REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ryy_1_E DATA FIRST_RESID 50 DATA SEQUENCE HDPLSVQTGS DIPASVXXXX XQQRDYIKRE VMVPMRDGVK LYTVIVIPKN DATA SEQUENCE ARNAPILLTR TPYNAKGRAN RVPNALTMRE VLPQGDDVFV EGGYIRVFQD DATA SEQUENCE IRGKYGSQGD YVMTRPPHGP LNPTKTDETT DAWDTVDWLV HNVPESNGRV DATA SEQUENCE GMTGSSAEGF TVVMALLDPH PALKVAAPES PMVDGWMGDD WFHYGAFRQG DATA SEQUENCE AFDYFVSQMT ARGGGNDIPR RDADDYTNFL KAGSAGSFAT QAGLDQYPFW DATA SEQUENCE QRMHAHPAYD AFWQGQALDK ILAQRKPTVP MLWEQGLWDQ EDMWGAIHAW DATA SEQUENCE QALKDADVKA PNTLVMGPWR HSGVNYNGST LGPLEFEGDT AHQYRRDVFR DATA SEQUENCE PFFDEYLKPG SASVHLPDAI IYNTGDQKWD YYRSWPSVCE SNCTGGLTPL DATA SEQUENCE YLADGHGLSF THPAADGADS YVSDPAHPVP FISRPFAFAQ SSRWKPWLVQ DATA SEQUENCE DQREAESRPD VVTYETEVLD EPVRVSGVPV ADLFAATSGT DSDWVVKLID DATA SEQUENCE VQPAMTPDDP KMGGYELPVS MDIFRGRYRK DFAKPEALQP DATLHYHFTL DATA SEQUENCE PAVNHVFAKG HRIMVQIQSS WFPLYDRNPQ KFVPNIFDAK PADYTVATQS DATA SEQUENCE IHHGGKEATS ILLPVVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 50 H HA 0.000 nan 4.556 nan 0.000 0.296 50 H C 0.000 175.329 175.328 0.001 0.000 0.993 50 H CA 0.000 56.049 56.048 0.001 0.000 1.023 50 H CB 0.000 29.763 29.762 0.001 0.000 1.292 51 D N 2.966 123.341 120.400 -0.042 0.000 2.316 51 D HA 0.148 4.788 4.640 -0.001 0.000 0.245 51 D C -1.443 174.802 176.300 -0.092 0.000 1.171 51 D CA -1.777 52.171 54.000 -0.088 0.000 0.856 51 D CB 1.702 42.491 40.800 -0.018 0.000 1.090 51 D HN 0.325 nan 8.370 nan 0.000 0.476 52 P HA -0.033 nan 4.420 nan 0.000 0.229 52 P C 1.406 178.693 177.300 -0.021 0.000 1.160 52 P CA 0.436 63.486 63.100 -0.084 0.000 0.777 52 P CB 0.470 32.105 31.700 -0.108 0.000 0.814 53 L N -1.641 119.569 121.223 -0.023 0.000 2.591 53 L HA 0.133 4.473 4.340 -0.001 0.000 0.228 53 L C 2.065 178.938 176.870 0.005 0.000 1.133 53 L CA 0.594 55.430 54.840 -0.007 0.000 0.880 53 L CB -0.199 41.853 42.059 -0.011 0.000 1.033 53 L HN -0.052 nan 8.230 nan 0.000 0.450 54 S N -1.715 113.993 115.700 0.014 0.000 2.830 54 S HA 0.198 4.668 4.470 -0.001 0.000 0.249 54 S C 0.432 175.057 174.600 0.042 0.000 1.084 54 S CA -0.175 58.039 58.200 0.024 0.000 0.852 54 S CB 0.921 64.134 63.200 0.022 0.000 0.802 54 S HN -0.054 nan 8.310 nan 0.000 0.481 55 V N 3.036 122.994 119.914 0.073 0.000 2.398 55 V HA 0.608 4.727 4.120 -0.001 0.000 0.286 55 V C -0.552 175.621 176.094 0.131 0.000 1.026 55 V CA -0.589 61.776 62.300 0.109 0.000 0.868 55 V CB 1.262 33.188 31.823 0.171 0.000 0.982 55 V HN 0.294 nan 8.190 nan 0.000 0.443 56 Q N 3.126 122.974 119.800 0.079 0.000 2.341 56 Q HA 0.452 4.792 4.340 -0.001 0.000 0.268 56 Q C 0.476 176.504 176.000 0.046 0.000 1.013 56 Q CA -0.050 55.795 55.803 0.070 0.000 0.798 56 Q CB 1.814 30.578 28.738 0.042 0.000 1.253 56 Q HN 0.886 nan 8.270 nan 0.000 0.457 57 T N -0.021 114.564 114.554 0.052 0.000 3.023 57 T HA 0.404 4.754 4.350 -0.001 0.000 0.253 57 T C 0.792 175.502 174.700 0.016 0.000 1.038 57 T CA 0.222 62.325 62.100 0.006 0.000 0.962 57 T CB 0.565 69.403 68.868 -0.051 0.000 1.018 57 T HN 0.487 nan 8.240 nan 0.000 0.521 58 G N 1.060 109.880 108.800 0.034 0.000 2.849 58 G HA2 0.552 4.511 3.960 -0.001 0.000 0.174 58 G HA3 0.552 4.511 3.960 -0.001 0.000 0.174 58 G C -0.768 174.144 174.900 0.020 0.000 1.370 58 G CA -0.550 44.566 45.100 0.026 0.000 1.040 58 G HN 0.317 nan 8.290 nan 0.000 0.582 59 S N -1.307 114.404 115.700 0.018 0.000 2.608 59 S HA 0.386 4.855 4.470 -0.001 0.000 0.291 59 S C -0.078 174.531 174.600 0.015 0.000 1.146 59 S CA -0.553 57.655 58.200 0.014 0.000 1.043 59 S CB 1.517 64.724 63.200 0.012 0.000 1.037 59 S HN 0.345 nan 8.310 nan 0.000 0.520 60 D N 2.079 122.487 120.400 0.013 0.000 2.339 60 D HA 0.271 4.910 4.640 -0.001 0.000 0.217 60 D C -0.206 176.101 176.300 0.011 0.000 1.050 60 D CA 0.368 54.375 54.000 0.012 0.000 0.856 60 D CB 0.039 40.846 40.800 0.011 0.000 0.922 60 D HN 0.454 nan 8.370 nan 0.000 0.518 61 I N 2.013 122.590 120.570 0.011 0.000 2.315 61 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 61 I C -1.905 174.218 176.117 0.011 0.000 1.006 61 I CA -1.852 59.454 61.300 0.010 0.000 1.265 61 I CB 1.370 39.376 38.000 0.010 0.000 1.387 61 I HN -0.268 nan 8.210 nan 0.000 0.475 62 P HA 0.135 nan 4.420 nan 0.000 0.269 62 P C 0.433 177.740 177.300 0.011 0.000 1.215 62 P CA -0.296 62.810 63.100 0.010 0.000 0.780 62 P CB 0.861 32.567 31.700 0.010 0.000 0.898 63 A N 1.543 124.370 122.820 0.010 0.000 1.902 63 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 63 A C 0.694 178.285 177.584 0.011 0.000 1.181 63 A CA 1.795 53.839 52.037 0.011 0.000 0.623 63 A CB -0.752 18.254 19.000 0.010 0.000 0.818 63 A HN 0.651 nan 8.150 nan 0.000 0.443 64 S N -1.532 114.175 115.700 0.011 0.000 2.592 64 S HA 0.518 4.987 4.470 -0.001 0.000 0.275 64 S C -0.476 174.131 174.600 0.012 0.000 1.169 64 S CA -0.407 57.800 58.200 0.013 0.000 0.958 64 S CB 0.921 64.129 63.200 0.013 0.000 1.095 64 S HN 0.950 nan 8.310 nan 0.000 0.471 72 Q N 0.899 120.673 119.800 -0.043 0.000 2.360 72 Q HA 0.276 4.615 4.340 -0.001 0.000 0.202 72 Q C -0.028 175.952 176.000 -0.033 0.000 0.915 72 Q CA 0.062 55.849 55.803 -0.027 0.000 0.943 72 Q CB 0.732 29.460 28.738 -0.016 0.000 1.064 72 Q HN 0.128 nan 8.270 nan 0.000 0.511 73 R N 0.644 121.096 120.500 -0.081 0.000 2.643 73 R HA 0.063 4.402 4.340 -0.001 0.000 0.272 73 R C 0.072 176.335 176.300 -0.062 0.000 0.995 73 R CA -0.178 55.851 56.100 -0.118 0.000 1.032 73 R CB 0.743 30.810 30.300 -0.389 0.000 1.126 73 R HN 0.046 nan 8.270 nan 0.000 0.505 74 D N 0.384 120.810 120.400 0.044 0.000 2.424 74 D HA 0.024 4.664 4.640 -0.001 0.000 0.220 74 D C -0.582 175.824 176.300 0.176 0.000 1.150 74 D CA -0.071 53.987 54.000 0.096 0.000 0.831 74 D CB -0.046 40.823 40.800 0.115 0.000 0.981 74 D HN 0.450 nan 8.370 nan 0.000 0.500 75 Y N -1.920 118.394 120.300 0.023 0.000 2.638 75 Y HA 0.664 5.214 4.550 -0.001 0.000 0.335 75 Y C -1.737 174.178 175.900 0.026 0.000 1.155 75 Y CA -1.715 56.401 58.100 0.027 0.000 1.046 75 Y CB 1.067 39.547 38.460 0.034 0.000 1.303 75 Y HN -0.232 nan 8.280 nan 0.000 0.460 76 I N 2.534 123.176 120.570 0.120 0.000 2.465 76 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 76 I C -0.819 175.408 176.117 0.183 0.000 1.014 76 I CA -0.900 60.419 61.300 0.032 0.000 1.093 76 I CB 2.153 40.170 38.000 0.029 0.000 1.267 76 I HN 0.591 nan 8.210 nan 0.000 0.431 77 K N 6.145 126.632 120.400 0.144 0.000 2.265 77 K HA 0.545 4.864 4.320 -0.001 0.000 0.267 77 K C -0.775 175.886 176.600 0.103 0.000 0.994 77 K CA -0.682 55.714 56.287 0.182 0.000 0.860 77 K CB 1.108 33.749 32.500 0.235 0.000 1.099 77 K HN 0.522 nan 8.250 nan 0.000 0.448 78 R N 2.852 123.404 120.500 0.087 0.000 2.437 78 R HA 0.203 4.542 4.340 -0.001 0.000 0.310 78 R C -0.984 175.328 176.300 0.020 0.000 0.955 78 R CA -0.547 55.592 56.100 0.064 0.000 0.851 78 R CB 1.564 31.912 30.300 0.081 0.000 1.161 78 R HN 0.599 nan 8.270 nan 0.000 0.446 79 E N 3.041 123.250 120.200 0.014 0.000 2.114 79 E HA 0.279 4.629 4.350 -0.001 0.000 0.266 79 E C -0.882 175.692 176.600 -0.044 0.000 0.896 79 E CA -0.661 55.704 56.400 -0.057 0.000 0.750 79 E CB 1.738 31.475 29.700 0.063 0.000 1.121 79 E HN 0.290 nan 8.360 nan 0.000 0.413 80 V N 0.005 119.830 119.914 -0.149 0.000 2.876 80 V HA 0.525 4.645 4.120 -0.001 0.000 0.312 80 V C -0.342 175.620 176.094 -0.221 0.000 1.085 80 V CA -1.169 61.049 62.300 -0.137 0.000 0.945 80 V CB 2.046 33.782 31.823 -0.144 0.000 1.017 80 V HN 0.553 nan 8.190 nan 0.000 0.428 81 M N 3.237 122.746 119.600 -0.153 0.000 2.206 81 M HA 0.405 4.884 4.480 -0.001 0.000 0.353 81 M C -0.557 175.572 176.300 -0.286 0.000 1.242 81 M CA -0.345 54.878 55.300 -0.129 0.000 1.179 81 M CB 0.804 33.394 32.600 -0.017 0.000 1.374 81 M HN 0.582 nan 8.290 nan 0.000 0.427 82 V N 7.356 127.008 119.914 -0.436 0.000 2.427 82 V HA 0.208 4.327 4.120 -0.001 0.000 0.268 82 V C -1.812 174.112 176.094 -0.283 0.000 1.046 82 V CA -1.125 60.795 62.300 -0.634 0.000 0.970 82 V CB 0.532 31.890 31.823 -0.776 0.000 1.001 82 V HN 0.545 nan 8.190 nan 0.000 0.476 83 P HA 0.284 nan 4.420 nan 0.000 0.280 83 P C -0.417 176.892 177.300 0.014 0.000 1.244 83 P CA -0.380 62.696 63.100 -0.040 0.000 0.784 83 P CB 0.977 32.686 31.700 0.016 0.000 0.913 84 M N 2.852 122.473 119.600 0.035 0.000 2.336 84 M HA 0.267 4.746 4.480 -0.001 0.000 0.256 84 M C 2.076 178.422 176.300 0.077 0.000 1.176 84 M CA -0.546 54.795 55.300 0.069 0.000 0.948 84 M CB 0.123 32.761 32.600 0.064 0.000 1.393 84 M HN 0.387 nan 8.290 nan 0.000 0.528 85 R N 0.644 121.192 120.500 0.080 0.000 2.237 85 R HA -0.105 4.235 4.340 -0.001 0.000 0.219 85 R C 0.426 176.751 176.300 0.041 0.000 1.080 85 R CA 1.646 57.783 56.100 0.061 0.000 0.995 85 R CB -0.476 29.846 30.300 0.038 0.000 0.875 85 R HN 0.663 nan 8.270 nan 0.000 0.462 86 D N -0.676 119.748 120.400 0.041 0.000 2.363 86 D HA 0.107 4.746 4.640 -0.001 0.000 0.214 86 D C 1.052 177.373 176.300 0.035 0.000 1.093 86 D CA 0.448 54.468 54.000 0.034 0.000 0.837 86 D CB 0.581 41.401 40.800 0.033 0.000 0.948 86 D HN 0.380 nan 8.370 nan 0.000 0.507 87 G N -0.010 108.814 108.800 0.039 0.000 2.217 87 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 87 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 87 G C 0.223 175.143 174.900 0.033 0.000 0.990 87 G CA 0.137 45.258 45.100 0.036 0.000 0.627 87 G HN 0.357 nan 8.290 nan 0.000 0.522 88 V N 1.914 121.849 119.914 0.036 0.000 2.521 88 V HA 0.338 4.457 4.120 -0.001 0.000 0.286 88 V C 0.809 176.920 176.094 0.027 0.000 1.034 88 V CA 0.309 62.631 62.300 0.036 0.000 1.045 88 V CB 1.218 33.069 31.823 0.047 0.000 0.974 88 V HN 0.352 nan 8.190 nan 0.000 0.480 89 K N 5.583 125.996 120.400 0.021 0.000 2.172 89 K HA 0.620 4.940 4.320 -0.001 0.000 0.276 89 K C -0.885 175.724 176.600 0.016 0.000 1.013 89 K CA -0.375 55.912 56.287 0.000 0.000 0.913 89 K CB 1.209 33.709 32.500 -0.001 0.000 1.055 89 K HN 0.501 nan 8.250 nan 0.000 0.461 90 L N 3.350 124.564 121.223 -0.016 0.000 2.322 90 L HA 0.300 4.639 4.340 -0.001 0.000 0.281 90 L C -0.622 176.261 176.870 0.022 0.000 1.014 90 L CA -1.166 53.688 54.840 0.024 0.000 0.815 90 L CB 0.869 42.934 42.059 0.011 0.000 1.247 90 L HN 0.593 nan 8.230 nan 0.000 0.421 91 Y N 3.025 123.311 120.300 -0.023 0.000 2.650 91 Y HA 0.106 4.656 4.550 -0.001 0.000 0.342 91 Y C -0.121 175.769 175.900 -0.018 0.000 1.110 91 Y CA 0.033 58.122 58.100 -0.019 0.000 1.438 91 Y CB 0.337 38.809 38.460 0.020 0.000 1.181 91 Y HN 0.459 nan 8.280 nan 0.000 0.526 92 T N 6.396 120.666 114.554 -0.473 0.000 2.812 92 T HA 0.495 4.845 4.350 -0.001 0.000 0.282 92 T C -0.929 173.499 174.700 -0.453 0.000 0.990 92 T CA -0.740 61.135 62.100 -0.374 0.000 0.960 92 T CB 1.116 69.818 68.868 -0.277 0.000 0.948 92 T HN 0.340 nan 8.240 nan 0.000 0.438 93 V N 4.677 124.421 119.914 -0.283 0.000 2.370 93 V HA 0.498 4.617 4.120 -0.001 0.000 0.283 93 V C -0.177 175.909 176.094 -0.013 0.000 1.023 93 V CA -0.812 61.394 62.300 -0.157 0.000 0.857 93 V CB 0.920 32.715 31.823 -0.047 0.000 0.985 93 V HN 0.810 nan 8.190 nan 0.000 0.443 94 I N 5.186 125.764 120.570 0.013 0.000 2.390 94 I HA 0.379 4.548 4.170 -0.001 0.000 0.283 94 I C -0.461 175.708 176.117 0.087 0.000 1.016 94 I CA -0.704 60.629 61.300 0.056 0.000 1.151 94 I CB 1.748 39.794 38.000 0.077 0.000 1.293 94 I HN 0.292 nan 8.210 nan 0.000 0.458 95 V N 7.620 127.589 119.914 0.091 0.000 2.334 95 V HA 0.389 4.508 4.120 -0.001 0.000 0.267 95 V C 0.112 176.271 176.094 0.109 0.000 1.040 95 V CA -0.246 62.125 62.300 0.117 0.000 0.866 95 V CB 0.796 32.651 31.823 0.053 0.000 1.019 95 V HN 0.489 nan 8.190 nan 0.000 0.468 96 I N 7.629 128.283 120.570 0.141 0.000 2.378 96 I HA 0.431 4.601 4.170 -0.001 0.000 0.291 96 I C -2.374 173.825 176.117 0.137 0.000 0.992 96 I CA -2.167 59.197 61.300 0.107 0.000 1.154 96 I CB 2.275 40.320 38.000 0.074 0.000 1.315 96 I HN 0.405 nan 8.210 nan 0.000 0.448 97 P HA 0.054 nan 4.420 nan 0.000 0.269 97 P C -0.659 176.691 177.300 0.083 0.000 1.209 97 P CA -0.503 62.668 63.100 0.118 0.000 0.776 97 P CB 0.524 32.274 31.700 0.084 0.000 0.876 98 K N 2.829 123.276 120.400 0.079 0.000 2.485 98 K HA -0.045 4.274 4.320 -0.001 0.000 0.277 98 K C 0.677 177.293 176.600 0.027 0.000 0.990 98 K CA 0.251 56.562 56.287 0.040 0.000 0.994 98 K CB -0.264 32.253 32.500 0.029 0.000 0.906 98 K HN 0.449 nan 8.250 nan 0.000 0.488 99 N N -0.467 118.242 118.700 0.014 0.000 2.717 99 N HA -0.250 4.489 4.740 -0.001 0.000 0.248 99 N C -0.746 174.766 175.510 0.004 0.000 1.099 99 N CA 1.285 54.339 53.050 0.006 0.000 0.843 99 N CB -1.301 37.188 38.487 0.004 0.000 1.155 99 N HN 0.612 nan 8.380 nan 0.000 0.580 100 A N 0.977 123.801 122.820 0.008 0.000 2.388 100 A HA 0.525 4.844 4.320 -0.001 0.000 0.257 100 A C 0.862 178.438 177.584 -0.013 0.000 1.095 100 A CA -0.053 51.984 52.037 -0.001 0.000 0.791 100 A CB 0.633 19.637 19.000 0.007 0.000 1.029 100 A HN 0.415 nan 8.150 nan 0.000 0.489 101 R N 1.174 121.659 120.500 -0.025 0.000 2.668 101 R HA 0.470 4.809 4.340 -0.001 0.000 0.272 101 R C -0.549 175.721 176.300 -0.049 0.000 1.019 101 R CA -0.329 55.750 56.100 -0.034 0.000 0.894 101 R CB 0.539 30.822 30.300 -0.029 0.000 1.228 101 R HN 0.785 nan 8.270 nan 0.000 0.460 102 N N -0.462 118.202 118.700 -0.059 0.000 2.735 102 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 102 N C -1.133 174.318 175.510 -0.098 0.000 1.083 102 N CA 1.050 54.056 53.050 -0.074 0.000 0.703 102 N CB -0.555 37.894 38.487 -0.064 0.000 1.005 102 N HN 0.769 nan 8.380 nan 0.000 0.550 103 A N 0.240 122.997 122.820 -0.106 0.000 2.303 103 A HA 0.683 5.003 4.320 -0.001 0.000 0.317 103 A C -2.158 175.304 177.584 -0.203 0.000 1.149 103 A CA -1.273 50.673 52.037 -0.153 0.000 0.822 103 A CB 0.914 19.848 19.000 -0.109 0.000 1.131 103 A HN 0.070 nan 8.150 nan 0.000 0.493 104 P HA 0.320 nan 4.420 nan 0.000 0.274 104 P C -0.798 176.361 177.300 -0.235 0.000 1.237 104 P CA 0.090 62.970 63.100 -0.366 0.000 0.793 104 P CB 0.774 32.065 31.700 -0.683 0.000 0.977 105 I N 1.936 122.441 120.570 -0.109 0.000 2.354 105 I HA 0.239 4.409 4.170 -0.001 0.000 0.292 105 I C 0.013 176.148 176.117 0.031 0.000 0.989 105 I CA -0.979 60.303 61.300 -0.030 0.000 1.188 105 I CB 1.570 39.534 38.000 -0.060 0.000 1.342 105 I HN 0.160 nan 8.210 nan 0.000 0.457 106 L N 8.300 129.541 121.223 0.030 0.000 2.276 106 L HA 0.524 4.864 4.340 -0.001 0.000 0.286 106 L C -0.969 175.796 176.870 -0.175 0.000 1.024 106 L CA -0.337 54.455 54.840 -0.080 0.000 0.826 106 L CB 1.279 43.170 42.059 -0.279 0.000 1.211 106 L HN 0.490 nan 8.230 nan 0.000 0.422 107 L N 4.550 125.683 121.223 -0.150 0.000 2.334 107 L HA 0.833 5.173 4.340 -0.001 0.000 0.276 107 L C -0.741 176.004 176.870 -0.208 0.000 1.014 107 L CA 0.361 55.092 54.840 -0.182 0.000 0.815 107 L CB 2.248 44.243 42.059 -0.106 0.000 1.268 107 L HN 0.618 nan 8.230 nan 0.000 0.428 108 T N 4.274 118.661 114.554 -0.279 0.000 3.011 108 T HA 0.477 4.826 4.350 -0.001 0.000 0.303 108 T C -0.755 173.928 174.700 -0.029 0.000 0.997 108 T CA -0.573 61.410 62.100 -0.194 0.000 1.007 108 T CB 1.003 69.641 68.868 -0.384 0.000 1.017 108 T HN 0.588 nan 8.240 nan 0.000 0.443 109 R N 1.864 122.394 120.500 0.050 0.000 2.265 109 R HA 0.707 5.046 4.340 -0.001 0.000 0.319 109 R C -0.146 176.246 176.300 0.153 0.000 1.006 109 R CA -0.660 55.502 56.100 0.103 0.000 0.880 109 R CB 1.519 31.870 30.300 0.084 0.000 1.077 109 R HN 0.528 nan 8.270 nan 0.000 0.454 110 T N 2.221 116.876 114.554 0.169 0.000 2.923 110 T HA 0.382 4.732 4.350 -0.001 0.000 0.311 110 T C -2.424 172.303 174.700 0.044 0.000 1.183 110 T CA -1.850 60.318 62.100 0.114 0.000 1.020 110 T CB 1.917 70.914 68.868 0.215 0.000 1.165 110 T HN 0.335 nan 8.240 nan 0.000 0.482 111 P HA 0.246 nan 4.420 nan 0.000 0.266 111 P C -0.280 177.022 177.300 0.003 0.000 1.381 111 P CA -0.066 62.990 63.100 -0.073 0.000 0.940 111 P CB -0.142 31.491 31.700 -0.111 0.000 1.435 112 Y N 0.552 120.927 120.300 0.125 0.000 2.746 112 Y HA 0.289 4.838 4.550 -0.001 0.000 0.312 112 Y C 0.633 176.379 175.900 -0.257 0.000 1.117 112 Y CA -1.541 56.576 58.100 0.029 0.000 1.324 112 Y CB -1.320 37.188 38.460 0.079 0.000 1.173 112 Y HN 0.109 nan 8.280 nan 0.000 0.529 113 N N 0.182 118.619 118.700 -0.438 0.000 2.411 113 N HA -0.207 4.532 4.740 -0.001 0.000 0.286 113 N C 0.835 176.166 175.510 -0.298 0.000 1.382 113 N CA 0.258 52.818 53.050 -0.818 0.000 0.630 113 N CB -0.217 37.519 38.487 -1.253 0.000 0.904 113 N HN 0.468 nan 8.380 nan 0.000 0.516 114 A N 3.930 126.699 122.820 -0.084 0.000 1.908 114 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 114 A C 1.974 179.554 177.584 -0.008 0.000 1.181 114 A CA 1.962 54.013 52.037 0.024 0.000 0.627 114 A CB -0.263 18.865 19.000 0.214 0.000 0.818 114 A HN 0.779 nan 8.150 nan 0.000 0.445 115 K N -0.800 119.667 120.400 0.111 0.000 2.057 115 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 115 K C 1.977 178.552 176.600 -0.042 0.000 1.049 115 K CA 1.436 57.794 56.287 0.118 0.000 0.931 115 K CB -0.474 32.102 32.500 0.127 0.000 0.714 115 K HN 0.404 nan 8.250 nan 0.000 0.440 116 G N 0.485 109.206 108.800 -0.131 0.000 2.403 116 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 116 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 116 G C 1.442 176.223 174.900 -0.199 0.000 1.154 116 G CA 0.049 45.062 45.100 -0.144 0.000 0.784 116 G HN 0.132 nan 8.290 nan 0.000 0.538 117 R N 0.805 121.106 120.500 -0.332 0.000 2.115 117 R HA 0.066 4.406 4.340 -0.001 0.000 0.230 117 R C 2.243 178.166 176.300 -0.628 0.000 1.111 117 R CA 1.013 56.770 56.100 -0.571 0.000 0.976 117 R CB -0.605 29.102 30.300 -0.988 0.000 0.870 117 R HN 0.320 nan 8.270 nan 0.000 0.445 118 A N 0.817 123.363 122.820 -0.457 0.000 2.476 118 A HA 0.129 4.449 4.320 -0.001 0.000 0.263 118 A C 0.093 177.619 177.584 -0.097 0.000 1.342 118 A CA -0.096 51.826 52.037 -0.191 0.000 0.926 118 A CB -0.075 18.920 19.000 -0.008 0.000 1.019 118 A HN 0.063 nan 8.150 nan 0.000 0.515 119 N N -0.028 118.606 118.700 -0.111 0.000 2.651 119 N HA 0.117 4.856 4.740 -0.001 0.000 0.277 119 N C 0.870 176.351 175.510 -0.049 0.000 1.787 119 N CA -0.273 52.746 53.050 -0.052 0.000 0.818 119 N CB 0.256 38.728 38.487 -0.024 0.000 1.316 119 N HN 0.403 nan 8.380 nan 0.000 0.503 120 R N -0.352 120.117 120.500 -0.051 0.000 2.083 120 R HA 0.016 4.355 4.340 -0.001 0.000 0.237 120 R C -0.214 176.081 176.300 -0.008 0.000 1.137 120 R CA 1.282 57.367 56.100 -0.026 0.000 0.951 120 R CB 0.266 30.557 30.300 -0.015 0.000 0.851 120 R HN 0.011 nan 8.270 nan 0.000 0.434 121 V N 4.171 124.082 119.914 -0.004 0.000 2.325 121 V HA 0.243 4.363 4.120 -0.001 0.000 0.280 121 V C -2.296 173.810 176.094 0.021 0.000 1.016 121 V CA -1.832 60.475 62.300 0.011 0.000 0.818 121 V CB 1.494 33.327 31.823 0.017 0.000 1.019 121 V HN 0.198 nan 8.190 nan 0.000 0.434 122 P HA -0.055 nan 4.420 nan 0.000 0.255 122 P C 0.281 177.615 177.300 0.057 0.000 1.161 122 P CA 0.708 63.828 63.100 0.033 0.000 0.768 122 P CB -0.122 31.593 31.700 0.025 0.000 0.746 123 N N -0.324 118.428 118.700 0.086 0.000 2.727 123 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 123 N C 0.329 175.925 175.510 0.143 0.000 1.048 123 N CA 0.599 53.725 53.050 0.127 0.000 0.714 123 N CB -1.436 37.102 38.487 0.085 0.000 0.959 123 N HN 0.633 nan 8.380 nan 0.000 0.544 124 A N -0.216 122.697 122.820 0.155 0.000 2.429 124 A HA 0.286 4.606 4.320 -0.001 0.000 0.242 124 A C 1.388 179.113 177.584 0.235 0.000 1.088 124 A CA 0.010 52.136 52.037 0.147 0.000 0.784 124 A CB 0.280 19.338 19.000 0.096 0.000 1.038 124 A HN 0.360 nan 8.150 nan 0.000 0.501 125 L N -0.039 121.282 121.223 0.164 0.000 2.418 125 L HA 0.067 4.407 4.340 -0.001 0.000 0.218 125 L C 0.969 177.976 176.870 0.229 0.000 1.125 125 L CA 1.077 56.007 54.840 0.150 0.000 0.835 125 L CB -0.657 41.447 42.059 0.075 0.000 0.953 125 L HN 0.888 nan 8.230 nan 0.000 0.454 126 T N -4.655 110.037 114.554 0.230 0.000 2.887 126 T HA 0.283 4.633 4.350 -0.001 0.000 0.288 126 T C 0.577 175.331 174.700 0.090 0.000 1.021 126 T CA -0.669 61.549 62.100 0.197 0.000 1.000 126 T CB 2.451 71.375 68.868 0.093 0.000 1.034 126 T HN -0.052 nan 8.240 nan 0.000 0.467 127 M N 0.628 120.245 119.600 0.029 0.000 2.159 127 M HA -0.017 4.462 4.480 -0.001 0.000 0.263 127 M C 2.379 178.590 176.300 -0.147 0.000 1.063 127 M CA 1.466 56.613 55.300 -0.255 0.000 1.110 127 M CB -0.199 32.343 32.600 -0.097 0.000 1.374 127 M HN 0.739 nan 8.290 nan 0.000 0.411 128 R N 0.518 120.990 120.500 -0.047 0.000 2.105 128 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 128 R C 1.718 177.998 176.300 -0.034 0.000 1.135 128 R CA 2.035 58.118 56.100 -0.029 0.000 0.967 128 R CB -0.302 29.994 30.300 -0.007 0.000 0.861 128 R HN 0.505 nan 8.270 nan 0.000 0.442 129 E N -0.999 119.184 120.200 -0.029 0.000 2.051 129 E HA -0.104 4.245 4.350 -0.001 0.000 0.189 129 E C 1.823 178.398 176.600 -0.042 0.000 0.979 129 E CA 1.154 57.544 56.400 -0.017 0.000 0.803 129 E CB -0.045 29.663 29.700 0.013 0.000 0.761 129 E HN 0.129 nan 8.360 nan 0.000 0.451 130 V N 1.259 121.113 119.914 -0.101 0.000 2.594 130 V HA -0.112 4.008 4.120 -0.001 0.000 0.253 130 V C 0.944 176.968 176.094 -0.118 0.000 1.069 130 V CA 0.975 63.189 62.300 -0.143 0.000 1.082 130 V CB -0.058 31.567 31.823 -0.331 0.000 0.680 130 V HN 0.068 nan 8.190 nan 0.000 0.469 131 L N 0.007 121.172 121.223 -0.096 0.000 2.352 131 L HA 0.432 4.772 4.340 -0.001 0.000 0.269 131 L C -2.165 174.701 176.870 -0.006 0.000 1.034 131 L CA -2.043 52.781 54.840 -0.025 0.000 0.806 131 