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_B 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 3.561 123.925 120.400 -0.060 0.000 2.325 51 D HA 0.126 4.766 4.640 0.000 0.000 0.251 51 D C -1.409 174.826 176.300 -0.109 0.000 1.196 51 D CA -1.660 52.279 54.000 -0.102 0.000 0.866 51 D CB 1.693 42.478 40.800 -0.026 0.000 1.101 51 D HN 0.349 nan 8.370 nan 0.000 0.476 52 P HA -0.036 nan 4.420 nan 0.000 0.229 52 P C 1.356 178.641 177.300 -0.026 0.000 1.160 52 P CA 0.442 63.486 63.100 -0.094 0.000 0.777 52 P CB 0.428 32.059 31.700 -0.114 0.000 0.814 53 L N -1.581 119.625 121.223 -0.028 0.000 2.591 53 L HA 0.155 4.495 4.340 0.000 0.000 0.228 53 L C 1.891 178.762 176.870 0.002 0.000 1.133 53 L CA 0.508 55.342 54.840 -0.010 0.000 0.880 53 L CB -0.202 41.849 42.059 -0.014 0.000 1.033 53 L HN -0.055 nan 8.230 nan 0.000 0.450 54 S N -1.863 113.844 115.700 0.011 0.000 3.019 54 S HA 0.198 4.668 4.470 0.000 0.000 0.258 54 S C 0.357 174.981 174.600 0.040 0.000 1.082 54 S CA -0.195 58.018 58.200 0.022 0.000 0.836 54 S CB 0.974 64.186 63.200 0.019 0.000 0.834 54 S HN -0.058 nan 8.310 nan 0.000 0.457 55 V N 3.219 123.175 119.914 0.070 0.000 2.370 55 V HA 0.613 4.733 4.120 0.000 0.000 0.283 55 V C -0.544 175.630 176.094 0.133 0.000 1.023 55 V CA -0.555 61.810 62.300 0.108 0.000 0.857 55 V CB 1.196 33.120 31.823 0.168 0.000 0.985 55 V HN 0.308 nan 8.190 nan 0.000 0.443 56 Q N 3.296 123.145 119.800 0.081 0.000 2.368 56 Q HA 0.445 4.785 4.340 0.000 0.000 0.263 56 Q C 0.520 176.549 176.000 0.048 0.000 1.009 56 Q CA -0.045 55.800 55.803 0.071 0.000 0.818 56 Q CB 1.754 30.518 28.738 0.042 0.000 1.239 56 Q HN 0.881 nan 8.270 nan 0.000 0.464 57 T N 0.018 114.605 114.554 0.054 0.000 3.054 57 T HA 0.413 4.763 4.350 0.000 0.000 0.255 57 T C 0.772 175.480 174.700 0.014 0.000 1.035 57 T CA 0.186 62.288 62.100 0.004 0.000 0.941 57 T CB 0.572 69.403 68.868 -0.062 0.000 1.026 57 T HN 0.484 nan 8.240 nan 0.000 0.533 58 G N 1.077 109.897 108.800 0.033 0.000 2.849 58 G HA2 0.549 4.509 3.960 0.000 0.000 0.174 58 G HA3 0.549 4.509 3.960 0.000 0.000 0.174 58 G C -0.826 174.086 174.900 0.019 0.000 1.370 58 G CA -0.567 44.549 45.100 0.026 0.000 1.040 58 G HN 0.318 nan 8.290 nan 0.000 0.582 59 S N -1.235 114.476 115.700 0.018 0.000 2.565 59 S HA 0.374 4.844 4.470 0.000 0.000 0.290 59 S C -0.008 174.601 174.600 0.015 0.000 1.150 59 S CA -0.551 57.657 58.200 0.014 0.000 1.058 59 S CB 1.549 64.756 63.200 0.011 0.000 1.032 59 S HN 0.343 nan 8.310 nan 0.000 0.510 60 D N 2.373 122.780 120.400 0.012 0.000 2.340 60 D HA 0.236 4.876 4.640 0.000 0.000 0.220 60 D C -0.032 176.275 176.300 0.010 0.000 1.039 60 D CA 0.423 54.431 54.000 0.012 0.000 0.866 60 D CB 0.040 40.847 40.800 0.011 0.000 0.913 60 D HN 0.503 nan 8.370 nan 0.000 0.523 61 I N 2.232 122.808 120.570 0.010 0.000 2.325 61 I HA 0.172 4.342 4.170 0.000 0.000 0.291 61 I C -1.995 174.128 176.117 0.010 0.000 1.019 61 I CA -1.857 59.448 61.300 0.009 0.000 1.302 61 I CB 1.177 39.182 38.000 0.008 0.000 1.401 61 I HN -0.284 nan 8.210 nan 0.000 0.485 62 P HA 0.104 nan 4.420 nan 0.000 0.268 62 P C 0.407 177.713 177.300 0.010 0.000 1.204 62 P CA -0.186 62.920 63.100 0.009 0.000 0.768 62 P CB 1.061 32.766 31.700 0.009 0.000 0.842 63 A N 2.312 125.137 122.820 0.010 0.000 1.883 63 A HA -0.089 4.231 4.320 0.000 0.000 0.217 63 A C 1.249 178.839 177.584 0.010 0.000 1.186 63 A CA 1.680 53.723 52.037 0.010 0.000 0.624 63 A CB -0.609 18.397 19.000 0.010 0.000 0.822 63 A HN 0.524 nan 8.150 nan 0.000 0.444 64 S N -0.620 115.086 115.700 0.010 0.000 2.707 64 S HA 0.519 4.989 4.470 0.000 0.000 0.312 64 S C -0.214 174.392 174.600 0.010 0.000 1.116 64 S CA -0.510 57.697 58.200 0.011 0.000 1.078 64 S CB 0.618 63.825 63.200 0.011 0.000 0.997 64 S HN 0.599 nan 8.310 nan 0.000 0.477 72 Q N 0.865 120.636 119.800 -0.048 0.000 2.319 72 Q HA 0.280 4.620 4.340 0.000 0.000 0.202 72 Q C -0.045 175.929 176.000 -0.043 0.000 0.896 72 Q CA 0.058 55.840 55.803 -0.034 0.000 0.942 72 Q CB 0.722 29.447 28.738 -0.023 0.000 1.083 72 Q HN 0.136 nan 8.270 nan 0.000 0.510 73 R N 0.520 120.965 120.500 -0.093 0.000 2.643 73 R HA 0.069 4.409 4.340 0.000 0.000 0.272 73 R C 0.040 176.292 176.300 -0.081 0.000 0.995 73 R CA -0.197 55.820 56.100 -0.139 0.000 1.032 73 R CB 0.760 30.810 30.300 -0.416 0.000 1.126 73 R HN 0.047 nan 8.270 nan 0.000 0.505 74 D N 0.283 120.696 120.400 0.021 0.000 2.402 74 D HA 0.022 4.662 4.640 0.000 0.000 0.216 74 D C -0.540 175.860 176.300 0.166 0.000 1.128 74 D CA -0.039 54.013 54.000 0.086 0.000 0.833 74 D CB -0.054 40.813 40.800 0.111 0.000 0.971 74 D HN 0.444 nan 8.370 nan 0.000 0.503 75 Y N -1.952 118.362 120.300 0.024 0.000 2.625 75 Y HA 0.676 5.226 4.550 -0.000 0.000 0.338 75 Y C -1.617 174.300 175.900 0.028 0.000 1.123 75 Y CA -1.734 56.383 58.100 0.028 0.000 1.046 75 Y CB 1.114 39.596 38.460 0.036 0.000 1.299 75 Y HN -0.235 nan 8.280 nan 0.000 0.464 76 I N 2.401 123.061 120.570 0.150 0.000 2.465 76 I HA 0.415 4.585 4.170 0.000 0.000 0.291 76 I C -0.849 175.392 176.117 0.206 0.000 1.014 76 I CA -0.926 60.410 61.300 0.061 0.000 1.093 76 I CB 2.176 40.204 38.000 0.046 0.000 1.267 76 I HN 0.605 nan 8.210 nan 0.000 0.431 77 K N 6.118 126.619 120.400 0.168 0.000 2.274 77 K HA 0.560 4.880 4.320 0.000 0.000 0.262 77 K C -0.839 175.831 176.600 0.116 0.000 0.961 77 K CA -0.710 55.695 56.287 0.197 0.000 0.833 77 K CB 1.265 33.916 32.500 0.253 0.000 1.102 77 K HN 0.525 nan 8.250 nan 0.000 0.436 78 R N 2.743 123.302 120.500 0.098 0.000 2.437 78 R HA 0.212 4.552 4.340 0.000 0.000 0.310 78 R C -0.983 175.337 176.300 0.033 0.000 0.955 78 R CA -0.546 55.599 56.100 0.075 0.000 0.851 78 R CB 1.574 31.927 30.300 0.088 0.000 1.161 78 R HN 0.603 nan 8.270 nan 0.000 0.446 79 E N 3.089 123.311 120.200 0.036 0.000 2.113 79 E HA 0.305 4.655 4.350 0.000 0.000 0.273 79 E C -0.882 175.706 176.600 -0.019 0.000 0.924 79 E CA -0.704 55.685 56.400 -0.018 0.000 0.764 79 E CB 1.839 31.620 29.700 0.135 0.000 1.104 79 E HN 0.293 nan 8.360 nan 0.000 0.406 80 V N -0.027 119.803 119.914 -0.140 0.000 3.007 80 V HA 0.528 4.648 4.120 0.000 0.000 0.311 80 V C -0.399 175.568 176.094 -0.211 0.000 1.120 80 V CA -1.150 61.067 62.300 -0.138 0.000 0.980 80 V CB 2.100 33.819 31.823 -0.175 0.000 1.033 80 V HN 0.566 nan 8.190 nan 0.000 0.429 81 M N 3.169 122.675 119.600 -0.156 0.000 2.103 81 M HA 0.408 4.888 4.480 0.000 0.000 0.350 81 M C -0.590 175.541 176.300 -0.282 0.000 1.100 81 M CA -0.368 54.855 55.300 -0.127 0.000 1.042 81 M CB 0.903 33.495 32.600 -0.014 0.000 1.368 81 M HN 0.587 nan 8.290 nan 0.000 0.404 82 V N 6.901 126.558 119.914 -0.428 0.000 2.439 82 V HA 0.179 4.299 4.120 0.000 0.000 0.271 82 V C -1.822 174.110 176.094 -0.271 0.000 1.040 82 V CA -1.044 60.894 62.300 -0.604 0.000 1.002 82 V CB 0.319 31.722 31.823 -0.700 0.000 1.000 82 V HN 0.530 nan 8.190 nan 0.000 0.477 83 P HA 0.277 nan 4.420 nan 0.000 0.281 83 P C -0.376 176.930 177.300 0.010 0.000 1.252 83 P CA -0.379 62.695 63.100 -0.043 0.000 0.778 83 P CB 0.917 32.622 31.700 0.007 0.000 0.895 84 M N 3.087 122.705 119.600 0.030 0.000 2.219 84 M HA 0.241 4.721 4.480 0.000 0.000 0.280 84 M C 2.132 178.474 176.300 0.070 0.000 1.189 84 M CA -0.450 54.888 55.300 0.063 0.000 1.010 84 M CB 0.125 32.761 32.600 0.060 0.000 1.422 84 M HN 0.400 nan 8.290 nan 0.000 0.504 85 R N 0.734 121.278 120.500 0.073 0.000 2.193 85 R HA -0.130 4.210 4.340 0.000 0.000 0.229 85 R C 0.510 176.831 176.300 0.036 0.000 1.110 85 R CA 1.784 57.916 56.100 0.053 0.000 0.988 85 R CB -0.514 29.803 30.300 0.028 0.000 0.871 85 R HN 0.688 nan 8.270 nan 0.000 0.458 86 D N -0.719 119.703 120.400 0.036 0.000 2.340 86 D HA 0.098 4.738 4.640 0.000 0.000 0.217 86 D C 1.039 177.358 176.300 0.032 0.000 1.081 86 D CA 0.486 54.504 54.000 0.030 0.000 0.842 86 D CB 0.577 41.395 40.800 0.030 0.000 0.934 86 D HN 0.413 nan 8.370 nan 0.000 0.511 87 G N 0.009 108.831 108.800 0.036 0.000 2.217 87 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 87 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 87 G C 0.245 175.163 174.900 0.031 0.000 0.990 87 G CA 0.146 45.266 45.100 0.033 0.000 0.627 87 G HN 0.359 nan 8.290 nan 0.000 0.522 88 V N 1.789 121.724 119.914 0.034 0.000 2.521 88 V HA 0.347 4.467 4.120 0.000 0.000 0.286 88 V C 0.793 176.902 176.094 0.026 0.000 1.034 88 V CA 0.363 62.684 62.300 0.035 0.000 1.045 88 V CB 1.236 33.086 31.823 0.046 0.000 0.974 88 V HN 0.359 nan 8.190 nan 0.000 0.480 89 K N 5.598 126.011 120.400 0.021 0.000 2.172 89 K HA 0.631 4.951 4.320 0.000 0.000 0.276 89 K C -0.917 175.694 176.600 0.018 0.000 1.013 89 K CA -0.348 55.939 56.287 0.001 0.000 0.913 89 K CB 1.229 33.728 32.500 -0.001 0.000 1.055 89 K HN 0.502 nan 8.250 nan 0.000 0.461 90 L N 3.465 124.681 121.223 -0.010 0.000 2.313 90 L HA 0.318 4.658 4.340 0.000 0.000 0.283 90 L C -0.604 176.280 176.870 0.024 0.000 1.013 90 L CA -1.199 53.657 54.840 0.026 0.000 0.816 90 L CB 0.788 42.855 42.059 0.012 0.000 1.236 90 L HN 0.586 nan 8.230 nan 0.000 0.419 91 Y N 3.039 123.326 120.300 -0.022 0.000 2.569 91 Y HA 0.134 4.684 4.550 -0.000 0.000 0.332 91 Y C -0.181 175.709 175.900 -0.017 0.000 1.120 91 Y CA 0.111 58.199 58.100 -0.019 0.000 1.416 91 Y CB 0.525 38.996 38.460 0.019 0.000 1.210 91 Y HN 0.479 nan 8.280 nan 0.000 0.528 92 T N 6.625 120.835 114.554 -0.572 0.000 2.840 92 T HA 0.452 4.802 4.350 0.000 0.000 0.287 92 T C -1.058 173.333 174.700 -0.514 0.000 0.991 92 T CA -0.735 61.097 62.100 -0.446 0.000 0.964 92 T CB 0.972 69.662 68.868 -0.297 0.000 0.954 92 T HN 0.384 nan 8.240 nan 0.000 0.438 93 V N 4.800 124.509 119.914 -0.342 0.000 2.370 93 V HA 0.486 4.606 4.120 0.000 0.000 0.279 93 V C -0.107 175.977 176.094 -0.015 0.000 1.029 93 V CA -0.777 61.420 62.300 -0.171 0.000 0.870 93 V CB 0.775 32.572 31.823 -0.044 0.000 0.984 93 V HN 0.810 nan 8.190 nan 0.000 0.451 94 I N 5.229 125.807 120.570 0.013 0.000 2.354 94 I HA 0.365 4.535 4.170 0.000 0.000 0.286 94 I C -0.408 175.762 176.117 0.087 0.000 1.007 94 I CA -0.667 60.666 61.300 0.055 0.000 1.167 94 I CB 1.772 39.817 38.000 0.075 0.000 1.320 94 I HN 0.296 nan 8.210 nan 0.000 0.458 95 V N 7.830 127.797 119.914 0.089 0.000 2.334 95 V HA 0.383 4.503 4.120 0.000 0.000 0.267 95 V C 0.136 176.292 176.094 0.103 0.000 1.040 95 V CA -0.251 62.112 62.300 0.105 0.000 0.866 95 V CB 0.708 32.553 31.823 0.037 0.000 1.019 95 V HN 0.480 nan 8.190 nan 0.000 0.468 96 I N 7.356 128.010 120.570 0.141 0.000 2.378 96 I HA 0.427 4.597 4.170 0.000 0.000 0.291 96 I C -2.461 173.742 176.117 0.144 0.000 0.992 96 I CA -2.299 59.069 61.300 0.112 0.000 1.154 96 I CB 2.134 40.183 38.000 0.081 0.000 1.315 96 I HN 0.382 nan 8.210 nan 0.000 0.448 97 P HA 0.061 nan 4.420 nan 0.000 0.271 97 P C -0.685 176.666 177.300 0.086 0.000 1.216 97 P CA -0.514 62.658 63.100 0.119 0.000 0.771 97 P CB 0.500 32.252 31.700 0.085 0.000 0.864 98 K N 3.693 124.144 120.400 0.084 0.000 2.504 98 K HA -0.076 4.244 4.320 0.000 0.000 0.278 98 K C 0.197 176.814 176.600 0.029 0.000 1.025 98 K CA 0.552 56.865 56.287 0.044 0.000 1.093 98 K CB -0.706 31.812 32.500 0.030 0.000 0.873 98 K HN 0.445 nan 8.250 nan 0.000 0.483 99 N N 0.988 119.699 118.700 0.018 0.000 2.642 99 N HA -0.249 4.491 4.740 0.000 0.000 0.269 99 N C -1.219 174.295 175.510 0.007 0.000 1.073 99 N CA 1.125 54.180 53.050 0.009 0.000 0.748 99 N CB -1.171 37.319 38.487 0.004 0.000 0.894 99 N HN 0.557 nan 8.380 nan 0.000 0.548 100 A N 1.434 124.258 122.820 0.006 0.000 2.354 100 A HA 0.899 5.219 4.320 0.000 0.000 0.321 100 A C 0.375 177.950 177.584 -0.015 0.000 1.125 100 A CA -0.790 51.246 52.037 -0.002 0.000 0.799 100 A CB 1.593 20.596 19.000 0.005 0.000 1.293 100 A HN 0.530 nan 8.150 nan 0.000 0.452 101 R N 0.150 120.633 120.500 -0.027 0.000 2.643 101 R HA 0.603 4.943 4.340 0.000 0.000 0.269 101 R C -0.730 175.539 176.300 -0.051 0.000 1.037 101 R CA -0.810 55.269 56.100 -0.036 0.000 0.894 101 R CB 0.560 30.841 30.300 -0.030 0.000 1.238 101 R HN 0.621 nan 8.270 nan 0.000 0.459 102 N N -0.449 118.214 118.700 -0.061 0.000 2.714 102 N HA -0.229 4.511 4.740 0.000 0.000 0.252 102 N C -1.270 174.179 175.510 -0.102 0.000 1.014 102 N CA 1.168 54.172 53.050 -0.077 0.000 0.735 102 N CB -0.495 37.951 38.487 -0.068 0.000 0.924 102 N HN 0.765 nan 8.380 nan 0.000 0.540 103 A N 0.389 123.144 122.820 -0.108 0.000 2.292 103 A HA 0.664 4.984 4.320 0.000 0.000 0.319 103 A C -2.115 175.349 177.584 -0.200 0.000 1.206 103 A CA -1.393 50.553 52.037 -0.151 0.000 0.835 103 A CB 1.059 19.998 19.000 -0.102 0.000 1.164 103 A HN 0.098 nan 8.150 nan 0.000 0.505 104 P HA 0.318 nan 4.420 nan 0.000 0.272 104 P C -0.743 176.415 177.300 -0.237 0.000 1.230 104 P CA 0.102 62.990 63.100 -0.354 0.000 0.788 104 P CB 0.784 32.103 31.700 -0.636 0.000 0.949 105 I N 1.653 122.158 120.570 -0.108 0.000 2.378 105 I HA 0.260 4.430 4.170 0.000 0.000 0.291 105 I C 0.015 176.156 176.117 0.041 0.000 0.992 105 I CA -0.992 60.294 61.300 -0.024 0.000 1.154 105 I CB 1.688 39.654 38.000 -0.057 0.000 1.315 105 I HN 0.153 nan 8.210 nan 0.000 0.448 106 L N 8.032 129.281 121.223 0.044 0.000 2.276 106 L HA 0.509 4.849 4.340 0.000 0.000 0.286 106 L C -0.902 175.862 176.870 -0.176 0.000 1.024 106 L CA -0.330 54.463 54.840 -0.078 0.000 0.826 106 L CB 1.221 43.085 42.059 -0.325 0.000 1.211 106 L HN 0.503 nan 8.230 nan 0.000 0.422 107 L N 4.507 125.641 121.223 -0.148 0.000 2.317 107 L HA 0.792 5.132 4.340 0.000 0.000 0.281 107 L C -0.676 176.063 176.870 -0.218 0.000 1.024 107 L CA 0.369 55.096 54.840 -0.189 0.000 0.810 107 L CB 2.135 44.128 42.059 -0.111 0.000 1.240 107 L HN 0.596 nan 8.230 nan 0.000 0.427 108 T N 4.519 118.885 114.554 -0.314 0.000 2.937 108 T HA 0.505 4.855 4.350 0.000 0.000 0.297 108 T C -0.666 173.995 174.700 -0.065 0.000 0.991 108 T CA -0.565 61.397 62.100 -0.230 0.000 0.990 108 T CB 1.003 69.610 68.868 -0.435 0.000 0.991 108 T HN 0.590 nan 8.240 nan 0.000 0.440 109 R N 1.840 122.356 120.500 0.028 0.000 2.312 109 R HA 0.716 5.056 4.340 0.000 0.000 0.311 109 R C -0.121 176.259 176.300 0.132 0.000 1.004 109 R CA -0.702 55.448 56.100 0.084 0.000 0.902 109 R CB 1.561 31.903 30.300 0.070 0.000 1.073 109 R HN 0.551 nan 8.270 nan 0.000 0.457 110 T N 1.841 116.485 114.554 0.151 0.000 2.923 110 T HA 0.403 4.753 4.350 0.000 0.000 0.311 110 T C -2.471 172.254 174.700 0.042 0.000 1.183 110 T CA -1.863 60.294 62.100 0.097 0.000 1.020 110 T CB 2.008 70.993 68.868 0.196 0.000 1.165 110 T HN 0.349 nan 8.240 nan 0.000 0.482 111 P HA 0.269 nan 4.420 nan 0.000 0.266 111 P C -0.369 176.960 177.300 0.048 0.000 1.381 111 P CA -0.123 62.946 63.100 -0.052 0.000 0.940 111 P CB -0.129 31.519 31.700 -0.087 0.000 1.435 112 Y N 0.518 120.891 120.300 0.122 0.000 2.756 112 Y HA 0.303 4.853 4.550 0.000 0.000 0.300 112 Y C 0.596 176.335 175.900 -0.267 0.000 1.113 112 Y CA -1.638 56.475 58.100 0.022 0.000 1.291 112 Y CB -1.252 37.255 38.460 0.078 0.000 1.175 112 Y HN 0.116 nan 8.280 nan 0.000 0.534 113 N N 0.120 118.556 118.700 -0.441 0.000 2.413 113 N HA -0.202 4.538 4.740 0.000 0.000 0.282 113 N C 0.852 176.195 175.510 -0.279 0.000 1.368 113 N CA 0.235 52.803 53.050 -0.803 0.000 0.627 113 N CB -0.238 37.505 38.487 -1.241 0.000 0.899 113 N HN 0.444 nan 8.380 nan 0.000 0.517 114 A N 3.881 126.663 122.820 -0.063 0.000 1.908 114 A HA -0.222 4.098 4.320 0.000 0.000 0.218 114 A C 1.956 179.541 177.584 0.002 0.000 1.181 114 A CA 2.019 54.085 52.037 0.048 0.000 0.627 114 A CB -0.306 18.829 19.000 0.225 0.000 0.818 114 A HN 0.783 nan 8.150 nan 0.000 0.445 115 K N -0.822 119.650 120.400 0.119 0.000 2.063 115 K HA -0.117 4.203 4.320 0.000 0.000 0.208 115 K C 1.969 178.542 176.600 -0.045 0.000 1.048 115 K CA 1.512 57.867 56.287 0.115 0.000 0.928 115 K CB -0.487 32.069 32.500 0.094 0.000 0.713 115 K HN 0.409 nan 8.250 nan 0.000 0.442 116 G N 0.469 109.190 108.800 -0.132 0.000 2.394 116 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 116 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 116 G C 1.411 176.188 174.900 -0.205 0.000 1.165 116 G CA 0.062 45.075 45.100 -0.146 0.000 0.784 116 G HN 0.131 nan 8.290 nan 0.000 0.535 117 R N 0.903 121.203 120.500 -0.332 0.000 2.096 117 R HA 0.015 4.355 4.340 0.000 0.000 0.235 117 R C 2.335 178.229 176.300 -0.677 0.000 1.127 117 R CA 1.106 56.861 56.100 -0.575 0.000 0.968 117 R CB -0.725 29.008 30.300 -0.946 0.000 0.861 117 R HN 0.334 nan 8.270 nan 0.000 0.440 118 A N 0.720 123.228 122.820 -0.521 0.000 2.411 118 A HA 0.108 4.428 4.320 0.000 0.000 0.251 118 A C 0.232 177.744 177.584 -0.119 0.000 1.317 118 A CA -0.062 51.827 52.037 -0.246 0.000 0.904 118 A CB -0.038 18.936 19.000 -0.043 0.000 0.993 118 A HN 0.079 nan 8.150 nan 0.000 0.504 119 N N -0.042 118.582 118.700 -0.127 0.000 2.646 119 N HA 0.113 4.853 4.740 0.000 0.000 0.296 119 N C 0.963 176.440 175.510 -0.056 0.000 1.886 119 N CA -0.263 52.751 53.050 -0.060 0.000 0.855 119 N CB 0.173 38.643 38.487 -0.030 0.000 1.336 119 N HN 0.405 nan 8.380 nan 0.000 0.496 120 R N -0.322 120.141 120.500 -0.063 0.000 2.113 120 R HA -0.044 4.296 4.340 0.000 0.000 0.244 120 R C -0.195 176.097 176.300 -0.013 0.000 1.142 120 R CA 1.326 57.405 56.100 -0.035 0.000 0.953 120 R CB 0.179 30.465 30.300 -0.024 0.000 0.860 120 R HN -0.012 nan 8.270 nan 0.000 0.438 121 V N 4.005 123.914 119.914 -0.008 0.000 2.325 121 V HA 0.242 4.362 4.120 0.000 0.000 0.280 121 V C -2.271 173.834 176.094 0.019 0.000 1.016 121 V CA -1.810 60.495 62.300 0.009 0.000 0.818 121 V CB 1.485 33.318 31.823 0.016 0.000 1.019 121 V HN 0.209 nan 8.190 nan 0.000 0.434 122 P HA -0.056 nan 4.420 nan 0.000 0.257 122 P C 0.316 177.650 177.300 0.056 0.000 1.162 122 P CA 0.714 63.832 63.100 0.031 0.000 0.762 122 P CB -0.070 31.644 31.700 0.023 0.000 0.753 123 N N -0.426 118.325 118.700 0.086 0.000 2.710 123 N HA -0.210 4.530 4.740 0.000 0.000 0.249 123 N C 0.301 175.897 175.510 0.144 0.000 1.059 123 N CA 0.505 53.631 53.050 0.127 0.000 0.720 123 N CB -1.297 37.240 38.487 0.083 0.000 0.983 123 N HN 0.637 nan 8.380 nan 0.000 0.544 124 A N -0.157 122.758 122.820 0.159 0.000 2.448 124 A HA 0.233 4.553 4.320 0.000 0.000 0.239 124 A C 1.414 179.139 177.584 0.235 0.000 1.080 124 A CA -0.037 52.091 52.037 0.151 0.000 0.779 124 A CB 0.288 19.349 19.000 0.103 0.000 1.026 124 A HN 0.363 nan 8.150 nan 0.000 0.499 125 L N 0.279 121.595 121.223 0.155 0.000 2.313 125 L HA 0.027 4.367 4.340 0.000 0.000 0.214 125 L C 1.214 178.212 176.870 0.213 0.000 1.119 125 L CA 1.280 56.201 54.840 0.134 0.000 0.809 125 L CB -0.751 41.348 42.059 0.066 0.000 0.933 125 L HN 0.918 nan 8.230 nan 0.000 0.449 126 T N -4.955 109.742 114.554 0.238 0.000 2.908 126 T HA 0.286 4.636 4.350 0.000 0.000 0.290 126 T C 0.562 175.349 174.700 0.144 0.000 1.034 126 T CA -0.695 61.537 62.100 0.220 0.000 1.010 126 T CB 2.406 71.336 68.868 0.103 0.000 1.068 126 T HN -0.039 nan 8.240 nan 0.000 0.481 127 M N 0.581 120.229 119.600 0.081 0.000 2.159 127 M HA 0.010 4.490 4.480 0.000 0.000 0.263 127 M C 2.372 178.589 176.300 -0.138 0.000 1.063 127 M CA 1.425 56.586 55.300 -0.233 0.000 1.110 127 M CB -0.204 32.343 32.600 -0.088 0.000 1.374 127 M HN 0.745 nan 8.290 nan 0.000 0.411 128 R N 0.561 121.038 120.500 -0.038 0.000 2.105 128 R HA -0.142 4.198 4.340 0.000 0.000 0.239 128 R C 1.698 177.979 176.300 -0.031 0.000 1.135 128 R CA 2.061 58.145 56.100 -0.026 0.000 0.967 128 R CB -0.326 29.971 30.300 -0.005 0.000 0.861 128 R HN 0.509 nan 8.270 nan 0.000 0.442 129 E N -1.008 119.179 120.200 -0.023 0.000 2.051 129 E HA -0.108 4.242 4.350 0.000 0.000 0.189 129 E C 1.854 178.431 176.600 -0.038 0.000 0.979 129 E CA 1.186 57.578 56.400 -0.013 0.000 0.803 129 E CB -0.071 29.640 29.700 0.019 0.000 0.761 129 E HN 0.121 nan 8.360 nan 0.000 0.451 130 V N 1.295 121.154 119.914 -0.092 0.000 2.594 130 V HA -0.122 3.998 