L CB 1.153 43.211 42.059 -0.001 0.000 1.244 131 L HN -0.027 nan 8.230 nan 0.000 0.447 132 P HA -0.031 nan 4.420 nan 0.000 0.271 132 P C -0.038 177.248 177.300 -0.023 0.000 1.244 132 P CA -0.193 62.909 63.100 0.004 0.000 0.793 132 P CB 0.487 32.200 31.700 0.021 0.000 0.984 133 Q N 0.876 120.640 119.800 -0.060 0.000 2.124 133 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 133 Q C 1.957 177.893 176.000 -0.108 0.000 0.977 133 Q CA 2.094 57.852 55.803 -0.074 0.000 0.850 133 Q CB -1.023 27.682 28.738 -0.055 0.000 0.901 133 Q HN 0.680 nan 8.270 nan 0.000 0.429 134 G N -0.229 108.462 108.800 -0.181 0.000 2.625 134 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.214 134 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.214 134 G C 0.455 175.356 174.900 0.001 0.000 1.132 134 G CA 0.725 45.755 45.100 -0.117 0.000 0.782 134 G HN 0.342 nan 8.290 nan 0.000 0.538 135 D N 0.513 120.920 120.400 0.012 0.000 2.363 135 D HA 0.044 4.683 4.640 -0.001 0.000 0.214 135 D C 1.906 178.226 176.300 0.033 0.000 1.093 135 D CA 0.293 54.335 54.000 0.070 0.000 0.837 135 D CB 0.192 41.022 40.800 0.050 0.000 0.948 135 D HN 0.376 nan 8.370 nan 0.000 0.507 136 D N 0.862 121.249 120.400 -0.021 0.000 2.126 136 D HA -0.208 4.432 4.640 -0.001 0.000 0.190 136 D C 2.000 178.237 176.300 -0.106 0.000 1.001 136 D CA 1.833 55.807 54.000 -0.043 0.000 0.841 136 D CB -0.880 39.906 40.800 -0.023 0.000 0.949 136 D HN 0.257 nan 8.370 nan 0.000 0.446 137 V N -2.443 117.323 119.914 -0.247 0.000 2.626 137 V HA -0.080 4.040 4.120 -0.001 0.000 0.252 137 V C 2.381 178.125 176.094 -0.583 0.000 1.067 137 V CA 1.141 63.167 62.300 -0.456 0.000 1.081 137 V CB -1.286 30.114 31.823 -0.704 0.000 0.686 137 V HN -0.005 nan 8.190 nan 0.000 0.468 138 F N 0.179 119.911 119.950 -0.363 0.000 2.512 138 F HA 0.164 4.690 4.527 -0.001 0.000 0.296 138 F C 2.294 178.010 175.800 -0.141 0.000 1.110 138 F CA 0.985 58.719 58.000 -0.444 0.000 1.446 138 F CB -0.491 38.125 39.000 -0.639 0.000 1.092 138 F HN -0.020 nan 8.300 nan 0.000 0.554 139 V N -0.332 119.605 119.914 0.038 0.000 2.488 139 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 139 V C 2.025 178.142 176.094 0.038 0.000 1.046 139 V CA 1.628 63.957 62.300 0.049 0.000 1.053 139 V CB -0.422 31.410 31.823 0.014 0.000 0.679 139 V HN 0.226 nan 8.190 nan 0.000 0.458 140 E N 0.320 120.513 120.200 -0.012 0.000 2.268 140 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 140 E C 2.097 178.702 176.600 0.008 0.000 0.995 140 E CA 1.007 57.397 56.400 -0.016 0.000 0.836 140 E CB -0.241 29.427 29.700 -0.053 0.000 0.763 140 E HN 0.613 nan 8.360 nan 0.000 0.491 141 G N -0.753 108.072 108.800 0.043 0.000 3.042 141 G HA2 0.163 4.123 3.960 -0.001 0.000 0.212 141 G HA3 0.163 4.123 3.960 -0.001 0.000 0.212 141 G C 0.964 175.995 174.900 0.219 0.000 1.166 141 G CA 0.109 45.297 45.100 0.148 0.000 0.767 141 G HN 0.354 nan 8.290 nan 0.000 0.546 142 G N -0.877 108.029 108.800 0.177 0.000 2.198 142 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.257 142 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.257 142 G C 0.130 175.114 174.900 0.141 0.000 1.042 142 G CA 0.044 45.218 45.100 0.125 0.000 0.791 142 G HN 0.366 nan 8.290 nan 0.000 0.502 143 Y N -0.868 119.460 120.300 0.046 0.000 2.299 143 Y HA 0.569 5.118 4.550 -0.001 0.000 0.335 143 Y C 1.415 177.323 175.900 0.013 0.000 1.287 143 Y CA -0.497 57.630 58.100 0.043 0.000 1.424 143 Y CB 0.617 39.134 38.460 0.094 0.000 1.326 143 Y HN 0.167 nan 8.280 nan 0.000 0.567 144 I N 3.021 123.661 120.570 0.116 0.000 2.321 144 I HA 0.264 4.433 4.170 -0.001 0.000 0.291 144 I C -0.301 175.843 176.117 0.046 0.000 0.998 144 I CA -0.770 60.566 61.300 0.059 0.000 1.227 144 I CB 0.955 38.962 38.000 0.011 0.000 1.368 144 I HN 0.338 nan 8.210 nan 0.000 0.466 145 R N 5.590 126.107 120.500 0.028 0.000 2.297 145 R HA 0.571 4.911 4.340 -0.001 0.000 0.308 145 R C -1.424 174.852 176.300 -0.040 0.000 1.029 145 R CA -0.371 55.707 56.100 -0.036 0.000 0.929 145 R CB 0.993 31.291 30.300 -0.005 0.000 1.046 145 R HN 0.383 nan 8.270 nan 0.000 0.461 146 V N 5.973 125.801 119.914 -0.144 0.000 2.483 146 V HA 0.486 4.605 4.120 -0.001 0.000 0.297 146 V C -1.077 174.880 176.094 -0.227 0.000 1.027 146 V CA -0.613 61.625 62.300 -0.104 0.000 0.855 146 V CB 1.403 33.183 31.823 -0.072 0.000 0.995 146 V HN 0.578 nan 8.190 nan 0.000 0.424 147 F N 3.356 123.286 119.950 -0.033 0.000 2.477 147 F HA 0.583 5.110 4.527 -0.001 0.000 0.335 147 F C 0.101 175.879 175.800 -0.037 0.000 1.130 147 F CA -0.262 57.726 58.000 -0.019 0.000 0.948 147 F CB 1.939 40.936 39.000 -0.006 0.000 1.154 147 F HN 0.430 nan 8.300 nan 0.000 0.439 148 Q N 3.045 122.949 119.800 0.173 0.000 2.353 148 Q HA 0.296 4.635 4.340 -0.001 0.000 0.268 148 Q C -1.507 174.587 176.000 0.157 0.000 1.045 148 Q CA -0.934 54.930 55.803 0.101 0.000 0.811 148 Q CB 1.786 30.543 28.738 0.031 0.000 1.305 148 Q HN 0.462 nan 8.270 nan 0.000 0.447 149 D N 4.001 124.510 120.400 0.182 0.000 2.312 149 D HA 0.197 4.837 4.640 -0.001 0.000 0.252 149 D C 0.353 176.749 176.300 0.160 0.000 1.150 149 D CA -0.039 54.079 54.000 0.197 0.000 0.870 149 D CB 0.542 41.501 40.800 0.265 0.000 1.153 149 D HN 0.543 nan 8.370 nan 0.000 0.457 150 I N -0.639 120.025 120.570 0.155 0.000 3.060 150 I HA 0.185 4.355 4.170 -0.001 0.000 0.285 150 I C 0.839 177.061 176.117 0.175 0.000 1.190 150 I CA -0.815 60.586 61.300 0.169 0.000 1.363 150 I CB 0.641 38.769 38.000 0.214 0.000 1.396 150 I HN 0.163 nan 8.210 nan 0.000 0.607 151 R N 3.203 123.814 120.500 0.184 0.000 2.486 151 R HA 0.068 4.407 4.340 -0.001 0.000 0.304 151 R C 1.035 177.476 176.300 0.235 0.000 0.913 151 R CA 1.333 57.541 56.100 0.179 0.000 1.124 151 R CB -0.541 29.858 30.300 0.165 0.000 0.891 151 R HN 1.172 nan 8.270 nan 0.000 0.410 152 G N 3.028 111.925 108.800 0.162 0.000 2.176 152 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.253 152 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.253 152 G C -0.367 174.533 174.900 0.000 0.000 0.979 152 G CA 0.170 45.358 45.100 0.146 0.000 0.641 152 G HN 0.508 nan 8.290 nan 0.000 0.530 153 K N -0.539 119.845 120.400 -0.027 0.000 2.270 153 K HA 0.670 4.990 4.320 -0.001 0.000 0.255 153 K C 0.876 177.516 176.600 0.068 0.000 0.936 153 K CA -0.874 55.345 56.287 -0.114 0.000 0.809 153 K CB 1.302 33.723 32.500 -0.131 0.000 1.131 153 K HN 0.201 nan 8.250 nan 0.000 0.427 154 Y N 0.290 120.531 120.300 -0.098 0.000 2.817 154 Y HA -0.445 4.104 4.550 -0.001 0.000 0.471 154 Y C 1.748 177.576 175.900 -0.120 0.000 1.142 154 Y CA 2.139 60.182 58.100 -0.095 0.000 2.725 154 Y CB -1.465 36.947 38.460 -0.080 0.000 1.169 154 Y HN 0.769 nan 8.280 nan 0.000 0.619 155 G N 0.053 108.862 108.800 0.015 0.000 2.920 155 G HA2 0.242 4.201 3.960 -0.001 0.000 0.208 155 G HA3 0.242 4.201 3.960 -0.001 0.000 0.208 155 G C 0.177 175.090 174.900 0.022 0.000 1.159 155 G CA 0.767 45.764 45.100 -0.170 0.000 0.784 155 G HN 0.275 nan 8.290 nan 0.000 0.535 156 S N -0.010 115.746 115.700 0.093 0.000 2.616 156 S HA 0.428 4.897 4.470 -0.001 0.000 0.277 156 S C 0.268 174.905 174.600 0.062 0.000 1.234 156 S CA -0.570 57.694 58.200 0.105 0.000 1.028 156 S CB 1.530 64.807 63.200 0.128 0.000 0.988 156 S HN 0.443 nan 8.310 nan 0.000 0.522 157 Q N 0.370 120.207 119.800 0.060 0.000 2.173 157 Q HA 0.686 5.025 4.340 -0.001 0.000 0.186 157 Q C 0.590 176.627 176.000 0.062 0.000 1.018 157 Q CA -0.612 55.220 55.803 0.047 0.000 1.064 157 Q CB 0.385 29.147 28.738 0.039 0.000 1.130 157 Q HN 0.958 nan 8.270 nan 0.000 0.553 158 G N 0.478 109.311 108.800 0.056 0.000 2.796 158 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.571 158 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.571 158 G C -1.432 173.517 174.900 0.081 0.000 1.370 158 G CA -0.678 44.462 45.100 0.067 0.000 0.856 158 G HN 0.559 nan 8.290 nan 0.000 0.538 159 D N -0.358 120.094 120.400 0.087 0.000 2.255 159 D HA 0.474 5.114 4.640 -0.001 0.000 0.249 159 D C -0.241 176.153 176.300 0.156 0.000 1.078 159 D CA 0.161 54.220 54.000 0.099 0.000 0.896 159 D CB 1.357 42.196 40.800 0.064 0.000 1.194 159 D HN 0.455 nan 8.370 nan 0.000 0.429 160 Y N 1.745 122.064 120.300 0.031 0.000 2.326 160 Y HA 0.392 4.942 4.550 -0.001 0.000 0.337 160 Y C -0.997 174.926 175.900 0.039 0.000 1.023 160 Y CA -0.616 57.506 58.100 0.037 0.000 1.143 160 Y CB 0.883 39.356 38.460 0.022 0.000 1.183 160 Y HN 0.040 nan 8.280 nan 0.000 0.485 161 V N 8.512 128.079 119.914 -0.579 0.000 2.443 161 V HA 0.201 4.320 4.120 -0.001 0.000 0.293 161 V C -0.183 175.433 176.094 -0.798 0.000 1.021 161 V CA -1.039 60.962 62.300 -0.498 0.000 0.848 161 V CB 1.225 32.957 31.823 -0.152 0.000 0.998 161 V HN 0.882 nan 8.190 nan 0.000 0.424 162 M N 6.050 125.150 119.600 -0.833 0.000 2.390 162 M HA 0.162 4.641 4.480 -0.001 0.000 0.353 162 M C 0.917 176.958 176.300 -0.431 0.000 1.623 162 M CA 1.173 56.026 55.300 -0.745 0.000 1.065 162 M CB -0.651 31.259 32.600 -1.150 0.000 2.025 162 M HN 1.205 nan 8.290 nan 0.000 0.461 163 T N 2.463 116.839 114.554 -0.298 0.000 3.626 163 T HA -0.253 4.097 4.350 -0.001 0.000 0.393 163 T C 0.073 174.785 174.700 0.020 0.000 0.765 163 T CA 0.954 62.830 62.100 -0.373 0.000 2.006 163 T CB -1.723 66.949 68.868 -0.326 0.000 1.739 163 T HN 1.014 nan 8.240 nan 0.000 0.720 164 R N 1.625 122.201 120.500 0.126 0.000 2.526 164 R HA 0.154 4.494 4.340 -0.001 0.000 0.319 164 R C -2.032 174.416 176.300 0.245 0.000 0.888 164 R CA -0.834 55.361 56.100 0.159 0.000 1.127 164 R CB 0.185 30.575 30.300 0.149 0.000 0.888 164 R HN 0.368 nan 8.270 nan 0.000 0.410 165 P HA 0.062 nan 4.420 nan 0.000 0.269 165 P C -2.414 174.951 177.300 0.109 0.000 1.209 165 P CA -1.012 62.151 63.100 0.105 0.000 0.776 165 P CB 0.392 32.090 31.700 -0.003 0.000 0.876 166 P HA 0.015 nan 4.420 nan 0.000 0.272 166 P C -0.324 177.032 177.300 0.093 0.000 1.240 166 P CA -0.033 63.130 63.100 0.105 0.000 0.791 166 P CB 0.224 31.982 31.700 0.097 0.000 0.978 167 H N -0.337 118.751 119.070 0.030 0.000 3.094 167 H HA 0.352 4.908 4.556 -0.001 0.000 0.320 167 H C 0.817 176.152 175.328 0.011 0.000 1.000 167 H CA 2.296 58.355 56.048 0.017 0.000 1.413 167 H CB -0.469 29.299 29.762 0.010 0.000 1.405 167 H HN 0.780 nan 8.280 nan 0.000 0.586 168 G N 3.746 112.221 108.800 -0.542 0.000 2.455 168 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.223 168 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.223 168 G C -2.074 172.666 174.900 -0.268 0.000 1.226 168 G CA -0.301 44.576 45.100 -0.371 0.000 0.948 168 G HN 0.485 nan 8.290 nan 0.000 0.478 169 P HA 0.115 nan 4.420 nan 0.000 0.223 169 P C 1.477 178.725 177.300 -0.087 0.000 1.151 169 P CA 0.870 63.905 63.100 -0.109 0.000 0.787 169 P CB 0.197 31.846 31.700 -0.084 0.000 0.788 170 L N -1.853 119.316 121.223 -0.091 0.000 2.640 170 L HA 0.255 4.595 4.340 -0.001 0.000 0.230 170 L C 0.631 177.479 176.870 -0.036 0.000 1.123 170 L CA 0.136 54.940 54.840 -0.060 0.000 0.900 170 L CB -0.209 41.792 42.059 -0.097 0.000 1.146 170 L HN -0.059 nan 8.230 nan 0.000 0.484 171 N N 0.115 118.779 118.700 -0.060 0.000 2.701 171 N HA 0.181 4.920 4.740 -0.001 0.000 0.258 171 N C -2.421 173.055 175.510 -0.057 0.000 1.262 171 N CA -1.185 51.852 53.050 -0.021 0.000 0.780 171 N CB 1.601 40.104 38.487 0.026 0.000 1.380 171 N HN -0.260 nan 8.380 nan 0.000 0.548 172 P HA 0.086 nan 4.420 nan 0.000 0.255 172 P C 0.411 177.784 177.300 0.121 0.000 1.248 172 P CA 0.218 63.319 63.100 0.000 0.000 0.807 172 P CB -0.046 31.651 31.700 -0.005 0.000 1.150 173 T N -2.406 112.225 114.554 0.128 0.000 2.732 173 T HA 0.200 4.549 4.350 -0.001 0.000 0.287 173 T C 1.240 176.025 174.700 0.141 0.000 0.993 173 T CA -0.367 61.802 62.100 0.115 0.000 0.966 173 T CB 0.896 69.812 68.868 0.079 0.000 1.047 173 T HN -0.195 nan 8.240 nan 0.000 0.527 174 K N 0.451 120.885 120.400 0.056 0.000 2.418 174 K HA 0.100 4.419 4.320 -0.001 0.000 0.195 174 K C 1.226 177.813 176.600 -0.022 0.000 1.035 174 K CA 0.530 56.807 56.287 -0.017 0.000 1.003 174 K CB -0.222 32.263 32.500 -0.026 0.000 0.793 174 K HN 0.913 nan 8.250 nan 0.000 0.494 175 T N -0.399 114.175 114.554 0.034 0.000 2.930 175 T HA 0.530 4.880 4.350 -0.001 0.000 0.290 175 T C -0.640 174.108 174.700 0.080 0.000 1.052 175 T CA -0.851 61.276 62.100 0.044 0.000 1.017 175 T CB 2.592 71.491 68.868 0.051 0.000 1.137 175 T HN 0.061 nan 8.240 nan 0.000 0.511 176 D N -0.385 120.065 120.400 0.083 0.000 2.970 176 D HA 0.245 4.884 4.640 -0.001 0.000 0.344 176 D C 0.399 176.760 176.300 0.101 0.000 1.365 176 D CA -0.605 53.457 54.000 0.103 0.000 0.910 176 D CB 0.013 40.881 40.800 0.114 0.000 1.445 176 D HN 0.374 nan 8.370 nan 0.000 0.532 177 E N -0.589 119.671 120.200 0.101 0.000 2.427 177 E HA 0.020 4.370 4.350 -0.001 0.000 0.196 177 E C 1.356 177.989 176.600 0.056 0.000 1.028 177 E CA 0.903 57.349 56.400 0.077 0.000 0.864 177 E CB -0.237 29.482 29.700 0.031 0.000 0.813 177 E HN 0.537 nan 8.360 nan 0.000 0.514 178 T N 0.393 114.987 114.554 0.066 0.000 2.809 178 T HA -0.091 4.259 4.350 -0.001 0.000 0.260 178 T C 2.082 176.868 174.700 0.143 0.000 1.039 178 T CA 1.830 63.983 62.100 0.089 0.000 1.141 178 T CB -0.242 68.673 68.868 0.078 0.000 0.869 178 T HN 0.361 nan 8.240 nan 0.000 0.437 179 T N 0.492 115.112 114.554 0.109 0.000 2.904 179 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 179 T C 1.521 176.331 174.700 0.183 0.000 1.059 179 T CA 0.939 63.111 62.100 0.120 0.000 1.137 179 T CB -0.379 68.506 68.868 0.027 0.000 0.879 179 T HN 0.098 nan 8.240 nan 0.000 0.467 180 D N 2.023 122.506 120.400 0.140 0.000 2.117 180 D HA 0.080 4.719 4.640 -0.001 0.000 0.197 180 D C 2.438 178.820 176.300 0.137 0.000 0.987 180 D CA 1.433 55.510 54.000 0.129 0.000 0.829 180 D CB -0.589 40.276 40.800 0.108 0.000 0.961 180 D HN 0.549 nan 8.370 nan 0.000 0.460 181 A N -0.294 122.608 122.820 0.137 0.000 1.930 181 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 181 A C 2.182 179.848 177.584 0.136 0.000 1.175 181 A CA 1.086 53.186 52.037 0.105 0.000 0.627 181 A CB -1.163 17.886 19.000 0.082 0.000 0.815 181 A HN 0.367 nan 8.150 nan 0.000 0.443 182 W N 1.175 122.504 121.300 0.048 0.000 2.355 182 W HA -0.176 4.483 4.660 -0.001 0.000 0.309 182 W C 1.507 178.067 176.519 0.068 0.000 1.206 182 W CA 1.877 59.277 57.345 0.091 0.000 1.284 182 W CB 0.068 29.596 29.460 0.114 0.000 1.145 182 W HN 0.375 nan 8.180 nan 0.000 0.502 183 D N -1.042 119.627 120.400 0.449 0.000 2.178 183 D HA -0.151 4.488 4.640 -0.001 0.000 0.202 183 D C 2.073 178.472 176.300 0.166 0.000 0.974 183 D CA 1.936 56.139 54.000 0.338 0.000 0.841 183 D CB -0.738 40.217 40.800 0.257 0.000 0.953 183 D HN 0.153 nan 8.370 nan 0.000 0.478 184 T N 0.661 115.268 114.554 0.089 0.000 2.701 184 T HA -0.079 4.271 4.350 -0.001 0.000 0.263 184 T C 2.304 176.999 174.700 -0.008 0.000 1.040 184 T CA 0.704 62.829 62.100 0.041 0.000 1.147 184 T CB -0.282 68.593 68.868 0.011 0.000 0.865 184 T HN -0.043 nan 8.240 nan 0.000 0.426 185 V N 1.780 121.592 119.914 -0.170 0.000 2.343 185 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 185 V C 2.348 178.092 176.094 -0.583 0.000 1.051 185 V CA 2.089 64.163 62.300 -0.378 0.000 1.036 185 V CB -0.657 30.859 31.823 -0.511 0.000 0.654 185 V HN 0.507 nan 8.190 nan 0.000 0.451 186 D N -1.530 118.435 120.400 -0.724 0.000 2.149 186 D HA -0.262 4.378 4.640 -0.001 0.000 0.198 186 D C 1.875 178.126 176.300 -0.082 0.000 0.990 186 D CA 1.510 55.187 54.000 -0.538 0.000 0.839 186 D CB -0.181 40.510 40.800 -0.183 0.000 0.948 186 D HN 0.581 nan 8.370 nan 0.000 0.460 187 W N 0.305 121.534 121.300 -0.119 0.000 2.409 187 W HA 0.043 4.702 4.660 -0.001 0.000 0.299 187 W C 1.817 178.299 176.519 -0.062 0.000 1.203 187 W CA 0.767 58.101 57.345 -0.019 0.000 1.298 187 W CB -0.156 29.302 29.460 -0.004 0.000 1.127 187 W HN -0.023 nan 8.180 nan 0.000 0.528 188 L N 0.414 121.739 121.223 0.171 0.000 2.083 188 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 188 L C 2.371 179.129 176.870 -0.187 0.000 1.083 188 L CA 1.486 56.349 54.840 0.038 0.000 0.752 188 L CB -1.180 40.905 42.059 0.043 0.000 0.899 188 L HN 0.044 nan 8.230 nan 0.000 0.433 189 V N -4.717 115.025 119.914 -0.287 0.000 3.380 189 V HA -0.131 3.988 4.120 -0.001 0.000 0.268 189 V C 1.420 177.256 176.094 -0.431 0.000 1.168 189 V CA 1.240 63.320 62.300 -0.365 0.000 1.156 189 V CB -0.880 30.688 31.823 -0.425 0.000 0.785 189 V HN 0.491 nan 8.190 nan 0.000 0.487 190 H N -0.217 118.688 119.070 -0.275 0.000 3.058 190 H HA 0.355 4.911 4.556 -0.001 0.000 0.258 190 H C 1.240 176.317 175.328 -0.418 0.000 1.015 190 H CA 0.612 56.485 56.048 -0.292 0.000 1.210 190 H CB 0.496 30.103 29.762 -0.258 0.000 1.481 190 H HN 0.463 nan 8.280 nan 0.000 0.492 191 N N -0.197 118.188 118.700 -0.526 0.000 2.171 191 N HA 0.113 4.852 4.740 -0.001 0.000 0.212 191 N C -1.017 174.252 175.510 -0.403 0.000 1.184 191 N CA 0.073 52.720 53.050 -0.672 0.000 0.888 191 N CB 2.131 39.680 38.487 -1.563 0.000 1.038 191 N HN -0.098 nan 8.380 nan 0.000 0.517 192 V N 2.090 121.848 119.914 -0.261 0.000 2.266 192 V HA 0.274 4.393 4.120 -0.001 0.000 0.271 192 V C -1.754 174.276 176.094 -0.105 0.000 1.032 192 V CA -1.268 60.954 62.300 -0.130 0.000 0.806 192 V CB 1.533 33.313 31.823 -0.072 0.000 1.052 192 V HN -0.033 nan 8.190 nan 0.000 0.449 193 P HA -0.076 nan 4.420 nan 0.000 0.220 193 P C 1.113 178.380 177.300 -0.056 0.000 1.148 193 P CA 0.861 63.920 63.100 -0.067 0.000 0.803 193 P CB 0.446 32.115 31.700 -0.053 0.000 0.782 194 E N -0.463 119.709 120.200 -0.046 0.000 2.482 194 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 194 E C 0.866 177.434 176.600 -0.054 0.000 1.047 194 E CA 0.245 56.621 56.400 -0.039 0.000 0.869 194 E CB -0.312 29.376 29.700 -0.020 0.000 0.836 194 E HN 0.273 nan 8.360 nan 0.000 0.520 195 S N 0.791 116.449 115.700 -0.069 0.000 2.687 195 S HA 0.170 4.640 4.470 -0.001 0.000 0.283 195 S C 0.697 175.239 174.600 -0.097 0.000 1.170 195 S CA -0.761 57.386 58.200 -0.088 0.000 1.008 195 S CB 0.998 64.142 63.200 -0.093 0.000 1.026 195 S HN 0.146 nan 8.310 nan 0.000 0.541 196 N N 0.441 119.075 118.700 -0.110 0.000 2.270 196 N HA 0.205 4.944 4.740 -0.001 0.000 0.198 196 N C 1.143 176.587 175.510 -0.110 0.000 1.117 196 N CA 0.371 53.358 53.050 -0.104 0.000 0.845 196 N CB -0.365 38.057 38.487 -0.108 0.000 0.980 196 N HN 1.365 nan 8.380 nan 0.000 0.486 197 G N 0.312 109.036 108.800 -0.126 0.000 2.148 197 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.254 197 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.254 197 G C -0.361 174.456 174.900 -0.138 0.000 0.981 197 G CA -0.049 44.963 45.100 -0.147 0.000 0.670 197 G HN 0.497 nan 8.290 nan 0.000 0.528 198 R N -0.232 120.190 120.500 -0.129 0.000 2.343 198 R HA 0.572 4.912 4.340 -0.001 0.000 0.320 198 R C -0.483 175.743 176.300 -0.124 0.000 0.956 198 R CA -0.671 55.356 56.100 -0.122 0.000 0.836 198 R CB 2.299 32.531 30.300 -0.115 0.000 1.151 198 R HN 0.091 nan 8.270 nan 0.000 0.450 199 V N 1.758 121.596 119.914 -0.126 0.000 2.513 199 V HA 0.632 4.752 4.120 -0.001 0.000 0.299 199 V C 0.467 176.487 176.094 -0.124 0.000 1.035 199 V CA -0.797 61.434 62.300 -0.114 0.000 0.889 199 V CB 1.980 33.724 31.823 -0.131 0.000 0.988 199 V HN 0.940 nan 8.190 nan 0.000 0.440 200 G N 3.443 112.194 108.800 -0.081 0.000 2.513 200 G HA2 0.711 4.670 3.960 -0.001 0.000 0.317 200 G HA3 0.711 4.670 3.960 -0.001 0.000 0.317 200 G C -1.068 173.855 174.900 0.039 0.000 1.277 200 G CA -0.655 44.373 45.100 -0.120 0.000 0.955 200 G HN 0.546 nan 8.290 nan 0.000 0.484 201 M N 1.413 121.053 119.600 0.067 0.000 2.456 201 M HA 0.623 5.103 4.480 -0.001 0.000 0.324 201 M C -0.180 176.245 176.300 0.209 0.000 1.124 201 M CA -0.451 54.902 55.300 0.089 0.000 0.959 201 M CB 2.639 35.246 32.600 0.011 0.000 1.692 201 M HN 0.636 nan 8.290 nan 0.000 0.444 202 T N 1.403 116.014 114.554 0.095 0.000 2.711 202 T HA 0.890 5.239 4.350 -0.001 0.000 0.302 202 T C -1.361 173.365 174.700 0.042 0.000 1.373 202 T CA 0.105 62.261 62.100 0.093 0.000 1.000 202 T CB 1.995 70.941 68.868 0.129 0.000 1.483 202 T HN 1.031 nan 8.240 nan 0.000 0.499 203 G N 0.791 109.632 108.800 0.069 0.000 2.329 203 G HA2 0.419 4.379 3.960 -0.001 0.000 0.308 203 G HA3 0.419 4.379 3.960 -0.001 0.000 0.308 203 G C -1.186 173.793 174.900 0.133 0.000 1.587 203 G CA 0.021 45.189 45.100 0.114 0.000 0.978 203 G HN 0.762 nan 8.290 nan 0.000 0.685 204 S N -0.360 115.442 115.700 0.170 0.000 2.664 204 S HA 0.877 5.346 4.470 -0.001 0.000 0.304 204 S C 1.135 175.905 174.600 0.284 0.000 1.099 204 S CA 1.107 59.399 58.200 0.154 0.000 1.003 204 S CB 1.485 64.713 63.200 0.047 0.000 1.092 204 S HN 2.241 nan 8.310 nan 0.000 0.525 205 S N 1.171 117.055 115.700 0.308 0.000 4.139 205 S HA -0.322 4.147 4.470 -0.001 0.000 0.603 205 S C 1.458 176.318 174.600 0.433 0.000 1.897 205 S CA 1.427 59.922 58.200 0.492 0.000 4.241 205 S CB -1.763 61.841 63.200 0.674 0.000 0.221 205 S HN 1.461 nan 8.310 nan 0.000 0.488 206 A N 0.697 123.796 122.820 0.465 0.000 2.067 206 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 206 A C 1.663 179.447 177.584 0.333 0.000 1.156 206 A CA 1.620 53.860 52.037 0.339 0.000 0.683 206 A CB -0.526 18.566 19.000 0.153 0.000 0.808 206 A HN 0.741 nan 8.150 nan 0.000 0.455 207 E N -0.466 119.916 120.200 0.303 0.000 2.285 207 E HA -0.042 4.307 4.350 -0.001 0.000 0.194 207 E C 1.865 178.604 176.600 0.232 0.000 0.997 207 E CA 0.576 57.127 56.400 0.252 0.000 0.845 207 E CB -0.146 29.726 29.700 0.287 0.000 0.782 207 E HN 0.591 nan 8.360 nan 0.000 0.491 208 G N 0.877 109.840 108.800 0.272 0.000 2.494 208 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 208 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 208 G C 1.284 176.347 174.900 0.271 0.000 1.140 208 G CA -0.123 45.117 45.100 0.233 0.000 0.801 208 G HN 0.255 nan 8.290 nan 0.000 0.536 209 F N 3.129 123.197 119.950 0.197 0.000 2.186 209 F HA -0.105 4.421 4.527 -0.001 0.000 0.299 209 F C 2.752 178.658 175.800 0.177 0.000 1.090 209 F CA 2.162 60.285 58.000 0.204 0.000 1.307 209 F CB -0.545 38.581 39.000 0.209 0.000 1.019 209 F HN 0.146 nan 8.300 nan 0.000 0.489 210 T N -1.927 112.602 114.554 -0.043 0.000 2.915 210 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 210 T C 1.950 176.592 174.700 -0.097 0.000 1.071 210 T CA 1.302 63.311 62.100 -0.152 0.000 1.132 210 T CB -1.186 67.716 68.868 0.056 0.000 0.878 210 T HN 0.183 nan 8.240 nan 0.000 0.479 211 V N 1.327 121.230 119.914 -0.019 0.000 2.323 211 V HA -0.093 4.026 4.120 -0.001 0.000 0.244 211 V C 2.910 178.990 176.094 -0.023 0.000 1.041 211 V CA 1.155 63.447 62.300 -0.013 0.000 1.025 211 V CB -0.694 31.128 31.823 -0.002 0.000 0.656 211 V HN 0.377 nan 8.190 nan 0.000 0.451 212 V N -0.607 119.314 119.914 0.012 0.000 2.407 212 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 212 V C 2.522 178.633 176.094 0.027 0.000 1.055 212 V CA 1.715 64.078 62.300 0.105 0.000 1.049 212 V CB -0.618 31.360 31.823 0.260 0.000 0.662 212 V HN 0.399 nan 8.190 nan 0.000 0.455 213 M N -0.082 119.438 119.600 -0.134 0.000 2.175 213 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 213 M C 2.337 178.619 176.300 -0.030 0.000 1.063 213 M CA 2.060 57.271 55.300 -0.148 0.000 1.119 213 M CB -1.319 31.060 32.600 -0.368 0.000 1.377 213 M HN 0.416 nan 8.290 nan 0.000 0.415 214 A N -0.393 122.416 122.820 -0.019 0.000 2.014 214 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 214 A C 2.168 179.788 177.584 0.060 0.000 1.163 214 A CA 0.840 52.899 52.037 0.036 0.000 0.652 214 A CB -0.729 18.284 19.000 0.020 0.000 0.808 214 A HN 0.463 nan 8.150 nan 0.000 0.449 215 L N -0.319 120.934 121.223 0.051 0.000 2.551 215 L HA -0.032 4.307 4.340 -0.001 0.000 0.228 215 L C 2.057 178.986 176.870 0.098 0.000 1.153 215 L CA 0.155 55.038 54.840 0.071 0.000 0.851 215 L CB -0.269 41.839 42.059 0.081 0.000 0.959 215 L HN 0.394 nan 8.230 nan 0.000 0.451 216 L N -0.948 120.333 121.223 0.096 0.000 2.056 216 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 216 L C 0.461 177.389 176.870 0.096 0.000 1.078 216 L CA 0.991 55.889 54.840 0.098 0.000 0.749 216 L CB -0.031 42.080 42.059 0.088 0.000 0.901 216 L HN 0.180 nan 8.230 nan 0.000 0.433 217 D N -0.646 119.823 120.400 0.114 0.000 2.527 217 D HA 0.200 4.839 4.640 -0.001 0.000 0.242 217 D C -2.579 173.867 176.300 0.243 0.000 1.285 217 D CA -1.277 52.808 54.000 0.140 0.000 0.886 217 D CB 1.288 42.145 40.800 0.095 0.000 1.402 217 D HN -0.116 nan 8.370 nan 0.000 0.528 218 P HA 0.173 nan 4.420 nan 0.000 0.279 218 P C -0.115 177.308 177.300 0.206 0.000 1.252 218 P CA -0.347 62.867 63.100 0.190 0.000 0.811 218 P CB 0.986 32.730 31.700 0.073 0.000 1.035 219 H N 2.433 121.418 119.070 -0.141 0.000 2.652 219 H HA 0.117 4.673 4.556 -0.001 0.000 0.349 219 H C -1.488 173.694 175.328 -0.242 0.000 1.099 219 H CA -1.392 54.350 56.048 -0.510 0.000 1.417 219 H CB 0.831 30.025 29.762 -0.946 0.000 1.457 219 H HN 0.165 nan 8.280 nan 0.000 0.568 220 P HA -0.125 nan 4.420 nan 0.000 0.220 220 P C 0.769 178.014 177.300 -0.092 0.000 1.144 220 P CA 1.675 64.651 63.100 -0.208 0.000 0.800 220 P CB 0.098 31.642 31.700 -0.260 0.000 0.772 221 A N -1.309 121.548 122.820 0.061 0.000 2.169 221 A HA 0.019 4.338 4.320 -0.001 0.000 0.212 221 A C 1.027 178.572 177.584 -0.066 0.000 1.153 221 A CA 0.112 52.154 52.037 0.007 0.000 0.756 221 A CB -0.904 18.091 19.000 -0.008 0.000 0.813 221 A HN 0.156 nan 8.150 nan 0.000 0.471 222 L N 0.965 122.149 121.223 -0.064 0.000 2.401 222 L HA 0.220 4.559 4.340 -0.001 0.000 0.283 222 L C 0.843 177.630 176.870 -0.140 0.000 1.151 222 L CA 0.046 54.821 54.840 -0.108 0.000 0.942 222 L CB 0.083 42.092 42.059 -0.084 0.000 1.283 222 L HN 0.068 nan 8.230 nan 0.000 0.442 223 K N 3.202 123.497 120.400 -0.174 0.000 2.305 223 K HA 0.199 4.519 4.320 -0.001 0.000 0.199 223 K C 0.102 176.474 176.600 -0.380 0.000 1.047 223 K CA 0.412 56.568 56.287 -0.219 0.000 0.976 223 K CB 0.372 32.791 32.500 -0.135 0.000 0.765 223 K HN 0.400 nan 8.250 nan 0.000 0.474 224 V N -0.414 119.251 119.914 -0.415 0.000 3.048 224 V HA 0.644 4.763 4.120 -0.001 0.000 0.303 224 V C -1.991 173.861 176.094 -0.403 0.000 1.214 224 V CA -0.819 61.157 62.300 -0.540 0.000 0.984 224 V CB 2.213 33.546 31.823 -0.816 0.000 1.054 224 V HN 0.185 nan 8.190 nan 0.000 0.430 225 A N 3.988 126.710 122.820 -0.163 0.000 2.475 225 A HA 1.027 5.347 4.320 -0.001 0.000 0.301 225 A C -0.536 177.166 177.584 0.196 0.000 1.059 225 A CA -0.140 51.912 52.037 0.025 0.000 0.710 225 A CB 2.108 21.063 19.000 -0.075 0.000 1.288 225 A HN 2.225 nan 8.150 nan 0.000 0.408 226 A N 2.487 125.448 122.820 0.235 0.000 3.007 226 A HA 0.699 5.019 4.320 -0.001 0.000 0.314 226 A C -3.161 174.372 177.584 -0.085 0.000 1.153 226 A CA -1.248 50.831 52.037 0.071 0.000 0.780 226 A CB 0.510 19.602 19.000 0.153 0.000 1.258 226 A HN 0.413 nan 8.150 nan 0.000 0.460 227 P HA 0.342 nan 4.420 nan 0.000 0.276 227 P C -0.550 176.753 177.300 0.004 0.000 1.253 227 P CA 0.354 63.396 63.100 -0.098 0.000 0.766 227 P CB 0.756 32.336 31.700 -0.200 0.000 0.845 228 E N 1.632 121.858 120.200 0.043 0.000 2.113 228 E HA 0.262 4.612 4.350 -0.001 0.000 0.273 228 E C -0.108 176.565 176.600 0.121 0.000 0.924 228 E CA -0.658 55.764 56.400 0.038 0.000 0.764 228 E CB 0.491 30.175 29.700 -0.027 0.000 1.104 228 E HN 0.281 nan 8.360 nan 0.000 0.406 229 S N 2.444 118.239 115.700 0.158 0.000 3.336 229 S HA -0.149 4.321 4.470 -0.001 0.000 0.362 229 S C -2.107 172.675 174.600 0.302 0.000 0.941 229 S CA 0.085 58.421 58.200 0.227 0.000 1.297 229 S CB -1.668 61.645 63.200 0.190 0.000 0.915 229 S HN 0.477 nan 8.310 nan 0.000 0.527 230 P HA 0.341 nan 4.420 nan 0.000 0.276 230 P C -0.204 177.306 177.300 0.350 0.000 1.252 230 P CA -0.816 62.505 63.100 0.369 0.000 0.802 230 P CB 0.582 32.535 31.700 0.423 0.000 1.035 231 M N 1.621 121.443 119.600 0.371 0.000 2.151 231 M HA 0.121 4.600 4.480 -0.001 0.000 0.349 231 M C 0.854 177.382 176.300 0.381 0.000 1.284 231 M CA -0.330 55.129 55.300 0.264 0.000 1.173 231 M CB 0.651 33.330 32.600 0.131 0.000 1.469 231 M HN 0.074 nan 8.290 nan 0.000 0.439 232 V N 0.396 120.502 119.914 0.320 0.000 2.599 232 V HA 0.101 4.221 4.120 -0.001 0.000 0.237 232 V C 0.371 176.641 176.094 0.293 0.000 1.081 232 V CA 1.055 63.562 62.300 0.344 0.000 1.107 232 V CB 0.310 32.335 31.823 0.338 0.000 0.808 232 V HN 0.718 nan 8.190 nan 0.000 0.486 233 D N -0.187 120.335 120.400 0.203 0.000 2.389 233 D HA 0.307 4.946 4.640 -0.001 0.000 0.256 233 D C 0.966 177.251 176.300 -0.025 0.000 1.239 233 D CA 0.310 54.368 54.000 0.098 0.000 0.925 233 D CB 1.453 42.191 40.800 -0.104 0.000 1.145 233 D HN 0.197 nan 8.370 nan 0.000 0.542 234 G N 1.706 110.584 108.800 0.130 0.000 2.535 234 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 234 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 234 G C 1.070 175.965 174.900 -0.008 0.000 1.122 234 G CA 0.192 45.295 45.100 0.005 0.000 0.769 234 G HN 0.525 nan 8.290 nan 0.000 0.549 235 W N -0.170 120.936 121.300 -0.323 0.000 2.644 235 W HA 0.261 4.920 4.660 -0.001 0.000 0.279 235 W C 2.449 178.556 176.519 -0.687 0.000 1.164 235 W CA 0.210 57.237 57.345 -0.530 0.000 1.457 235 W CB 0.208 29.230 29.460 -0.731 0.000 1.087 235 W HN -0.034 nan 8.180 nan 0.000 0.573 236 M N -0.350 118.836 119.600 -0.690 0.000 2.086 236 M HA 0.083 4.562 4.480 -0.001 0.000 0.261 236 M C 1.394 176.747 176.300 -1.579 0.000 1.067 236 M CA 2.000 56.429 55.300 -1.452 0.000 1.116 236 M CB -1.310 29.945 32.600 -2.241 0.000 1.348 236 M HN 0.270 nan 8.290 nan 0.000 0.407 237 G N -1.060 107.037 108.800 -1.171 0.000 5.540 237 G HA2 0.099 4.058 3.960 -0.001 0.000 0.197 237 G HA3 0.099 4.058 3.960 -0.001 0.000 0.197 237 G C -0.310 174.343 174.900 -0.412 0.000 0.747 237 G CA -0.404 44.150 45.100 -0.910 0.000 0.706 237 G HN 0.186 nan 8.290 nan 0.000 0.292 238 D N -0.035 120.240 120.400 -0.209 0.000 2.976 238 D HA 0.179 4.818 4.640 -0.001 0.000 0.239 238 D C 1.124 177.350 176.300 -0.123 0.000 1.198 238 D CA -0.250 53.708 54.000 -0.070 0.000 1.171 238 D CB 0.633 41.373 40.800 -0.100 0.000 1.012 238 D HN -0.105 nan 8.370 nan 0.000 0.318 239 D N -0.570 119.557 120.400 -0.456 0.000 2.137 239 D HA -0.041 4.598 4.640 -0.001 0.000 0.202 239 D C 2.226 178.178 176.300 -0.580 0.000 0.970 239 D CA 0.823 54.383 54.000 -0.733 0.000 0.837 239 D CB 0.109 40.094 40.800 -1.359 0.000 0.981 239 D HN 0.388 nan 8.370 nan 0.000 0.475 240 W N -0.156 121.092 121.300 -0.087 0.000 2.526 240 W HA 0.120 4.780 4.660 -0.001 0.000 0.294 240 W C 0.723 176.909 176.519 -0.556 0.000 1.181 240 W CA -0.475 56.729 57.345 -0.234 0.000 1.373 240 W CB -0.205 29.335 29.460 0.132 0.000 1.112 240 W HN -0.229 nan 8.180 nan 0.000 0.545 241 F N -1.213 118.698 119.950 -0.065 0.000 2.620 241 F HA 0.452 4.978 4.527 -0.001 0.000 0.320 241 F C -0.202 175.472 175.800 -0.209 0.000 1.069 241 F CA -1.311 56.538 58.000 -0.252 0.000 0.953 241 F CB 1.298 39.816 39.000 -0.804 0.000 1.322 241 F HN -0.256 nan 8.300 nan 0.000 0.479 242 H N 1.505 120.466 119.070 -0.182 0.000 2.974 242 H HA 0.182 4.738 4.556 -0.001 0.000 0.285 242 H C -1.229 173.911 175.328 -0.313 0.000 1.227 242 H CA -0.675 55.234 56.048 -0.232 0.000 1.569 242 H CB 0.628 30.439 29.762 0.081 0.000 1.648 242 H HN 0.694 nan 8.280 nan 0.000 0.521 243 Y N 1.447 121.413 120.300 -0.558 0.000 3.689 243 Y HA -0.298 4.252 4.550 -0.001 0.000 0.221 243 Y C 1.516 176.948 175.900 -0.780 0.000 1.247 243 Y CA 1.600 59.324 58.100 -0.627 0.000 1.671 243 Y CB -1.668 36.589 38.460 -0.339 0.000 1.521 243 Y HN 1.056 nan 8.280 nan 0.000 0.632 244 G N -2.012 106.048 108.800 -1.234 0.000 2.241 244 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.244 244 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.244 244 G C 0.390 175.239 174.900 -0.084 0.000 0.998 244 G CA -0.109 44.414 45.100 -0.961 0.000 0.621 244 G HN 1.591 nan 8.290 nan 0.000 0.519 245 A N 0.616 123.430 122.820 -0.011 0.000 2.347 245 A HA 0.624 4.943 4.320 -0.001 0.000 0.287 245 A C -0.015 177.759 177.584 0.316 0.000 1.199 245 A CA -0.256 51.878 52.037 0.163 0.000 0.851 245 A CB 0.037 19.026 19.000 -0.019 0.000 1.118 245 A HN 1.310 nan 8.150 nan 0.000 0.525 246 F N 2.969 122.986 119.950 0.111 0.000 2.538 246 F HA 0.308 4.834 4.527 -0.001 0.000 0.371 246 F C 0.805 176.456 175.800 -0.249 0.000 1.087 246 F CA -0.025 57.822 58.000 -0.255 0.000 1.250 246 F CB 0.586 39.492 39.000 -0.156 0.000 1.110 246 F HN 0.567 nan 8.300 nan 0.000 0.570 247 R N 5.985 125.663 120.500 -1.370 0.000 2.235 247 R HA 0.116 4.455 4.340 -0.001 0.000 0.338 247 R C 1.029 176.205 176.300 -1.873 0.000 1.087 247 R CA -0.204 55.057 56.100 -1.399 0.000 0.948 247 R CB 0.538 30.220 30.300 -1.030 0.000 1.099 247 R HN 0.782 nan 8.270 nan 0.000 0.483 248 Q N 1.058 119.960 119.800 -1.496 0.000 2.443 248 Q HA -0.126 4.213 4.340 -0.001 0.000 0.213 248 Q C 1.600 176.711 176.000 -1.482 0.000 0.982 248 Q CA 1.258 56.276 55.803 -1.309 0.000 0.894 248 Q CB 0.171 28.259 28.738 -1.084 0.000 0.947 248 Q HN 0.813 nan 8.270 nan 0.000 0.480 249 G N 0.103 107.828 108.800 -1.792 0.000 2.920 249 G HA2 0.070 4.029 3.960 -0.001 0.000 0.208 249 G HA3 0.070 4.029 3.960 -0.001 0.000 0.208 249 G C 1.281 175.489 174.900 -1.152 0.000 1.159 249 G CA 0.489 44.335 45.100 -2.089 0.000 0.784 249 G HN 0.362 nan 8.290 nan 0.000 0.535 250 A N 0.559 122.742 122.820 -1.062 0.000 2.014 250 A HA 0.206 4.525 4.320 -0.001 0.000 0.218 250 A C 1.918 178.884 177.584 -1.031 0.000 1.163 250 A CA 0.690 52.206 52.037 -0.869 0.000 0.652 250 A CB -0.390 18.144 19.000 -0.777 0.000 0.808 250 A HN 0.234 nan 8.150 nan 0.000 0.449 251 F N 0.931 120.497 119.950 -0.640 0.000 2.126 251 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 251 F C 2.100 177.752 175.800 -0.247 0.000 1.096 251 F CA 1.259 59.022 58.000 -0.395 0.000 1.255 251 F CB -0.723 38.235 39.000 -0.070 0.000 0.997 251 F HN 0.245 nan 8.300 nan 0.000 0.479 252 D N -1.453 118.923 120.400 -0.040 0.000 2.144 252 D HA -0.219 4.421 4.640 -0.001 0.000 0.200 252 D C 2.123 178.432 176.300 0.015 0.000 0.978 252 D CA 1.055 55.047 54.000 -0.013 0.000 0.833 252 D CB -0.508 40.256 40.800 -0.059 0.000 0.961 252 D HN 0.312 nan 8.370 nan 0.000 0.470 253 Y N 0.547 120.759 120.300 -0.147 0.000 2.242 253 Y HA -0.205 4.345 4.550 -0.001 0.000 0.291 253 Y C 1.975 177.995 175.900 0.199 0.000 1.137 253 Y CA 1.166 59.272 58.100 0.011 0.000 1.181 253 Y CB -0.229 38.244 38.460 0.022 0.000 0.989 253 Y HN -0.181 nan 8.280 nan 0.000 0.527 254 F N -0.866 119.157 119.950 0.121 0.000 2.102 254 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 254 F C 2.483 178.205 175.800 -0.129 0.000 1.105 254 F CA 1.209 59.220 58.000 0.018 0.000 1.239 254 F CB -1.426 37.590 39.000 0.027 0.000 0.991 254 F HN -0.130 nan 8.300 nan 0.000 0.474 255 V N -0.343 119.569 119.914 -0.003 0.000 2.427 255 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 255 V C 2.522 178.632 176.094 0.027 0.000 1.051 255 V CA 1.818 64.061 62.300 -0.094 0.000 1.048 255 V CB -1.054 30.696 31.823 -0.121 0.000 0.666 255 V HN 0.472 nan 8.190 nan 0.000 0.456 256 S N -0.808 114.894 115.700 0.003 0.000 2.406 256 S HA -0.177 4.292 4.470 -0.001 0.000 0.228 256 S C 1.880 176.462 174.600 -0.030 0.000 1.020 256 S CA 1.189 59.384 58.200 -0.008 0.000 0.965 256 S CB -0.126 63.067 63.200 -0.012 0.000 0.798 256 S HN 0.642 nan 8.310 nan 0.000 0.488 257 Q N -0.492 119.266 119.800 -0.069 0.000 2.391 257 Q HA 0.321 4.661 4.340 -0.001 0.000 0.211 257 Q C 1.124 177.134 176.000 0.017 0.000 0.908 257 Q CA 0.502 56.259 55.803 -0.076 0.000 0.920 257 Q CB 0.223 28.847 28.738 -0.191 0.000 1.056 257 Q HN 0.616 nan 8.270 nan 0.000 0.523 258 M N -0.473 119.219 119.600 0.154 0.000 2.484 258 M HA 0.129 4.608 4.480 -0.001 0.000 0.307 258 M C 1.010 177.493 176.300 0.304 0.000 1.149 258 M CA 0.094 55.556 55.300 0.269 0.000 0.972 258 M CB 0.759 33.586 32.600 0.378 0.000 1.400 258 M HN -0.098 nan 8.290 nan 0.000 0.508 259 T N 0.770 115.462 114.554 0.229 0.000 2.851 259 T HA 0.242 4.592 4.350 -0.001 0.000 0.262 259 T C 0.787 175.502 174.700 0.024 0.000 1.043 259 T CA 0.981 63.186 62.100 0.175 0.000 1.140 259 T CB 0.223 69.183 68.868 0.154 0.000 0.872 259 T HN 0.476 nan 8.240 nan 0.000 0.446 260 A N -0.127 122.676 122.820 -0.029 0.000 2.583 260 A HA 0.707 5.026 4.320 -0.001 0.000 0.289 260 A C 0.840 178.323 177.584 -0.167 0.000 1.151 260 A CA -0.680 51.305 52.037 -0.088 0.000 0.695 260 A CB 0.914 19.857 19.000 -0.096 0.000 1.290 260 A HN 0.068 nan 8.150 nan 0.000 0.419 261 R N -0.283 120.109 120.500 -0.181 0.000 2.081 261 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 261 R C 1.266 177.266 176.300 -0.499 0.000 1.131 261 R CA 2.080 58.033 56.100 -0.246 0.000 0.960 261 R CB -0.365 29.841 30.300 -0.156 0.000 0.856 261 R HN 0.855 nan 8.270 nan 0.000 0.436 262 G N -0.973 107.518 108.800 -0.514 0.000 2.975 262 G HA2 0.345 4.304 3.960 -0.001 0.000 0.159 262 G HA3 0.345 4.304 3.960 -0.001 0.000 0.159 262 G C -0.361 174.057 174.900 -0.803 0.000 1.525 262 G CA -0.163 44.405 45.100 -0.887 0.000 1.075 262 G HN 0.389 nan 8.290 nan 0.000 0.574 263 G N -1.204 107.398 108.800 -0.329 0.000 2.527 263 G HA2 0.521 4.481 3.960 -0.001 0.000 0.248 263 G HA3 0.521 4.481 3.960 -0.001 0.000 0.248 263 G C 0.056 174.919 174.900 -0.063 0.000 1.231 263 G CA 0.535 45.599 45.100 -0.060 0.000 0.838 263 G HN 0.837 nan 8.290 nan 0.000 0.570 264 G N 0.001 108.791 108.800 -0.016 0.000 2.816 264 G HA2 0.571 4.530 3.960 -0.001 0.000 0.288 264 G HA3 0.571 4.530 3.960 -0.001 0.000 0.288 264 G C -0.775 174.136 174.900 0.019 0.000 1.334 264 G CA -0.772 44.328 45.100 0.000 0.000 0.978 264 G HN 0.581 nan 8.290 nan 0.000 0.493 265 N N -0.716 117.997 118.700 0.023 0.000 2.457 265 N HA 0.381 5.121 4.740 -0.001 0.000 0.290 265 N C -1.185 174.335 175.510 0.017 0.000 1.232 265 N CA -0.472 52.589 53.050 0.019 0.000 0.852 265 N CB 2.231 40.725 38.487 0.013 0.000 1.313 265 N HN 0.365 nan 8.380 nan 0.000 0.522 266 D N 0.160 120.568 120.400 0.013 0.000 2.354 266 D HA 0.344 4.983 4.640 -0.001 0.000 0.247 266 D C 0.020 176.322 176.300 0.004 0.000 1.138 266 D CA -0.088 53.920 54.000 0.012 0.000 0.958 266 D CB 0.919 41.728 40.800 0.014 0.000 1.144 266 D HN 0.291 nan 8.370 nan 0.000 0.458 267 I N 2.657 123.233 120.570 0.009 0.000 2.396 267 I HA 0.151 4.320 4.170 -0.001 0.000 0.289 267 I C -1.864 174.246 176.117 -0.012 0.000 1.056 267 I CA -1.589 59.700 61.300 -0.017 0.000 1.365 267 I CB 0.667 38.663 38.000 -0.006 0.000 1.407 267 I HN 0.119 nan 8.210 nan 0.000 0.509 268 P HA 0.118 nan 4.420 nan 0.000 0.264 268 P C -0.667 176.611 177.300 -0.037 0.000 1.193 268 P CA -0.117 62.962 63.100 -0.035 0.000 0.763 268 P CB 0.447 32.119 31.700 -0.047 0.000 0.810 269 R N 2.495 122.987 120.500 -0.012 0.000 2.643 269 R HA 0.369 4.708 4.340 -0.001 0.000 0.272 269 R C 1.099 177.392 176.300 -0.012 0.000 0.995 269 R CA -0.786 55.314 56.100 0.001 0.000 1.032 269 R CB 1.067 31.382 30.300 0.025 0.000 1.126 269 R HN 0.372 nan 8.270 nan 0.000 0.505 270 R N 0.157 120.653 120.500 -0.006 0.000 2.087 270 R HA 0.100 4.440 4.340 -0.001 0.000 0.216 270 R C 0.080 176.383 176.300 0.004 0.000 1.114 270 R CA 1.222 57.317 56.100 -0.008 0.000 1.002 270 R CB 0.188 30.481 30.300 -0.011 0.000 0.903 270 R HN 0.616 nan 8.270 nan 0.000 0.445 271 D N -1.356 119.054 120.400 0.017 0.000 2.299 271 D HA 0.299 4.938 4.640 -0.001 0.000 0.243 271 D C -0.047 176.261 176.300 0.014 0.000 0.982 271 D CA 0.148 54.161 54.000 0.022 0.000 0.924 271 D CB 2.219 43.046 40.800 0.044 0.000 1.238 271 D HN 0.251 nan 8.370 nan 0.000 0.484 272 A N 1.916 124.740 122.820 0.006 0.000 2.066 272 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 272 A C 0.745 178.314 177.584 -0.025 0.000 1.157 272 A CA 0.827 52.856 52.037 -0.013 0.000 0.670 272 A CB 0.069 19.061 19.000 -0.014 0.000 0.804 272 A HN 0.493 nan 8.150 nan 0.000 0.453 273 D N -0.574 119.832 120.400 0.011 0.000 2.280 273 D HA 0.299 4.938 4.640 -0.001 0.000 0.236 273 D C -0.148 176.195 176.300 0.071 0.000 1.082 273 D CA -0.472 53.548 54.000 0.033 0.000 0.834 273 D CB 0.906 41.754 40.800 0.080 0.000 1.100 273 D HN -0.009 nan 8.370 nan 0.000 0.486 274 D N 2.334 122.744 120.400 0.017 0.000 2.312 274 D HA -0.147 4.493 4.640 -0.001 0.000 0.211 274 D C 1.234 177.655 176.300 0.202 0.000 0.964 274 D CA 0.515 54.569 54.000 0.090 0.000 0.877 274 D CB 0.022 40.775 40.800 -0.079 0.000 0.924 274 D HN 0.562 nan 8.370 nan 0.000 0.515 275 Y N 1.295 121.645 120.300 0.084 0.000 2.200 275 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 275 Y C 2.200 178.286 175.900 0.310 0.000 1.137 275 Y CA 1.585 59.809 58.100 0.207 0.000 1.163 275 Y CB -0.247 38.339 38.460 0.210 0.000 0.988 275 Y HN -0.137 nan 8.280 nan 0.000 0.518 276 T N 0.640 115.445 114.554 0.418 0.000 2.812 276 T HA -0.135 4.214 4.350 -0.001 0.000 0.264 276 T C 1.660 176.474 174.700 0.190 0.000 1.042 276 T CA 1.267 63.538 62.100 0.285 0.000 1.140 276 T CB -0.283 68.709 68.868 0.206 0.000 0.870 276 T HN 0.344 nan 8.240 nan 0.000 0.445 277 N N 0.976 119.772 118.700 0.160 0.000 2.043 277 N HA -0.039 4.700 4.740 -0.001 0.000 0.193 277 N C 1.574 177.109 175.510 0.042 0.000 1.037 277 N CA 1.298 54.397 53.050 0.081 0.000 0.851 277 N CB -0.529 37.975 38.487 0.029 0.000 1.027 277 N HN 0.352 nan 8.380 nan 0.000 0.422 278 F N 0.512 120.480 119.950 0.031 0.000 2.259 278 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 278 F C 2.139 178.085 175.800 0.243 0.000 1.088 278 F CA 0.184 58.209 58.000 0.041 0.000 1.358 278 F CB -0.291 38.578 39.000 -0.220 0.000 1.040 278 F HN -0.007 nan 8.300 nan 0.000 0.505 279 L N 0.337 121.803 121.223 0.404 0.000 2.109 279 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 279 L C 2.128 179.016 176.870 0.030 0.000 1.086 279 L CA 1.808 56.714 54.840 0.109 0.000 0.760 279 L CB -0.620 41.391 42.059 -0.080 0.000 0.910 279 L HN -0.059 nan 8.230 nan 0.000 0.437 280 K N -0.902 119.541 120.400 0.073 0.000 2.155 280 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 280 K C 1.991 178.621 176.600 0.049 0.000 1.052 280 K CA 0.993 57.304 56.287 0.041 0.000 0.948 280 K CB -0.135 32.395 32.500 0.049 0.000 0.728 280 K HN 0.450 nan 8.250 nan 0.000 0.448 281 A N 0.494 123.372 122.820 0.097 0.000 1.968 281 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 281 A C 1.499 179.156 177.584 0.121 0.000 1.169 281 A CA 1.888 53.997 52.037 0.120 0.000 0.638 281 A CB -0.391 18.742 19.000 0.220 0.000 0.812 281 A HN 0.466 nan 8.150 nan 0.000 0.446 282 G N -1.203 107.660 108.800 0.104 0.000 4.045 282 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.261 282 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.261 282 G C 0.711 175.708 174.900 0.161 0.000 1.772 282 G CA 0.727 45.850 45.100 0.039 0.000 1.264 282 G HN 1.730 nan 8.290 nan 0.000 0.609 283 S N 0.948 116.835 115.700 0.311 0.000 2.745 283 S HA 0.810 5.279 4.470 -0.001 0.000 0.292 283 S C 1.549 176.451 174.600 0.503 0.000 1.133 283 S CA 0.547 59.014 