4.120 0.000 0.000 0.253 130 V C 0.969 176.991 176.094 -0.120 0.000 1.069 130 V CA 1.013 63.230 62.300 -0.138 0.000 1.082 130 V CB -0.064 31.578 31.823 -0.301 0.000 0.680 130 V HN 0.071 nan 8.190 nan 0.000 0.469 131 L N 0.074 121.238 121.223 -0.099 0.000 2.375 131 L HA 0.419 4.759 4.340 0.000 0.000 0.268 131 L C -2.160 174.703 176.870 -0.012 0.000 1.058 131 L CA -2.035 52.787 54.840 -0.030 0.000 0.803 131 L CB 0.939 43.002 42.059 0.005 0.000 1.212 131 L HN -0.022 nan 8.230 nan 0.000 0.451 132 P HA -0.036 nan 4.420 nan 0.000 0.271 132 P C 0.023 177.307 177.300 -0.026 0.000 1.238 132 P CA -0.167 62.932 63.100 -0.002 0.000 0.794 132 P CB 0.499 32.210 31.700 0.017 0.000 0.959 133 Q N 1.041 120.803 119.800 -0.064 0.000 2.096 133 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 133 Q C 1.996 177.932 176.000 -0.108 0.000 0.982 133 Q CA 2.152 57.905 55.803 -0.082 0.000 0.850 133 Q CB -1.070 27.623 28.738 -0.076 0.000 0.901 133 Q HN 0.686 nan 8.270 nan 0.000 0.422 134 G N -0.227 108.464 108.800 -0.182 0.000 2.586 134 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 134 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 134 G C 0.378 175.290 174.900 0.019 0.000 1.128 134 G CA 0.807 45.842 45.100 -0.110 0.000 0.774 134 G HN 0.356 nan 8.290 nan 0.000 0.543 135 D N 0.346 120.759 120.400 0.023 0.000 2.363 135 D HA 0.056 4.696 4.640 0.000 0.000 0.214 135 D C 1.856 178.182 176.300 0.043 0.000 1.093 135 D CA 0.268 54.317 54.000 0.081 0.000 0.837 135 D CB 0.226 41.063 40.800 0.061 0.000 0.948 135 D HN 0.368 nan 8.370 nan 0.000 0.507 136 D N 0.827 121.220 120.400 -0.012 0.000 2.126 136 D HA -0.211 4.429 4.640 0.000 0.000 0.190 136 D C 2.035 178.275 176.300 -0.100 0.000 1.001 136 D CA 1.892 55.867 54.000 -0.042 0.000 0.841 136 D CB -0.926 39.852 40.800 -0.037 0.000 0.949 136 D HN 0.249 nan 8.370 nan 0.000 0.446 137 V N -2.402 117.378 119.914 -0.224 0.000 2.594 137 V HA -0.097 4.023 4.120 0.000 0.000 0.253 137 V C 2.339 178.072 176.094 -0.601 0.000 1.069 137 V CA 1.215 63.248 62.300 -0.445 0.000 1.082 137 V CB -1.292 30.131 31.823 -0.666 0.000 0.680 137 V HN 0.019 nan 8.190 nan 0.000 0.469 138 F N -0.058 119.676 119.950 -0.361 0.000 2.512 138 F HA 0.198 4.725 4.527 0.000 0.000 0.296 138 F C 2.265 177.982 175.800 -0.137 0.000 1.110 138 F CA 0.911 58.645 58.000 -0.443 0.000 1.446 138 F CB -0.370 38.246 39.000 -0.640 0.000 1.092 138 F HN -0.017 nan 8.300 nan 0.000 0.554 139 V N -0.353 119.581 119.914 0.034 0.000 2.488 139 V HA -0.174 3.946 4.120 0.000 0.000 0.246 139 V C 1.983 178.096 176.094 0.032 0.000 1.046 139 V CA 1.589 63.917 62.300 0.045 0.000 1.053 139 V CB -0.304 31.527 31.823 0.013 0.000 0.679 139 V HN 0.231 nan 8.190 nan 0.000 0.458 140 E N 0.262 120.451 120.200 -0.017 0.000 2.208 140 E HA -0.080 4.270 4.350 0.000 0.000 0.193 140 E C 2.127 178.728 176.600 0.001 0.000 0.988 140 E CA 0.970 57.358 56.400 -0.021 0.000 0.828 140 E CB -0.241 29.425 29.700 -0.056 0.000 0.763 140 E HN 0.608 nan 8.360 nan 0.000 0.478 141 G N -0.562 108.254 108.800 0.027 0.000 2.880 141 G HA2 0.132 4.092 3.960 0.000 0.000 0.209 141 G HA3 0.132 4.092 3.960 0.000 0.000 0.209 141 G C 1.012 176.033 174.900 0.203 0.000 1.157 141 G CA 0.174 45.351 45.100 0.128 0.000 0.779 141 G HN 0.368 nan 8.290 nan 0.000 0.539 142 G N -1.142 107.762 108.800 0.173 0.000 2.160 142 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 142 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 142 G C 0.140 175.129 174.900 0.148 0.000 1.022 142 G CA 0.015 45.189 45.100 0.124 0.000 0.741 142 G HN 0.356 nan 8.290 nan 0.000 0.508 143 Y N -0.662 119.667 120.300 0.049 0.000 2.330 143 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 143 Y C 1.459 177.371 175.900 0.020 0.000 1.278 143 Y CA -0.444 57.687 58.100 0.052 0.000 1.453 143 Y CB 0.566 39.094 38.460 0.113 0.000 1.342 143 Y HN 0.166 nan 8.280 nan 0.000 0.590 144 I N 3.096 123.740 120.570 0.123 0.000 2.321 144 I HA 0.262 4.432 4.170 0.000 0.000 0.291 144 I C -0.245 175.905 176.117 0.055 0.000 0.998 144 I CA -0.788 60.551 61.300 0.065 0.000 1.227 144 I CB 0.993 39.002 38.000 0.014 0.000 1.368 144 I HN 0.346 nan 8.210 nan 0.000 0.466 145 R N 5.526 126.047 120.500 0.036 0.000 2.297 145 R HA 0.590 4.930 4.340 0.000 0.000 0.308 145 R C -1.458 174.823 176.300 -0.032 0.000 1.029 145 R CA -0.444 55.640 56.100 -0.025 0.000 0.929 145 R CB 1.103 31.411 30.300 0.013 0.000 1.046 145 R HN 0.379 nan 8.270 nan 0.000 0.461 146 V N 5.960 125.789 119.914 -0.141 0.000 2.443 146 V HA 0.471 4.591 4.120 0.000 0.000 0.293 146 V C -1.074 174.882 176.094 -0.230 0.000 1.021 146 V CA -0.617 61.621 62.300 -0.104 0.000 0.848 146 V CB 1.355 33.137 31.823 -0.068 0.000 0.998 146 V HN 0.581 nan 8.190 nan 0.000 0.424 147 F N 3.302 123.229 119.950 -0.039 0.000 2.467 147 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 147 F C 0.176 175.947 175.800 -0.048 0.000 1.123 147 F CA -0.217 57.767 58.000 -0.026 0.000 0.964 147 F CB 1.903 40.897 39.000 -0.010 0.000 1.136 147 F HN 0.418 nan 8.300 nan 0.000 0.447 148 Q N 2.894 122.787 119.800 0.154 0.000 2.356 148 Q HA 0.289 4.629 4.340 0.000 0.000 0.270 148 Q C -1.568 174.519 176.000 0.144 0.000 1.058 148 Q CA -0.956 54.898 55.803 0.085 0.000 0.802 148 Q CB 1.804 30.554 28.738 0.020 0.000 1.303 148 Q HN 0.472 nan 8.270 nan 0.000 0.444 149 D N 3.919 124.422 120.400 0.171 0.000 2.312 149 D HA 0.208 4.848 4.640 0.000 0.000 0.252 149 D C 0.306 176.698 176.300 0.152 0.000 1.150 149 D CA -0.048 54.067 54.000 0.191 0.000 0.870 149 D CB 0.567 41.526 40.800 0.264 0.000 1.153 149 D HN 0.534 nan 8.370 nan 0.000 0.457 150 I N -0.753 119.905 120.570 0.146 0.000 2.882 150 I HA 0.215 4.385 4.170 0.000 0.000 0.286 150 I C 0.837 177.051 176.117 0.162 0.000 1.139 150 I CA -0.861 60.533 61.300 0.158 0.000 1.379 150 I CB 0.662 38.783 38.000 0.202 0.000 1.410 150 I HN 0.154 nan 8.210 nan 0.000 0.594 151 R N 3.238 123.843 120.500 0.175 0.000 2.486 151 R HA 0.039 4.379 4.340 0.000 0.000 0.304 151 R C 1.085 177.517 176.300 0.220 0.000 0.913 151 R CA 1.395 57.598 56.100 0.172 0.000 1.124 151 R CB -0.498 29.901 30.300 0.166 0.000 0.891 151 R HN 1.172 nan 8.270 nan 0.000 0.410 152 G N 2.993 111.883 108.800 0.149 0.000 2.179 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 152 G C -0.342 174.547 174.900 -0.018 0.000 0.977 152 G CA 0.273 45.452 45.100 0.131 0.000 0.641 152 G HN 0.511 nan 8.290 nan 0.000 0.533 153 K N -0.525 119.845 120.400 -0.050 0.000 2.259 153 K HA 0.671 4.991 4.320 0.000 0.000 0.252 153 K C 0.897 177.532 176.600 0.059 0.000 0.936 153 K CA -0.862 55.346 56.287 -0.132 0.000 0.810 153 K CB 1.295 33.701 32.500 -0.157 0.000 1.143 153 K HN 0.202 nan 8.250 nan 0.000 0.427 154 Y N 0.257 120.505 120.300 -0.086 0.000 2.817 154 Y HA -0.451 4.099 4.550 0.000 0.000 0.471 154 Y C 1.796 177.642 175.900 -0.091 0.000 1.142 154 Y CA 2.132 60.187 58.100 -0.075 0.000 2.725 154 Y CB -1.500 36.928 38.460 -0.054 0.000 1.169 154 Y HN 0.776 nan 8.280 nan 0.000 0.619 155 G N -0.094 108.747 108.800 0.068 0.000 2.744 155 G HA2 0.177 4.137 3.960 0.000 0.000 0.211 155 G HA3 0.177 4.137 3.960 0.000 0.000 0.211 155 G C 0.270 175.198 174.900 0.048 0.000 1.143 155 G CA 0.784 45.823 45.100 -0.101 0.000 0.788 155 G HN 0.294 nan 8.290 nan 0.000 0.534 156 S N 0.266 116.031 115.700 0.109 0.000 2.610 156 S HA 0.386 4.856 4.470 0.000 0.000 0.273 156 S C 0.314 174.951 174.600 0.062 0.000 1.274 156 S CA -0.530 57.733 58.200 0.105 0.000 1.023 156 S CB 1.377 64.651 63.200 0.123 0.000 0.962 156 S HN 0.459 nan 8.310 nan 0.000 0.523 157 Q N 0.534 120.369 119.800 0.058 0.000 2.162 157 Q HA 0.678 5.018 4.340 0.000 0.000 0.197 157 Q C 0.649 176.685 176.000 0.060 0.000 1.013 157 Q CA -0.614 55.216 55.803 0.046 0.000 1.040 157 Q CB 0.364 29.125 28.738 0.038 0.000 1.114 157 Q HN 0.948 nan 8.270 nan 0.000 0.547 158 G N 0.432 109.265 108.800 0.054 0.000 2.757 158 G HA2 -0.156 3.804 3.960 0.000 0.000 0.638 158 G HA3 -0.156 3.804 3.960 0.000 0.000 0.638 158 G C -1.435 173.514 174.900 0.082 0.000 1.344 158 G CA -0.673 44.467 45.100 0.067 0.000 0.855 158 G HN 0.570 nan 8.290 nan 0.000 0.537 159 D N -0.417 120.037 120.400 0.090 0.000 2.210 159 D HA 0.486 5.126 4.640 0.000 0.000 0.249 159 D C -0.390 176.011 176.300 0.169 0.000 1.062 159 D CA 0.166 54.228 54.000 0.104 0.000 0.891 159 D CB 1.440 42.281 40.800 0.069 0.000 1.186 159 D HN 0.441 nan 8.370 nan 0.000 0.432 160 Y N 1.607 121.927 120.300 0.033 0.000 2.328 160 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 160 Y C -1.047 174.879 175.900 0.043 0.000 1.008 160 Y CA -0.678 57.447 58.100 0.041 0.000 1.129 160 Y CB 0.905 39.382 38.460 0.028 0.000 1.185 160 Y HN 0.028 nan 8.280 nan 0.000 0.476 161 V N 8.463 128.059 119.914 -0.531 0.000 2.407 161 V HA 0.207 4.327 4.120 0.000 0.000 0.291 161 V C -0.125 175.515 176.094 -0.756 0.000 1.018 161 V CA -1.044 60.975 62.300 -0.469 0.000 0.842 161 V CB 1.236 32.977 31.823 -0.136 0.000 0.996 161 V HN 0.873 nan 8.190 nan 0.000 0.426 162 M N 6.002 125.116 119.600 -0.811 0.000 2.338 162 M HA 0.133 4.613 4.480 0.000 0.000 0.360 162 M C 0.938 176.977 176.300 -0.434 0.000 1.547 162 M CA 1.062 55.912 55.300 -0.749 0.000 1.001 162 M CB -0.622 31.252 32.600 -1.210 0.000 2.008 162 M HN 1.176 nan 8.290 nan 0.000 0.464 163 T N 2.598 116.978 114.554 -0.290 0.000 3.433 163 T HA -0.254 4.096 4.350 0.000 0.000 0.412 163 T C 0.095 174.806 174.700 0.018 0.000 0.768 163 T CA 0.946 62.820 62.100 -0.377 0.000 2.077 163 T CB -1.610 67.022 68.868 -0.395 0.000 1.700 163 T HN 0.992 nan 8.240 nan 0.000 0.666 164 R N 1.802 122.386 120.500 0.140 0.000 2.485 164 R HA 0.161 4.501 4.340 0.000 0.000 0.304 164 R C -2.031 174.423 176.300 0.256 0.000 0.934 164 R CA -0.923 55.278 56.100 0.168 0.000 1.102 164 R CB 0.204 30.601 30.300 0.162 0.000 0.906 164 R HN 0.368 nan 8.270 nan 0.000 0.407 165 P HA 0.082 nan 4.420 nan 0.000 0.272 165 P