58.200 0.445 0.000 0.998 283 S CB 1.690 65.154 63.200 0.440 0.000 1.087 283 S HN 2.074 nan 8.310 nan 0.000 0.551 284 A N 0.753 123.939 122.820 0.610 0.000 1.898 284 A HA 0.209 4.528 4.320 -0.001 0.000 0.216 284 A C 2.108 180.102 177.584 0.683 0.000 1.181 284 A CA 1.486 53.998 52.037 0.792 0.000 0.620 284 A CB -1.746 17.800 19.000 0.909 0.000 0.819 284 A HN 1.131 nan 8.150 nan 0.000 0.442 285 G N -1.219 107.979 108.800 0.663 0.000 2.422 285 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.218 285 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.218 285 G C 1.828 176.902 174.900 0.290 0.000 1.140 285 G CA 1.268 46.710 45.100 0.569 0.000 0.775 285 G HN 0.486 nan 8.290 nan 0.000 0.545 286 S N -0.543 115.323 115.700 0.277 0.000 2.383 286 S HA -0.041 4.429 4.470 -0.001 0.000 0.227 286 S C 1.907 176.546 174.600 0.065 0.000 1.026 286 S CA 0.929 59.226 58.200 0.161 0.000 0.981 286 S CB -0.306 63.006 63.200 0.187 0.000 0.818 286 S HN 0.412 nan 8.310 nan 0.000 0.472 287 F N 2.045 121.960 119.950 -0.058 0.000 2.163 287 F HA 0.084 4.611 4.527 -0.001 0.000 0.297 287 F C 2.220 177.746 175.800 -0.457 0.000 1.094 287 F CA 1.106 58.960 58.000 -0.242 0.000 1.290 287 F CB -0.646 38.215 39.000 -0.230 0.000 1.017 287 F HN 0.223 nan 8.300 nan 0.000 0.483 288 A N -0.307 122.190 122.820 -0.540 0.000 1.883 288 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 288 A C 2.174 179.467 177.584 -0.486 0.000 1.186 288 A CA 2.405 53.892 52.037 -0.917 0.000 0.624 288 A CB -1.468 16.806 19.000 -1.210 0.000 0.822 288 A HN 0.432 nan 8.150 nan 0.000 0.444 289 T N -0.331 114.081 114.554 -0.237 0.000 2.746 289 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 289 T C 2.040 176.622 174.700 -0.198 0.000 1.039 289 T CA 1.737 63.756 62.100 -0.135 0.000 1.142 289 T CB -0.227 68.615 68.868 -0.045 0.000 0.866 289 T HN 0.606 nan 8.240 nan 0.000 0.444 290 Q N 0.033 119.666 119.800 -0.278 0.000 2.291 290 Q HA 0.115 4.455 4.340 -0.001 0.000 0.205 290 Q C 2.245 178.008 176.000 -0.395 0.000 0.970 290 Q CA 0.975 56.592 55.803 -0.309 0.000 0.876 290 Q CB -0.075 28.458 28.738 -0.340 0.000 0.935 290 Q HN 0.522 nan 8.270 nan 0.000 0.455 291 A N -0.603 121.898 122.820 -0.531 0.000 2.238 291 A HA 0.315 4.634 4.320 -0.001 0.000 0.210 291 A C 1.308 178.734 177.584 -0.264 0.000 1.179 291 A CA 0.656 52.400 52.037 -0.489 0.000 0.827 291 A CB -0.055 18.532 19.000 -0.688 0.000 0.856 291 A HN 0.392 nan 8.150 nan 0.000 0.488 292 G N -0.989 107.693 108.800 -0.197 0.000 2.182 292 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.248 292 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.248 292 G C 0.522 175.457 174.900 0.059 0.000 1.042 292 G CA 0.440 45.506 45.100 -0.057 0.000 0.775 292 G HN 0.438 nan 8.290 nan 0.000 0.501 293 L N -0.363 120.824 121.223 -0.060 0.000 2.558 293 L HA 0.174 4.513 4.340 -0.001 0.000 0.225 293 L C 2.088 179.132 176.870 0.291 0.000 1.128 293 L CA 0.580 55.431 54.840 0.020 0.000 0.868 293 L CB 0.054 41.844 42.059 -0.449 0.000 1.006 293 L HN 0.091 nan 8.230 nan 0.000 0.454 294 D N 0.129 120.650 120.400 0.201 0.000 2.263 294 D HA -0.201 4.439 4.640 -0.001 0.000 0.208 294 D C 2.019 178.406 176.300 0.145 0.000 0.971 294 D CA 0.877 55.000 54.000 0.204 0.000 0.867 294 D CB 0.125 40.961 40.800 0.061 0.000 0.929 294 D HN 0.551 nan 8.370 nan 0.000 0.492 295 Q N -0.700 119.186 119.800 0.143 0.000 2.403 295 Q HA -0.071 4.268 4.340 -0.001 0.000 0.203 295 Q C -0.217 175.771 176.000 -0.021 0.000 0.932 295 Q CA 0.072 55.886 55.803 0.018 0.000 0.945 295 Q CB -0.121 28.578 28.738 -0.064 0.000 1.045 295 Q HN 0.201 nan 8.270 nan 0.000 0.511 296 Y N 2.023 122.368 120.300 0.075 0.000 2.452 296 Y HA 0.226 4.775 4.550 -0.001 0.000 0.348 296 Y C -1.570 174.372 175.900 0.071 0.000 0.985 296 Y CA -2.401 55.752 58.100 0.088 0.000 1.214 296 Y CB 1.268 39.809 38.460 0.135 0.000 1.136 296 Y HN 0.064 nan 8.280 nan 0.000 0.523 297 P HA -0.256 nan 4.420 nan 0.000 0.216 297 P C 1.613 178.944 177.300 0.051 0.000 1.150 297 P CA 1.414 64.545 63.100 0.051 0.000 0.843 297 P CB 0.042 31.762 31.700 0.034 0.000 0.787 298 F N -0.967 118.952 119.950 -0.052 0.000 2.186 298 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 298 F C 2.228 177.924 175.800 -0.173 0.000 1.090 298 F CA 1.101 59.005 58.000 -0.160 0.000 1.307 298 F CB -0.786 38.039 39.000 -0.291 0.000 1.019 298 F HN 0.002 nan 8.300 nan 0.000 0.489 299 W N 1.236 122.340 121.300 -0.325 0.000 2.388 299 W HA -0.195 4.464 4.660 -0.001 0.000 0.294 299 W C 1.896 178.278 176.519 -0.228 0.000 1.212 299 W CA 1.358 58.533 57.345 -0.284 0.000 1.271 299 W CB -0.399 29.050 29.460 -0.019 0.000 1.126 299 W HN 0.145 nan 8.180 nan 0.000 0.535 300 Q N 0.262 119.838 119.800 -0.372 0.000 2.135 300 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 300 Q C 2.347 178.051 176.000 -0.493 0.000 0.981 300 Q CA 1.855 57.378 55.803 -0.467 0.000 0.856 300 Q CB -0.222 28.371 28.738 -0.243 0.000 0.902 300 Q HN 0.319 nan 8.270 nan 0.000 0.425 301 R N -0.093 120.109 120.500 -0.496 0.000 2.090 301 R HA -0.021 4.318 4.340 -0.001 0.000 0.228 301 R C 2.234 178.140 176.300 -0.656 0.000 1.110 301 R CA 1.128 56.861 56.100 -0.613 0.000 0.973 301 R CB -0.270 29.616 30.300 -0.691 0.000 0.869 301 R HN 0.315 nan 8.270 nan 0.000 0.440 302 M N 0.308 119.546 119.600 -0.602 0.000 2.132 302 M HA -0.187 4.293 4.480 -0.001 0.000 0.263 302 M C 2.392 178.516 176.300 -0.293 0.000 1.065 302 M CA 1.658 56.831 55.300 -0.211 0.000 1.122 302 M CB -0.267 32.299 32.600 -0.057 0.000 1.365 302 M HN 0.188 nan 8.290 nan 0.000 0.411 303 H N 0.075 118.555 119.070 -0.983 0.000 2.387 303 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 303 H C 1.617 176.676 175.328 -0.449 0.000 1.090 303 H CA 1.850 57.262 56.048 -1.061 0.000 1.332 303 H CB 0.117 29.020 29.762 -1.432 0.000 1.386 303 H HN 0.531 nan 8.280 nan 0.000 0.516 304 A N 0.357 122.938 122.820 -0.400 0.000 2.119 304 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 304 A C 0.452 177.696 177.584 -0.566 0.000 1.152 304 A CA 0.422 52.182 52.037 -0.461 0.000 0.708 304 A CB -0.073 18.596 19.000 -0.552 0.000 0.805 304 A HN 0.461 nan 8.150 nan 0.000 0.460 305 H N -0.521 118.469 119.070 -0.134 0.000 2.418 305 H HA 0.210 4.765 4.556 -0.001 0.000 0.238 305 H C -2.139 173.432 175.328 0.404 0.000 1.403 305 H CA -1.467 54.617 56.048 0.058 0.000 1.419 305 H CB 0.833 30.521 29.762 -0.123 0.000 1.463 305 H HN 0.344 nan 8.280 nan 0.000 0.515 306 P HA 0.042 nan 4.420 nan 0.000 0.227 306 P C 0.717 178.299 177.300 0.471 0.000 1.161 306 P CA 0.412 63.796 63.100 0.473 0.000 0.788 306 P CB 0.789 32.686 31.700 0.328 0.000 0.822 307 A N -0.529 122.526 122.820 0.391 0.000 2.248 307 A HA 0.354 4.673 4.320 -0.001 0.000 0.316 307 A C -0.658 176.717 177.584 -0.347 0.000 1.101 307 A CA -0.544 51.616 52.037 0.204 0.000 0.875 307 A CB -0.131 19.058 19.000 0.316 0.000 1.207 307 A HN -0.015 nan 8.150 nan 0.000 0.504 308 Y N 2.046 121.624 120.300 -1.202 0.000 2.851 308 Y HA 0.183 4.732 4.550 -0.001 0.000 0.369 308 Y C 0.216 175.862 175.900 -0.423 0.000 1.226 308 Y CA -1.131 56.183 58.100 -1.310 0.000 1.949 308 Y CB -1.128 36.368 38.460 -1.607 0.000 2.059 308 Y HN 0.769 nan 8.280 nan 0.000 0.420 309 D N -0.392 119.874 120.400 -0.224 0.000 2.453 309 D HA 0.251 4.891 4.640 -0.001 0.000 0.282 309 D C 1.611 177.762 176.300 -0.248 0.000 1.222 309 D CA 0.098 54.008 54.000 -0.150 0.000 1.079 309 D CB -0.048 40.766 40.800 0.023 0.000 1.128 309 D HN 0.145 nan 8.370 nan 0.000 0.568 310 A N -1.062 121.657 122.820 -0.167 0.000 2.024 310 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 310 A C 1.953 179.385 177.584 -0.253 0.000 1.164 310 A CA 1.376 53.302 52.037 -0.185 0.000 0.643 310 A CB -1.237 17.699 19.000 -0.107 0.000 0.806 310 A HN 0.532 nan 8.150 nan 0.000 0.451 311 F N -1.278 118.342 119.950 -0.551 0.000 2.146 311 F HA -0.096 4.431 4.527 -0.001 0.000 0.298 311 F C 1.808 177.223 175.800 -0.640 0.000 1.096 311 F CA 1.512 59.050 58.000 -0.770 0.000 1.275 311 F CB -0.302 37.815 39.000 -1.472 0.000 1.008 311 F HN 0.396 nan 8.300 nan 0.000 0.480 312 W N 0.036 121.114 121.300 -0.369 0.000 2.576 312 W HA 0.072 4.732 4.660 -0.001 0.000 0.275 312 W C 2.450 178.683 176.519 -0.478 0.000 1.241 312 W CA 0.305 57.434 57.345 -0.361 0.000 1.328 312 W CB -0.481 28.840 29.460 -0.232 0.000 1.092 312 W HN -0.060 nan 8.180 nan 0.000 0.586 313 Q N -0.080 119.424 119.800 -0.494 0.000 2.119 313 Q HA -0.079 4.261 4.340 -0.001 0.000 0.201 313 Q C 2.357 178.241 176.000 -0.194 0.000 0.972 313 Q CA 1.446 56.963 55.803 -0.475 0.000 0.847 313 Q CB -0.577 27.878 28.738 -0.472 0.000 0.903 313 Q HN 0.348 nan 8.270 nan 0.000 0.433 314 G N -0.287 108.393 108.800 -0.201 0.000 2.848 314 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.208 314 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.208 314 G C 0.932 175.776 174.900 -0.093 0.000 1.152 314 G CA 0.047 45.066 45.100 -0.136 0.000 0.789 314 G HN 0.252 nan 8.290 nan 0.000 0.531 315 Q N -0.583 119.174 119.800 -0.073 0.000 2.217 315 Q HA 0.343 4.682 4.340 -0.001 0.000 0.217 315 Q C 0.828 176.935 176.000 0.178 0.000 0.844 315 Q CA -0.368 55.461 55.803 0.043 0.000 0.957 315 Q CB 1.088 29.820 28.738 -0.009 0.000 1.127 315 Q HN 0.324 nan 8.270 nan 0.000 0.503 316 A N 1.318 124.231 122.820 0.155 0.000 2.544 316 A HA 0.164 4.483 4.320 -0.001 0.000 0.301 316 A C 0.922 178.624 177.584 0.197 0.000 1.368 316 A CA -0.047 52.116 52.037 0.210 0.000 1.045 316 A CB -0.236 18.895 19.000 0.219 0.000 1.129 316 A HN 0.388 nan 8.150 nan 0.000 0.540 317 L N 1.300 122.665 121.223 0.236 0.000 2.275 317 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 317 L C 1.947 178.937 176.870 0.200 0.000 1.119 317 L CA 1.183 56.159 54.840 0.226 0.000 0.790 317 L CB -0.480 41.746 42.059 0.277 0.000 0.919 317 L HN 0.794 nan 8.230 nan 0.000 0.443 318 D N 0.256 120.777 120.400 0.201 0.000 2.149 318 D HA -0.193 4.447 4.640 -0.001 0.000 0.201 318 D C 1.912 178.290 176.300 0.129 0.000 0.972 318 D CA 1.128 55.218 54.000 0.149 0.000 0.835 318 D CB -0.107 40.803 40.800 0.183 0.000 0.966 318 D HN 0.135 nan 8.370 nan 0.000 0.476 319 K N 0.142 120.630 120.400 0.147 0.000 2.116 319 K HA 0.193 4.512 4.320 -0.001 0.000 0.203 319 K C 2.296 178.956 176.600 0.100 0.000 1.052 319 K CA 0.358 56.717 56.287 0.119 0.000 0.952 319 K CB -0.117 32.459 32.500 0.127 0.000 0.729 319 K HN 0.170 nan 8.250 nan 0.000 0.446 320 I N 0.195 120.831 120.570 0.109 0.000 2.202 320 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 320 I C 1.985 178.164 176.117 0.103 0.000 1.091 320 I CA 0.639 61.997 61.300 0.097 0.000 1.368 320 I CB -0.170 37.890 38.000 0.100 0.000 1.058 320 I HN 0.081 nan 8.210 nan 0.000 0.410 321 L N 1.208 122.507 121.223 0.127 0.000 2.083 321 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 321 L C 2.486 179.427 176.870 0.118 0.000 1.083 321 L CA 2.050 56.975 54.840 0.143 0.000 0.752 321 L CB -0.790 41.392 42.059 0.206 0.000 0.899 321 L HN 0.198 nan 8.230 nan 0.000 0.433 322 A N -1.503 121.374 122.820 0.095 0.000 2.015 322 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 322 A C 2.229 179.849 177.584 0.059 0.000 1.163 322 A CA 1.551 53.628 52.037 0.066 0.000 0.646 322 A CB -0.448 18.578 19.000 0.044 0.000 0.806 322 A HN 0.604 nan 8.150 nan 0.000 0.448 323 Q N -1.054 118.785 119.800 0.064 0.000 2.311 323 Q HA 0.011 4.350 4.340 -0.001 0.000 0.203 323 Q C 2.069 178.102 176.000 0.055 0.000 0.954 323 Q CA 0.606 56.442 55.803 0.055 0.000 0.885 323 Q CB 0.124 28.894 28.738 0.054 0.000 0.963 323 Q HN 0.446 nan 8.270 nan 0.000 0.471 324 R N 0.541 121.081 120.500 0.067 0.000 2.161 324 R HA 0.066 4.405 4.340 -0.001 0.000 0.213 324 R C -0.050 176.287 176.300 0.062 0.000 1.055 324 R CA 0.387 56.526 56.100 0.065 0.000 0.996 324 R CB 0.089 30.435 30.300 0.077 0.000 0.901 324 R HN 0.097 nan 8.270 nan 0.000 0.456 325 K N 1.370 121.810 120.400 0.067 0.000 4.361 325 K HA -0.095 4.225 4.320 -0.001 0.000 0.294 325 K C -2.349 174.290 176.600 0.065 0.000 0.970 325 K CA 0.102 56.426 56.287 0.062 0.000 0.913 325 K CB -0.970 31.558 32.500 0.047 0.000 1.583 325 K HN 0.268 nan 8.250 nan 0.000 0.438 326 P HA 0.066 nan 4.420 nan 0.000 0.274 326 P C 0.484 177.820 177.300 0.059 0.000 1.237 326 P CA -0.072 63.072 63.100 0.074 0.000 0.793 326 P CB 0.834 32.591 31.700 0.096 0.000 0.977 327 T N -3.119 111.456 114.554 0.035 0.000 3.132 327 T HA 0.227 4.576 4.350 -0.001 0.000 0.274 327 T C 0.363 175.049 174.700 -0.023 0.000 1.011 327 T CA -0.278 61.832 62.100 0.017 0.000 0.899 327 T CB -0.383 68.493 68.868 0.013 0.000 1.089 327 T HN 0.090 nan 8.240 nan 0.000 0.543 328 V N 3.718 123.614 119.914 -0.030 0.000 2.432 328 V HA 0.366 4.486 4.120 -0.001 0.000 0.275 328 V C -2.329 173.706 176.094 -0.099 0.000 1.043 328 V CA -2.244 59.995 62.300 -0.102 0.000 0.925 328 V CB 1.147 32.918 31.823 -0.087 0.000 0.985 328 V HN 0.216 nan 8.190 nan 0.000 0.466 329 P HA 0.136 nan 4.420 nan 0.000 0.261 329 P C -0.525 176.816 177.300 0.068 0.000 1.183 329 P CA 0.537 63.574 63.100 -0.105 0.000 0.761 329 P CB 0.289 31.656 31.700 -0.555 0.000 0.785 330 M N 2.885 122.607 119.600 0.204 0.000 2.602 330 M HA 0.464 4.943 4.480 -0.001 0.000 0.312 330 M C -0.357 175.991 176.300 0.081 0.000 1.181 330 M CA -0.569 54.775 55.300 0.073 0.000 0.910 330 M CB 2.194 34.733 32.600 -0.101 0.000 1.723 330 M HN 0.130 nan 8.290 nan 0.000 0.459 331 L N 2.314 123.483 121.223 -0.091 0.000 2.454 331 L HA 0.407 4.747 4.340 -0.001 0.000 0.258 331 L C -1.807 174.946 176.870 -0.196 0.000 1.025 331 L CA -0.260 54.496 54.840 -0.139 0.000 0.901 331 L CB 0.786 42.791 42.059 -0.089 0.000 1.210 331 L HN 0.771 nan 8.230 nan 0.000 0.457 332 W N 3.516 124.808 121.300 -0.014 0.000 2.238 332 W HA 0.344 5.004 4.660 -0.001 0.000 0.321 332 W C 0.632 177.058 176.519 -0.154 0.000 1.293 332 W CA 0.077 57.403 57.345 -0.032 0.000 1.204 332 W CB 0.784 30.265 29.460 0.035 0.000 1.167 332 W HN 0.318 nan 8.180 nan 0.000 0.553 333 E N 3.226 123.490 120.200 0.106 0.000 2.356 333 E HA 0.333 4.682 4.350 -0.001 0.000 0.275 333 E C -1.307 175.323 176.600 0.049 0.000 0.904 333 E CA -0.742 55.637 56.400 -0.035 0.000 0.757 333 E CB 2.247 31.835 29.700 -0.186 0.000 1.232 333 E HN 0.666 nan 8.360 nan 0.000 0.442 334 Q N 1.235 121.052 119.800 0.028 0.000 2.594 334 Q HA 0.606 4.945 4.340 -0.001 0.000 0.278 334 Q C -0.844 175.188 176.000 0.052 0.000 0.961 334 Q CA -1.082 54.765 55.803 0.074 0.000 0.844 334 Q CB 0.788 29.569 28.738 0.072 0.000 1.475 334 Q HN 0.474 nan 8.270 nan 0.000 0.389 335 G N 1.126 109.997 108.800 0.118 0.000 2.476 335 G HA2 0.379 4.338 3.960 -0.001 0.000 0.269 335 G HA3 0.379 4.338 3.960 -0.001 0.000 0.269 335 G C 0.271 175.092 174.900 -0.131 0.000 1.195 335 G CA -0.855 44.278 45.100 0.055 0.000 0.843 335 G HN 0.657 nan 8.290 nan 0.000 0.545 336 L N 0.173 121.183 121.223 -0.356 0.000 2.275 336 L HA 0.024 4.363 4.340 -0.001 0.000 0.215 336 L C 1.058 177.601 176.870 -0.544 0.000 1.119 336 L CA 0.694 55.200 54.840 -0.558 0.000 0.790 336 L CB 0.037 41.544 42.059 -0.921 0.000 0.919 336 L HN 0.539 nan 8.230 nan 0.000 0.443 337 W N -0.117 121.102 121.300 -0.135 0.000 1.931 337 W HA 0.208 4.867 4.660 -0.001 0.000 0.346 337 W C -0.040 176.410 176.519 -0.115 0.000 0.775 337 W CA -0.959 56.300 57.345 -0.144 0.000 2.738 337 W CB 0.029 29.393 29.460 -0.159 0.000 1.908 337 W HN -0.075 nan 8.180 nan 0.000 0.665 338 D N 2.429 122.887 120.400 0.097 0.000 2.348 338 D HA -0.047 4.593 4.640 -0.001 0.000 0.259 338 D C 1.721 178.068 176.300 0.078 0.000 1.296 338 D CA 0.512 54.591 54.000 0.133 0.000 0.931 338 D CB 0.972 41.873 40.800 0.167 0.000 1.067 338 D HN 0.214 nan 8.370 nan 0.000 0.503 339 Q N 2.580 122.369 119.800 -0.017 0.000 2.472 339 Q HA -0.096 4.243 4.340 -0.001 0.000 0.208 339 Q C 0.305 176.314 176.000 0.015 0.000 0.958 339 Q CA 1.099 56.823 55.803 -0.132 0.000 0.932 339 Q CB 0.265 28.710 28.738 -0.487 0.000 1.007 339 Q HN 0.570 nan 8.270 nan 0.000 0.508 340 E N 0.117 120.324 120.200 0.013 0.000 2.367 340 E HA 0.103 4.452 4.350 -0.001 0.000 0.204 340 E C -0.184 176.382 176.600 -0.057 0.000 0.840 340 E CA 0.146 56.480 56.400 -0.110 0.000 1.051 340 E CB 0.714 30.067 29.700 -0.580 0.000 1.051 340 E HN 0.270 nan 8.360 nan 0.000 0.509 341 D N 0.677 121.134 120.400 0.095 0.000 2.656 341 D HA 0.111 4.751 4.640 -0.001 0.000 0.303 341 D C 0.306 176.734 176.300 0.214 0.000 1.199 341 D CA -0.021 54.078 54.000 0.165 0.000 0.797 341 D CB 1.158 42.091 40.800 0.223 0.000 1.170 341 D HN 0.011 nan 8.370 nan 0.000 0.509 342 M N 0.192 119.922 119.600 0.217 0.000 2.254 342 M HA 0.003 4.482 4.480 -0.001 0.000 0.265 342 M C 1.653 178.077 176.300 0.208 0.000 1.066 342 M CA 1.292 56.708 55.300 0.193 0.000 1.123 342 M CB 0.085 32.818 32.600 0.221 0.000 1.388 342 M HN 0.394 nan 8.290 nan 0.000 0.425 343 W N 0.465 121.776 121.300 0.019 0.000 2.407 343 W HA 0.015 4.675 4.660 -0.001 0.000 0.305 343 W C 1.720 178.332 176.519 0.154 0.000 1.196 343 W CA 1.683 59.054 57.345 0.045 0.000 1.311 343 W CB -1.013 28.324 29.460 -0.206 0.000 1.135 343 W HN 0.330 nan 8.180 nan 0.000 0.514 344 G N 1.521 110.535 108.800 0.357 0.000 3.248 344 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.228 344 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.228 344 G C 1.607 176.612 174.900 0.175 0.000 1.100 344 G CA 2.800 48.074 45.100 0.289 0.000 0.750 344 G HN 0.428 nan 8.290 nan 0.000 1.046 345 A N 0.146 123.077 122.820 0.185 0.000 1.869 345 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 345 A C 2.546 180.085 177.584 -0.075 0.000 1.203 345 A CA 2.368 54.485 52.037 0.135 0.000 0.638 345 A CB -0.643 18.505 19.000 0.246 0.000 0.831 345 A HN 0.845 nan 8.150 nan 0.000 0.450 346 I N -1.371 119.164 120.570 -0.058 0.000 2.208 346 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 346 I C 2.272 178.287 176.117 -0.170 0.000 1.097 346 I CA 2.336 63.573 61.300 -0.105 0.000 1.363 346 I CB -0.173 37.726 38.000 -0.168 0.000 1.051 346 I HN 0.514 nan 8.210 nan 0.000 0.413 347 H N -0.030 118.892 119.070 -0.246 0.000 2.436 347 H HA 0.110 4.665 4.556 -0.001 0.000 0.294 347 H C 2.160 177.369 175.328 -0.200 0.000 1.048 347 H CA 1.200 57.079 56.048 -0.283 0.000 1.353 347 H CB -0.167 29.270 29.762 -0.542 0.000 1.414 347 H HN 0.453 nan 8.280 nan 0.000 0.536 348 A N 0.101 122.797 122.820 -0.206 0.000 1.929 348 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 348 A C 2.061 179.267 177.584 -0.630 0.000 1.176 348 A CA 1.164 52.931 52.037 -0.449 0.000 0.628 348 A CB -0.921 17.593 19.000 -0.809 0.000 0.816 348 A HN 0.674 nan 8.150 nan 0.000 0.444 349 W N 0.616 121.352 121.300 -0.941 0.000 2.409 349 W HA -0.147 4.512 4.660 -0.001 0.000 0.299 349 W C 2.132 178.491 176.519 -0.268 0.000 1.203 349 W CA 1.856 58.785 57.345 -0.693 0.000 1.298 349 W CB -0.192 28.957 29.460 -0.518 0.000 1.127 349 W HN 0.372 nan 8.180 nan 0.000 0.528 350 Q N 0.979 120.632 119.800 -0.246 0.000 2.124 350 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 350 Q C 2.250 178.050 176.000 -0.332 0.000 0.977 350 Q CA 2.660 58.215 55.803 -0.413 0.000 0.850 350 Q CB -0.782 27.854 28.738 -0.171 0.000 0.901 350 Q HN 0.291 nan 8.270 nan 0.000 0.429 351 A N -0.092 122.607 122.820 -0.202 0.000 1.933 351 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 351 A C 2.048 179.557 177.584 -0.126 0.000 1.175 351 A CA 1.303 53.273 52.037 -0.111 0.000 0.628 351 A CB -0.656 18.326 19.000 -0.029 0.000 0.814 351 A HN 0.450 nan 8.150 nan 0.000 0.444 352 L N -0.935 120.188 121.223 -0.167 0.000 2.156 352 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 352 L C 2.580 179.348 176.870 -0.170 0.000 1.095 352 L CA 1.557 56.334 54.840 -0.105 0.000 0.770 352 L CB -0.276 41.773 42.059 -0.016 0.000 0.914 352 L HN 0.394 nan 8.230 nan 0.000 0.439 353 K N -0.081 120.109 120.400 -0.350 0.000 2.097 353 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 353 K C 1.524 177.992 176.600 -0.220 0.000 1.050 353 K CA 1.381 57.447 56.287 -0.367 0.000 0.938 353 K CB 0.107 32.191 32.500 -0.693 0.000 0.718 353 K HN 0.217 nan 8.250 nan 0.000 0.442 354 D N 0.158 120.439 120.400 -0.198 0.000 2.183 354 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 354 D C 1.276 177.535 176.300 -0.068 0.000 0.969 354 D CA 0.936 54.866 54.000 -0.117 0.000 0.842 354 D CB 0.067 40.810 40.800 -0.095 0.000 0.957 354 D HN 0.262 nan 8.370 nan 0.000 0.484 355 A N 0.329 123.113 122.820 -0.060 0.000 2.278 355 A HA 0.031 4.351 4.320 -0.001 0.000 0.212 355 A C 0.159 177.732 177.584 -0.018 0.000 1.213 355 A CA 0.197 52.219 52.037 -0.025 0.000 0.840 355 A CB -0.139 18.857 19.000 -0.007 0.000 0.866 355 A HN 0.053 nan 8.150 nan 0.000 0.489 356 D N -1.014 119.365 120.400 -0.035 0.000 2.812 356 D HA -0.142 4.498 4.640 -0.001 0.000 0.237 356 D C -0.179 176.123 176.300 0.002 0.000 1.162 356 D CA 0.834 54.823 54.000 -0.019 0.000 0.740 356 D CB -1.445 39.351 40.800 -0.007 0.000 1.000 356 D HN 0.355 nan 8.370 nan 0.000 0.416 357 V N 2.361 122.276 119.914 0.003 0.000 2.585 357 V HA 0.057 4.176 4.120 -0.001 0.000 0.296 357 V C 0.922 177.046 176.094 0.049 0.000 1.035 357 V CA 0.233 62.554 62.300 0.035 0.000 1.084 357 V CB 0.947 32.803 31.823 0.055 0.000 0.953 357 V HN 0.195 nan 8.190 nan 0.000 0.483 358 K N 6.238 126.670 120.400 0.053 0.000 3.001 358 K HA 0.562 4.881 4.320 -0.001 0.000 0.257 358 K C -0.228 176.411 176.600 0.066 0.000 1.290 358 K CA 0.275 56.596 56.287 0.056 0.000 1.252 358 K CB 0.414 32.941 32.500 0.045 