C -2.433 174.937 177.300 0.118 0.000 1.223 165 P CA -1.071 62.098 63.100 0.116 0.000 0.784 165 P CB 0.390 32.093 31.700 0.006 0.000 0.923 166 P HA 0.029 nan 4.420 nan 0.000 0.274 166 P C -0.389 176.970 177.300 0.097 0.000 1.246 166 P CA -0.062 63.104 63.100 0.110 0.000 0.795 166 P CB 0.212 31.973 31.700 0.101 0.000 1.006 167 H N -0.194 118.896 119.070 0.034 0.000 3.125 167 H HA 0.352 4.908 4.556 -0.000 0.000 0.310 167 H C 0.782 176.119 175.328 0.015 0.000 0.980 167 H CA 2.246 58.307 56.048 0.021 0.000 1.422 167 H CB -0.534 29.235 29.762 0.013 0.000 1.432 167 H HN 0.771 nan 8.280 nan 0.000 0.577 168 G N 3.873 112.369 108.800 -0.507 0.000 2.455 168 G HA2 -0.043 3.917 3.960 0.000 0.000 0.223 168 G HA3 -0.043 3.917 3.960 0.000 0.000 0.223 168 G C -2.102 172.644 174.900 -0.257 0.000 1.226 168 G CA -0.317 44.569 45.100 -0.358 0.000 0.948 168 G HN 0.461 nan 8.290 nan 0.000 0.478 169 P HA 0.126 nan 4.420 nan 0.000 0.230 169 P C 1.312 178.563 177.300 -0.081 0.000 1.158 169 P CA 0.828 63.866 63.100 -0.104 0.000 0.769 169 P CB 0.195 31.846 31.700 -0.080 0.000 0.807 170 L N -1.843 119.330 121.223 -0.084 0.000 2.693 170 L HA 0.288 4.628 4.340 0.000 0.000 0.235 170 L C 0.495 177.349 176.870 -0.026 0.000 1.127 170 L CA 0.087 54.897 54.840 -0.051 0.000 0.914 170 L CB -0.109 41.897 42.059 -0.089 0.000 1.193 170 L HN -0.058 nan 8.230 nan 0.000 0.502 171 N N 0.255 118.925 118.700 -0.050 0.000 2.793 171 N HA 0.167 4.907 4.740 0.000 0.000 0.251 171 N C -2.511 172.972 175.510 -0.045 0.000 1.308 171 N CA -1.000 52.043 53.050 -0.011 0.000 0.781 171 N CB 1.567 40.074 38.487 0.033 0.000 1.439 171 N HN -0.270 nan 8.380 nan 0.000 0.562 172 P HA 0.108 nan 4.420 nan 0.000 0.262 172 P C 0.382 177.757 177.300 0.125 0.000 1.304 172 P CA 0.209 63.312 63.100 0.005 0.000 0.859 172 P CB -0.061 31.637 31.700 -0.004 0.000 1.310 173 T N -2.447 112.187 114.554 0.133 0.000 2.754 173 T HA 0.211 4.561 4.350 0.000 0.000 0.286 173 T C 1.207 175.990 174.700 0.139 0.000 0.997 173 T CA -0.424 61.746 62.100 0.116 0.000 0.982 173 T CB 0.880 69.796 68.868 0.081 0.000 1.027 173 T HN -0.198 nan 8.240 nan 0.000 0.529 174 K N 0.538 120.971 120.400 0.054 0.000 2.459 174 K HA 0.104 4.424 4.320 0.000 0.000 0.193 174 K C 1.176 177.761 176.600 -0.025 0.000 1.030 174 K CA 0.443 56.719 56.287 -0.018 0.000 1.026 174 K CB -0.325 32.159 32.500 -0.027 0.000 0.809 174 K HN 0.914 nan 8.250 nan 0.000 0.504 175 T N -0.660 113.914 114.554 0.033 0.000 2.907 175 T HA 0.551 4.901 4.350 0.000 0.000 0.290 175 T C -0.790 173.959 174.700 0.081 0.000 1.066 175 T CA -0.867 61.258 62.100 0.043 0.000 1.012 175 T CB 2.650 71.548 68.868 0.050 0.000 1.184 175 T HN 0.061 nan 8.240 nan 0.000 0.522 176 D N -0.836 119.614 120.400 0.085 0.000 2.865 176 D HA 0.243 4.883 4.640 0.000 0.000 0.343 176 D C 0.427 176.789 176.300 0.103 0.000 1.372 176 D CA -0.639 53.424 54.000 0.106 0.000 0.862 176 D CB 0.005 40.875 40.800 0.117 0.000 1.425 176 D HN 0.364 nan 8.370 nan 0.000 0.501 177 E N -0.552 119.710 120.200 0.104 0.000 2.347 177 E HA -0.014 4.336 4.350 0.000 0.000 0.196 177 E C 1.380 178.015 176.600 0.059 0.000 1.008 177 E CA 1.077 57.525 56.400 0.080 0.000 0.852 177 E CB -0.288 29.434 29.700 0.036 0.000 0.783 177 E HN 0.551 nan 8.360 nan 0.000 0.505 178 T N 0.552 115.147 114.554 0.068 0.000 2.770 178 T HA -0.106 4.244 4.350 0.000 0.000 0.258 178 T C 2.115 176.905 174.700 0.150 0.000 1.039 178 T CA 1.993 64.149 62.100 0.094 0.000 1.143 178 T CB -0.362 68.558 68.868 0.086 0.000 0.866 178 T HN 0.389 nan 8.240 nan 0.000 0.428 179 T N 0.697 115.320 114.554 0.114 0.000 2.867 179 T HA -0.115 4.235 4.350 0.000 0.000 0.268 179 T C 1.536 176.346 174.700 0.185 0.000 1.057 179 T CA 1.188 63.362 62.100 0.123 0.000 1.136 179 T CB -0.474 68.409 68.868 0.024 0.000 0.874 179 T HN 0.120 nan 8.240 nan 0.000 0.466 180 D N 1.965 122.449 120.400 0.140 0.000 2.144 180 D HA 0.084 4.724 4.640 0.000 0.000 0.199 180 D C 2.407 178.788 176.300 0.135 0.000 0.984 180 D CA 1.396 55.473 54.000 0.128 0.000 0.834 180 D CB -0.570 40.294 40.800 0.107 0.000 0.955 180 D HN 0.580 nan 8.370 nan 0.000 0.465 181 A N -0.476 122.426 122.820 0.137 0.000 1.929 181 A HA -0.105 4.215 4.320 0.000 0.000 0.216 181 A C 2.148 179.812 177.584 0.134 0.000 1.176 181 A CA 0.824 52.923 52.037 0.103 0.000 0.628 181 A CB -1.063 17.983 19.000 0.077 0.000 0.816 181 A HN 0.352 nan 8.150 nan 0.000 0.444 182 W N 1.197 122.524 121.300 0.045 0.000 2.355 182 W HA -0.165 4.495 4.660 0.000 0.000 0.309 182 W C 1.431 177.986 176.519 0.059 0.000 1.206 182 W CA 1.821 59.218 57.345 0.087 0.000 1.284 182 W CB 0.107 29.633 29.460 0.111 0.000 1.145 182 W HN 0.363 nan 8.180 nan 0.000 0.502 183 D N -0.994 119.679 120.400 0.454 0.000 2.144 183 D HA -0.152 4.488 4.640 0.000 0.000 0.200 183 D C 2.091 178.492 176.300 0.169 0.000 0.978 183 D CA 1.945 56.150 54.000 0.343 0.000 0.833 183 D CB -0.788 40.165 40.800 0.255 0.000 0.961 183 D HN 0.141 nan 8.370 nan 0.000 0.470 184 T N 0.593 115.202 114.554 0.092 0.000 2.737 184 T HA -0.076 4.274 4.350 0.000 0.000 0.265 184 T C 2.286 176.980 174.700 -0.010 0.000 1.038 184 T CA 0.699 62.825 62.100 0.043 0.000 1.144 184 T CB -0.260 68.616 68.868 0.013 0.000 0.866 184 T HN -0.036 nan 8.240 nan 0.000 0.434 185 V N 1.739 121.552 119.914 -0.168 0.000 2.343 185 V HA -0.185 3.935 4.120 0.000 0.000 0.247 185 V C 2.337 178.081 176.094 -0.584 0.000 1.051 185 V CA 2.052 64.130 62.300 -0.369 0.000 1.036 185 V CB -0.655 30.881 31.823 -0.479 0.000 0.654 185 V HN 0.511 nan 8.190 nan 0.000 0.451 186 D N -1.464 118.495 120.400 -0.734 0.000 2.149 186 D HA -0.268 4.372 4.640 0.000 0.000 0.198 186 D C 1.887 178.157 176.300 -0.050 0.000 0.990 186 D CA 1.634 55.309 54.000 -0.543 0.000 0.839 186 D CB -0.178 40.529 40.800 -0.156 0.000 0.948 186 D HN 0.572 nan 8.370 nan 0.000 0.460 187 W N 0.379 121.619 121.300 -0.100 0.000 2.407 187 W HA 0.031 4.691 4.660 -0.000 0.000 0.305 187 W C 1.880 178.365 176.519 -0.056 0.000 1.196 187 W CA 0.817 58.159 57.345 -0.005 0.000 1.311 187 W CB -0.244 29.218 29.460 0.003 0.000 1.135 187 W HN -0.026 nan 8.180 nan 0.000 0.514 188 L N 0.523 121.867 121.223 0.201 0.000 2.079 188 L HA -0.232 4.108 4.340 0.000 0.000 0.210 188 L C 2.395 179.148 176.870 -0.194 0.000 1.081 188 L CA 1.609 56.481 54.840 0.054 0.000 0.752 188 L CB -1.197 40.898 42.059 0.060 0.000 0.896 188 L HN 0.078 nan 8.230 nan 0.000 0.433 189 V N -4.641 115.090 119.914 -0.306 0.000 3.217 189 V HA -0.152 3.968 4.120 0.000 0.000 0.264 189 V C 1.563 177.380 176.094 -0.463 0.000 1.135 189 V CA 1.300 63.363 62.300 -0.394 0.000 1.142 189 V CB -0.828 30.719 31.823 -0.459 0.000 0.754 189 V HN 0.482 nan 8.190 nan 0.000 0.484 190 H N 0.175 119.081 119.070 -0.273 0.000 2.788 190 H HA 0.314 4.870 4.556 0.000 0.000 0.262 190 H C 1.439 176.525 175.328 -0.404 0.000 0.968 190 H CA 0.832 56.709 56.048 -0.285 0.000 1.218 190 H CB 0.297 29.905 29.762 -0.256 0.000 1.443 190 H HN 0.445 nan 8.280 nan 0.000 0.478 191 N N 0.092 118.460 118.700 -0.554 0.000 2.236 191 N HA 0.094 4.834 4.740 0.000 0.000 0.196 191 N C -0.917 174.331 175.510 -0.437 0.000 1.114 191 N CA 0.091 52.711 53.050 -0.716 0.000 0.859 191 N CB 1.676 39.211 38.487 -1.586 0.000 0.982 191 N HN -0.051 nan 8.380 nan 0.000 0.493 192 V N 1.822 121.568 119.914 -0.279 0.000 2.266 192 V HA 0.256 4.376 4.120 0.000 0.000 0.271 192 V C -1.748 174.280 176.094 -0.111 0.000 1.032 192 V CA -1.302 60.915 62.300 -0.138 0.000 0.806 192 V CB 1.613 33.389 31.823 -0.078 0.000 1.052 192 V HN -0.041 nan 8.190 nan 0.000 0.449 193 P HA -0.083 nan 4.420 nan 0.000 0.222 193 P C 1.084 178.350 177.300 -0.057 0.000 1.147 193 P CA 0.893 63.951 63.100 -0.069 0.000 0.790 193 P CB 0.438 32.106 31.700 -0.053 0.000 0.780 194 E N -0.639 119.533 120.200 -0.047 0.000 2.482 194 E HA -0.002 4.348 4.350 0.000 0.000 0.196 194 E C 0.823 177.390 176.600 -0.055 0.000 1.047 194 E CA 0.145 56.521 56.400 -0.039 0.000 0.869 194 E CB -0.246 29.442 29.700 -0.020 0.000 0.836 194 E HN 0.256 nan 8.360 nan 0.000 0.520 195 S N 0.784 116.442 115.700 -0.071 0.000 2.687 195 S HA 0.163 4.633 4.470 0.000 0.000 0.283 195 S C 0.708 175.249 174.600 -0.099 0.000 1.170 195 S CA -0.767 57.379 58.200 -0.090 0.000 1.008 195 S CB 0.985 64.127 63.200 -0.098 0.000 1.026 195 S HN 0.147 nan 8.310 nan 0.000 0.541 196 N N 0.505 119.137 118.700 -0.112 0.000 2.270 196 N HA 0.197 4.937 4.740 0.000 0.000 0.198 196 N C 1.132 176.574 175.510 -0.114 0.000 1.117 196 N CA 0.369 53.355 53.050 -0.107 0.000 0.845 196 N CB -0.414 38.007 38.487 -0.111 0.000 0.980 196 N HN 1.366 nan 8.380 nan 0.000 0.486 197 G N 0.389 109.110 108.800 -0.132 0.000 2.153 197 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 197 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 197 G C -0.405 174.408 174.900 -0.146 0.000 0.994 197 G CA -0.006 45.001 45.100 -0.155 0.000 0.698 197 G HN 0.513 nan 8.290 nan 0.000 0.521 198 R N -0.345 120.074 120.500 -0.135 0.000 2.393 198 R HA 0.575 4.915 4.340 0.000 0.000 0.315 198 R C -0.453 175.771 176.300 -0.126 0.000 0.952 198 R CA -0.730 55.294 56.100 -0.126 0.000 0.842 198 R CB 2.370 32.600 30.300 -0.117 0.000 1.163 198 R HN 0.089 nan 8.270 nan 0.000 0.450 199 V N 1.655 121.493 119.914 -0.127 0.000 2.581 199 V HA 0.650 4.770 4.120 0.000 0.000 0.303 199 V C 0.496 176.516 176.094 -0.122 0.000 1.041 199 V CA -0.783 61.449 62.300 -0.113 0.000 0.907 199 V CB 1.968 33.715 31.823 -0.127 0.000 0.994 199 V HN 0.940 nan 8.190 nan 0.000 0.442 200 G N 3.395 112.150 108.800 -0.074 0.000 2.513 200 G HA2 0.697 4.657 3.960 0.000 0.000 0.317 200 G HA3 0.697 4.657 3.960 0.000 0.000 0.317 200 G C -1.062 173.872 174.900 0.057 0.000 1.277 200 G CA -0.648 44.387 45.100 -0.107 0.000 0.955 200 G HN 0.546 nan 8.290 nan 0.000 0.484 201 M N 1.616 121.263 119.600 0.078 0.000 2.364 201 M HA 0.589 5.069 4.480 0.000 0.000 0.334 201 M C -0.228 176.193 176.300 0.202 0.000 1.107 201 M CA -0.450 54.905 55.300 0.091 0.000 0.988 201 M CB 2.562 35.168 32.600 0.009 0.000 1.673 201 M HN 0.607 nan 8.290 nan 0.000 0.441 202 T N 1.654 116.260 114.554 0.088 0.000 2.762 202 T HA 0.916 5.266 4.350 0.000 0.000 0.301 202 T C -1.278 173.434 174.700 0.020 0.000 1.299 202 T CA -0.052 62.092 62.100 0.073 0.000 1.005 202 T CB 2.074 71.001 68.868 0.099 0.000 1.377 202 T HN 0.985 nan 8.240 nan 0.000 0.504 203 G N 0.892 109.718 108.800 0.042 0.000 2.352 203 G HA2 0.428 4.388 3.960 0.000 0.000 0.303 203 G HA3 0.428 4.388 3.960 0.000 0.000 0.303 203 G C -1.250 173.718 174.900 0.114 0.000 1.593 203 G CA -0.020 45.133 45.100 0.090 0.000 0.963 203 G HN 0.766 nan 8.290 nan 0.000 0.685 204 S N -0.034 115.759 115.700 0.155 0.000 2.638 204 S HA 0.859 5.329 4.470 0.000 0.000 0.298 204 S C 1.146 175.912 174.600 0.277 0.000 1.111 204 S CA 1.161 59.449 58.200 0.147 0.000 1.027 204 S CB 1.444 64.672 63.200 0.048 0.000 1.064 204 S HN 2.267 nan 8.310 nan 0.000 0.525 205 S N 1.605 117.493 115.700 0.314 0.000 4.139 205 S HA -0.318 4.152 4.470 0.000 0.000 0.603 205 S C 1.495 176.343 174.600 0.413 0.000 1.897 205 S CA 1.435 59.925 58.200 0.484 0.000 4.241 205 S CB -1.806 61.797 63.200 0.673 0.000 0.221 205 S HN 1.596 nan 8.310 nan 0.000 0.488 206 A N 0.689 123.765 122.820 0.427 0.000 2.066 206 A HA 0.043 4.363 4.320 0.000 0.000 0.218 206 A C 1.676 179.437 177.584 0.295 0.000 1.157 206 A CA 1.773 53.991 52.037 0.302 0.000 0.670 206 A CB -0.568 18.495 19.000 0.104 0.000 0.804 206 A HN 0.742 nan 8.150 nan 0.000 0.453 207 E N -0.572 119.783 120.200 0.259 0.000 2.285 207 E HA -0.031 4.319 4.350 0.000 0.000 0.194 207 E C 1.890 178.616 176.600 0.210 0.000 0.997 207 E CA 0.521 57.052 56.400 0.218 0.000 0.845 207 E CB -0.138 29.711 29.700 0.248 0.000 0.782 207 E HN 0.600 nan 8.360 nan 0.000 0.491 208 G N 0.888 109.841 108.800 0.256 0.000 2.494 208 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 208 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 208 G C 1.291 176.351 174.900 0.266 0.000 1.140 208 G CA -0.103 45.132 45.100 0.225 0.000 0.801 208 G HN 0.249 nan 8.290 nan 0.000 0.536 209 F N 3.176 123.238 119.950 0.188 0.000 2.134 209 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 209 F C 2.795 178.698 175.800 0.171 0.000 1.097 209 F CA 2.244 60.362 58.000 0.197 0.000 1.264 209 F CB -0.591 38.529 39.000 0.200 0.000 1.001 209 F HN 0.159 nan 8.300 nan 0.000 0.479 210 T N -2.043 112.492 114.554 -0.032 0.000 2.962 210 T HA -0.090 4.260 4.350 0.000 0.000 0.270 210 T C 1.900 176.545 174.700 -0.092 0.000 1.088 210 T CA 1.291 63.306 62.100 -0.142 0.000 1.127 210 T CB -1.149 67.749 68.868 0.050 0.000 0.883 210 T HN 0.184 nan 8.240 nan 0.000 0.493 211 V N 1.140 121.041 119.914 -0.022 0.000 2.346 211 V HA -0.069 4.051 4.120 0.000 0.000 0.244 211 V C 2.902 178.984 176.094 -0.020 0.000 1.037 211 V CA 1.026 63.317 62.300 -0.015 0.000 1.029 211 V CB -0.667 31.151 31.823 -0.008 0.000 0.663 211 V HN 0.368 nan 8.190 nan 0.000 0.454 212 V N -0.405 119.521 119.914 0.019 0.000 2.343 212 V HA -0.292 3.828 4.120 0.000 0.000 0.247 212 V C 2.571 178.684 176.094 0.032 0.000 1.051 212 V CA 1.861 64.230 62.300 0.115 0.000 1.036 212 V CB -0.647 31.329 31.823 0.256 0.000 0.654 212 V HN 0.398 nan 8.190 nan 0.000 0.451 213 M N -0.130 119.391 119.600 -0.131 0.000 2.159 213 M HA -0.111 4.369 4.480 0.000 0.000 0.263 213 M C 2.359 178.643 176.300 -0.026 0.000 1.063 213 M CA 2.163 57.375 55.300 -0.145 0.000 1.110 213 M CB -1.408 30.972 32.600 -0.366 0.000 1.374 213 M HN 0.424 nan 8.290 nan 0.000 0.411 214 A N -0.254 122.556 122.820 -0.016 0.000 1.969 214 A HA -0.059 4.261 4.320 0.000 0.000 0.218 214 A C 2.195 179.817 177.584 0.064 0.000 1.169 214 A CA 0.923 52.984 52.037 0.039 0.000 0.635 214 A CB -0.804 18.209 19.000 0.021 0.000 0.810 214 A HN 0.469 nan 8.150 nan 0.000 0.445 215 L N -0.222 121.034 121.223 0.054 0.000 2.456 215 L HA -0.082 4.258 4.340 0.000 0.000 0.224 215 L C 2.070 179.001 176.870 0.102 0.000 1.148 215 L CA 0.238 55.123 54.840 0.075 0.000 0.825 215 L CB -0.330 41.782 42.059 0.089 0.000 0.937 215 L HN 0.402 nan 8.230 nan 0.000 0.450 216 L N -0.922 120.361 121.223 0.100 0.000 2.141 216 L HA -0.067 4.273 4.340 0.000 0.000 0.209 216 L C 0.416 177.348 176.870 0.102 0.000 1.094 216 L CA 0.905 55.807 54.840 0.102 0.000 0.763 216 L CB -0.042 42.072 42.059 0.092 0.000 0.908 216 L HN 0.201 nan 8.230 nan 0.000 0.437 217 D N -0.692 119.781 120.400 0.122 0.000 2.634 217 D HA 0.170 4.810 4.640 0.000 0.000 0.236 217 D C -2.623 173.829 176.300 0.253 0.000 1.323 217 D CA -1.172 52.919 54.000 0.152 0.000 0.884 217 D CB 1.184 42.052 40.800 0.113 0.000 1.496 217 D HN -0.135 nan 8.370 nan 0.000 0.525 218 P HA 0.170 nan 4.420 nan 0.000 0.279 218 P C -0.093 177.300 177.300 0.155 0.000 1.252 218 P CA -0.329 62.872 63.100 0.169 0.000 0.811 218 P CB 0.887 32.623 31.700 0.060 0.000 1.035 219 H N 2.799 121.742 119.070 -0.212 0.000 2.652 219 H HA 0.101 4.657 4.556 0.000 0.000 0.349 219 H C -1.459 173.697 175.328 -0.287 0.000 1.099 219 H CA -1.302 54.381 56.048 -0.608 0.000 1.417 219 H CB 0.769 29.921 29.762 -1.017 0.000 1.457 219 H HN 0.169 nan 8.280 nan 0.000 0.568 220 P HA -0.144 nan 4.420 nan 0.000 0.218 220 P C 0.858 178.089 177.300 -0.115 0.000 1.146 220 P CA 1.865 64.817 63.100 -0.247 0.000 0.820 220 P CB 0.042 31.564 31.700 -0.297 0.000 0.778 221 A N -1.250 121.594 122.820 0.040 0.000 2.167 221 A HA -0.015 4.305 4.320 0.000 0.000 0.214 221 A C 1.086 178.627 177.584 -0.072 0.000 1.151 221 A CA 0.186 52.222 52.037 -0.001 0.000 0.735 221 A CB -1.016 17.976 19.000 -0.014 0.000 0.802 221 A HN 0.159 nan 8.150 nan 0.000 0.467 222 L N 0.954 122.134 121.223 -0.071 0.000 2.462 222 L HA 0.202 4.542 4.340 0.000 0.000 0.283 222 L C 0.856 177.639 176.870 -0.144 0.000 1.166 222 L CA 0.047 54.819 54.840 -0.112 0.000 0.964 222 L CB -0.018 41.988 42.059 -0.089 0.000 1.294 222 L HN 0.060 nan 8.230 nan 0.000 0.449 223 K N 3.044 123.338 120.400 -0.177 0.000 2.228 223 K HA 0.186 4.506 4.320 0.000 0.000 0.202 223 K C 0.189 176.560 176.600 -0.380 0.000 1.051 223 K CA 0.495 56.649 56.287 -0.223 0.000 0.960 223 K CB 0.255 32.669 32.500 -0.144 0.000 0.743 223 K HN 0.398 nan 8.250 nan 0.000 0.458 224 V N -0.502 119.161 119.914 -0.418 0.000 3.120 224 V HA 0.662 4.782 4.120 0.000 0.000 0.303 224 V C -1.961 173.886 176.094 -0.412 0.000 1.238 224 V CA -0.834 61.134 62.300 -0.554 0.000 1.008 224 V CB 2.209 33.527 31.823 -0.841 0.000 1.064 224 V HN 0.192 nan 8.190 nan 0.000 0.434 225 A N 4.003 126.719 122.820 -0.173 0.000 2.475 225 A HA 1.017 5.337 4.320 0.000 0.000 0.301 225 A C -0.531 177.170 177.584 0.194 0.000 1.059 225 A CA -0.132 51.918 52.037 0.022 0.000 0.710 225 A CB 2.091 21.044 19.000 -0.079 0.000 1.288 225 A HN 2.189 nan 8.150 nan 0.000 0.408 226 A N 2.603 125.564 122.820 0.235 0.000 2.984 226 A HA 0.698 5.018 4.320 0.000 0.000 0.320 226 A C -3.142 174.385 177.584 -0.094 0.000 1.142 226 A CA -1.255 50.824 52.037 0.069 0.000 0.772 226 A CB 0.444 19.529 19.000 0.142 0.000 1.195 226 A HN 0.421 nan 8.150 nan 0.000 0.459 227 P HA 0.333 nan 4.420 nan 0.000 0.276 227 P C -0.520 176.780 177.300 0.001 0.000 1.243 227 P CA 0.390 63.431 63.100 -0.097 0.000 0.768 227 P CB 0.760 32.350 31.700 -0.182 0.000 0.856 228 E N 1.538 121.763 120.200 0.041 0.000 2.133 228 E HA 0.271 4.621 4.350 0.000 0.000 0.274 228 E C -0.159 176.517 176.600 0.128 0.000 0.930 228 E CA -0.682 55.740 56.400 0.037 0.000 0.770 228 E CB 0.593 30.269 29.700 -0.039 0.000 1.104 228 E HN 0.279 nan 8.360 nan 0.000 0.403 229 S N 2.427 118.228 115.700 0.169 0.000 3.336 229 S HA -0.148 4.322 4.470 0.000 0.000 0.362 229 S C -2.148 172.639 174.600 0.313 0.000 0.941 229 S CA 0.082 58.429 58.200 0.245 0.000 1.297 229 S CB -1.650 61.691 63.200 0.236 0.000 0.915 229 S HN 0.463 nan 8.310 nan 0.000 0.527 230 P HA 0.346 nan 4.420 nan 0.000 0.278 230 P C -0.198 177.308 177.300 0.342 0.000 1.258 230 P CA -0.886 62.433 63.100 0.364 0.000 0.811 230 P CB 0.598 32.549 31.700 0.419 0.000 1.063 231 M N 1.884 121.700 119.600 0.359 0.000 2.319 231 M HA 0.108 4.588 4.480 0.000 0.000 0.343 231 M C 0.861 177.385 176.300 0.374 0.000 1.364 231 M CA -0.318 55.133 55.300 0.253 0.000 1.292 231 M CB 0.440 33.114 32.600 0.123 0.000 1.432 231 M HN 0.082 nan 8.290 nan 0.000 0.448 232 V N 0.397 120.502 119.914 0.319 0.000 2.521 232 V HA 0.077 4.197 4.120 0.000 0.000 0.239 232 V C 0.487 176.761 176.094 0.300 0.000 1.053 232 V CA 1.159 63.667 62.300 0.346 0.000 1.073 232 V CB 0.266 32.292 31.823 0.339 0.000 0.746 232 V HN 0.716 nan 8.190 nan 0.000 0.476 233 D N -0.300 120.229 120.400 0.214 0.000 2.358 233 D HA 0.295 4.935 4.640 0.000 0.000 0.253 233 D C 0.987 177.272 176.300 -0.025 0.000 1.288 233 D CA 0.359 54.422 54.000 0.106 0.000 0.950 233 D CB 1.499 42.250 40.800 -0.081 0.000 1.197 233 D HN 0.191 nan 8.370 nan 0.000 0.550 234 G N 1.731 110.605 108.800 0.124 0.000 2.498 234 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 234 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 234 G C 1.115 176.015 174.900 0.001 0.000 1.119 234 G CA 0.252 45.352 45.100 0.000 0.000 0.766 234 G HN 0.527 nan 8.290 nan 0.000 0.552 235 W N -0.056 121.071 121.300 -0.289 0.000 2.580 235 W HA 0.234 4.894 4.660 0.000 0.000 0.287 235 W C 2.493 178.611 176.519 -0.668 0.000 1.175 235 W CA 0.298 57.350 57.345 -0.489 0.000 1.409 235 W CB 0.177 29.226 29.460 -0.685 0.000 1.101 235 W HN -0.036 nan 8.180 nan 0.000 0.558 236 M N -0.283 118.929 119.600 -0.646 0.000 2.067 236 M HA 0.054 4.534 4.480 0.000 0.000 0.260 236 M C 1.517 176.866 176.300 -1.585 0.000 1.069 236 M CA 2.075 56.522 55.300 -1.422 0.000 1.117 236 M CB -1.478 29.812 32.600 -2.183 0.000 1.334 236 M HN 0.257 nan 8.290 nan 0.000 0.407 237 G N -1.119 106.941 108.800 -1.232 0.000 5.371 237 G HA2 0.126 4.086 3.960 0.000 0.000 0.208 237 G HA3 0.126 