0.000 1.656 358 K HN 0.767 nan 8.250 nan 0.000 0.351 359 A N 1.088 123.960 122.820 0.087 0.000 2.608 359 A HA 0.506 4.825 4.320 -0.001 0.000 0.292 359 A C -2.934 174.741 177.584 0.152 0.000 1.066 359 A CA -1.302 50.793 52.037 0.097 0.000 0.676 359 A CB 1.057 20.098 19.000 0.069 0.000 1.277 359 A HN 0.017 nan 8.150 nan 0.000 0.413 360 P HA 0.220 nan 4.420 nan 0.000 0.262 360 P C -0.836 176.646 177.300 0.302 0.000 1.199 360 P CA 0.536 63.807 63.100 0.284 0.000 0.763 360 P CB 0.224 32.175 31.700 0.418 0.000 0.790 361 N N 2.053 120.944 118.700 0.318 0.000 2.664 361 N HA 0.242 4.981 4.740 -0.001 0.000 0.257 361 N C -1.367 174.503 175.510 0.599 0.000 1.108 361 N CA -0.241 53.076 53.050 0.444 0.000 0.822 361 N CB 0.565 39.251 38.487 0.331 0.000 1.199 361 N HN 0.071 nan 8.380 nan 0.000 0.529 362 T N 2.365 117.167 114.554 0.413 0.000 2.823 362 T HA 0.449 4.798 4.350 -0.001 0.000 0.279 362 T C -0.698 173.983 174.700 -0.031 0.000 0.998 362 T CA -0.442 61.773 62.100 0.193 0.000 0.994 362 T CB 1.179 70.016 68.868 -0.052 0.000 0.960 362 T HN 0.328 nan 8.240 nan 0.000 0.448 363 L N 4.602 125.525 121.223 -0.500 0.000 2.296 363 L HA 0.766 5.106 4.340 -0.001 0.000 0.286 363 L C -1.181 175.368 176.870 -0.535 0.000 1.023 363 L CA -0.407 54.006 54.840 -0.712 0.000 0.812 363 L CB 1.144 42.245 42.059 -1.597 0.000 1.223 363 L HN 0.419 nan 8.230 nan 0.000 0.421 364 V N 6.656 126.338 119.914 -0.388 0.000 2.444 364 V HA 0.523 4.643 4.120 -0.001 0.000 0.294 364 V C -0.167 175.723 176.094 -0.340 0.000 1.022 364 V CA -0.382 61.688 62.300 -0.383 0.000 0.850 364 V CB 1.592 33.155 31.823 -0.433 0.000 0.992 364 V HN 0.798 nan 8.190 nan 0.000 0.426 365 M N 4.162 123.547 119.600 -0.358 0.000 2.093 365 M HA 0.586 5.065 4.480 -0.001 0.000 0.297 365 M C 0.336 176.281 176.300 -0.592 0.000 0.938 365 M CA -0.188 54.863 55.300 -0.415 0.000 0.920 365 M CB 2.014 34.347 32.600 -0.444 0.000 1.517 365 M HN 0.765 nan 8.290 nan 0.000 0.427 366 G N 2.361 110.461 108.800 -1.167 0.000 2.613 366 G HA2 0.712 4.671 3.960 -0.001 0.000 0.303 366 G HA3 0.712 4.671 3.960 -0.001 0.000 0.303 366 G C -2.733 171.133 174.900 -1.723 0.000 1.312 366 G CA -1.265 42.622 45.100 -2.021 0.000 1.036 366 G HN 0.417 nan 8.290 nan 0.000 0.513 367 P HA 0.200 nan 4.420 nan 0.000 0.212 367 P C -0.877 176.035 177.300 -0.646 0.000 1.816 367 P CA -0.181 62.204 63.100 -1.193 0.000 0.944 367 P CB -0.112 30.387 31.700 -2.002 0.000 1.896 368 W N 1.544 122.785 121.300 -0.098 0.000 2.762 368 W HA 0.475 5.134 4.660 -0.001 0.000 0.355 368 W C 0.709 177.289 176.519 0.101 0.000 1.124 368 W CA -0.788 56.571 57.345 0.022 0.000 1.141 368 W CB 0.510 29.961 29.460 -0.015 0.000 1.432 368 W HN -0.006 nan 8.180 nan 0.000 0.586 369 R N -0.400 120.306 120.500 0.343 0.000 2.602 369 R HA 0.405 4.745 4.340 -0.001 0.000 0.237 369 R C -0.250 176.189 176.300 0.231 0.000 1.219 369 R CA -0.890 55.339 56.100 0.215 0.000 1.121 369 R CB -0.158 30.212 30.300 0.117 0.000 1.408 369 R HN 0.367 nan 8.270 nan 0.000 0.559 370 H N 0.031 119.164 119.070 0.106 0.000 3.107 370 H HA 0.028 4.583 4.556 -0.001 0.000 0.301 370 H C -0.256 175.171 175.328 0.165 0.000 0.981 370 H CA 1.638 57.766 56.048 0.133 0.000 1.443 370 H CB 0.141 29.976 29.762 0.122 0.000 1.479 370 H HN 0.720 nan 8.280 nan 0.000 0.564 371 S N 1.823 117.325 115.700 -0.330 0.000 3.127 371 S HA -0.244 4.225 4.470 -0.001 0.000 0.281 371 S C 1.857 176.498 174.600 0.068 0.000 1.293 371 S CA 0.939 59.041 58.200 -0.163 0.000 1.156 371 S CB -1.689 61.449 63.200 -0.104 0.000 1.389 371 S HN 1.021 nan 8.310 nan 0.000 0.672 372 G N 0.378 109.235 108.800 0.095 0.000 2.501 372 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.220 372 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.220 372 G C 1.179 175.910 174.900 -0.281 0.000 1.114 372 G CA 0.965 46.125 45.100 0.100 0.000 0.757 372 G HN 0.655 nan 8.290 nan 0.000 0.559 373 V N 0.977 120.598 119.914 -0.488 0.000 2.626 373 V HA -0.078 4.042 4.120 -0.001 0.000 0.252 373 V C 1.737 177.546 176.094 -0.475 0.000 1.067 373 V CA 1.657 63.421 62.300 -0.894 0.000 1.081 373 V CB -0.262 31.152 31.823 -0.682 0.000 0.686 373 V HN 0.360 nan 8.190 nan 0.000 0.468 374 N N -1.485 117.001 118.700 -0.358 0.000 2.322 374 N HA 0.114 4.853 4.740 -0.001 0.000 0.194 374 N C -0.052 175.030 175.510 -0.714 0.000 1.126 374 N CA 0.285 53.049 53.050 -0.477 0.000 0.845 374 N CB 0.381 38.537 38.487 -0.551 0.000 0.976 374 N HN 0.569 nan 8.380 nan 0.000 0.475 375 Y N -0.196 120.037 120.300 -0.113 0.000 3.334 375 Y HA 0.316 4.865 4.550 -0.001 0.000 0.288 375 Y C 0.661 176.528 175.900 -0.055 0.000 1.847 375 Y CA -1.031 57.033 58.100 -0.060 0.000 0.836 375 Y CB -0.007 38.432 38.460 -0.035 0.000 1.351 375 Y HN -0.239 nan 8.280 nan 0.000 0.673 376 N N 0.456 119.269 118.700 0.188 0.000 2.426 376 N HA 0.235 4.974 4.740 -0.001 0.000 0.275 376 N C -0.097 175.505 175.510 0.153 0.000 1.019 376 N CA 0.124 53.250 53.050 0.127 0.000 0.941 376 N CB 1.463 40.014 38.487 0.107 0.000 1.123 376 N HN 0.854 nan 8.380 nan 0.000 0.486 377 G N 1.475 110.390 108.800 0.191 0.000 3.820 377 G HA2 0.044 4.003 3.960 -0.001 0.000 0.293 377 G HA3 0.044 4.003 3.960 -0.001 0.000 0.293 377 G C 0.831 175.960 174.900 0.382 0.000 1.152 377 G CA -0.225 45.090 45.100 0.359 0.000 0.921 377 G HN 0.509 nan 8.290 nan 0.000 0.544 378 S N -0.079 115.786 115.700 0.275 0.000 2.406 378 S HA 0.065 4.535 4.470 -0.001 0.000 0.224 378 S C 1.586 176.295 174.600 0.181 0.000 1.030 378 S CA 1.162 59.498 58.200 0.226 0.000 0.958 378 S CB 0.211 63.484 63.200 0.121 0.000 0.811 378 S HN 0.659 nan 8.310 nan 0.000 0.489 379 T N -0.819 113.817 114.554 0.137 0.000 2.831 379 T HA 0.756 5.106 4.350 -0.001 0.000 0.287 379 T C -1.374 173.385 174.700 0.098 0.000 1.070 379 T CA -0.785 61.282 62.100 -0.055 0.000 1.010 379 T CB 1.823 70.631 68.868 -0.101 0.000 1.264 379 T HN -0.008 nan 8.240 nan 0.000 0.532 380 L N 0.582 121.767 121.223 -0.064 0.000 2.929 380 L HA 0.547 4.886 4.340 -0.001 0.000 0.246 380 L C 0.416 177.180 176.870 -0.175 0.000 0.960 380 L CA 1.473 56.301 54.840 -0.019 0.000 1.056 380 L CB 0.516 42.659 42.059 0.139 0.000 1.437 380 L HN 1.571 nan 8.230 nan 0.000 0.514 381 G N 5.242 113.960 108.800 -0.136 0.000 2.556 381 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.283 381 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.283 381 G C -1.700 173.093 174.900 -0.179 0.000 1.177 381 G CA 0.208 45.220 45.100 -0.146 0.000 0.978 381 G HN 0.561 nan 8.290 nan 0.000 0.554 382 P HA 0.259 nan 4.420 nan 0.000 0.240 382 P C 0.980 178.075 177.300 -0.342 0.000 1.190 382 P CA 0.319 63.267 63.100 -0.253 0.000 0.781 382 P CB 0.065 31.596 31.700 -0.282 0.000 0.931 383 L N 0.584 121.553 121.223 -0.424 0.000 2.426 383 L HA 0.175 4.515 4.340 -0.001 0.000 0.271 383 L C 0.599 177.018 176.870 -0.753 0.000 1.169 383 L CA 0.239 54.736 54.840 -0.571 0.000 0.836 383 L CB 0.124 41.809 42.059 -0.623 0.000 1.112 383 L HN -0.103 nan 8.230 nan 0.000 0.465 384 E N 1.989 121.754 120.200 -0.724 0.000 2.224 384 E HA 0.490 4.839 4.350 -0.001 0.000 0.265 384 E C -1.325 174.926 176.600 -0.582 0.000 0.878 384 E CA -0.502 55.538 56.400 -0.600 0.000 0.759 384 E CB 1.613 31.149 29.700 -0.274 0.000 1.164 384 E HN 0.195 nan 8.360 nan 0.000 0.414 385 F N 0.605 120.550 119.950 -0.009 0.000 2.518 385 F HA 0.311 4.837 4.527 -0.001 0.000 0.338 385 F C 0.932 176.764 175.800 0.054 0.000 1.065 385 F CA -1.081 56.927 58.000 0.014 0.000 1.012 385 F CB 0.725 39.634 39.000 -0.151 0.000 1.297 385 F HN 0.215 nan 8.300 nan 0.000 0.489 386 E N 1.891 122.290 120.200 0.333 0.000 1.775 386 E HA 0.362 4.711 4.350 -0.001 0.000 0.266 386 E C 0.608 177.342 176.600 0.225 0.000 1.191 386 E CA 0.279 56.818 56.400 0.231 0.000 1.048 386 E CB -0.367 29.461 29.700 0.214 0.000 1.081 386 E HN 0.800 nan 8.360 nan 0.000 0.434 387 G N 3.059 111.970 108.800 0.186 0.000 2.760 387 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.246 387 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.246 387 G C -0.396 174.637 174.900 0.222 0.000 1.359 387 G CA -0.582 44.629 45.100 0.186 0.000 0.861 387 G HN 0.486 nan 8.290 nan 0.000 0.541 388 D N 1.050 121.585 120.400 0.225 0.000 2.441 388 D HA 0.319 4.958 4.640 -0.001 0.000 0.243 388 D C 2.211 178.719 176.300 0.348 0.000 1.257 388 D CA 0.847 55.000 54.000 0.254 0.000 1.027 388 D CB -0.074 40.855 40.800 0.215 0.000 1.084 388 D HN 0.727 nan 8.370 nan 0.000 0.514 389 T N 0.545 115.334 114.554 0.391 0.000 2.803 389 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 389 T C 1.835 177.010 174.700 0.790 0.000 1.052 389 T CA 1.043 63.494 62.100 0.585 0.000 1.136 389 T CB -0.050 68.944 68.868 0.211 0.000 0.864 389 T HN 0.253 nan 8.240 nan 0.000 0.467 390 A N 1.382 124.493 122.820 0.486 0.000 1.898 390 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 390 A C 2.239 179.913 177.584 0.150 0.000 1.181 390 A CA 1.877 53.920 52.037 0.011 0.000 0.620 390 A CB -1.171 17.610 19.000 -0.366 0.000 0.819 390 A HN 0.717 nan 8.150 nan 0.000 0.442 391 H N -0.406 118.720 119.070 0.093 0.000 2.389 391 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 391 H C 2.081 177.449 175.328 0.065 0.000 1.081 391 H CA 2.022 58.096 56.048 0.044 0.000 1.345 391 H CB -0.195 29.590 29.762 0.038 0.000 1.393 391 H HN 0.569 nan 8.280 nan 0.000 0.520 392 Q N -1.065 118.809 119.800 0.123 0.000 2.061 392 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 392 Q C 1.918 177.885 176.000 -0.055 0.000 0.984 392 Q CA 1.893 57.736 55.803 0.066 0.000 0.846 392 Q CB -0.316 28.634 28.738 0.352 0.000 0.902 392 Q HN 0.641 nan 8.270 nan 0.000 0.421 393 Y N 0.881 121.144 120.300 -0.061 0.000 2.200 393 Y HA -0.145 4.404 4.550 -0.001 0.000 0.290 393 Y C 1.986 177.813 175.900 -0.122 0.000 1.137 393 Y CA 1.415 59.404 58.100 -0.185 0.000 1.163 393 Y CB -0.038 38.406 38.460 -0.026 0.000 0.988 393 Y HN -0.106 nan 8.280 nan 0.000 0.518 394 R N -0.022 120.279 120.500 -0.332 0.000 2.105 394 R HA -0.169 4.171 4.340 -0.001 0.000 0.239 394 R C 2.532 178.537 176.300 -0.491 0.000 1.135 394 R CA 1.732 57.595 56.100 -0.394 0.000 0.967 394 R CB -0.291 29.906 30.300 -0.172 0.000 0.861 394 R HN 0.372 nan 8.270 nan 0.000 0.442 395 R N 0.396 120.610 120.500 -0.477 0.000 2.090 395 R HA -0.065 4.275 4.340 -0.001 0.000 0.219 395 R C 0.961 177.072 176.300 -0.315 0.000 1.100 395 R CA 1.318 57.154 56.100 -0.440 0.000 0.991 395 R CB 0.233 30.216 30.300 -0.528 0.000 0.893 395 R HN 0.129 nan 8.270 nan 0.000 0.443 396 D N -0.325 119.911 120.400 -0.272 0.000 2.240 396 D HA -0.035 4.604 4.640 -0.001 0.000 0.206 396 D C 1.761 177.969 176.300 -0.154 0.000 0.963 396 D CA 0.798 54.689 54.000 -0.182 0.000 0.863 396 D CB 0.405 41.121 40.800 -0.140 0.000 0.973 396 D HN 0.112 nan 8.370 nan 0.000 0.501 397 V N 0.437 120.209 119.914 -0.236 0.000 2.870 397 V HA -0.021 4.098 4.120 -0.001 0.000 0.232 397 V C 1.917 177.926 176.094 -0.141 0.000 1.161 397 V CA -0.002 62.195 62.300 -0.172 0.000 1.204 397 V CB -0.285 31.449 31.823 -0.149 0.000 1.003 397 V HN -0.043 nan 8.190 nan 0.000 0.499 398 F N 2.397 121.916 119.950 -0.718 0.000 2.025 398 F HA -0.242 4.284 4.527 -0.001 0.000 0.297 398 F C 2.678 178.308 175.800 -0.283 0.000 1.132 398 F CA 2.662 60.311 58.000 -0.585 0.000 1.191 398 F CB -0.745 37.672 39.000 -0.972 0.000 0.963 398 F HN 0.107 nan 8.300 nan 0.000 0.481 399 R N 0.714 120.947 120.500 -0.445 0.000 2.094 399 R HA -0.155 4.184 4.340 -0.001 0.000 0.239 399 R C -0.856 175.370 176.300 -0.124 0.000 1.137 399 R CA 2.317 58.080 56.100 -0.562 0.000 0.943 399 R CB -1.887 27.955 30.300 -0.763 0.000 0.850 399 R HN 0.217 nan 8.270 nan 0.000 0.433 400 P HA -0.081 nan 4.420 nan 0.000 0.218 400 P C 0.888 178.278 177.300 0.149 0.000 1.149 400 P CA 0.946 64.063 63.100 0.028 0.000 0.817 400 P CB -0.184 31.516 31.700 -0.001 0.000 0.785 401 F N -0.989 119.035 119.950 0.123 0.000 2.186 401 F HA -0.106 4.421 4.527 -0.001 0.000 0.299 401 F C 1.869 177.911 175.800 0.404 0.000 1.090 401 F CA 1.315 59.463 58.000 0.246 0.000 1.307 401 F CB -0.644 38.553 39.000 0.327 0.000 1.019 401 F HN -0.225 nan 8.300 nan 0.000 0.489 402 F N 0.712 120.787 119.950 0.208 0.000 2.293 402 F HA -0.075 4.452 4.527 -0.001 0.000 0.297 402 F C 2.224 178.114 175.800 0.150 0.000 1.089 402 F CA 1.205 59.323 58.000 0.196 0.000 1.377 402 F CB -0.866 38.325 39.000 0.319 0.000 1.051 402 F HN -0.087 nan 8.300 nan 0.000 0.511 403 D N -0.108 120.454 120.400 0.269 0.000 2.178 403 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 403 D C 2.204 178.469 176.300 -0.058 0.000 0.980 403 D CA 0.905 54.987 54.000 0.136 0.000 0.842 403 D CB -0.276 40.573 40.800 0.083 0.000 0.948 403 D HN 0.337 nan 8.370 nan 0.000 0.472 404 E N -0.853 119.225 120.200 -0.203 0.000 2.110 404 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 404 E C 1.036 177.254 176.600 -0.637 0.000 0.988 404 E CA 0.963 57.067 56.400 -0.495 0.000 0.804 404 E CB 0.093 29.331 29.700 -0.771 0.000 0.745 404 E HN 0.421 nan 8.360 nan 0.000 0.458 405 Y N -1.206 118.973 120.300 -0.202 0.000 2.462 405 Y HA 0.186 4.736 4.550 -0.001 0.000 0.253 405 Y C 1.719 177.513 175.900 -0.176 0.000 1.095 405 Y CA 0.039 58.011 58.100 -0.212 0.000 1.283 405 Y CB 0.455 38.732 38.460 -0.305 0.000 1.138 405 Y HN -0.042 nan 8.280 nan 0.000 0.522 406 L N -0.597 120.609 121.223 -0.028 0.000 2.556 406 L HA 0.184 4.524 4.340 -0.001 0.000 0.226 406 L C 0.133 176.936 176.870 -0.110 0.000 1.089 406 L CA 0.524 55.325 54.840 -0.064 0.000 0.864 406 L CB 0.277 42.325 42.059 -0.019 0.000 1.067 406 L HN -0.158 nan 8.230 nan 0.000 0.477 407 K N 1.072 121.418 120.400 -0.091 0.000 2.527 407 K HA 0.324 4.643 4.320 -0.001 0.000 0.240 407 K C -2.493 174.051 176.600 -0.093 0.000 0.989 407 K CA -1.819 54.406 56.287 -0.103 0.000 0.985 407 K CB 1.629 34.080 32.500 -0.083 0.000 1.221 407 K HN -0.249 nan 8.250 nan 0.000 0.458 408 P HA 0.007 nan 4.420 nan 0.000 0.262 408 P C 0.599 177.856 177.300 -0.071 0.000 1.199 408 P CA 0.749 63.802 63.100 -0.078 0.000 0.763 408 P CB 0.830 32.490 31.700 -0.066 0.000 0.790 409 G N 1.659 110.415 108.800 -0.074 0.000 2.201 409 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.212 409 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.212 409 G C 0.479 175.339 174.900 -0.066 0.000 0.994 409 G CA -0.282 44.781 45.100 -0.062 0.000 0.644 409 G HN 0.543 nan 8.290 nan 0.000 0.508 410 S N 0.624 116.274 115.700 -0.082 0.000 2.593 410 S HA 0.646 5.115 4.470 -0.001 0.000 0.269 410 S C 0.972 175.515 174.600 -0.096 0.000 1.334 410 S CA 0.262 58.413 58.200 -0.082 0.000 1.015 410 S CB 1.204 64.353 63.200 -0.085 0.000 0.912 410 S HN 1.572 nan 8.310 nan 0.000 0.541 411 A N 2.048 124.820 122.820 -0.080 0.000 2.498 411 A HA 0.367 4.687 4.320 -0.001 0.000 0.239 411 A C 0.471 177.981 177.584 -0.123 0.000 1.068 411 A CA -0.120 51.870 52.037 -0.079 0.000 0.766 411 A CB 0.065 19.034 19.000 -0.053 0.000 1.003 411 A HN 0.603 nan 8.150 nan 0.000 0.497 412 S N 0.092 115.710 115.700 -0.136 0.000 2.513 412 S HA 0.461 4.930 4.470 -0.001 0.000 0.276 412 S C 0.019 174.464 174.600 -0.258 0.000 1.254 412 S CA -0.369 57.690 58.200 -0.235 0.000 1.053 412 S CB 0.547 63.603 63.200 -0.240 0.000 0.958 412 S HN 1.147 nan 8.310 nan 0.000 0.491 413 V N 3.006 122.771 119.914 -0.249 0.000 2.483 413 V HA 0.566 4.686 4.120 -0.001 0.000 0.295 413 V C -0.564 175.419 176.094 -0.185 0.000 1.035 413 V CA -0.689 61.540 62.300 -0.117 0.000 0.896 413 V CB 1.306 33.173 31.823 0.074 0.000 0.986 413 V HN 0.841 nan 8.190 nan 0.000 0.447 414 H N 5.328 124.482 119.070 0.139 0.000 2.643 414 H HA 0.468 5.023 4.556 -0.001 0.000 0.259 414 H C -0.327 175.099 175.328 0.163 0.000 1.298 414 H CA -0.325 55.815 56.048 0.153 0.000 1.301 414 H CB 1.194 31.022 29.762 0.110 0.000 1.422 414 H HN 0.601 nan 8.280 nan 0.000 0.521 415 L N 4.566 125.943 121.223 0.256 0.000 2.426 415 L HA 0.172 4.511 4.340 -0.001 0.000 0.271 415 L C -1.342 175.644 176.870 0.192 0.000 1.169 415 L CA -1.490 53.461 54.840 0.184 0.000 0.836 415 L CB 0.425 42.517 42.059 0.055 0.000 1.112 415 L HN 0.332 nan 8.230 nan 0.000 0.465 416 P HA 0.144 nan 4.420 nan 0.000 0.302 416 P C -0.095 177.317 177.300 0.187 0.000 1.307 416 P CA -0.435 62.776 63.100 0.185 0.000 0.754 416 P CB 0.911 32.725 31.700 0.190 0.000 1.298 417 D N -0.975 119.578 120.400 0.254 0.000 2.117 417 D HA 0.061 4.700 4.640 -0.001 0.000 0.197 417 D C 0.460 176.915 176.300 0.259 0.000 0.987 417 D CA 1.455 55.688 54.000 0.388 0.000 0.829 417 D CB -0.223 40.867 40.800 0.484 0.000 0.961 417 D HN 0.521 nan 8.370 nan 0.000 0.460 418 A N -0.716 122.141 122.820 0.061 0.000 2.547 418 A HA 0.626 4.946 4.320 -0.001 0.000 0.297 418 A C -1.328 176.061 177.584 -0.324 0.000 1.056 418 A CA -0.589 51.279 52.037 -0.283 0.000 0.688 418 A CB 1.211 19.857 19.000 -0.590 0.000 1.282 418 A HN 0.038 nan 8.150 nan 0.000 0.400 419 I N 2.747 123.048 120.570 -0.448 0.000 2.464 419 I HA 0.368 4.537 4.170 -0.001 0.000 0.277 419 I C -1.121 174.813 176.117 -0.305 0.000 1.040 419 I CA -0.030 60.961 61.300 -0.515 0.000 1.153 419 I CB 0.856 38.438 38.000 -0.698 0.000 1.274 419 I HN 0.470 nan 8.210 nan 0.000 0.469 420 I N 5.350 125.766 120.570 -0.257 0.000 2.474 420 I HA 0.313 4.482 4.170 -0.001 0.000 0.294 420 I C -0.472 175.538 176.117 -0.178 0.000 1.005 420 I CA -0.908 60.249 61.300 -0.238 0.000 1.113 420 I CB 1.526 39.266 38.000 -0.433 0.000 1.289 420 I HN 0.323 nan 8.210 nan 0.000 0.436 421 Y N 5.488 125.445 120.300 -0.573 0.000 2.346 421 Y HA 0.177 4.726 4.550 -0.001 0.000 0.330 421 Y C 0.468 176.032 175.900 -0.560 0.000 1.178 421 Y CA 0.076 57.636 58.100 -0.901 0.000 1.331 421 Y CB 0.640 38.204 38.460 -1.493 0.000 1.253 421 Y HN 0.541 nan 8.280 nan 0.000 0.529 422 N N 3.569 121.743 118.700 -0.877 0.000 2.420 422 N HA 0.008 4.747 4.740 -0.001 0.000 0.249 422 N C 0.439 175.694 175.510 -0.425 0.000 1.033 422 N CA 0.352 53.090 53.050 -0.520 0.000 0.944 422 N CB 1.131 39.363 38.487 -0.426 0.000 1.113 422 N HN 0.894 nan 8.380 nan 0.000 0.502 423 T N -0.133 114.352 114.554 -0.116 0.000 3.163 423 T HA 0.064 4.413 4.350 -0.001 0.000 0.260 423 T C 1.312 176.094 174.700 0.136 0.000 1.156 423 T CA 0.632 62.836 62.100 0.174 0.000 1.072 423 T CB 0.182 69.206 68.868 0.260 0.000 0.937 423 T HN 0.455 nan 8.240 nan 0.000 0.528 424 G N 0.541 109.205 108.800 -0.227 0.000 2.881 424 G HA2 0.113 4.072 3.960 -0.001 0.000 0.198 424 G HA3 0.113 4.072 3.960 -0.001 0.000 0.198 424 G C 1.123 175.868 174.900 -0.257 0.000 1.081 424 G CA -0.023 44.816 45.100 -0.434 0.000 0.787 424 G HN 0.357 nan 8.290 nan 0.000 0.622 425 D N 0.552 120.796 120.400 -0.261 0.000 2.289 425 D HA 0.061 4.701 4.640 -0.001 0.000 0.207 425 D C 0.541 176.718 176.300 -0.206 0.000 0.966 425 D CA 0.429 54.302 54.000 -0.211 0.000 0.868 425 D CB 0.185 40.857 40.800 -0.214 0.000 0.943 425 D HN 0.092 nan 8.370 nan 0.000 0.514 426 Q N -0.440 119.194 119.800 -0.277 0.000 2.464 426 Q HA -0.208 4.132 4.340 -0.001 0.000 0.304 426 Q C -0.421 175.345 176.000 -0.390 0.000 1.401 426 Q CA 0.830 56.491 55.803 -0.236 0.000 0.806 426 Q CB -2.121 26.636 28.738 0.032 0.000 1.134 426 Q HN 0.574 nan 8.270 nan 0.000 0.411 427 K N -2.725 117.184 120.400 -0.817 0.000 2.578 427 K HA 0.633 4.952 4.320 -0.001 0.000 0.287 427 K C -1.263 174.897 176.600 -0.734 0.000 1.010 427 K CA -1.041 54.917 56.287 -0.548 0.000 0.889 427 K CB 0.764 33.133 32.500 -0.217 0.000 1.514 427 K HN -0.024 nan 8.250 nan 0.000 0.424 428 W N 1.589 122.761 121.300 -0.213 0.000 2.322 428 W HA 0.285 4.944 4.660 -0.001 0.000 0.307 428 W C -0.527 175.920 176.519 -0.120 0.000 1.220 428 W CA 0.164 57.438 57.345 -0.119 0.000 1.210 428 W CB 1.094 30.619 29.460 0.108 0.000 1.223 428 W HN 0.371 nan 8.180 nan 0.000 0.511 429 D N 2.386 122.781 120.400 -0.008 0.000 2.217 429 D HA 0.169 4.809 4.640 -0.001 0.000 0.243 429 D C -1.207 174.894 176.300 -0.332 0.000 1.054 429 D CA -0.515 53.326 54.000 -0.265 0.000 0.838 429 D CB 1.242 41.694 40.800 -0.579 0.000 1.162 429 D HN 0.178 nan 8.370 nan 0.000 0.472 430 Y N 1.956 121.999 120.300 -0.429 0.000 2.478 430 Y HA 0.229 4.779 4.550 -0.001 0.000 0.329 430 Y C -0.524 175.203 175.900 -0.287 0.000 0.967 430 Y CA -0.731 57.206 58.100 -0.271 0.000 1.255 430 Y CB 0.440 38.825 38.460 -0.125 0.000 1.103 430 Y HN 0.217 nan 8.280 nan 0.000 0.497 431 Y N 2.871 123.210 120.300 0.066 0.000 2.404 431 Y HA 0.316 4.866 4.550 -0.001 0.000 0.344 431 Y C 1.570 177.566 175.900 0.160 0.000 0.970 431 Y CA -0.878 57.299 58.100 0.128 0.000 1.180 431 Y CB 0.873 39.435 38.460 0.171 0.000 1.138 431 Y HN 0.521 nan 8.280 nan 0.000 0.510 432 R N 1.042 121.723 120.500 0.302 0.000 2.120 432 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 432 R C -0.051 176.401 176.300 0.253 0.000 1.123 432 R CA 0.925 57.167 56.100 0.236 0.000 0.975 432 R CB 0.196 30.602 30.300 0.177 0.000 0.866 432 R HN 0.502 nan 8.270 nan 0.000 0.446 433 S N -0.555 115.315 115.700 0.283 0.000 2.779 433 S HA 0.363 4.832 4.470 -0.001 0.000 0.293 433 S C -2.086 172.699 174.600 0.309 0.000 1.150 433 S CA -0.708 57.642 58.200 0.249 0.000 1.057 433 S CB 0.619 63.907 63.200 0.148 0.000 1.021 433 S HN 0.303 nan 8.310 nan 0.000 0.485 434 W N 6.645 128.032 121.300 0.145 0.000 2.998 434 W HA 0.612 5.271 4.660 -0.001 0.000 0.335 434 W C -2.875 173.752 176.519 0.180 0.000 1.110 434 W CA -1.617 55.772 57.345 0.073 0.000 1.230 434 W CB 1.593 31.074 29.460 0.036 0.000 1.405 434 W HN 0.447 nan 8.180 nan 0.000 0.493 435 P HA 0.231 nan 4.420 nan 