4.086 3.960 0.000 0.000 0.208 237 G C -0.220 174.440 174.900 -0.400 0.000 0.815 237 G CA -0.387 44.169 45.100 -0.905 0.000 0.735 237 G HN 0.198 nan 8.290 nan 0.000 0.284 238 D N 0.032 120.301 120.400 -0.219 0.000 2.976 238 D HA 0.150 4.790 4.640 0.000 0.000 0.239 238 D C 1.002 177.209 176.300 -0.156 0.000 1.198 238 D CA -0.267 53.680 54.000 -0.088 0.000 1.171 238 D CB 0.651 41.385 40.800 -0.109 0.000 1.012 238 D HN -0.113 nan 8.370 nan 0.000 0.318 239 D N -0.432 119.667 120.400 -0.501 0.000 2.123 239 D HA -0.055 4.585 4.640 0.000 0.000 0.200 239 D C 2.224 178.134 176.300 -0.651 0.000 0.976 239 D CA 0.890 54.411 54.000 -0.797 0.000 0.831 239 D CB 0.093 40.011 40.800 -1.469 0.000 0.974 239 D HN 0.398 nan 8.370 nan 0.000 0.469 240 W N -0.160 121.053 121.300 -0.144 0.000 2.526 240 W HA 0.119 4.779 4.660 0.000 0.000 0.294 240 W C 0.726 176.842 176.519 -0.672 0.000 1.181 240 W CA -0.474 56.669 57.345 -0.336 0.000 1.373 240 W CB -0.194 29.268 29.460 0.004 0.000 1.112 240 W HN -0.228 nan 8.180 nan 0.000 0.545 241 F N -1.221 118.665 119.950 -0.106 0.000 2.620 241 F HA 0.453 4.980 4.527 0.000 0.000 0.320 241 F C -0.249 175.414 175.800 -0.229 0.000 1.069 241 F CA -1.296 56.532 58.000 -0.287 0.000 0.953 241 F CB 1.327 39.822 39.000 -0.842 0.000 1.322 241 F HN -0.269 nan 8.300 nan 0.000 0.479 242 H N 1.415 120.368 119.070 -0.195 0.000 3.092 242 H HA 0.189 4.745 4.556 -0.000 0.000 0.308 242 H C -1.176 173.935 175.328 -0.361 0.000 1.047 242 H CA -0.752 55.142 56.048 -0.257 0.000 1.466 242 H CB 0.731 30.538 29.762 0.075 0.000 1.597 242 H HN 0.695 nan 8.280 nan 0.000 0.512 243 Y N 1.665 121.611 120.300 -0.589 0.000 3.589 243 Y HA -0.308 4.242 4.550 0.000 0.000 0.218 243 Y C 1.544 176.915 175.900 -0.883 0.000 1.234 243 Y CA 1.618 59.300 58.100 -0.697 0.000 1.576 243 Y CB -1.691 36.503 38.460 -0.444 0.000 1.487 243 Y HN 1.090 nan 8.280 nan 0.000 0.616 244 G N -2.070 105.916 108.800 -1.357 0.000 2.241 244 G HA2 -0.042 3.918 3.960 0.000 0.000 0.244 244 G HA3 -0.042 3.918 3.960 0.000 0.000 0.244 244 G C 0.382 175.191 174.900 -0.151 0.000 0.998 244 G CA -0.128 44.285 45.100 -1.144 0.000 0.621 244 G HN 1.571 nan 8.290 nan 0.000 0.519 245 A N 0.591 123.390 122.820 -0.036 0.000 2.396 245 A HA 0.621 4.941 4.320 0.000 0.000 0.279 245 A C 0.010 177.799 177.584 0.342 0.000 1.165 245 A CA -0.265 51.874 52.037 0.170 0.000 0.824 245 A CB 0.008 19.006 19.000 -0.002 0.000 1.100 245 A HN 1.303 nan 8.150 nan 0.000 0.516 246 F N 3.026 123.065 119.950 0.149 0.000 2.538 246 F HA 0.275 4.802 4.527 0.000 0.000 0.371 246 F C 0.838 176.484 175.800 -0.257 0.000 1.087 246 F CA 0.110 57.990 58.000 -0.201 0.000 1.250 246 F CB 0.552 39.480 39.000 -0.121 0.000 1.110 246 F HN 0.567 nan 8.300 nan 0.000 0.570 247 R N 5.988 125.658 120.500 -1.384 0.000 2.235 247 R HA 0.112 4.452 4.340 0.000 0.000 0.338 247 R C 0.955 176.143 176.300 -1.854 0.000 1.087 247 R CA -0.216 55.029 56.100 -1.426 0.000 0.948 247 R CB 0.575 30.221 30.300 -1.090 0.000 1.099 247 R HN 0.776 nan 8.270 nan 0.000 0.483 248 Q N 1.102 120.030 119.800 -1.453 0.000 2.576 248 Q HA -0.107 4.233 4.340 0.000 0.000 0.218 248 Q C 1.571 176.646 176.000 -1.542 0.000 0.983 248 Q CA 1.107 56.123 55.803 -1.311 0.000 0.920 248 Q CB 0.225 28.310 28.738 -1.089 0.000 0.973 248 Q HN 0.823 nan 8.270 nan 0.000 0.528 249 G N 0.198 107.930 108.800 -1.779 0.000 2.813 249 G HA2 0.040 4.000 3.960 0.000 0.000 0.209 249 G HA3 0.040 4.000 3.960 0.000 0.000 0.209 249 G C 1.349 175.557 174.900 -1.154 0.000 1.150 249 G CA 0.481 44.360 45.100 -2.035 0.000 0.785 249 G HN 0.369 nan 8.290 nan 0.000 0.535 250 A N 0.729 122.897 122.820 -1.088 0.000 2.019 250 A HA 0.129 4.449 4.320 0.000 0.000 0.219 250 A C 1.955 178.893 177.584 -1.078 0.000 1.164 250 A CA 0.895 52.372 52.037 -0.934 0.000 0.644 250 A CB -0.451 18.008 19.000 -0.900 0.000 0.805 250 A HN 0.246 nan 8.150 nan 0.000 0.449 251 F N 0.790 120.338 119.950 -0.670 0.000 2.126 251 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 251 F C 2.086 177.738 175.800 -0.247 0.000 1.096 251 F CA 1.173 58.932 58.000 -0.403 0.000 1.255 251 F CB -0.739 38.195 39.000 -0.110 0.000 0.997 251 F HN 0.244 nan 8.300 nan 0.000 0.479 252 D N -1.534 118.827 120.400 -0.065 0.000 2.144 252 D HA -0.204 4.436 4.640 0.000 0.000 0.200 252 D C 2.111 178.417 176.300 0.009 0.000 0.978 252 D CA 0.975 54.958 54.000 -0.027 0.000 0.833 252 D CB -0.482 40.271 40.800 -0.078 0.000 0.961 252 D HN 0.312 nan 8.370 nan 0.000 0.470 253 Y N 0.406 120.616 120.300 -0.149 0.000 2.314 253 Y HA -0.183 4.367 4.550 -0.000 0.000 0.293 253 Y C 1.931 177.958 175.900 0.211 0.000 1.129 253 Y CA 1.096 59.205 58.100 0.016 0.000 1.201 253 Y CB -0.164 38.311 38.460 0.026 0.000 0.999 253 Y HN -0.186 nan 8.280 nan 0.000 0.541 254 F N -0.938 119.102 119.950 0.149 0.000 2.113 254 F HA -0.178 4.349 4.527 0.000 0.000 0.297 254 F C 2.435 178.184 175.800 -0.085 0.000 1.103 254 F CA 1.126 59.160 58.000 0.057 0.000 1.248 254 F CB -1.374 37.653 39.000 0.046 0.000 0.999 254 F HN -0.134 nan 8.300 nan 0.000 0.475 255 V N -0.576 119.356 119.914 0.030 0.000 2.548 255 V HA -0.200 3.920 4.120 0.000 0.000 0.249 255 V C 2.471 178.598 176.094 0.054 0.000 1.055 255 V CA 1.736 64.008 62.300 -0.047 0.000 1.065 255 V CB -0.935 30.829 31.823 -0.098 0.000 0.681 255 V HN 0.452 nan 8.190 nan 0.000 0.462 256 S N -0.916 114.794 115.700 0.018 0.000 2.436 256 S HA -0.137 4.333 4.470 0.000 0.000 0.228 256 S C 1.853 176.442 174.600 -0.019 0.000 1.014 256 S CA 1.032 59.231 58.200 -0.002 0.000 0.950 256 S CB -0.058 63.131 63.200 -0.019 0.000 0.784 256 S HN 0.636 nan 8.310 nan 0.000 0.504 257 Q N -0.541 119.230 119.800 -0.048 0.000 2.392 257 Q HA 0.331 4.671 4.340 0.000 0.000 0.219 257 Q C 1.005 177.046 176.000 0.069 0.000 0.895 257 Q CA 0.436 56.214 55.803 -0.041 0.000 0.929 257 Q CB 0.304 28.948 28.738 -0.157 0.000 1.077 257 Q HN 0.609 nan 8.270 nan 0.000 0.532 258 M N -0.542 119.175 119.600 0.196 0.000 2.496 258 M HA 0.142 4.622 4.480 0.000 0.000 0.330 258 M C 0.999 177.478 176.300 0.298 0.000 1.133 258 M CA 0.097 55.574 55.300 0.295 0.000 0.964 258 M CB 0.775 33.610 32.600 0.392 0.000 1.401 258 M HN -0.116 nan 8.290 nan 0.000 0.520 259 T N 0.836 115.529 114.554 0.232 0.000 2.896 259 T HA 0.247 4.597 4.350 0.000 0.000 0.263 259 T C 0.796 175.509 174.700 0.021 0.000 1.050 259 T CA 1.006 63.206 62.100 0.166 0.000 1.140 259 T CB 0.222 69.185 68.868 0.159 0.000 0.877 259 T HN 0.493 nan 8.240 nan 0.000 0.457 260 A N -0.183 122.624 122.820 -0.022 0.000 2.567 260 A HA 0.712 5.032 4.320 0.000 0.000 0.289 260 A C 0.819 178.310 177.584 -0.154 0.000 1.177 260 A CA -0.663 51.326 52.037 -0.081 0.000 0.694 260 A CB 0.801 19.746 19.000 -0.092 0.000 1.292 260 A HN 0.044 nan 8.150 nan 0.000 0.425 261 R N -0.489 119.906 120.500 -0.176 0.000 2.081 261 R HA -0.026 4.314 4.340 0.000 0.000 0.235 261 R C 1.312 177.307 176.300 -0.507 0.000 1.131 261 R CA 2.055 58.009 56.100 -0.243 0.000 0.960 261 R CB -0.400 29.805 30.300 -0.158 0.000 0.856 261 R HN 0.855 nan 8.270 nan 0.000 0.436 262 G N -0.984 107.500 108.800 -0.528 0.000 2.975 262 G HA2 0.348 4.308 3.960 0.000 0.000 0.159 262 G HA3 0.348 4.308 3.960 0.000 0.000 0.159 262 G C -0.285 174.152 174.900 -0.772 0.000 1.525 262 G CA -0.163 44.371 45.100 -0.943 0.000 1.075 262 G HN 0.409 nan 8.290 nan 0.000 0.574 263 G N -1.486 107.127 108.800 -0.312 0.000 2.569 263 G HA2 0.529 4.489 3.960 0.000 0.000 0.249 263 G HA3 0.529 4.489 3.960 0.000 0.000 0.249 263 G C 0.006 174.874 174.900 -0.053 0.000 1.216 263 G CA 0.528 45.600 45.100 -0.046 0.000 0.845 263 G HN 0.964 nan 8.290 nan 0.000 0.568 264 G N -0.309 108.488 108.800 -0.004 0.000 2.733 264 G HA2 0.543 4.503 3.960 0.000 0.000 0.288 264 G HA3 0.543 4.503 3.960 0.000 0.000 0.288 264 G C -0.849 174.065 174.900 0.024 0.000 1.373 264 G CA -0.768 44.338 45.100 0.010 0.000 0.895 264 G HN 0.580 nan 8.290 nan 0.000 0.479 265 N N -0.606 118.110 118.700 0.028 0.000 2.502 265 N HA 0.370 5.110 4.740 0.000 0.000 0.280 265 N C -0.999 174.523 175.510 0.020 0.000 1.223 265 N CA -0.431 52.632 53.050 0.022 0.000 0.966 265 N CB 1.997 40.493 38.487 0.015 0.000 1.203 265 N HN 0.405 nan 8.380 nan 0.000 0.565 266 D N 0.111 120.520 120.400 0.014 0.000 2.411 266 D HA 0.370 5.010 4.640 0.000 0.000 0.251 266 D C -0.079 176.226 176.300 0.008 0.000 1.201 266 D CA -0.158 53.850 54.000 0.014 0.000 0.996 266 D CB 0.900 41.708 40.800 0.014 0.000 1.101 266 D HN 0.276 nan 8.370 nan 0.000 0.504 267 I N 2.238 122.817 120.570 0.015 0.000 2.352 267 I HA 0.181 4.351 4.170 0.000 0.000 0.290 267 I C -1.882 174.230 176.117 -0.008 0.000 1.036 267 I CA -1.639 59.656 61.300 -0.008 0.000 1.336 267 I CB 0.912 38.918 38.000 0.010 0.000 1.407 267 I HN 0.119 nan 8.210 nan 0.000 0.497 268 P HA 0.144 nan 4.420 nan 0.000 0.267 268 P C -0.731 176.544 177.300 -0.042 0.000 1.205 268 P CA -0.166 62.913 63.100 -0.035 0.000 0.765 268 P CB 0.469 32.140 31.700 -0.048 0.000 0.828 269 R N 2.414 122.904 120.500 -0.016 0.000 2.720 269 R HA 0.362 4.702 4.340 0.000 0.000 0.272 269 R C 1.079 177.369 176.300 -0.017 0.000 0.991 269 R CA -0.818 55.279 56.100 -0.004 0.000 1.010 269 R CB 1.257 31.574 30.300 0.028 0.000 1.141 269 R HN 0.374 nan 8.270 nan 0.000 0.494 270 R N 0.262 120.754 120.500 -0.014 0.000 2.075 270 R HA 0.076 4.416 4.340 0.000 0.000 0.220 270 R C 0.103 176.404 176.300 0.003 0.000 1.118 270 R CA 1.321 57.413 56.100 -0.014 0.000 0.986 270 R CB 0.193 30.482 30.300 -0.019 0.000 0.884 270 R HN 0.602 nan 8.270 nan 0.000 0.439 271 D N -1.544 118.868 120.400 0.019 0.000 2.299 271 D HA 0.299 4.939 4.640 0.000 0.000 0.243 271 D C -0.072 176.239 176.300 0.019 0.000 0.982 271 D CA 0.126 54.142 54.000 0.026 0.000 0.924 271 D CB 2.224 43.053 40.800 0.048 0.000 1.238 271 D HN 0.227 nan 8.370 nan 0.000 0.484 272 A N 1.837 124.663 122.820 0.011 0.000 2.066 272 A HA -0.046 4.274 4.320 0.000 0.000 0.218 272 A C 0.747 178.320 177.584 -0.018 0.000 1.157 272 A CA 0.851 52.883 52.037 -0.009 0.000 0.670 272 A CB 0.064 19.057 19.000 -0.010 0.000 0.804 272 A HN 0.481 nan 8.150 nan 0.000 0.453 273 D N -0.546 119.866 120.400 0.020 0.000 2.280 273 D HA 0.299 4.939 4.640 0.000 0.000 0.236 273 D C -0.246 176.106 176.300 0.087 0.000 1.082 273 D CA -0.479 53.548 54.000 0.045 0.000 0.834 273 D CB 0.930 41.787 40.800 0.094 0.000 1.100 273 D HN -0.010 nan 8.370 nan 0.000 0.486 274 D N 2.345 122.767 120.400 0.036 0.000 2.363 274 D HA -0.129 4.511 4.640 0.000 0.000 0.220 274 D C 1.167 177.596 176.300 0.216 0.000 0.994 274 D CA 0.427 54.494 54.000 0.112 0.000 0.890 274 D CB 0.059 40.824 40.800 -0.058 0.000 0.906 274 D HN 0.557 nan 8.370 nan 0.000 0.530 275 Y N 1.123 121.487 120.300 0.106 0.000 2.220 275 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 275 Y C 2.178 178.275 175.900 0.329 0.000 1.129 275 Y CA 1.444 59.680 58.100 0.226 0.000 1.161 275 Y CB -0.138 38.457 38.460 0.225 0.000 0.997 275 Y HN -0.151 nan 8.280 nan 0.000 0.522 276 T N 0.673 115.475 114.554 0.414 0.000 2.770 276 T HA -0.136 4.214 4.350 0.000 0.000 0.263 276 T C 1.634 176.454 174.700 0.200 0.000 1.039 276 T CA 1.324 63.594 62.100 0.284 0.000 1.142 276 T CB -0.294 68.699 68.868 0.208 0.000 0.868 276 T HN 0.332 nan 8.240 nan 0.000 0.435 277 N N 1.003 119.810 118.700 0.178 0.000 2.043 277 N HA -0.047 4.693 4.740 0.000 0.000 0.193 277 N C 1.593 177.158 175.510 0.091 0.000 1.037 277 N CA 1.315 54.433 53.050 0.114 0.000 0.851 277 N CB -0.579 37.956 38.487 0.079 0.000 1.027 277 N HN 0.349 nan 8.380 nan 0.000 0.422 278 F N 0.515 120.517 119.950 0.085 0.000 2.206 278 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 278 F C 2.155 178.113 175.800 0.263 0.000 1.090 278 F CA 0.215 58.270 58.000 0.091 0.000 1.323 278 F CB -0.393 38.491 39.000 -0.193 0.000 1.028 278 F HN -0.010 nan 8.300 nan 0.000 0.492 279 L N 0.447 121.928 121.223 0.429 0.000 2.093 279 L HA -0.150 4.190 4.340 0.000 0.000 0.208 279 L C 2.149 179.044 176.870 0.042 0.000 1.085 279 L CA 1.835 56.750 54.840 0.125 0.000 0.755 279 L CB -0.683 41.333 42.059 -0.073 0.000 0.904 279 L HN -0.031 nan 8.230 nan 0.000 0.435 280 K N -1.022 119.429 120.400 0.084 0.000 2.148 280 K HA -0.030 4.290 4.320 0.000 0.000 0.204 280 K C 1.980 178.613 176.600 0.054 0.000 1.050 280 K CA 1.048 57.364 56.287 0.048 0.000 0.942 280 K CB -0.149 32.383 32.500 0.053 0.000 0.724 280 K HN 0.439 nan 8.250 nan 0.000 0.446 281 A N 0.498 123.380 122.820 0.105 0.000 1.969 281 A HA 0.053 4.373 4.320 0.000 0.000 0.218 281 A C 1.500 179.162 177.584 0.130 0.000 1.169 281 A CA 1.898 54.007 52.037 0.120 0.000 0.635 281 A CB -0.393 18.739 19.000 0.220 0.000 0.810 281 A HN 0.471 nan 8.150 nan 0.000 0.445 282 G N -1.131 107.742 108.800 0.121 0.000 4.045 282 G HA2 -0.193 3.767 3.960 0.000 0.000 0.261 282 G HA3 -0.193 3.767 3.960 0.000 0.000 0.261 282 G C 0.743 175.759 174.900 0.193 0.000 1.772 282 G CA 0.758 45.897 45.100 0.066 0.000 1.264 282 G HN 1.764 nan 8.290 nan 0.000 0.609 283 S N 0.959 116.856 115.700 0.328 0.000 2.730 283 S HA 0.807 5.277 4.470 0.000 0.000 0.284 283 S C 1.558 176.459 174.600 0.501 0.000 1.153 283 S CA 0.555 59.025 58.200 0.450 0.000 0.995 283 S CB 1.711 65.171 63.200 0.434 0.000 1.058 283 S HN 2.085 nan 8.310 nan 0.000 0.552 284 A N 0.786 123.964 122.820 0.597 0.000 1.930 284 A HA 0.214 4.534 4.320 0.000 0.000 0.217 284 A C 2.100 180.070 177.584 0.645 0.000 1.175 284 A CA 1.462 53.955 52.037 0.761 0.000 0.627 284 A CB -1.723 17.785 19.000 0.847 0.000 0.815 284 A HN 1.140 nan 8.150 nan 0.000 0.443 285 G N -1.246 107.928 108.800 0.623 0.000 2.422 285 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 285 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 285 G C 1.818 176.887 174.900 0.282 0.000 1.140 285 G CA 1.257 46.681 45.100 0.541 0.000 0.775 285 G HN 0.489 nan 8.290 nan 0.000 0.545 286 S N -0.612 115.249 115.700 0.269 0.000 2.406 286 S HA -0.016 4.454 4.470 0.000 0.000 0.228 286 S C 1.893 176.530 174.600 0.062 0.000 1.020 286 S CA 0.784 59.078 58.200 0.156 0.000 0.965 286 S CB -0.295 63.014 63.200 0.181 0.000 0.798 286 S HN 0.400 nan 8.310 nan 0.000 0.488 287 F N 2.120 122.035 119.950 -0.059 0.000 2.163 287 F HA 0.101 4.628 4.527 -0.000 0.000 0.297 287 F C 2.227 177.763 175.800 -0.441 0.000 1.094 287 F CA 1.109 58.967 58.000 -0.235 0.000 1.290 287 F CB -0.656 38.213 39.000 -0.218 0.000 1.017 287 F HN 0.222 nan 8.300 nan 0.000 0.483 288 A N -0.413 122.119 122.820 -0.479 0.000 1.908 288 A HA -0.190 4.130 4.320 0.000 0.000 0.218 288 A C 2.173 179.494 177.584 -0.438 0.000 1.181 288 A CA 2.366 53.890 52.037 -0.855 0.000 0.627 288 A CB -1.435 16.854 19.000 -1.186 0.000 0.818 288 A HN 0.434 nan 8.150 nan 0.000 0.445 289 T N -0.294 114.131 114.554 -0.215 0.000 2.777 289 T HA -0.154 4.196 4.350 0.000 0.000 0.266 289 T C 2.038 176.624 174.700 -0.189 0.000 1.040 289 T CA 1.700 63.725 62.100 -0.125 0.000 1.141 289 T CB -0.232 68.610 68.868 -0.043 0.000 0.868 289 T HN 0.610 nan 8.240 nan 0.000 0.444 290 Q N 0.175 119.816 119.800 -0.265 0.000 2.291 290 Q HA 0.104 4.444 4.340 0.000 0.000 0.205 290 Q C 2.185 177.954 176.000 -0.384 0.000 0.970 290 Q CA 1.008 56.628 55.803 -0.304 0.000 0.876 290 Q CB -0.080 28.448 28.738 -0.350 0.000 0.935 290 Q HN 0.506 nan 8.270 nan 0.000 0.455 291 A N -0.595 121.926 122.820 -0.498 0.000 2.275 291 A HA 0.340 4.660 4.320 0.000 0.000 0.212 291 A C 1.339 178.774 177.584 -0.248 0.000 1.201 291 A CA 0.601 52.366 52.037 -0.453 0.000 0.843 291 A CB -0.060 18.569 19.000 -0.618 0.000 0.873 291 A HN 0.388 nan 8.150 nan 0.000 0.492 292 G N -0.916 107.774 108.800 -0.184 0.000 2.147 292 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 292 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 292 G C 0.604 175.538 174.900 0.056 0.000 1.005 292 G CA 0.495 45.565 45.100 -0.051 0.000 0.713 292 G HN 0.455 nan 8.290 nan 0.000 0.515 293 L N -0.196 120.988 121.223 -0.066 0.000 2.552 293 L HA 0.140 4.480 4.340 0.000 0.000 0.227 293 L C 2.098 179.139 176.870 0.285 0.000 1.146 293 L CA 0.728 55.566 54.840 -0.003 0.000 0.858 293 L CB 0.010 41.798 42.059 -0.452 0.000 0.969 293 L HN 0.084 nan 8.230 nan 0.000 0.451 294 D N 0.056 120.576 120.400 0.201 0.000 2.309 294 D HA -0.193 4.447 4.640 0.000 0.000 0.212 294 D C 1.962 178.346 176.300 0.141 0.000 0.968 294 D CA 0.835 54.953 54.000 0.196 0.000 0.882 294 D CB 0.124 40.956 40.800 0.053 0.000 0.918 294 D HN 0.559 nan 8.370 nan 0.000 0.503 295 Q N -0.708 119.189 119.800 0.160 0.000 2.360 295 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 295 Q C -0.326 175.680 176.000 0.011 0.000 0.915 295 Q CA -0.034 55.795 55.803 0.044 0.000 0.943 295 Q CB -0.049 28.670 28.738 -0.030 0.000 1.064 295 Q HN 0.186 nan 8.270 nan 0.000 0.511 296 Y N 1.855 122.198 120.300 0.071 0.000 2.425 296 Y HA 0.260 4.810 4.550 -0.000 0.000 0.347 296 Y C -1.598 174.339 175.900 0.062 0.000 0.976 296 Y CA -2.487 55.662 58.100 0.083 0.000 1.190 296 Y CB 1.402 39.940 38.460 0.129 0.000 1.136 296 Y HN 0.043 nan 8.280 nan 0.000 0.517 297 P HA -0.268 nan 4.420 nan 0.000 0.216 297 P C 1.646 178.975 177.300 0.049 0.000 1.154 297 P CA 1.476 64.604 63.100 0.047 0.000 0.865 297 P CB 0.037 31.755 31.700 0.031 0.000 0.789 298 F N -1.061 118.857 119.950 -0.053 0.000 2.186 298 F HA -0.122 4.405 4.527 0.000 0.000 0.299 298 F C 2.227 177.931 175.800 -0.160 0.000 1.090 298 F CA 1.121 59.029 58.000 -0.153 0.000 1.307 298 F CB -0.764 38.069 39.000 -0.279 0.000 1.019 298 F HN 0.011 nan 8.300 nan 0.000 0.489 299 W N 1.125 122.229 121.300 -0.327 0.000 2.388 299 W HA -0.190 4.470 4.660 0.000 0.000 0.294 299 W C 1.908 178.289 176.519 -0.230 0.000 1.212 299 W CA 1.254 58.427 57.345 -0.287 0.000 1.271 299 W CB -0.378 29.059 29.460 -0.039 0.000 1.126 299 W HN 0.129 nan 8.180 nan 0.000 0.535 300 Q N 0.280 119.858 119.800 -0.371 0.000 2.135 300 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 300 Q C 2.354 178.065 176.000 -0.483 0.000 0.981 300 Q CA 1.930 57.451 55.803 -0.470 0.000 0.856 300 Q CB -0.190 28.397 28.738 -0.253 0.000 0.902 300 Q HN 0.307 nan 8.270 nan 0.000 0.425 301 R N -0.154 120.058 120.500 -0.479 0.000 2.075 301 R HA -0.017 4.323 4.340 0.000 0.000 0.226 301 R C 2.251 178.191 176.300 -0.599 0.000 1.114 301 R CA 1.170 56.918 56.100 -0.586 0.000 0.972 301 R CB -0.290 29.603 30.300 -0.678 0.000 0.869 301 R HN 0.314 nan 8.270 nan 0.000 0.437 302 M N 0.389 119.665 119.600 -0.540 0.000 2.117 302 M HA -0.195 4.285 4.480 0.000 0.000 0.262 302 M C 2.382 178.571 176.300 -0.184 0.000 1.065 302 M CA 1.682 56.914 55.300 -0.114 0.000 1.114 302 M CB -0.280 32.332 32.600 0.020 0.000 1.361 302 M HN 0.193 nan 8.290 nan 0.000 0.408 303 H N 0.030 118.551 119.070 -0.915 0.000 2.421 303 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 303 H C 1.565 176.636 175.328 -0.428 0.000 1.087 303 H CA 1.797 57.217 56.048 -1.047 0.000 1.330 303 H CB 0.158 29.008 29.762 -1.520 0.000 1.388 303 H HN 0.537 nan 8.280 nan 0.000 0.526 304 A N 0.216 122.807 122.820 -0.380 0.000 2.132 304 A HA -0.015 4.305 4.320 0.000 0.000 0.213 304 A C 0.419 177.665 177.584 -0.563 0.000 1.154 304 A CA 0.238 51.999 52.037 -0.460 0.000 0.753 304 A CB -0.007 18.647 19.000 -0.577 0.000 0.826 304 A HN 0.439 nan 8.150 nan 0.000 0.469 305 H N -0.344 118.677 119.070 -0.082 0.000 2.340 305 H HA 0.209 4.765 4.556 -0.000 0.000 0.233 305 H C -2.114 173.488 175.328 0.456 0.000 1.435 305 H CA -1.514 54.599 56.048 0.108 0.000 1.389 305 H CB 0.726 30.443 29.762 -0.076 0.000 1.491 305 H HN 0.348 nan 8.280 nan 0.000 0.518 306 P HA 0.015 nan 4.420 nan 0.000 0.224 306 P C 0.767 178.338 177.300 0.452 0.000 1.157 306 P CA 0.469 63.837 63.100 0.447 0.000 0.799 306 P CB 0.733 32.602 31.700 0.281 0.000 0.809 307 A N -0.561 122.496 122.820 0.396 0.000 2.256 307 A HA 0.314 4.634 4.320 0.000 0.000 0.318 307 A C -0.588 