0.000 0.282 435 P C 0.340 177.332 177.300 -0.514 0.000 1.259 435 P CA -0.295 62.063 63.100 -1.238 0.000 0.826 435 P CB 1.763 32.583 31.700 -1.467 0.000 1.064 436 S N 0.063 115.511 115.700 -0.421 0.000 2.461 436 S HA 0.099 4.569 4.470 -0.001 0.000 0.228 436 S C 0.699 175.186 174.600 -0.190 0.000 1.005 436 S CA 0.334 58.412 58.200 -0.204 0.000 0.942 436 S CB -0.765 62.363 63.200 -0.120 0.000 0.776 436 S HN 0.407 nan 8.310 nan 0.000 0.514 437 V N -0.562 119.201 119.914 -0.252 0.000 2.709 437 V HA 0.895 5.014 4.120 -0.001 0.000 0.308 437 V C -0.234 175.730 176.094 -0.217 0.000 1.062 437 V CA -0.845 61.343 62.300 -0.187 0.000 0.901 437 V CB 0.402 32.140 31.823 -0.141 0.000 1.003 437 V HN 0.850 nan 8.190 nan 0.000 0.425 438 C N 2.049 121.256 119.300 -0.155 0.000 3.260 438 C HA 0.553 5.013 4.460 -0.001 0.000 0.366 438 C C 1.131 176.074 174.990 -0.078 0.000 1.537 438 C CA 0.098 59.033 59.018 -0.139 0.000 1.160 438 C CB 1.106 28.739 27.740 -0.178 0.000 1.760 438 C HN 0.960 nan 8.230 nan 0.000 0.432 439 E N 1.423 121.593 120.200 -0.051 0.000 2.031 439 E HA 0.007 4.357 4.350 -0.001 0.000 0.193 439 E C 0.758 177.352 176.600 -0.010 0.000 0.994 439 E CA 2.163 58.559 56.400 -0.006 0.000 0.800 439 E CB -0.114 29.609 29.700 0.038 0.000 0.752 439 E HN 0.900 nan 8.360 nan 0.000 0.447 440 S N -0.924 114.763 115.700 -0.021 0.000 2.556 440 S HA 0.402 4.871 4.470 -0.001 0.000 0.271 440 S C -0.611 173.968 174.600 -0.035 0.000 1.135 440 S CA -0.840 57.348 58.200 -0.021 0.000 0.858 440 S CB 1.635 64.832 63.200 -0.005 0.000 1.114 440 S HN 0.268 nan 8.310 nan 0.000 0.468 441 N N -1.190 117.491 118.700 -0.032 0.000 2.746 441 N HA -0.129 4.610 4.740 -0.001 0.000 0.250 441 N C -0.843 174.635 175.510 -0.053 0.000 1.055 441 N CA 0.885 53.913 53.050 -0.037 0.000 0.699 441 N CB -1.840 36.626 38.487 -0.035 0.000 0.919 441 N HN 0.770 nan 8.380 nan 0.000 0.548 442 C N -1.672 117.595 119.300 -0.055 0.000 3.236 442 C HA 0.478 4.937 4.460 -0.001 0.000 0.312 442 C C 2.132 177.089 174.990 -0.054 0.000 1.374 442 C CA -0.344 58.632 59.018 -0.070 0.000 1.455 442 C CB 1.408 29.088 27.740 -0.101 0.000 1.834 442 C HN 0.567 nan 8.230 nan 0.000 0.460 443 T N 0.693 115.214 114.554 -0.055 0.000 2.788 443 T HA 0.127 4.477 4.350 -0.001 0.000 0.268 443 T C 0.711 175.386 174.700 -0.041 0.000 1.044 443 T CA 1.608 63.684 62.100 -0.039 0.000 1.139 443 T CB -0.178 68.670 68.868 -0.033 0.000 0.867 443 T HN 0.969 nan 8.240 nan 0.000 0.454 444 G N -0.755 108.011 108.800 -0.056 0.000 2.680 444 G HA2 0.609 4.568 3.960 -0.001 0.000 0.290 444 G HA3 0.609 4.568 3.960 -0.001 0.000 0.290 444 G C -0.419 174.446 174.900 -0.058 0.000 1.355 444 G CA -0.396 44.673 45.100 -0.052 0.000 0.903 444 G HN 0.344 nan 8.290 nan 0.000 0.474 445 G N -1.314 107.458 108.800 -0.046 0.000 2.535 445 G HA2 0.562 4.522 3.960 -0.001 0.000 0.303 445 G HA3 0.562 4.522 3.960 -0.001 0.000 0.303 445 G C -0.283 174.588 174.900 -0.049 0.000 1.237 445 G CA -0.828 44.248 45.100 -0.041 0.000 0.986 445 G HN 0.610 nan 8.290 nan 0.000 0.494 446 L N -0.191 121.008 121.223 -0.040 0.000 2.375 446 L HA 0.362 4.701 4.340 -0.001 0.000 0.271 446 L C 0.344 177.196 176.870 -0.030 0.000 1.107 446 L CA -0.484 54.331 54.840 -0.043 0.000 0.806 446 L CB 1.535 43.568 42.059 -0.043 0.000 1.146 446 L HN 0.336 nan 8.230 nan 0.000 0.447 447 T N 2.287 116.825 114.554 -0.027 0.000 2.744 447 T HA 0.354 4.703 4.350 -0.001 0.000 0.291 447 T C -2.505 172.209 174.700 0.024 0.000 0.957 447 T CA -1.389 60.704 62.100 -0.012 0.000 1.002 447 T CB 1.123 69.939 68.868 -0.086 0.000 0.919 447 T HN 0.277 nan 8.240 nan 0.000 0.468 448 P HA 0.307 nan 4.420 nan 0.000 0.282 448 P C -0.791 176.304 177.300 -0.342 0.000 1.262 448 P CA -0.774 62.144 63.100 -0.304 0.000 0.773 448 P CB 0.537 31.874 31.700 -0.605 0.000 0.879 449 L N 5.832 126.846 121.223 -0.347 0.000 2.321 449 L HA 0.368 4.707 4.340 -0.001 0.000 0.272 449 L C -0.961 175.666 176.870 -0.404 0.000 1.050 449 L CA -0.805 53.775 54.840 -0.433 0.000 0.893 449 L CB -0.790 40.975 42.059 -0.491 0.000 1.272 449 L HN 0.195 nan 8.230 nan 0.000 0.435 450 Y N 3.953 124.144 120.300 -0.181 0.000 2.497 450 Y HA 0.223 4.773 4.550 -0.001 0.000 0.334 450 Y C 0.260 176.006 175.900 -0.256 0.000 1.199 450 Y CA -0.093 57.886 58.100 -0.201 0.000 1.425 450 Y CB 0.356 38.686 38.460 -0.216 0.000 1.291 450 Y HN 0.377 nan 8.280 nan 0.000 0.562 451 L N 2.921 124.062 121.223 -0.137 0.000 2.349 451 L HA 0.567 4.907 4.340 -0.001 0.000 0.275 451 L C 0.339 177.023 176.870 -0.310 0.000 1.115 451 L CA 0.224 54.840 54.840 -0.375 0.000 0.820 451 L CB 0.617 42.282 42.059 -0.656 0.000 1.135 451 L HN 0.864 nan 8.230 nan 0.000 0.445 452 A N 2.299 124.917 122.820 -0.338 0.000 2.475 452 A HA 0.496 4.815 4.320 -0.001 0.000 0.281 452 A C -0.766 176.482 177.584 -0.560 0.000 1.263 452 A CA -0.685 51.120 52.037 -0.386 0.000 0.776 452 A CB 0.620 19.520 19.000 -0.166 0.000 1.347 452 A HN 0.583 nan 8.150 nan 0.000 0.443 453 D N -0.509 119.673 120.400 -0.364 0.000 2.382 453 D HA 0.381 5.020 4.640 -0.001 0.000 0.240 453 D C 1.126 177.358 176.300 -0.112 0.000 1.146 453 D CA 1.863 55.740 54.000 -0.205 0.000 0.897 453 D CB 0.726 41.511 40.800 -0.025 0.000 1.197 453 D HN 1.361 nan 8.370 nan 0.000 0.432 454 G N 2.857 111.616 108.800 -0.068 0.000 2.221 454 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.265 454 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.265 454 G C 0.428 175.374 174.900 0.077 0.000 1.041 454 G CA 0.615 45.729 45.100 0.024 0.000 0.807 454 G HN 0.859 nan 8.290 nan 0.000 0.502 455 H N -2.507 116.517 119.070 -0.077 0.000 2.713 455 H HA -0.166 4.389 4.556 -0.001 0.000 0.311 455 H C 1.304 176.635 175.328 0.004 0.000 1.175 455 H CA 1.661 57.621 56.048 -0.147 0.000 1.143 455 H CB -1.401 28.185 29.762 -0.293 0.000 1.434 455 H HN 1.410 nan 8.280 nan 0.000 0.418 456 G N -0.046 108.818 108.800 0.108 0.000 2.509 456 G HA2 0.639 4.598 3.960 -0.001 0.000 0.328 456 G HA3 0.639 4.598 3.960 -0.001 0.000 0.328 456 G C -0.352 174.566 174.900 0.031 0.000 1.194 456 G CA -0.777 44.356 45.100 0.056 0.000 0.967 456 G HN 0.124 nan 8.290 nan 0.000 0.488 457 L N 0.310 121.515 121.223 -0.031 0.000 2.408 457 L HA 0.697 5.037 4.340 -0.001 0.000 0.268 457 L C -0.234 176.547 176.870 -0.149 0.000 0.986 457 L CA -0.678 54.094 54.840 -0.114 0.000 0.820 457 L CB 2.446 44.416 42.059 -0.148 0.000 1.303 457 L HN 0.626 nan 8.230 nan 0.000 0.411 458 S N 0.717 116.317 115.700 -0.167 0.000 2.550 458 S HA 0.475 4.944 4.470 -0.001 0.000 0.270 458 S C -0.043 174.494 174.600 -0.105 0.000 1.145 458 S CA -0.465 57.659 58.200 -0.127 0.000 0.852 458 S CB 1.038 64.229 63.200 -0.015 0.000 1.119 458 S HN 0.426 nan 8.310 nan 0.000 0.465 459 F N 2.133 122.111 119.950 0.046 0.000 2.661 459 F HA 0.139 4.665 4.527 -0.001 0.000 0.298 459 F C 1.589 177.495 175.800 0.178 0.000 1.137 459 F CA 0.598 58.639 58.000 0.069 0.000 1.454 459 F CB -0.169 38.846 39.000 0.026 0.000 1.103 459 F HN 0.449 nan 8.300 nan 0.000 0.577 460 T N -1.278 113.451 114.554 0.293 0.000 2.922 460 T HA 0.122 4.471 4.350 -0.001 0.000 0.285 460 T C -0.072 174.727 174.700 0.166 0.000 1.005 460 T CA -0.612 61.622 62.100 0.224 0.000 1.061 460 T CB 1.044 69.990 68.868 0.132 0.000 1.007 460 T HN 0.021 nan 8.240 nan 0.000 0.502 461 H N 2.262 121.291 119.070 -0.069 0.000 2.897 461 H HA 0.099 4.654 4.556 -0.001 0.000 0.347 461 H C -2.146 173.064 175.328 -0.197 0.000 1.068 461 H CA -0.907 54.924 56.048 -0.361 0.000 1.426 461 H CB 0.528 30.081 29.762 -0.348 0.000 1.410 461 H HN 0.308 nan 8.280 nan 0.000 0.597 462 P HA 0.043 nan 4.420 nan 0.000 0.271 462 P C -0.177 177.114 177.300 -0.016 0.000 1.220 462 P CA -0.096 62.929 63.100 -0.124 0.000 0.768 462 P CB 0.674 32.291 31.700 -0.139 0.000 0.848 463 A N 2.752 125.572 122.820 0.000 0.000 2.168 463 A HA 0.333 4.652 4.320 -0.001 0.000 0.215 463 A C 0.964 178.555 177.584 0.012 0.000 1.152 463 A CA 1.213 53.257 52.037 0.012 0.000 0.716 463 A CB -0.450 18.554 19.000 0.007 0.000 0.794 463 A HN 0.611 nan 8.150 nan 0.000 0.465 464 A N -0.435 122.396 122.820 0.019 0.000 2.449 464 A HA 0.554 4.873 4.320 -0.001 0.000 0.302 464 A C -1.504 176.081 177.584 0.002 0.000 1.048 464 A CA -0.490 51.556 52.037 0.016 0.000 0.708 464 A CB 0.960 19.975 19.000 0.026 0.000 1.274 464 A HN 0.116 nan 8.150 nan 0.000 0.410 465 D N 1.004 121.375 120.400 -0.048 0.000 2.359 465 D HA 0.583 5.223 4.640 -0.001 0.000 0.230 465 D C 0.427 176.573 176.300 -0.257 0.000 1.118 465 D CA 1.016 54.940 54.000 -0.127 0.000 0.844 465 D CB 0.838 41.616 40.800 -0.036 0.000 1.059 465 D HN 0.822 nan 8.370 nan 0.000 0.493 466 G N 1.484 109.899 108.800 -0.642 0.000 2.731 466 G HA2 0.803 4.763 3.960 -0.001 0.000 0.309 466 G HA3 0.803 4.763 3.960 -0.001 0.000 0.309 466 G C -1.616 172.575 174.900 -1.182 0.000 1.273 466 G CA -0.326 44.365 45.100 -0.681 0.000 0.798 466 G HN 0.752 nan 8.290 nan 0.000 0.509 467 A N -0.333 122.122 122.820 -0.609 0.000 2.577 467 A HA 0.654 4.974 4.320 -0.001 0.000 0.297 467 A C -2.130 175.455 177.584 0.002 0.000 1.060 467 A CA -0.599 51.238 52.037 -0.334 0.000 0.697 467 A CB 1.726 20.618 19.000 -0.180 0.000 1.281 467 A HN 0.420 nan 8.150 nan 0.000 0.402 468 D N 1.436 121.926 120.400 0.150 0.000 2.192 468 D HA 0.623 5.262 4.640 -0.001 0.000 0.246 468 D C -0.260 176.171 176.300 0.218 0.000 1.042 468 D CA 0.152 54.254 54.000 0.171 0.000 0.847 468 D CB 2.007 42.890 40.800 0.139 0.000 1.186 468 D HN 0.365 nan 8.370 nan 0.000 0.461 469 S N 1.005 116.821 115.700 0.193 0.000 2.593 469 S HA 0.685 5.155 4.470 -0.001 0.000 0.297 469 S C -0.775 173.992 174.600 0.278 0.000 1.112 469 S CA -0.795 57.518 58.200 0.189 0.000 1.043 469 S CB 1.185 64.448 63.200 0.106 0.000 1.054 469 S HN 0.484 nan 8.310 nan 0.000 0.516 470 Y N -1.722 118.655 120.300 0.129 0.000 2.482 470 Y HA 0.691 5.240 4.550 -0.001 0.000 0.334 470 Y C -1.505 174.455 175.900 0.100 0.000 1.091 470 Y CA -1.320 56.846 58.100 0.109 0.000 1.027 470 Y CB 0.222 38.752 38.460 0.116 0.000 1.306 470 Y HN 0.298 nan 8.280 nan 0.000 0.446 471 V N 3.485 123.493 119.914 0.158 0.000 2.432 471 V HA 0.358 4.478 4.120 -0.001 0.000 0.271 471 V C 0.064 176.236 176.094 0.129 0.000 1.046 471 V CA -0.186 62.159 62.300 0.074 0.000 0.945 471 V CB 1.235 33.102 31.823 0.073 0.000 0.992 471 V HN 0.832 nan 8.190 nan 0.000 0.471 472 S N 3.725 119.455 115.700 0.051 0.000 2.434 472 S HA 0.271 4.741 4.470 -0.001 0.000 0.318 472 S C -0.576 174.063 174.600 0.065 0.000 1.062 472 S CA -0.706 57.546 58.200 0.086 0.000 1.116 472 S CB 0.339 63.548 63.200 0.015 0.000 0.977 472 S HN 0.823 nan 8.310 nan 0.000 0.480 473 D N 5.379 125.838 120.400 0.099 0.000 2.373 473 D HA 0.443 5.082 4.640 -0.001 0.000 0.227 473 D C -1.796 174.551 176.300 0.078 0.000 1.091 473 D CA -2.290 51.773 54.000 0.105 0.000 0.840 473 D CB 1.810 42.709 40.800 0.165 0.000 1.060 473 D HN 0.230 nan 8.370 nan 0.000 0.502 474 P HA 0.022 nan 4.420 nan 0.000 0.230 474 P C 0.676 177.880 177.300 -0.160 0.000 1.158 474 P CA 0.514 63.597 63.100 -0.029 0.000 0.769 474 P CB 0.316 32.070 31.700 0.089 0.000 0.807 475 A N -1.311 121.435 122.820 -0.123 0.000 2.119 475 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 475 A C 0.402 177.697 177.584 -0.483 0.000 1.152 475 A CA 0.974 52.834 52.037 -0.295 0.000 0.708 475 A CB -0.944 17.911 19.000 -0.241 0.000 0.805 475 A HN 0.255 nan 8.150 nan 0.000 0.460 476 H N -0.335 118.724 119.070 -0.018 0.000 2.380 476 H HA 0.292 4.848 4.556 -0.001 0.000 0.231 476 H C -2.813 172.560 175.328 0.075 0.000 1.415 476 H CA -1.677 54.408 56.048 0.062 0.000 1.433 476 H CB 0.654 30.459 29.762 0.072 0.000 1.544 476 H HN 0.272 nan 8.280 nan 0.000 0.503 477 P HA 0.022 nan 4.420 nan 0.000 0.274 477 P C 0.069 177.554 177.300 0.309 0.000 1.231 477 P CA -0.403 62.753 63.100 0.093 0.000 0.790 477 P CB 1.608 33.184 31.700 -0.207 0.000 0.951 478 V N 3.632 123.720 119.914 0.289 0.000 2.470 478 V HA 0.123 4.243 4.120 -0.001 0.000 0.276 478 V C -1.962 174.404 176.094 0.454 0.000 1.040 478 V CA -1.373 61.116 62.300 0.314 0.000 1.008 478 V CB -0.004 31.959 31.823 0.234 0.000 0.990 478 V HN 0.546 nan 8.190 nan 0.000 0.477 479 P HA 0.113 nan 4.420 nan 0.000 0.276 479 P C 0.496 177.991 177.300 0.326 0.000 1.235 479 P CA -0.354 62.983 63.100 0.395 0.000 0.772 479 P CB 0.372 32.151 31.700 0.132 0.000 0.871 480 F N 4.853 124.840 119.950 0.062 0.000 2.293 480 F HA 0.063 4.589 4.527 -0.001 0.000 0.300 480 F C 0.528 176.242 175.800 -0.144 0.000 1.086 480 F CA 0.372 58.283 58.000 -0.148 0.000 1.375 480 F CB -0.735 37.749 39.000 -0.860 0.000 1.045 480 F HN 0.164 nan 8.300 nan 0.000 0.516 481 I N -3.594 116.495 120.570 -0.801 0.000 3.004 481 I HA 0.460 4.629 4.170 -0.001 0.000 0.305 481 I C -0.154 175.720 176.117 -0.405 0.000 1.312 481 I CA -1.410 59.501 61.300 -0.649 0.000 0.992 481 I CB 1.563 38.971 38.000 -0.988 0.000 1.282 481 I HN -0.282 nan 8.210 nan 0.000 0.449 482 S N 1.858 117.412 115.700 -0.243 0.000 2.561 482 S HA 0.097 4.566 4.470 -0.001 0.000 0.294 482 S C 0.200 174.721 174.600 -0.132 0.000 1.294 482 S CA -0.129 57.980 58.200 -0.152 0.000 1.055 482 S CB -0.005 63.131 63.200 -0.106 0.000 0.819 482 S HN 0.458 nan 8.310 nan 0.000 0.503 483 R N 2.599 123.029 120.500 -0.115 0.000 2.459 483 R HA 0.377 4.716 4.340 -0.001 0.000 0.281 483 R C -2.022 174.246 176.300 -0.053 0.000 1.050 483 R CA -1.350 54.694 56.100 -0.093 0.000 1.055 483 R CB 0.233 30.422 30.300 -0.185 0.000 1.045 483 R HN 0.456 nan 8.270 nan 0.000 0.495 484 P HA 0.303 nan 4.420 nan 0.000 0.285 484 P C -1.412 175.933 177.300 0.075 0.000 1.269 484 P CA -0.385 62.723 63.100 0.012 0.000 0.844 484 P CB 0.835 32.536 31.700 0.002 0.000 1.094 485 F N 0.625 120.516 119.950 -0.098 0.000 2.574 485 F HA 0.644 5.170 4.527 -0.001 0.000 0.313 485 F C -1.641 174.051 175.800 -0.179 0.000 1.130 485 F CA -0.591 57.320 58.000 -0.149 0.000 0.936 485 F CB 1.793 40.658 39.000 -0.225 0.000 1.219 485 F HN 0.562 nan 8.300 nan 0.000 0.445 486 A N 4.711 126.840 122.820 -1.151 0.000 2.401 486 A HA 0.595 4.914 4.320 -0.001 0.000 0.310 486 A C -0.545 176.203 177.584 -1.393 0.000 1.075 486 A CA -0.554 50.920 52.037 -0.939 0.000 0.746 486 A CB 0.546 19.303 19.000 -0.405 0.000 1.277 486 A HN 0.771 nan 8.150 nan 0.000 0.425 487 F N 1.301 120.798 119.950 -0.755 0.000 2.451 487 F HA -0.031 4.495 4.527 -0.001 0.000 0.299 487 F C 2.421 177.998 175.800 -0.372 0.000 1.101 487 F CA 1.720 59.375 58.000 -0.575 0.000 1.436 487 F CB -0.160 38.594 39.000 -0.411 0.000 1.074 487 F HN 0.636 nan 8.300 nan 0.000 0.553 488 A N -0.818 121.914 122.820 -0.146 0.000 2.119 488 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 488 A C 1.264 178.815 177.584 -0.055 0.000 1.152 488 A CA 0.187 52.182 52.037 -0.071 0.000 0.708 488 A CB -0.569 18.399 19.000 -0.053 0.000 0.805 488 A HN 0.332 nan 8.150 nan 0.000 0.460 489 Q N 0.895 120.625 119.800 -0.117 0.000 2.513 489 Q HA 0.213 4.552 4.340 -0.001 0.000 0.227 489 Q C 0.702 176.797 176.000 0.158 0.000 1.257 489 Q CA -0.266 55.533 55.803 -0.007 0.000 0.915 489 Q CB 0.322 29.033 28.738 -0.046 0.000 1.507 489 Q HN 0.528 nan 8.270 nan 0.000 0.543 490 S N 0.565 116.357 115.700 0.152 0.000 2.368 490 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 490 S C 2.025 176.771 174.600 0.243 0.000 1.030 490 S CA 1.531 59.877 58.200 0.242 0.000 0.999 490 S CB -0.100 63.194 63.200 0.156 0.000 0.844 490 S HN 0.775 nan 8.310 nan 0.000 0.459 491 S N 1.723 117.512 115.700 0.149 0.000 2.440 491 S HA -0.046 4.423 4.470 -0.001 0.000 0.238 491 S C 1.716 176.394 174.600 0.130 0.000 1.010 491 S CA 0.711 58.975 58.200 0.107 0.000 0.972 491 S CB -0.243 62.993 63.200 0.059 0.000 0.774 491 S HN 0.428 nan 8.310 nan 0.000 0.501 492 R N -0.932 119.694 120.500 0.211 0.000 2.175 492 R HA 0.146 4.485 4.340 -0.001 0.000 0.202 492 R C 2.108 178.581 176.300 0.288 0.000 1.018 492 R CA 0.624 56.854 56.100 0.216 0.000 1.029 492 R CB -0.324 30.142 30.300 0.276 0.000 0.959 492 R HN 0.693 nan 8.270 nan 0.000 0.480 493 W N 2.781 124.242 121.300 0.268 0.000 2.407 493 W HA -0.144 4.515 4.660 -0.001 0.000 0.305 493 W C 1.091 177.784 176.519 0.291 0.000 1.196 493 W CA 1.197 58.723 57.345 0.301 0.000 1.311 493 W CB 0.010 29.695 29.460 0.375 0.000 1.135 493 W HN -0.075 nan 8.180 nan 0.000 0.514 494 K N 0.161 120.581 120.400 0.034 0.000 2.020 494 K HA -0.189 4.131 4.320 -0.001 0.000 0.212 494 K C -0.998 175.511 176.600 -0.151 0.000 1.050 494 K CA 2.121 58.342 56.287 -0.110 0.000 0.929 494 K CB -1.549 30.973 32.500 0.037 0.000 0.714 494 K HN 0.152 nan 8.250 nan 0.000 0.443 495 P HA -0.040 nan 4.420 nan 0.000 0.254 495 P C 0.326 177.526 177.300 -0.167 0.000 1.620 495 P CA -0.135 62.880 63.100 -0.143 0.000 1.050 495 P CB -0.543 31.096 31.700 -0.101 0.000 1.539 496 W N 0.436 121.559 121.300 -0.294 0.000 2.350 496 W HA -0.128 4.531 4.660 -0.001 0.000 0.289 496 W C 0.575 176.956 176.519 -0.230 0.000 1.215 496 W CA 0.301 57.466 57.345 -0.300 0.000 1.236 496 W CB -1.395 27.853 29.460 -0.353 0.000 1.130 496 W HN -0.136 nan 8.180 nan 0.000 0.541 497 L N 1.941 122.564 121.223 -0.999 0.000 2.456 497 L HA -0.158 4.181 4.340 -0.001 0.000 0.224 497 L C 2.252 178.815 176.870 -0.512 0.000 1.148 497 L CA 1.202 55.489 54.840 -0.921 0.000 0.825 497 L CB -0.461 41.208 42.059 -0.649 0.000 0.937 497 L HN 0.032 nan 8.230 nan 0.000 0.450 498 V N -4.908 114.698 119.914 -0.513 0.000 3.483 498 V HA 0.179 4.299 4.120 -0.001 0.000 0.301 498 V C 0.905 176.926 176.094 -0.121 0.000 1.389 498 V CA -0.438 61.580 62.300 -0.471 0.000 1.101 498 V CB -0.190 31.177 31.823 -0.760 0.000 0.971 498 V HN 0.120 nan 8.190 nan 0.000 0.434 499 Q N 1.773 121.524 119.800 -0.081 0.000 2.421 499 Q HA 0.215 4.554 4.340 -0.001 0.000 0.255 499 Q C -0.206 175.746 176.000 -0.079 0.000 1.013 499 Q CA 0.231 56.033 55.803 -0.001 0.000 0.895 499 Q CB 0.691 29.419 28.738 -0.017 0.000 1.271 499 Q HN 0.518 nan 8.270 nan 0.000 0.460 500 D N 1.473 121.696 120.400 -0.295 0.000 2.458 500 D HA -0.060 4.579 4.640 -0.001 0.000 0.243 500 D C 0.092 176.226 176.300 -0.277 0.000 1.146 500 D CA 0.242 53.837 54.000 -0.675 0.000 0.877 500 D CB 0.717 41.025 40.800 -0.819 0.000 1.176 500 D HN 0.171 nan 8.370 nan 0.000 0.461 501 Q N 3.276 122.952 119.800 -0.207 0.000 2.212 501 Q HA 0.111 4.451 4.340 -0.001 0.000 0.213 501 Q C 1.271 177.229 176.000 -0.071 0.000 0.874 501 Q CA -0.059 55.710 55.803 -0.057 0.000 0.965 501 Q CB 0.290 29.045 28.738 0.027 0.000 1.074 501 Q HN 0.478 nan 8.270 nan 0.000 0.473 502 R N 0.381 120.803 120.500 -0.130 0.000 2.148 502 R HA -0.060 4.280 4.340 -0.001 0.000 0.223 502 R C 1.854 178.112 176.300 -0.069 0.000 1.088 502 R CA 0.667 56.706 56.100 -0.100 0.000 0.985 502 R CB 0.298 30.525 30.300 -0.123 0.000 0.880 502 R HN 0.333 nan 8.270 nan 0.000 0.451 503 E N 0.460 120.622 120.200 -0.063 0.000 2.072 503 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 503 E C 1.765 178.354 176.600 -0.018 0.000 0.985 503 E CA 1.187 57.562 56.400 -0.041 0.000 0.801 503 E CB 0.050 29.727 29.700 -0.040 0.000 0.750 503 E HN 0.330 nan 8.360 nan 0.000 0.452 504 A N 1.270 124.091 122.820 0.002 0.000 1.898 504 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 504 A C 2.029 179.601 177.584 -0.020 0.000 1.181 504 A CA 1.504 53.552 52.037 0.019 0.000 0.620 504 A CB -0.519 18.517 19.000 0.061 0.000 0.819 504 A HN 0.383 nan 8.150 nan 0.000 0.442 505 E N 0.559 120.738 120.200 -0.035 0.000 2.160 505 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 505 E C 2.010 178.567 176.600 -0.072 0.000 0.991 505 E CA 1.541 57.904 56.400 -0.062 0.000 0.810 505 E CB -0.108 29.554 29.700 -0.063 0.000 0.742 505 E HN 0.725 nan 8.360 nan 0.000 0.466 506 S N -0.123 115.543 115.700 -0.057 0.000 2.515 506 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 506 S C 0.819 175.392 174.600 -0.046 0.000 0.987 506 S CA -0.133 58.034 58.200 -0.055 0.000 0.936 506 S CB -0.111 63.061 63.200 -0.047 0.000 0.766 506 S HN 0.097 nan 8.310 nan 0.000 0.528 507 R N 2.005 122.482 120.500 -0.037 0.000 2.410 507 R HA 0.308 4.647 4.340 -0.001 0.000 0.288 507 R C -1.741 174.544 176.300 -0.025 0.000 1.051 507 R CA -1.883 54.205 56.100 -0.021 0.000 1.021 507 R CB 0.387 30.688 30.300 0.002 0.000 1.032 507 R HN 0.181 nan 8.270 nan 0.000 0.481 508 P HA -0.087 nan 4.420 nan 0.000 0.233 508 P C -0.169 177.174 177.300 0.071 0.000 1.167 508 P CA 0.927 64.039 63.100 0.019 0.000 0.770 508 P CB 0.225 31.940 31.700 0.024 0.000 0.837 509 D N -0.525 119.919 120.400 0.074 0.000 2.358 509 D HA 0.099 4.739 4.640 -0.001 0.000 0.224 509 D C -0.052 176.227 176.300 -0.034 0.000 1.123 509 D CA -0.628 53.469 54.000 0.163 0.000 0.833 509 D CB -0.296 40.611 40.800 0.179 0.000 0.946 509 D HN -0.037 nan 8.370 nan 0.000 0.505 510 V N 0.486 120.290 119.914 -0.184 0.000 2.623 510 V HA 0.280 4.399 4.120 -0.001 0.000 0.304 510 V C -0.520 175.383 176.094 -0.318 0.000 1.054 510 V CA -1.158 60.940 62.300 -0.337 0.000 0.882 510 V CB 2.320 34.055 31.823 -0.147 0.000 1.002 510 V HN 0.000 nan 8.190 nan 0.000 0.424 511 V N 4.763 124.426 119.914 -0.417 0.000 2.439 511 V HA 0.683 4.802 4.120 -0.001 0.000 0.282 511 V C 0.113 176.125 176.094 -0.136 0.000 1.039 511 V CA 0.332 62.517 62.300 -0.191 0.000 0.913 511 V CB 2.093 33.900 31.823 -0.027 0.000 0.983 511 V HN 1.038 nan 8.190 nan 0.000 0.460 512 T N 6.726 121.156 114.554 -0.206 0.000 2.841 512 T HA 0.657 5.006 4.350 -0.001 0.000 0.283 512 T C -1.442 173.090 174.700 -0.280 0.000 1.000 512 T CA -0.112 61.896 62.100 -0.153 0.000 0.977 512 T CB 1.150 69.942 68.868 -0.127 0.000 0.979 512 T HN 0.534 nan 8.240 nan 0.000 0.446 513 Y N 1.408 121.734 120.300 0.043 0.000 2.462 513 Y HA 0.573 5.122 4.550 -0.001 0.000 0.346 513 Y C 0.292 176.177 175.900 -0.025 0.000 0.976 513 Y CA -1.073 57.037 58.100 0.016 0.000 1.044 513 Y CB 1.943 40.382 38.460 -0.036 0.000 1.230 513 Y HN 0.723 nan 8.280 nan 0.000 0.455 514 E N -0.684 119.579 120.200 0.104 0.000 2.392 514 E HA 0.540 4.889 4.350 -0.001 0.000 0.279 514 E C -1.198 175.396 176.600 -0.009 0.000 0.964 514 E CA -1.247 55.168 56.400 0.025 0.000 0.777 514 E CB 1.860 31.568 29.700 0.014 0.000 1.249 514 E HN 0.507 nan 8.360 nan 0.000 0.449 515 T N -0.596 113.927 114.554 -0.052 0.000 2.770 515 T HA 0.274 4.624 4.350 -0.001 0.000 0.281 515 T C 0.348 175.035 174.700 -0.022 0.000 0.981 515 T CA -0.827 61.234 62.100 -0.066 0.000 0.955 515 T CB 0.828 69.624 68.868 -0.120 0.000 1.060 515 T HN 0.460 nan 8.240 nan 0.000 0.531 516 E N 0.062 120.255 120.200 -0.010 0.000 2.376 516 E HA 0.258 4.608 4.350 -0.001 0.000 0.254 516 E C -0.139 176.476 176.600 0.024 0.000 1.213 516 E CA -0.547 55.859 56.400 0.009 0.000 0.945 516 E CB 0.780 30.489 29.700 0.015 0.000 1.057 516 E HN 0.463 nan 8.360 nan 0.000 0.479 517 V N 2.509 122.443 119.914 0.033 0.000 2.458 517 V HA -0.062 4.057 4.120 -0.001 0.000 0.287 517 V C 0.621 176.753 176.094 0.063 0.000 1.009 517 V CA 0.232 62.562 62.300 0.051 0.000 1.091 517 V CB -0.608 31.240 31.823 0.042 0.000 0.960 517 V HN 0.371 nan 8.190 nan 0.000 0.476 518 L N 5.438 126.714 121.223 0.089 0.000 2.540 518 L HA 0.051 4.391 4.340 -0.001 0.000 0.276 518 L C 1.144 178.067 176.870 0.089 0.000 1.212 518 L CA 0.207 55.105 54.840 0.097 0.000 0.893 518 L CB 0.071 42.209 42.059 0.132 0.000 1.138 518 L HN 0.616 nan 8.230 nan 0.000 0.491 519 D N 0.727 121.172 120.400 0.074 0.000 2.338 519 D HA 0.050 4.689 4.640 -0.001 0.000 0.208 519 D C 0.330 176.666 176.300 0.060 0.000 0.997 519 D CA 0.882 54.919 54.000 0.061 0.000 0.880 519 D CB 0.584 41.414 40.800 0.050 0.000 0.980 519 D HN 0.468 nan 8.370 nan 0.000 0.509 520 E N 1.152 121.392 120.200 0.068 0.000 2.272 520 E HA 0.311 4.661 4.350 -0.001 0.000 0.269 520 E C -2.440 174.206 176.600 0.076 0.000 0.877 520 E CA -1.947 54.488 56.400 0.059 0.000 0.755 520 E CB 2.554 32.282 29.700 0.047 0.000 1.192 520 E HN -0.028 nan 8.360 nan 0.000 0.422 521 P HA 0.105 nan 4.420 nan 0.000 0.269 521 P C -0.358 177.000 177.300 0.096 0.000 1.209 521 P CA -0.273 62.871 63.100 0.072 0.000 0.776 521 P CB 0.712 32.425 31.700 0.021 0.000 0.876 522 V N 4.278 124.294 119.914 0.169 0.000 2.407 522 V HA 0.321 4.440 4.120 -0.001 0.000 0.291 522 V C 0.669 176.903 176.094 0.235 0.000 1.018 522 V CA -0.642 61.782 62.300 0.208 0.000 0.842 522 V CB 1.175 33.177 31.823 0.300 0.000 0.996 522 V HN 0.457 nan 8.190 nan 0.000 0.426 523 R N 3.386 123.960 120.500 0.123 0.000 2.312 523 R HA 0.701 5.040 4.340 -0.001 0.000 0.311 523 R C -0.749 175.619 176.300 0.115 0.000 1.004 523 R CA -0.499 55.651 56.100 0.083 0.000 0.902 523 R CB 1.859 32.179 30.300 0.033 0.000 1.073 523 R HN 0.631 nan 8.270 nan 0.000 0.457 524 V N -0.994 118.995 119.914 0.124 0.000 2.588 524 V HA 0.677 4.797 4.120 -0.001 0.000 0.304 524 V C -0.404 175.740 176.094 0.083 0.000 1.042 524 V CA -0.663 61.715 62.300 0.130 0.000 0.877 524 V CB 1.996 33.964 31.823 0.242 0.000 0.996 524 V HN 0.680 nan 8.190 nan 0.000 0.425 525 S N 2.541 118.272 115.700 0.051 0.000 2.680 525 S HA 0.870 5.340 4.470 -0.001 0.000 0.262 525 S C -0.094 174.496 174.600 -0.016 0.000 1.138 525 S CA 0.575 58.824 58.200 0.083 0.000 1.072 525 S CB 0.549 63.778 63.200 0.049 0.000 1.097 525 S HN 2.330 nan 8.310 nan 0.000 0.468 526 G N 1.894 110.730 108.800 0.059 0.000 2.332 526 G HA2 0.187 4.147 3.960 -0.001 0.000 0.265 526 G HA3 0.187 4.147 3.960 -0.001 0.000 0.265 526 G C -1.775 173.072 174.900 -0.089 0.000 1.329 526 G CA -0.201 44.756 45.100 -0.238 0.000 0.949 526 G HN 0.951 nan 8.290 nan 0.000 0.476 527 V N 2.555 122.362 119.914 -0.178 0.000 2.333 527 V HA 0.494 4.613 4.120 -0.001 0.000 0.274 527 V C -2.012 174.036 176.094 -0.077 0.000 1.028 527 V CA -1.108 61.135 62.300 -0.096 0.000 0.851 527 V CB 1.260 33.006 31.823 -0.128 0.000 1.000 527 V HN 0.528 nan 8.190 nan 0.000 0.456 528 P HA 0.290 nan 4.420 nan 0.000 0.276 528 P C -0.747 176.495 177.300 -0.096 0.000 1.230 528 P CA -0.132 62.938 63.100 -0.049 0.000 0.776 528 P CB 0.999 32.694 31.700 -0.008 0.000 0.888 529 V N 2.648 122.467 119.914 -0.157 0.000 2.459 529 V HA 0.591 4.710 4.120 -0.001 0.000 0.295 529 V C 0.334 176.194 176.094 -0.390 0.000 1.029 529 V CA -0.968 61.161 62.300 -0.286 0.000 0.874 529 V CB 1.474 33.114 31.823 -0.304 0.000 0.985 529 V HN 0.622 nan 8.190 nan 0.000 0.438 530 A N 2.764 125.209 122.820 -0.624 0.000 2.310 530 A HA 0.507 4.826 4.320 -0.001 0.000 0.300 530 A C -0.140 177.066 177.584 -0.629 0.000 1.269 530 A CA -0.175 51.445 52.037 -0.695 0.000 0.909 530 A CB -0.040 18.262 19.000 -1.163 0.000 1.144 530 A HN 0.861 nan 8.150 nan 0.000 0.540 531 D N 2.786 122.988 120.400 -0.330 0.000 2.505 531 D HA 0.396 5.035 4.640 -0.001 0.000 0.242 531 D C -0.823 175.409 176.300 -0.113 0.000 1.136 531 D CA -0.063 53.864 54.000 -0.121 0.000 0.954 531 D CB 0.171 41.000 40.800 0.049 0.000 1.002 531 D HN 0.380 nan 8.370 nan 0.000 0.512 532 L N 2.971 124.089 121.223 -0.176 0.000 2.289 532 L HA 0.530 4.869 4.340 -0.001 0.000 0.285 532 L C -1.273 175.506 176.870 -0.151 0.000 1.049 532 L CA -0.293 54.472 54.840 -0.126 0.000 0.804 532 L CB 0.571 42.531 42.059 -0.165 0.000 1.195 532 L HN 0.139 nan 8.230 nan 0.000 0.428 533 F N 5.365 125.335 119.950 0.033 0.000 2.363 533 F HA 0.667 5.193 4.527 -0.001 0.000 0.366 533 F C 0.352 176.135 175.800 -0.028 0.000 1.083 533 F CA -0.263 57.751 58.000 0.023 0.000 1.176 533 F CB 1.018 40.003 39.000 -0.025 0.000 1.432 533 F HN 0.605 nan 8.300 nan 0.000 0.482 534 A N 1.739 124.577 122.820 0.030 0.000 2.354 534 A HA 0.971 5.291 4.320 -0.001 0.000 0.321 534 A C -0.986 176.614 177.584 0.026 0.000 1.125 534 A CA -0.566 51.360 52.037 -0.184 0.000 0.799 534 A CB 1.250 19.620 19.000 -1.051 0.000 1.293 534 A HN 0.662 nan 8.150 nan 0.000 0.452 535 A N 0.078 122.952 122.820 0.090 0.000 2.413 535 A HA 0.883 5.202 4.320 -0.001 0.000 0.307 535 A C -0.324 177.438 177.584 0.296 0.000 1.087 535 A CA -0.246 51.908 52.037 0.196 0.000 0.750 535 A CB 1.687 20.766 19.000 0.132 0.000 1.296 535 A HN 1.425 nan 8.150 nan 0.000 0.423 536 T N -0.759 113.964 114.554 0.281 0.000 2.909 536 T HA 0.466 4.815 4.350 -0.001 0.000 0.299 536 T C 1.059 175.834 174.700 0.124 0.000 1.073 536 T CA 0.310 62.544 62.100 0.223 0.000 0.999 536 T CB 1.403 70.427 68.868 0.261 0.000 1.098 536 T HN 1.443 nan 8.240 nan 0.000 0.477 537 S N 2.130 117.874 115.700 0.073 0.000 2.496 537 S HA 0.277 4.747 4.470 -0.001 0.000 0.224 537 S C 1.176 175.805 174.600 0.048 0.000 0.996 537 S CA 0.378 58.610 58.200 0.053 0.000 0.927 537 S CB -0.328 62.894 63.200 0.035 0.000 0.774 537 S HN 0.911 nan 8.310 nan 0.000 0.524 538 G N 0.909 109.737 108.800 0.047 0.000 2.510 538 G HA2 0.424 4.384 3.960 -0.001 0.000 0.280 538 G HA3 0.424 4.384 3.960 -0.001 0.000 0.280 538 G C 0.522 175.458 174.900 0.060 0.000 1.386 538 G CA 0.163 45.287 45.100 0.041 0.000 1.047 538 G HN 0.401 nan 8.290 nan 0.000 0.527 539 T N -2.853 111.740 114.554 0.064 0.000 3.085 539 T HA 0.318 4.668 4.350 -0.001 0.000 0.264 539 T C -0.154 174.616 174.700 0.117 0.000 1.019 539 T CA -0.022 62.127 62.100 0.082 0.000 0.910 539 T CB 0.357 69.278 68.868 0.088 0.000 1.059 539 T HN 0.396 nan 8.240 nan 0.000 0.542 540 D N -0.446 120.012 120.400 0.097 0.000 2.653 540 D HA 0.646 5.286 4.640 -0.001 0.000 0.258 540 D C -1.592 174.702 176.300 -0.009 0.000 1.252 540 D CA -0.193 53.861 54.000 0.090 0.000 0.777 540 D CB 2.246 43.103 40.800 0.096 0.000 1.339 540 D HN 0.023 nan 8.370 nan 0.000 0.422 541 S N 0.190 115.838 115.700 -0.087 0.000 2.622 541 S HA 0.361 4.830 4.470 -0.001 0.000 0.275 541 S C -2.157 172.125 174.600 -0.530 0.000 1.112 541 S CA -0.693 57.286 58.200 -0.368 0.000 0.837 541 S CB 1.310 64.155 63.200 -0.592 0.000 1.082 541 S HN 0.389 nan 8.310 nan 0.000 0.456 542 D N 0.736 120.742 120.400 -0.655 0.000 2.185 542 D HA 0.584 5.223 4.640 -0.001 0.000 0.247 542 D C -1.385 174.478 176.300 -0.729 0.000 1.027 542 D CA 0.053 53.761 54.000 -0.486 0.000 0.861 542 D CB 0.861 41.523 40.800 -0.230 0.000 1.202 542 D HN 0.418 nan 8.370 nan 0.000 0.453 543 W N 1.852 123.111 121.300 -0.068 0.000 2.393 543 W HA 0.464 5.123 4.660 -0.001 0.000 0.315 543 W C -0.907 175.575 176.519 -0.062 0.000 1.009 543 W CA -0.924 56.378 57.345 -0.072 0.000 1.313 543 W CB 1.194 30.552 29.460 -0.170 0.000 1.269 543 W HN -0.043 nan 8.180 nan 0.000 0.420 544 V N 4.660 124.617 119.914 0.072 0.000 2.383 544 V HA 0.442 4.561 4.120 -0.001 0.000 0.275 544 V C -0.155 175.923 176.094 -0.028 0.000 1.036 544 V CA -0.882 61.310 62.300 -0.181 0.000 0.889 544 V CB 1.111 32.533 31.823 -0.668 0.000 0.985 544 V HN 0.265 nan 8.190 nan 0.000 0.459 545 V N 6.008 125.969 119.914 0.078 0.000 2.487 545 V HA 0.502 4.622 4.120 -0.001 0.000 0.298 545 V C -0.218 175.938 176.094 0.103 0.000 1.028 545 V CA -0.894 61.471 62.300 0.108 0.000 0.860 545 V CB 1.868 33.776 31.823 0.142 0.000 0.991 545 V HN 0.896 nan 8.190 nan 0.000 0.427 546 K N 4.799 125.251 120.400 0.086 0.000 2.345 546 K HA 0.682 5.001 4.320 -0.001 0.000 0.255 546 K C -1.234 175.436 176.600 0.116 0.000 0.934 546 K CA -0.860 55.509 56.287 0.137 0.000 0.801 546 K CB 2.684 35.279 32.500 0.159 0.000 1.137 546 K HN 0.441 nan 8.250 nan 0.000 0.424 547 L N 4.498 125.801 121.223 0.134 0.000 2.262 547 L HA 0.469 4.808 4.340 -0.001 0.000 0.288 547 L C -1.245 175.729 176.870 0.174 0.000 1.035 547 L CA -0.256 54.661 54.840 0.127 0.000 0.820 547 L CB 0.449 42.586 42.059 0.130 0.000 1.204 547 L HN 0.594 nan 8.230 nan 0.000 0.424 548 I N 3.736 124.409 120.570 0.173 0.000 2.562 548 I HA 0.366 4.535 4.170 -0.001 0.000 0.301 548 I C -0.819 175.492 176.117 0.323 0.000 1.003 548 I CA -0.564 60.859 61.300 0.206 0.000 1.127 548 I CB 1.993 40.079 38.000 0.143 0.000 1.304 548 I HN 0.528 nan 8.210 nan 0.000 0.446 549 D N 4.965 125.576 120.400 0.351 0.000 2.460 549 D HA 0.294 4.933 4.640 -0.001 0.000 0.232 549 D C -0.948 175.576 176.300 0.373 0.000 1.079 549 D CA -0.319 53.987 54.000 0.509 0.000 0.864 549 D CB 1.146 42.155 40.800 0.348 0.000 1.048 549 D HN 0.079 nan 8.370 nan 0.000 0.523 550 V N 4.936 125.037 119.914 0.312 0.000 2.470 550 V HA 0.121 4.240 4.120 -0.001 0.000 0.276 550 V C 0.766 176.947 176.094 0.145 0.000 1.040 550 V CA -0.519 61.895 62.300 0.191 0.000 1.008 550 V CB 0.857 32.749 31.823 0.115 0.000 0.990 550 V HN 0.510 nan 8.190 nan 0.000 0.477 551 Q N 5.529 125.369 119.800 0.066 0.000 2.417 551 Q HA 0.273 4.612 4.340 -0.001 0.000 0.241 551 Q C -2.218 173.627 176.000 -0.258 0.000 1.008 551 Q CA -1.977 53.707 55.803 -0.199 0.000 0.901 551 Q CB -0.009 28.710 28.738 -0.031 0.000 1.259 551 Q HN 0.439 nan 8.270 nan 0.000 0.489 552 P HA -0.084 nan 4.420 nan 0.000 0.266 552 P C 0.086 177.336 177.300 -0.083 0.000 1.193 552 P CA 0.511 63.495 63.100 -0.193 0.000 0.770 552 P CB 0.415 32.022 31.700 -0.154 0.000 0.836 553 A N 3.263 126.057 122.820 -0.042 0.000 1.971 553 A HA -0.169 4.151 4.320 -0.001 0.000 0.222 553 A C 0.941 178.514 177.584 -0.017 0.000 1.182 553 A CA 1.884 53.909 52.037 -0.020 0.000 0.649 553 A CB -0.610 18.383 19.000 -0.011 0.000 0.818 553 A HN 0.505 nan 8.150 nan 0.000 0.458 554 M N -0.739 118.849 119.600 -0.021 0.000 2.378 554 M HA 0.300 4.779 4.480 -0.001 0.000 0.289 554 M C -1.204 175.084 176.300 -0.021 0.000 1.136 554 M CA -0.093 55.198 55.300 -0.015 0.000 0.917 554 M CB 2.033 34.627 32.600 -0.009 0.000 1.669 554 M HN 0.232 nan 8.290 nan 0.000 0.461 555 T N -0.786 113.756 114.554 -0.020 0.000 3.150 555 T HA 0.412 4.762 4.350 -0.001 0.000 0.383 555 T C -2.019 172.671 174.700 -0.017 0.000 1.313 555 T CA -1.353 60.734 62.100 -0.021 0.000 1.235 555 T CB 0.713 69.562 68.868 -0.032 0.000 1.088 555 T HN 0.380 nan 8.240 nan 0.000 0.556 556 P HA -0.079 nan 4.420 nan 0.000 0.219 556 P C 0.547 177.839 177.300 -0.012 0.000 1.146 556 P CA 1.009 64.103 63.100 -0.010 0.000 0.808 556 P CB 0.293 31.990 31.700 -0.006 0.000 0.779 557 D N -0.709 119.683 120.400 -0.013 0.000 2.234 557 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 557 D C 0.420 176.705 176.300 -0.025 0.000 0.962 557 D CA 1.265 55.256 54.000 -0.016 0.000 0.855 557 D CB -0.216 40.576 40.800 -0.013 0.000 0.951 557 D HN 0.173 nan 8.370 nan 0.000 0.500 558 D N -1.395 118.986 120.400 -0.031 0.000 2.586 558 D HA 0.155 4.794 4.640 -0.001 0.000 0.254 558 D C -2.055 174.222 176.300 -0.038 0.000 1.248 558 D CA -1.846 52.128 54.000 -0.043 0.000 0.843 558 D CB 1.302 42.063 40.800 -0.064 0.000 1.332 558 D HN -0.232 nan 8.370 nan 0.000 0.523 559 P HA -0.235 nan 4.420 nan 0.000 0.218 559 P C 1.304 178.597 177.300 -0.011 0.000 1.154 559 P CA 1.636 64.726 63.100 -0.017 0.000 0.872 559 P CB 0.100 31.792 31.700 -0.014 0.000 0.790 560 K N -1.277 119.114 120.400 -0.015 0.000 2.280 560 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 560 K C 1.367 177.986 176.600 0.031 0.000 1.047 560 K CA 1.290 57.580 56.287 0.005 0.000 0.942 560 K CB -0.590 31.907 32.500 -0.005 0.000 0.739 560 K HN 0.076 nan 8.250 nan 0.000 0.457 561 M N 1.633 121.220 119.600 -0.022 0.000 2.561 561 M HA 0.121 4.601 4.480 -0.001 0.000 0.238 561 M C 0.572 176.894 176.300 0.038 0.000 1.131 561 M CA 0.046 55.324 55.300 -0.038 0.000 1.046 561 M CB -0.205 32.310 32.600 -0.141 0.000 1.532 561 M HN 0.199 nan 8.290 nan 0.000 0.497 562 G N 0.123 108.942 108.800 0.032 0.000 2.346 562 G HA2 0.367 4.327 3.960 -0.001 0.000 0.275 562 G HA3 0.367 4.327 3.960 -0.001 0.000 0.275 562 G C 1.077 176.002 174.900 0.041 0.000 1.190 562 G CA 0.325 45.437 45.100 0.020 0.000 1.015 562 G HN 0.682 nan 8.290 nan 0.000 0.441 563 G N 1.619 110.437 108.800 0.031 0.000 2.148 563 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 563 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 563 G C 0.420 175.359 174.900 0.066 0.000 0.981 563 G CA 0.532 45.650 45.100 0.030 0.000 0.670 563 G HN 1.039 nan 8.290 nan 0.000 0.528 564 Y N 1.588 121.872 120.300 -0.027 0.000 2.620 564 Y HA 0.358 4.907 4.550 -0.001 0.000 0.330 564 Y C 0.882 176.787 175.900 0.009 0.000 1.186 564 Y CA 0.589 58.680 58.100 -0.016 0.000 1.467 564 Y CB 0.511 38.955 38.460 -0.025 0.000 1.262 564 Y HN 0.314 nan 8.280 nan 0.000 0.550 565 E N 6.652 126.749 120.200 -0.172 0.000 2.026 565 E HA 0.138 4.487 4.350 -0.001 0.000 0.253 565 E C -1.217 175.384 176.600 0.001 0.000 1.056 565 E CA -0.547 55.828 56.400 -0.042 0.000 0.927 565 E CB 0.193 29.848 29.700 -0.076 0.000 1.172 565 E HN 0.424 nan 8.360 nan 0.000 0.445 566 L N 4.465 125.844 121.223 0.258 0.000 2.313 566 L HA 0.290 4.630 4.340 -0.001 0.000 0.282 566 L C -2.518 174.468 176.870 0.194 0.000 1.092 566 L CA -1.839 53.179 54.840 0.296 0.000 0.831 566 L CB 0.368 42.623 42.059 0.328 0.000 1.159 566 L HN 0.116 nan 8.230 nan 0.000 0.442 567 P HA 0.129 nan 4.420 nan 0.000 0.293 567 P C 0.482 177.947 177.300 0.275 0.000 1.313 567 P CA -0.378 62.835 63.100 0.188 0.000 0.787 567 P CB 1.311 33.113 31.700 0.170 0.000 0.910 568 V N 0.726 120.757 119.914 0.194 0.000 3.354 568 V HA 0.223 4.343 4.120 -0.001 0.000 0.258 568 V C 0.618 176.742 176.094 0.050 0.000 1.159 568 V CA 0.602 62.971 62.300 0.114 0.000 1.125 568 V CB -0.420 31.294 31.823 -0.182 0.000 0.774 568 V HN 0.621 nan 8.190 nan 0.000 0.464 569 S N 1.143 116.917 115.700 0.123 0.000 2.582 569 S HA 0.705 5.175 4.470 -0.001 0.000 0.287 569 S C -1.052 173.666 174.600 0.196 0.000 1.146 569 S CA -0.623 57.648 58.200 0.118 0.000 0.941 569 S CB 1.201 64.445 63.200 0.073 0.000 1.115 569 S HN 0.706 nan 8.310 nan 0.000 0.458 570 M N 2.654 122.418 119.600 0.272 0.000 2.413 570 M HA 0.765 5.244 4.480 -0.001 0.000 0.287 570 M C -1.912 174.727 176.300 0.566 0.000 1.186 570 M CA -0.640 54.899 55.300 0.397 0.000 0.927 570 M CB 2.146 35.037 32.600 0.486 0.000 1.715 570 M HN 0.491 nan 8.290 nan 0.000 0.478 571 D N 1.101 121.843 120.400 0.569 0.000 2.643 571 D HA 0.692 5.332 4.640 -0.001 0.000 0.283 571 D C -1.946 174.639 176.300 0.475 0.000 1.242 571 D CA -0.387 54.021 54.000 0.680 0.000 0.863 571 D CB 3.194 44.417 40.800 0.704 0.000 1.382 571 D HN 0.856 nan 8.370 nan 0.000 0.444 572 I N 1.120 121.936 120.570 0.410 0.000 2.569 572 I HA 0.583 4.752 4.170 -0.001 0.000 0.296 572 I C -1.561 174.589 176.117 0.054 0.000 1.028 572 I CA -0.896 60.459 61.300 0.092 0.000 1.082 572 I CB 1.497 39.403 38.000 -0.156 0.000 1.264 572 I HN 0.259 nan 8.210 nan 0.000 0.429 573 F N 6.847 126.622 119.950 -0.292 0.000 2.518 573 F HA 0.519 5.046 4.527 -0.001 0.000 0.323 573 F C -0.305 175.433 175.800 -0.104 0.000 1.129 573 F CA -0.754 57.008 58.000 -0.397 0.000 0.920 573 F CB 1.226 39.545 39.000 -1.135 0.000 1.160 573 F HN 0.393 nan 8.300 nan 0.000 0.440 574 R N 3.966 124.250 120.500 -0.360 0.000 2.272 574 R HA 0.277 4.616 4.340 -0.001 0.000 0.334 574 R C 1.418 177.709 176.300 -0.015 0.000 1.117 574 R CA 0.613 56.645 56.100 -0.113 0.000 0.966 574 R CB 0.527 30.853 30.300 0.045 0.000 1.049 574 R HN 0.996 nan 8.270 nan 0.000 0.477 575 G N 4.867 113.796 108.800 0.216 0.000 2.596 575 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.223 575 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.223 575 G C 1.293 176.400 174.900 0.344 0.000 1.120 575 G CA 1.229 46.639 45.100 0.516 0.000 0.752 575 G HN 0.772 nan 8.290 nan 0.000 0.596 576 R N -0.739 119.793 120.500 0.053 0.000 2.193 576 R HA -0.069 4.270 4.340 -0.001 0.000 0.229 576 R C 1.053 177.264 176.300 -0.149 0.000 1.110 576 R CA 1.232 57.285 56.100 -0.078 0.000 0.988 576 R CB -0.513 29.694 30.300 -0.156 0.000 0.871 576 R HN 0.437 nan 8.270 nan 0.000 0.458 577 Y N 0.945 121.337 120.300 0.153 0.000 2.645 577 Y HA 0.312 4.861 4.550 -0.001 0.000 0.307 577 Y C 2.058 177.980 175.900 0.036 0.000 1.151 577 Y CA -0.833 57.316 58.100 0.081 0.000 1.291 577 Y CB -0.167 38.398 38.460 0.176 0.000 1.135 577 Y HN 0.022 nan 8.280 nan 0.000 0.523 578 R N 0.781 121.462 120.500 0.302 0.000 2.070 578 R HA -0.178 4.162 4.340 -0.001 0.000 0.233 578 R C 1.701 177.993 176.300 -0.014 0.000 1.137 578 R CA 1.836 58.077 56.100 0.235 0.000 0.945 578 R CB 0.176 30.512 30.300 0.059 0.000 0.845 578 R HN 0.252 nan 8.270 nan 0.000 0.430 579 K N -0.832 119.550 120.400 -0.030 0.000 2.044 579 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 579 K C 0.041 176.605 176.600 -0.059 0.000 1.049 579 K CA 0.940 57.192 56.287 -0.057 0.000 0.945 579 K CB 0.229 32.705 32.500 -0.040 0.000 0.724 579 K HN 0.058 nan 8.250 nan 0.000 0.440 580 D N -1.870 118.518 120.400 -0.020 0.000 2.934 580 D HA 0.132 4.771 4.640 -0.001 0.000 0.230 580 D C -0.237 176.134 176.300 0.118 0.000 1.204 580 D CA -0.515 53.498 54.000 0.022 0.000 0.873 580 D CB 1.097 41.948 40.800 0.085 0.000 1.645 580 D HN -0.194 nan 8.370 nan 0.000 0.502 581 F N 1.590 121.680 119.950 0.233 0.000 2.367 581 F HA 0.127 4.654 4.527 -0.001 0.000 0.298 581 F C 2.281 178.085 175.800 0.007 0.000 1.094 581 F CA 0.837 58.917 58.000 0.133 0.000 1.409 581 F CB -0.172 38.817 39.000 -0.018 0.000 1.064 581 F HN 0.492 nan 8.300 nan 0.000 0.528 582 A N -0.866 122.099 122.820 0.240 0.000 1.984 582 A HA 0.038 4.358 4.320 -0.001 0.000 0.214 582 A C 1.047 178.741 177.584 0.183 0.000 1.173 582 A CA 0.561 52.675 52.037 0.128 0.000 0.673 582 A CB -0.090 18.959 19.000 0.081 0.000 0.830 582 A HN 0.053 nan 8.150 nan 0.000 0.453 583 K N 1.542 122.070 120.400 0.213 0.000 2.530 583 K HA 0.302 4.622 4.320 -0.001 0.000 0.230 583 K C -3.026 173.707 176.600 0.222 0.000 1.002 583 K CA -1.929 54.472 56.287 0.190 0.000 1.014 583 K CB 1.572 34.141 32.500 0.114 0.000 1.286 583 K HN 0.205 nan 8.250 nan 0.000 0.480 584 P HA 0.077 nan 4.420 nan 0.000 0.268 584 P C -0.655 176.720 177.300 0.126 0.000 1.205 584 P CA 0.161 63.373 63.100 0.187 0.000 0.771 584 P CB 1.028 32.837 31.700 0.181 0.000 0.858 585 E N 0.544 120.708 120.200 -0.060 0.000 2.340 585 E HA 0.558 4.908 4.350 -0.001 0.000 0.273 585 E C -0.788 175.406 176.600 -0.676 0.000 0.891 585 E CA -1.119 55.056 56.400 -0.376 0.000 0.757 585 E CB 2.273 31.858 29.700 -0.192 0.000 1.231 585 E HN 0.483 nan 8.360 nan 0.000 0.439 586 A N 3.126 125.265 122.820 -1.135 0.000 2.425 586 A HA 0.344 4.664 4.320 -0.001 0.000 0.242 586 A C -0.311 177.106 177.584 -0.279 0.000 1.077 586 A CA -0.046 51.503 52.037 -0.813 0.000 0.781 586 A CB 0.176 18.762 19.000 -0.690 0.000 1.020 586 A HN 0.543 nan 8.150 nan 0.000 0.494 587 L N 1.060 122.228 121.223 -0.092 0.000 2.379 587 L HA 0.320 4.659 4.340 -0.001 0.000 0.269 587 L C 0.577 177.452 176.870 0.008 0.000 1.084 587 L CA -0.401 54.445 54.840 0.010 0.000 0.802 587 L CB 0.996 43.134 42.059 0.133 0.000 1.175 587 L HN 0.778 nan 8.230 nan 0.000 0.448 588 Q N 2.618 122.429 119.800 0.018 0.000 2.295 588 Q HA 0.220 4.559 4.340 -0.001 0.000 0.259 588 Q C -2.248 173.780 176.000 0.047 0.000 0.976 588 Q CA -1.634 54.179 55.803 0.016 0.000 0.923 588 Q CB 1.043 29.785 28.738 0.006 0.000 1.185 588 Q HN 0.257 nan 8.270 nan 0.000 0.410 589 P HA -0.079 nan 4.420 nan 0.000 0.267 589 P C -0.892 176.439 177.300 0.051 0.000 1.205 589 P CA 0.355 63.486 63.100 0.052 0.000 0.765 589 P CB 0.540 32.263 31.700 0.038 0.000 0.828 590 D N -0.554 119.887 120.400 0.067 0.000 3.076 590 D HA -0.191 4.449 4.640 -0.001 0.000 0.218 590 D C -0.029 176.305 176.300 0.056 0.000 1.156 590 D CA 1.356 55.393 54.000 0.062 0.000 0.921 590 D CB -1.340 39.487 40.800 0.044 0.000 1.113 590 D HN 0.514 nan 8.370 nan 0.000 0.418 591 A N 0.490 123.348 122.820 0.063 0.000 2.288 591 A HA 0.538 4.858 4.320 -0.001 0.000 0.320 591 A C 0.502 178.125 177.584 0.064 0.000 1.217 591 A CA -0.249 51.815 52.037 0.044 0.000 0.840 591 A CB 0.937 19.953 19.000 0.028 0.000 1.179 591 A HN -0.016 nan 8.150 nan 0.000 0.504 592 T N 3.970 118.547 114.554 0.039 0.000 2.751 592 T HA 0.387 4.737 4.350 -0.001 0.000 0.290 592 T C 0.013 174.757 174.700 0.074 0.000 0.919 592 T CA 0.605 62.741 62.100 0.060 0.000 1.136 592 T CB -0.698 68.159 68.868 -0.019 0.000 0.875 592 T HN 0.413 nan 8.240 nan 0.000 0.532 593 L N 2.712 123.982 121.223 0.079 0.000 2.331 593 L HA 0.430 4.770 4.340 -0.001 0.000 0.275 593 L C 0.621 177.396 176.870 -0.158 0.000 1.022 593 L CA -1.060 53.743 54.840 -0.061 0.000 0.812 593 L CB 1.329 43.275 42.059 -0.188 0.000 1.257 593 L HN 0.634 nan 8.230 nan 0.000 0.435 594 H N 1.765 120.596 119.070 -0.398 0.000 2.723 594 H HA 0.286 4.841 4.556 -0.001 0.000 0.294 594 H C -1.475 173.454 175.328 -0.664 0.000 1.079 594 H CA -0.528 55.154 56.048 -0.610 0.000 1.411 594 H CB 0.503 29.971 29.762 -0.489 0.000 1.439 594 H HN 0.417 nan 8.280 nan 0.000 0.474 595 Y N 3.415 123.475 120.300 -0.400 0.000 2.335 595 Y HA 0.176 4.725 4.550 -0.001 0.000 0.338 595 Y C -0.304 175.320 175.900 -0.461 0.000 0.977 595 Y CA -0.720 57.120 58.100 -0.433 0.000 1.114 595 Y CB 1.265 39.517 38.460 -0.347 0.000 1.182 595 Y HN 0.682 nan 8.280 nan 0.000 0.463 596 H N 4.750 123.561 119.070 -0.431 0.000 2.970 596 H HA 0.524 5.079 4.556 -0.001 0.000 0.315 596 H C -1.641 173.599 175.328 -0.148 0.000 0.992 596 H CA -1.102 54.727 56.048 -0.365 0.000 1.363 596 H CB 0.428 29.936 29.762 -0.423 0.000 1.532 596 H HN 0.487 nan 8.280 nan 0.000 0.514 597 F N 1.137 120.811 119.950 -0.460 0.000 2.619 597 F HA 0.513 5.039 4.527 -0.001 0.000 0.308 597 F C -0.722 175.013 175.800 -0.108 0.000 1.097 597 F CA -1.159 56.678 58.000 -0.272 0.000 0.953 597 F CB 0.745 39.416 39.000 -0.549 0.000 1.287 597 F HN 0.357 nan 8.300 nan 0.000 0.446 598 T N 1.297 116.027 114.554 0.293 0.000 2.897 598 T HA 0.705 5.054 4.350 -0.001 0.000 0.294 598 T C -0.384 174.548 174.700 0.387 0.000 1.004 598 T CA -0.539 61.695 62.100 0.223 0.000 1.106 598 T CB 1.046 70.059 68.868 0.242 0.000 0.949 598 T HN 0.729 nan 8.240 nan 0.000 0.520 599 L N 2.352 123.692 121.223 0.195 0.000 2.313 599 L HA 0.547 4.887 4.340 -0.001 0.000 0.268 599 L C -2.278 174.696 176.870 0.172 0.000 1.010 599 L CA -3.149 51.840 54.840 0.248 0.000 0.814 599 L CB 1.348 43.491 42.059 0.141 0.000 1.304 599 L HN 0.417 nan 8.230 nan 0.000 0.441 600 P HA -0.009 nan 4.420 nan 0.000 0.265 600 P C -0.677 176.633 177.300 0.018 0.000 1.187 600 P CA -0.082 63.071 63.100 0.088 0.000 0.766 600 P CB 0.431 32.183 31.700 0.086 0.000 0.820 601 A N 2.989 125.801 122.820 -0.013 0.000 2.507 601 A HA 0.394 4.713 4.320 -0.001 0.000 0.235 601 A C 0.302 177.853 177.584 -0.055 0.000 1.070 601 A CA 0.192 52.234 52.037 0.008 0.000 0.768 601 A CB -0.349 18.700 19.000 0.082 0.000 1.011 601 A HN 0.479 nan 8.150 nan 0.000 0.502 602 V N -0.817 119.099 119.914 0.003 0.000 3.040 602 V HA 0.862 4.981 4.120 -0.001 0.000 0.312 602 V C -0.570 175.529 176.094 0.009 0.000 1.115 602 V CA -0.798 61.469 62.300 -0.054 0.000 0.998 602 V CB 2.241 34.054 31.823 -0.017 0.000 1.042 602 V HN 0.895 nan 8.190 nan 0.000 0.433 603 N N 0.633 119.299 118.700 -0.057 0.000 2.732 603 N HA 0.352 5.091 4.740 -0.001 0.000 0.230 603 N C -1.220 174.261 175.510 -0.049 0.000 1.487 603 N CA -0.170 52.867 53.050 -0.022 0.000 0.765 603 N CB 0.263 38.701 38.487 -0.082 0.000 1.384 603 N HN 1.108 nan 8.380 nan 0.000 0.530 604 H N -0.774 118.194 119.070 -0.169 0.000 2.797 604 H HA 0.791 5.347 4.556 -0.001 0.000 0.362 604 H C -1.161 174.013 175.328 -0.257 0.000 1.183 604 H CA -0.694 55.193 56.048 -0.269 0.000 1.197 604 H CB 1.681 31.193 29.762 -0.416 0.000 1.835 604 H HN -0.073 nan 8.280 nan 0.000 0.567 605 V N 3.425 122.798 119.914 -0.902 0.000 2.524 605 V HA 0.197 4.316 4.120 -0.001 0.000 0.297 605 V C -1.004 174.668 176.094 -0.703 0.000 1.035 605 V CA -0.622 61.358 62.300 -0.533 0.000 0.867 605 V CB 1.000 32.610 31.823 -0.355 0.000 1.004 605 V HN 0.606 nan 8.190 nan 0.000 0.426 606 F N 4.194 124.040 119.950 -0.173 0.000 2.462 606 F HA 0.588 5.115 4.527 -0.001 0.000 0.354 606 F C 1.159 176.848 175.800 -0.185 0.000 1.192 606 F CA -0.064 57.872 58.000 -0.106 0.000 1.173 606 F CB 0.524 39.578 39.000 0.090 0.000 1.402 606 F HN 0.602 nan 8.300 nan 0.000 0.595 607 A N 3.891 126.509 122.820 -0.336 0.000 2.387 607 A HA 0.194 4.514 4.320 -0.001 0.000 0.251 607 A C 0.611 178.234 177.584 0.065 0.000 1.113 607 A CA -0.571 51.347 52.037 -0.198 0.000 0.794 607 A CB 0.286 19.115 19.000 -0.284 0.000 1.069 607 A HN 0.640 nan 8.150 nan 0.000 0.506 608 K N -0.506 119.959 120.400 0.109 0.000 2.412 608 K HA 0.343 4.662 4.320 -0.001 0.000 0.281 608 K C 1.115 177.853 176.600 0.230 0.000 1.027 608 K CA 1.142 57.516 56.287 0.146 0.000 0.989 608 K CB 0.235 32.790 32.500 0.092 0.000 0.935 608 K HN 1.335 nan 8.250 nan 0.000 0.475 609 G N 1.910 110.822 108.800 0.186 0.000 2.217 609 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 609 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 609 G C 0.211 175.191 174.900 0.133 0.000 0.990 609 G CA -0.250 44.932 45.100 0.137 0.000 0.627 609 G HN 0.742 nan 8.290 nan 0.000 0.522 610 H N -0.007 119.127 119.070 0.106 0.000 2.437 610 H HA 0.692 5.247 4.556 -0.001 0.000 0.338 610 H C 0.407 175.812 175.328 0.128 0.000 1.495 610 H CA -0.082 56.054 56.048 0.146 0.000 1.453 610 H CB 0.804 30.702 29.762 0.227 0.000 1.707 610 H HN 0.168 nan 8.280 nan 0.000 0.655 611 R N 0.520 121.189 120.500 0.281 0.000 2.584 611 R HA 0.328 4.667 4.340 -0.001 0.000 0.276 611 R C -1.021 175.341 176.300 0.103 0.000 1.046 611 R CA -0.639 55.542 56.100 0.135 0.000 0.906 611 R CB 1.923 32.272 30.300 0.081 0.000 1.215 611 R HN 0.445 nan 8.270 nan 0.000 0.449 612 I N 3.739 124.247 120.570 -0.103 0.000 2.365 612 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 612 I C 0.218 176.263 176.117 -0.120 0.000 1.004 612 I CA -0.181 60.939 61.300 -0.300 0.000 1.311 612 I CB 1.374 38.961 38.000 -0.688 0.000 1.401 612 I HN 0.432 nan 8.210 nan 0.000 0.491 613 M N 6.760 126.344 119.600 -0.027 0.000 2.457 613 M HA 0.626 5.106 4.480 -0.001 0.000 0.300 613 M C -2.005 174.318 176.300 0.038 0.000 1.141 613 M CA -0.628 54.683 55.300 0.019 0.000 0.901 613 M CB 2.392 35.023 32.600 0.053 0.000 1.687 613 M HN 0.314 nan 8.290 nan 0.000 0.449 614 V N 3.901 123.854 119.914 0.065 0.000 2.444 614 V HA 0.452 4.571 4.120 -0.001 0.000 0.294 614 V C -0.879 175.299 176.094 0.140 0.000 1.022 614 V CA -0.519 61.830 62.300 0.081 0.000 0.850 614 V CB 1.837 33.678 31.823 0.030 0.000 0.992 614 V HN 0.877 nan 8.190 nan 0.000 0.426 615 Q N 3.876 123.736 119.800 0.099 0.000 2.333 615 Q HA 0.720 5.059 4.340 -0.001 0.000 0.267 615 Q C -1.389 174.640 176.000 0.049 0.000 1.012 615 Q CA -0.517 55.328 55.803 0.070 0.000 0.824 615 Q CB 2.729 31.491 28.738 0.041 0.000 1.290 615 Q HN 0.675 nan 8.270 nan 0.000 0.449 616 I N 3.198 123.783 120.570 0.025 0.000 2.466 616 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 616 I C -0.438 175.589 176.117 -0.150 0.000 1.026 616 I CA -0.443 60.872 61.300 0.026 0.000 1.078 616 I CB 1.718 39.818 38.000 0.167 0.000 1.249 616 I HN 0.596 nan 8.210 nan 0.000 0.429 617 Q N 3.075 122.834 119.800 -0.069 0.000 2.687 617 Q HA 0.574 4.913 4.340 -0.001 0.000 0.305 617 Q C -1.085 174.977 176.000 0.104 0.000 1.006 617 Q CA -0.893 54.859 55.803 -0.084 0.000 0.763 617 Q CB 1.989 30.649 28.738 -0.130 0.000 1.506 617 Q HN 0.407 nan 8.270 nan 0.000 0.459 618 S N -0.066 115.708 115.700 0.124 0.000 2.730 618 S HA 0.295 4.764 4.470 -0.001 0.000 0.244 618 S C -0.773 173.805 174.600 -0.037 0.000 1.022 618 S CA -0.039 58.139 58.200 -0.037 0.000 1.014 618 S CB 0.451 63.575 63.200 -0.126 0.000 0.963 618 S HN 0.558 nan 8.310 nan 0.000 0.540 619 S N 0.259 115.977 115.700 0.029 0.000 2.537 619 S HA 0.614 5.084 4.470 -0.001 0.000 0.270 619 S C -1.905 172.866 174.600 0.284 0.000 1.142 619 S CA -0.693 57.592 58.200 0.142 0.000 0.870 619 S CB 1.318 64.606 63.200 0.147 0.000 1.112 619 S HN 0.310 nan 8.310 nan 0.000 0.466 620 W N 2.321 123.759 121.300 0.230 0.000 1.608 620 W HA 0.486 5.146 4.660 -0.001 0.000 0.308 620 W C -1.685 174.986 176.519 0.253 0.000 0.925 620 W CA -1.857 55.652 57.345 0.273 0.000 1.614 620 W CB 0.411 30.049 29.460 0.297 0.000 1.796 620 W HN 0.641 nan 8.180 nan 0.000 0.407 621 F N 4.332 124.459 119.950 0.296 0.000 2.375 621 F HA 0.448 4.974 4.527 -0.001 0.000 0.333 621 F C -1.106 174.837 175.800 0.239 0.000 1.104 621 F CA -2.281 55.789 58.000 0.117 0.000 1.149 621 F CB 1.212 40.219 39.000 0.012 0.000 1.190 621 F HN -0.067 nan 8.300 nan 0.000 0.533 622 P HA 0.032 nan 4.420 nan 0.000 0.263 622 P C 1.199 177.931 177.300 -0.947 0.000 1.448 622 P CA 0.215 62.538 63.100 -1.295 0.000 0.983 622 P CB 0.263 31.235 31.700 -1.214 0.000 1.481 623 L N -0.235 120.411 121.223 -0.962 0.000 2.017 623 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 623 L C 0.240 176.498 176.870 -1.020 0.000 1.073 623 L CA 1.748 55.885 54.840 -1.171 0.000 0.745 623 L CB -0.998 39.866 42.059 -1.992 0.000 0.894 623 L HN -0.128 nan 8.230 nan 0.000 0.432 624 Y N 0.604 120.649 120.300 -0.426 0.000 2.377 624 Y HA 0.329 4.879 4.550 -0.001 0.000 0.339 624 Y C -0.045 175.849 175.900 -0.010 0.000 1.011 624 Y CA -1.954 56.025 58.100 -0.200 0.000 1.093 624 Y CB 0.582 39.041 38.460 -0.002 0.000 1.201 624 Y HN 0.183 nan 8.280 nan 0.000 0.455 625 D N 2.202 122.730 120.400 0.213 0.000 2.414 625 D HA 0.052 4.691 4.640 -0.001 0.000 0.242 625 D C -0.362 176.153 176.300 0.359 0.000 1.129 625 D CA -0.406 53.804 54.000 0.350 0.000 0.885 625 D CB 0.728 41.771 40.800 0.405 0.000 1.198 625 D HN 0.480 nan 8.370 nan 0.000 0.437 626 R N 1.330 122.063 120.500 0.388 0.000 2.537 626 R HA 0.085 4.425 4.340 -0.001 0.000 0.280 626 R C 0.651 177.089 176.300 0.231 0.000 1.058 626 R CA -0.366 55.885 56.100 0.251 0.000 1.057 626 R CB 0.240 30.615 30.300 0.126 0.000 0.973 626 R HN 0.453 nan 8.270 nan 0.000 0.438 627 N N 3.620 122.386 118.700 0.110 0.000 2.422 627 N HA 0.071 4.811 4.740 -0.001 0.000 0.264 627 N C -1.911 173.593 175.510 -0.011 0.000 1.063 627 N CA -1.847 51.209 53.050 0.010 0.000 0.959 627 N CB 1.429 39.879 38.487 -0.062 0.000 1.087 627 N HN 0.260 nan 8.380 nan 0.000 0.483 628 P HA -0.101 nan 4.420 nan 0.000 0.223 628 P C -0.152 177.064 177.300 -0.140 0.000 1.144 628 P CA 0.990 63.875 63.100 -0.358 0.000 0.783 628 P CB 0.211 31.561 31.700 -0.584 0.000 0.771 629 Q N -3.434 116.311 119.800 -0.092 0.000 2.465 629 Q HA -0.209 4.130 4.340 -0.001 0.000 0.248 629 Q C 0.052 176.036 176.000 -0.026 0.000 0.819 629 Q CA 0.989 56.759 55.803 -0.055 0.000 1.219 629 Q CB -1.387 27.327 28.738 -0.041 0.000 1.472 629 Q HN 0.262 nan 8.270 nan 0.000 0.630 630 K N 0.031 120.404 120.400 -0.044 0.000 2.513 630 K HA 0.373 4.693 4.320 -0.001 0.000 0.251 630 K C -1.363 175.244 176.600 0.012 0.000 0.939 630 K CA -0.798 55.487 56.287 -0.004 0.000 0.793 630 K CB 0.897 33.373 32.500 -0.040 0.000 1.241 630 K HN 0.005 nan 8.250 nan 0.000 0.431 631 F N 5.618 125.531 119.950 -0.061 0.000 2.494 631 F HA 0.164 4.690 4.527 -0.001 0.000 0.369 631 F C -0.317 175.447 175.800 -0.061 0.000 1.098 631 F CA 0.053 58.015 58.000 -0.063 0.000 1.154 631 F CB 0.373 39.347 39.000 -0.044 0.000 1.103 631 F HN 0.179 nan 8.300 nan 0.000 0.549 632 V N 5.029 124.562 119.914 -0.635 0.000 2.715 632 V HA 0.497 4.616 4.120 -0.001 0.000 0.310 632 V C -2.130 173.536 176.094 -0.714 0.000 1.054 632 V CA -1.990 60.018 62.300 -0.488 0.000 0.928 632 V CB 1.489 33.138 31.823 -0.290 0.000 1.007 632 V HN 0.500 nan 8.190 nan 0.000 0.437 633 P HA -0.076 nan 4.420 nan 0.000 0.216 633 P C 0.191 177.344 177.300 -0.245 0.000 1.150 633 P CA 1.441 64.357 63.100 -0.307 0.000 0.843 633 P CB 0.139 31.761 31.700 -0.130 0.000 0.787 634 N N -1.245 117.336 118.700 -0.197 0.000 2.430 634 N HA 0.193 4.932 4.740 -0.001 0.000 0.290 634 N C 0.511 175.950 175.510 -0.119 0.000 1.063 634 N CA -0.426 52.549 53.050 -0.124 0.000 0.883 634 N CB 1.068 39.509 38.487 -0.076 0.000 1.465 634 N HN -0.204 nan 8.380 nan 0.000 0.493 635 I N 2.056 122.527 120.570 -0.164 0.000 2.614 635 I HA -0.154 4.015 4.170 -0.001 0.000 0.258 635 I C 1.181 177.280 176.117 -0.031 0.000 1.189 635 I CA 0.727 61.935 61.300 -0.154 0.000 1.462 635 I CB -0.104 37.787 38.000 -0.183 0.000 1.092 635 I HN 0.422 nan 8.210 nan 0.000 0.442 636 F N 1.179 121.181 119.950 0.087 0.000 2.186 636 F HA -0.188 4.339 4.527 -0.001 0.000 0.299 636 F C 1.536 177.468 175.800 0.219 0.000 1.090 636 F CA 1.173 59.282 58.000 0.182 0.000 1.307 636 F CB -0.368 38.702 39.000 0.117 0.000 1.019 636 F HN 0.113 nan 8.300 nan 0.000 0.489 637 D N 0.306 120.889 120.400 0.304 0.000 2.587 637 D HA 0.251 4.890 4.640 -0.001 0.000 0.233 637 D C 0.406 176.793 176.300 0.145 0.000 1.213 637 D CA 0.090 54.236 54.000 0.243 0.000 0.827 637 D CB -0.260 40.664 40.800 0.207 0.000 1.006 637 D HN 0.025 nan 8.370 nan 0.000 0.490 638 A N 1.087 123.986 122.820 0.131 0.000 2.488 638 A HA 0.149 4.468 4.320 -0.001 0.000 0.249 638 A C 0.786 178.460 177.584 0.149 0.000 1.083 638 A CA -0.045 52.010 52.037 0.030 0.000 0.768 638 A CB 0.783 19.694 19.000 -0.148 0.000 1.017 638 A HN -0.044 nan 8.150 nan 0.000 0.496 639 K N 2.772 123.225 120.400 0.090 0.000 2.098 639 K HA 0.257 4.576 4.320 -0.001 0.000 0.257 639 K C -1.899 174.848 176.600 0.246 0.000 0.999 639 K CA -1.690 54.685 56.287 0.146 0.000 0.924 639 K CB 0.621 33.168 32.500 0.079 0.000 1.028 639 K HN 0.304 nan 8.250 nan 0.000 0.466 640 P HA -0.203 nan 4.420 nan 0.000 0.216 640 P C 0.823 178.262 177.300 0.233 0.000 1.150 640 P CA 1.380 64.622 63.100 0.236 0.000 0.843 640 P CB 0.141 31.907 31.700 0.110 0.000 0.787 641 A N -0.775 122.129 122.820 0.140 0.000 2.167 641 A HA -0.121 4.198 4.320 -0.001 0.000 0.214 641 A C 1.774 179.402 177.584 0.073 0.000 1.151 641 A CA 1.262 53.356 52.037 0.096 0.000 0.735 641 A CB -0.926 18.110 19.000 0.059 0.000 0.802 641 A HN 0.074 nan 8.150 nan 0.000 0.467 642 D N -1.027 119.397 120.400 0.041 0.000 2.224 642 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 642 D C -0.302 175.911 176.300 -0.145 0.000 0.965 642 D CA 0.648 54.591 54.000 -0.094 0.000 0.852 642 D CB -0.242 40.427 40.800 -0.219 0.000 0.947 642 D HN 0.544 nan 8.370 nan 0.000 0.494 643 Y N 1.573 121.874 120.300 0.002 0.000 2.697 643 Y HA 0.112 4.661 4.550 -0.001 0.000 0.349 643 Y C 0.787 176.684 175.900 -0.006 0.000 1.120 643 Y CA 0.026 58.121 58.100 -0.009 0.000 1.468 643 Y CB -0.003 38.445 38.460 -0.020 0.000 1.182 643 Y HN -0.292 nan 8.280 nan 0.000 0.525 644 T N 1.723 116.327 114.554 0.083 0.000 2.855 644 T HA 0.525 4.875 4.350 -0.001 0.000 0.281 644 T C -0.275 174.457 174.700 0.053 0.000 1.007 644 T CA -0.993 61.142 62.100 0.059 0.000 1.009 644 T CB 1.593 70.478 68.868 0.028 0.000 0.983 644 T HN 0.197 nan 8.240 nan 0.000 0.455 645 V N 1.981 121.926 119.914 0.051 0.000 2.555 645 V HA 0.602 4.722 4.120 -0.001 0.000 0.286 645 V C 0.484 176.595 176.094 0.027 0.000 1.044 645 V CA -0.339 61.989 62.300 0.046 0.000 1.026 645 V CB 0.300 32.155 31.823 0.053 0.000 0.981 645 V HN 1.193 nan 8.190 nan 0.000 0.480 646 A N 3.689 126.515 122.820 0.011 0.000 2.454 646 A HA 0.794 5.114 4.320 -0.001 0.000 0.302 646 A C -0.231 177.336 177.584 -0.029 0.000 1.079 646 A CA -0.595 51.438 52.037 -0.007 0.000 0.731 646 A CB 1.805 20.791 19.000 -0.022 0.000 1.299 646 A HN 0.645 nan 8.150 nan 0.000 0.413 647 T N 3.006 117.547 114.554 -0.022 0.000 2.743 647 T HA 0.444 4.794 4.350 -0.001 0.000 0.292 647 T C -0.529 174.130 174.700 -0.068 0.000 0.972 647 T CA -0.299 61.776 62.100 -0.041 0.000 0.967 647 T CB 0.601 69.471 68.868 0.002 0.000 0.926 647 T HN 0.572 nan 8.240 nan 0.000 0.459 648 Q N 2.045 121.712 119.800 -0.222 0.000 2.256 648 Q HA 0.583 4.922 4.340 -0.001 0.000 0.257 648 Q C -0.719 175.212 176.000 -0.116 0.000 0.936 648 Q CA -0.641 55.040 55.803 -0.204 0.000 0.903 648 Q CB 1.937 30.316 28.738 -0.600 0.000 1.263 648 Q HN 0.508 nan 8.270 nan 0.000 0.440 649 S N 2.371 118.119 115.700 0.079 0.000 2.561 649 S HA 0.521 4.990 4.470 -0.001 0.000 0.303 649 S C -0.257 174.434 174.600 0.151 0.000 1.110 649 S CA -0.699 57.575 58.200 0.123 0.000 1.034 649 S CB 0.923 64.188 63.200 0.108 0.000 1.010 649 S HN 0.386 nan 8.310 nan 0.000 0.482 650 I N 3.286 123.983 120.570 0.212 0.000 2.307 650 I HA 0.269 4.438 4.170 -0.001 0.000 0.289 650 I C 0.335 176.555 176.117 0.170 0.000 1.021 650 I CA -0.374 61.040 61.300 0.191 0.000 1.224 650 I CB 0.270 38.434 38.000 0.274 0.000 1.376 650 I HN 0.725 nan 8.210 nan 0.000 0.470 651 H N 6.181 125.280 119.070 0.047 0.000 2.562 651 H HA 0.414 4.969 4.556 -0.001 0.000 0.352 651 H C -0.496 174.814 175.328 -0.031 0.000 1.125 651 H CA 0.321 56.338 56.048 -0.053 0.000 1.379 651 H CB 0.618 30.335 29.762 -0.075 0.000 1.464 651 H HN 0.701 nan 8.280 nan 0.000 0.563 652 H N 1.406 120.312 119.070 -0.274 0.000 2.894 652 H HA 0.576 5.131 4.556 -0.001 0.000 0.367 652 H C 0.051 175.258 175.328 -0.201 0.000 1.144 652 H CA -0.722 55.220 56.048 -0.176 0.000 1.180 652 H CB 1.075 30.716 29.762 -0.202 0.000 1.758 652 H HN 1.005 nan 8.280 nan 0.000 0.541 653 G N 0.236 109.009 108.800 -0.046 0.000 2.795 653 G HA2 0.325 4.285 3.960 -0.001 0.000 0.664 653 G HA3 0.325 4.285 3.960 -0.001 0.000 0.664 653 G C 0.539 175.405 174.900 -0.057 0.000 1.381 653 G CA 0.466 45.498 45.100 -0.113 0.000 0.853 653 G HN 2.234 nan 8.290 nan 0.000 0.545 654 G N -0.260 108.545 108.800 0.010 0.000 2.566 654 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.280 654 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.280 654 G C 1.042 175.911 174.900 -0.052 0.000 1.225 654 G CA 1.227 46.330 45.100 0.005 0.000 0.966 654 G HN 1.552 nan 8.290 nan 0.000 0.560 655 K N 0.947 121.256 120.400 -0.152 0.000 2.296 655 K HA 0.124 4.443 4.320 -0.001 0.000 0.200 655 K C 1.221 177.500 176.600 -0.534 0.000 1.048 655 K CA 1.400 57.539 56.287 -0.245 0.000 0.966 655 K CB 0.077 32.444 32.500 -0.221 0.000 0.754 655 K HN 0.523 nan 8.250 nan 0.000 0.466 656 E N 0.618 120.417 120.200 -0.667 0.000 3.012 656 E HA 0.209 4.558 4.350 -0.001 0.000 0.228 656 E C -1.278 174.909 176.600 -0.690 0.000 1.184 656 E CA -0.432 55.150 56.400 -1.362 0.000 1.407 656 E CB 1.254 30.278 29.700 -1.126 0.000 1.438 656 E HN 0.143 nan 8.360 nan 0.000 0.435 657 A N 1.502 124.081 122.820 -0.401 0.000 2.437 657 A HA 0.182 4.501 4.320 -0.001 0.000 0.303 657 A C 0.410 178.139 177.584 0.242 0.000 1.324 657 A CA -0.260 51.756 52.037 -0.035 0.000 0.983 657 A CB 0.007 18.932 19.000 -0.125 0.000 1.142 657 A HN 0.154 nan 8.150 nan 0.000 0.541 658 T N 2.719 117.424 114.554 0.252 0.000 2.870 658 T HA 0.452 4.801 4.350 -0.001 0.000 0.300 658 T C 0.688 175.429 174.700 0.069 0.000 0.989 658 T CA 0.811 63.049 62.100 0.230 0.000 1.139 658 T CB 0.286 69.224 68.868 0.117 0.000 0.920 658 T HN 1.132 nan 8.240 nan 0.000 0.537 659 S N 2.515 118.213 115.700 -0.004 0.000 2.688 659 S HA 0.710 5.180 4.470 -0.001 0.000 0.275 659 S C -1.649 172.844 174.600 -0.178 0.000 1.175 659 S CA -1.027 57.084 58.200 -0.149 0.000 0.818 659 S CB 1.260 64.273 63.200 -0.311 0.000 1.157 659 S HN 0.360 nan 8.310 nan 0.000 0.482 660 I N 2.054 122.497 120.570 -0.212 0.000 2.382 660 I HA 0.341 4.510 4.170 -0.001 0.000 0.285 660 I C -0.630 175.390 176.117 -0.162 0.000 1.007 660 I CA -0.882 60.309 61.300 -0.182 0.000 1.142 660 I CB 1.106 39.016 38.000 -0.150 0.000 1.289 660 I HN 0.672 nan 8.210 nan 0.000 0.453 661 L N 6.877 128.010 121.223 -0.150 0.000 2.536 661 L HA 0.206 4.545 4.340 -0.001 0.000 0.282 661 L C 0.265 177.094 176.870 -0.067 0.000 1.174 661 L CA 0.010 54.786 54.840 -0.105 0.000 0.989 661 L CB -0.259 41.746 42.059 -0.089 0.000 1.311 661 L HN 0.333 nan 8.230 nan 0.000 0.455 662 L N 6.080 127.291 121.223 -0.019 0.000 2.349 662 L HA 0.271 4.611 4.340 -0.001 0.000 0.275 662 L C -1.669 175.211 176.870 0.018 0.000 1.115 662 L CA -1.637 53.223 54.840 0.034 0.000 0.820 662 L CB 1.119 43.254 42.059 0.126 0.000 1.135 662 L HN 0.327 nan 8.230 nan 0.000 0.445 663 P HA 0.092 nan 4.420 nan 0.000 0.219 663 P C -0.372 176.920 177.300 -0.013 0.000 1.832 663 P CA -0.198 62.878 63.100 -0.040 0.000 1.014 663 P CB 0.065 31.717 31.700 -0.080 0.000 1.939 664 V N 2.949 122.859 119.914 -0.007 0.000 2.529 664 V HA 0.081 4.200 4.120 -0.001 0.000 0.292 664 V C 1.120 177.187 176.094 -0.044 0.000 1.028 664 V CA 0.047 62.337 62.300 -0.016 0.000 1.074 664 V CB 0.867 32.635 31.823 -0.092 0.000 0.958 664 V HN 0.267 nan 8.190 nan 0.000 0.481 665 V N 2.608 122.510 119.914 -0.021 0.000 2.919 665 V HA 0.772 4.891 4.120 -0.001 0.000 0.316 665 V C -0.247 175.840 176.094 -0.012 0.000 1.077 665 V CA -1.288 60.999 62.300 -0.022 0.000 0.977 665 V CB 1.869 33.688 31.823 -0.007 0.000 1.039 665 V HN 0.635 nan 8.190 nan 0.000 0.441 666 K N 0.000 120.394 120.400 -0.009 0.000 2.780 666 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 666 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 666 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 666 K HN 0.000 nan 8.250 nan 0.000 0.543