176.813 177.584 -0.305 0.000 1.103 307 A CA -0.526 51.646 52.037 0.224 0.000 0.860 307 A CB -0.212 18.987 19.000 0.332 0.000 1.182 307 A HN 0.001 nan 8.150 nan 0.000 0.501 308 Y N 2.071 121.662 120.300 -1.181 0.000 2.889 308 Y HA 0.165 4.715 4.550 -0.000 0.000 0.367 308 Y C 0.186 175.850 175.900 -0.393 0.000 1.197 308 Y CA -1.109 56.227 58.100 -1.273 0.000 1.993 308 Y CB -1.136 36.362 38.460 -1.603 0.000 2.112 308 Y HN 0.762 nan 8.280 nan 0.000 0.413 309 D N -0.262 120.021 120.400 -0.194 0.000 2.453 309 D HA 0.232 4.872 4.640 0.000 0.000 0.282 309 D C 1.576 177.736 176.300 -0.234 0.000 1.222 309 D CA 0.110 54.031 54.000 -0.131 0.000 1.079 309 D CB -0.069 40.751 40.800 0.033 0.000 1.128 309 D HN 0.159 nan 8.370 nan 0.000 0.568 310 A N -1.114 121.610 122.820 -0.160 0.000 2.024 310 A HA -0.112 4.208 4.320 0.000 0.000 0.220 310 A C 1.921 179.359 177.584 -0.244 0.000 1.164 310 A CA 1.171 53.100 52.037 -0.181 0.000 0.643 310 A CB -1.197 17.738 19.000 -0.107 0.000 0.806 310 A HN 0.519 nan 8.150 nan 0.000 0.451 311 F N -1.240 118.394 119.950 -0.528 0.000 2.186 311 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 311 F C 1.780 177.201 175.800 -0.632 0.000 1.090 311 F CA 1.430 58.982 58.000 -0.746 0.000 1.307 311 F CB -0.282 37.870 39.000 -1.412 0.000 1.019 311 F HN 0.401 nan 8.300 nan 0.000 0.489 312 W N 0.095 121.183 121.300 -0.352 0.000 2.576 312 W HA 0.055 4.715 4.660 -0.000 0.000 0.275 312 W C 2.465 178.700 176.519 -0.474 0.000 1.241 312 W CA 0.354 57.485 57.345 -0.356 0.000 1.328 312 W CB -0.509 28.810 29.460 -0.234 0.000 1.092 312 W HN -0.075 nan 8.180 nan 0.000 0.586 313 Q N -0.064 119.440 119.800 -0.493 0.000 2.124 313 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 313 Q C 2.338 178.229 176.000 -0.182 0.000 0.977 313 Q CA 1.476 57.003 55.803 -0.461 0.000 0.850 313 Q CB -0.660 27.808 28.738 -0.450 0.000 0.901 313 Q HN 0.342 nan 8.270 nan 0.000 0.429 314 G N -0.264 108.422 108.800 -0.191 0.000 2.848 314 G HA2 -0.156 3.804 3.960 0.000 0.000 0.208 314 G HA3 -0.156 3.804 3.960 0.000 0.000 0.208 314 G C 0.893 175.743 174.900 -0.085 0.000 1.152 314 G CA 0.054 45.077 45.100 -0.127 0.000 0.789 314 G HN 0.255 nan 8.290 nan 0.000 0.531 315 Q N -0.735 119.031 119.800 -0.057 0.000 2.189 315 Q HA 0.322 4.662 4.340 0.000 0.000 0.223 315 Q C 0.866 176.977 176.000 0.186 0.000 0.828 315 Q CA -0.338 55.499 55.803 0.057 0.000 0.967 315 Q CB 1.135 29.883 28.738 0.017 0.000 1.139 315 Q HN 0.323 nan 8.270 nan 0.000 0.497 316 A N 1.449 124.367 122.820 0.163 0.000 2.545 316 A HA 0.142 4.462 4.320 0.000 0.000 0.297 316 A C 0.990 178.696 177.584 0.204 0.000 1.340 316 A CA -0.005 52.164 52.037 0.219 0.000 1.016 316 A CB -0.296 18.841 19.000 0.228 0.000 1.122 316 A HN 0.384 nan 8.150 nan 0.000 0.537 317 L N 1.233 122.601 121.223 0.241 0.000 2.265 317 L HA -0.170 4.170 4.340 0.000 0.000 0.215 317 L C 2.030 179.020 176.870 0.199 0.000 1.117 317 L CA 1.342 56.319 54.840 0.228 0.000 0.782 317 L CB -0.478 41.749 42.059 0.280 0.000 0.914 317 L HN 0.803 nan 8.230 nan 0.000 0.441 318 D N 0.164 120.684 120.400 0.200 0.000 2.149 318 D HA -0.197 4.443 4.640 0.000 0.000 0.201 318 D C 1.930 178.306 176.300 0.127 0.000 0.972 318 D CA 1.103 55.190 54.000 0.144 0.000 0.835 318 D CB -0.143 40.761 40.800 0.174 0.000 0.966 318 D HN 0.123 nan 8.370 nan 0.000 0.476 319 K N 0.149 120.639 120.400 0.149 0.000 2.103 319 K HA 0.169 4.489 4.320 0.000 0.000 0.204 319 K C 2.284 178.944 176.600 0.101 0.000 1.052 319 K CA 0.402 56.762 56.287 0.122 0.000 0.945 319 K CB -0.110 32.469 32.500 0.132 0.000 0.722 319 K HN 0.192 nan 8.250 nan 0.000 0.443 320 I N 0.026 120.662 120.570 0.110 0.000 2.233 320 I HA -0.213 3.957 4.170 0.000 0.000 0.243 320 I C 1.954 178.133 176.117 0.103 0.000 1.093 320 I CA 0.569 61.928 61.300 0.098 0.000 1.380 320 I CB -0.143 37.917 38.000 0.101 0.000 1.067 320 I HN 0.084 nan 8.210 nan 0.000 0.413 321 L N 1.258 122.556 121.223 0.125 0.000 2.083 321 L HA -0.115 4.225 4.340 0.000 0.000 0.209 321 L C 2.453 179.392 176.870 0.114 0.000 1.083 321 L CA 1.992 56.916 54.840 0.139 0.000 0.752 321 L CB -0.742 41.436 42.059 0.198 0.000 0.899 321 L HN 0.188 nan 8.230 nan 0.000 0.433 322 A N -1.571 121.303 122.820 0.089 0.000 2.066 322 A HA -0.189 4.131 4.320 0.000 0.000 0.218 322 A C 2.212 179.830 177.584 0.056 0.000 1.157 322 A CA 1.426 53.500 52.037 0.061 0.000 0.670 322 A CB -0.402 18.621 19.000 0.038 0.000 0.804 322 A HN 0.609 nan 8.150 nan 0.000 0.453 323 Q N -1.069 118.769 119.800 0.063 0.000 2.331 323 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 323 Q C 2.031 178.065 176.000 0.056 0.000 0.944 323 Q CA 0.461 56.297 55.803 0.054 0.000 0.892 323 Q CB 0.148 28.918 28.738 0.055 0.000 0.983 323 Q HN 0.441 nan 8.270 nan 0.000 0.482 324 R N 0.634 121.174 120.500 0.067 0.000 2.161 324 R HA 0.057 4.397 4.340 0.000 0.000 0.213 324 R C -0.056 176.282 176.300 0.064 0.000 1.055 324 R CA 0.379 56.520 56.100 0.067 0.000 0.996 324 R CB 0.046 30.393 30.300 0.079 0.000 0.901 324 R HN 0.100 nan 8.270 nan 0.000 0.456 325 K N 1.405 121.845 120.400 0.067 0.000 4.387 325 K HA -0.104 4.216 4.320 0.000 0.000 0.290 325 K C -2.331 174.309 176.600 0.066 0.000 0.936 325 K CA 0.076 56.401 56.287 0.062 0.000 0.890 325 K CB -0.925 31.604 32.500 0.047 0.000 1.617 325 K HN 0.267 nan 8.250 nan 0.000 0.437 326 P HA 0.052 nan 4.420 nan 0.000 0.274 326 P C 0.489 177.825 177.300 0.060 0.000 1.237 326 P CA -0.059 63.087 63.100 0.076 0.000 0.793 326 P CB 0.851 32.611 31.700 0.100 0.000 0.977 327 T N -3.373 111.202 114.554 0.036 0.000 3.132 327 T HA 0.221 4.571 4.350 0.000 0.000 0.274 327 T C 0.342 175.028 174.700 -0.024 0.000 1.011 327 T CA -0.260 61.850 62.100 0.017 0.000 0.899 327 T CB -0.387 68.488 68.868 0.012 0.000 1.089 327 T HN 0.088 nan 8.240 nan 0.000 0.543 328 V N 3.763 123.659 119.914 -0.030 0.000 2.406 328 V HA 0.365 4.485 4.120 0.000 0.000 0.272 328 V C -2.318 173.716 176.094 -0.099 0.000 1.043 328 V CA -2.218 60.019 62.300 -0.104 0.000 0.915 328 V CB 1.081 32.849 31.823 -0.092 0.000 0.988 328 V HN 0.217 nan 8.190 nan 0.000 0.466 329 P HA 0.098 nan 4.420 nan 0.000 0.261 329 P C -0.491 176.854 177.300 0.076 0.000 1.183 329 P CA 0.627 63.665 63.100 -0.102 0.000 0.761 329 P CB 0.273 31.628 31.700 -0.574 0.000 0.785 330 M N 2.918 122.649 119.600 0.217 0.000 2.598 330 M HA 0.467 4.947 4.480 0.000 0.000 0.317 330 M C -0.366 175.994 176.300 0.099 0.000 1.179 330 M CA -0.571 54.780 55.300 0.084 0.000 0.936 330 M CB 2.140 34.693 32.600 -0.079 0.000 1.713 330 M HN 0.135 nan 8.290 nan 0.000 0.460 331 L N 2.312 123.488 121.223 -0.079 0.000 2.492 331 L HA 0.405 4.745 4.340 0.000 0.000 0.258 331 L C -1.850 174.914 176.870 -0.178 0.000 1.028 331 L CA -0.244 54.528 54.840 -0.113 0.000 0.900 331 L CB 0.814 42.848 42.059 -0.041 0.000 1.191 331 L HN 0.780 nan 8.230 nan 0.000 0.459 332 W N 3.570 124.877 121.300 0.013 0.000 2.238 332 W HA 0.365 5.025 4.660 0.000 0.000 0.321 332 W C 0.621 177.063 176.519 -0.129 0.000 1.293 332 W CA 0.074 57.414 57.345 -0.008 0.000 1.204 332 W CB 0.834 30.330 29.460 0.060 0.000 1.167 332 W HN 0.322 nan 8.180 nan 0.000 0.553 333 E N 3.228 123.503 120.200 0.124 0.000 2.331 333 E HA 0.322 4.672 4.350 0.000 0.000 0.275 333 E C -1.282 175.356 176.600 0.063 0.000 0.895 333 E CA -0.705 55.685 56.400 -0.017 0.000 0.753 333 E CB 2.244 31.845 29.700 -0.166 0.000 1.216 333 E HN 0.672 nan 8.360 nan 0.000 0.434 334 Q N 1.317 121.143 119.800 0.043 0.000 2.578 334 Q HA 0.637 4.977 4.340 0.000 0.000 0.284 334 Q C -0.960 175.087 176.000 0.078 0.000 0.960 334 Q CA -1.085 54.773 55.803 0.091 0.000 0.809 334 Q CB 0.857 29.646 28.738 0.085 0.000 1.462 334 Q HN 0.470 nan 8.270 nan 0.000 0.392 335 G N 0.809 109.688 108.800 0.131 0.000 2.448 335 G HA2 0.420 4.380 3.960 0.000 0.000 0.285 335 G HA3 0.420 4.380 3.960 0.000 0.000 0.285 335 G C 0.212 175.045 174.900 -0.111 0.000 1.176 335 G CA -0.906 44.239 45.100 0.074 0.000 0.852 335 G HN 0.629 nan 8.290 nan 0.000 0.530 336 L N 0.032 121.060 121.223 -0.325 0.000 2.275 336 L HA 0.052 4.392 4.340 0.000 0.000 0.215 336 L C 1.008 177.569 176.870 -0.515 0.000 1.119 336 L CA 0.630 55.156 54.840 -0.524 0.000 0.790 336 L CB 0.052 41.588 42.059 -0.870 0.000 0.919 336 L HN 0.527 nan 8.230 nan 0.000 0.443 337 W N -0.108 121.116 121.300 -0.127 0.000 1.903 337 W HA 0.213 4.873 4.660 -0.000 0.000 0.349 337 W C -0.041 176.413 176.519 -0.107 0.000 0.814 337 W CA -0.944 56.319 57.345 -0.137 0.000 2.728 337 W CB 0.079 29.447 29.460 -0.154 0.000 1.621 337 W HN -0.073 nan 8.180 nan 0.000 0.644 338 D N 2.494 122.959 120.400 0.109 0.000 2.348 338 D HA -0.046 4.594 4.640 0.000 0.000 0.259 338 D C 1.659 178.005 176.300 0.078 0.000 1.296 338 D CA 0.535 54.620 54.000 0.141 0.000 0.931 338 D CB 1.021 41.927 40.800 0.177 0.000 1.067 338 D HN 0.186 nan 8.370 nan 0.000 0.503 339 Q N 2.693 122.483 119.800 -0.017 0.000 2.482 339 Q HA -0.074 4.266 4.340 0.000 0.000 0.209 339 Q C 0.264 176.264 176.000 -0.001 0.000 0.961 339 Q CA 1.001 56.725 55.803 -0.132 0.000 0.945 339 Q CB 0.285 28.728 28.738 -0.491 0.000 1.012 339 Q HN 0.578 nan 8.270 nan 0.000 0.515 340 E N 0.068 120.256 120.200 -0.020 0.000 2.391 340 E HA 0.110 4.460 4.350 0.000 0.000 0.206 340 E C -0.253 176.276 176.600 -0.119 0.000 0.851 340 E CA 0.129 56.435 56.400 -0.157 0.000 1.059 340 E CB 0.749 30.080 29.700 -0.615 0.000 1.065 340 E HN 0.274 nan 8.360 nan 0.000 0.512 341 D N 0.683 121.102 120.400 0.031 0.000 2.656 341 D HA 0.108 4.748 4.640 0.000 0.000 0.303 341 D C 0.327 176.746 176.300 0.198 0.000 1.199 341 D CA -0.014 54.062 54.000 0.128 0.000 0.797 341 D CB 1.132 42.041 40.800 0.182 0.000 1.170 341 D HN 0.003 nan 8.370 nan 0.000 0.509 342 M N 0.155 119.876 119.600 0.203 0.000 2.254 342 M HA -0.001 4.479 4.480 0.000 0.000 0.265 342 M C 1.686 178.112 176.300 0.210 0.000 1.066 342 M CA 1.356 56.768 55.300 0.187 0.000 1.123 342 M CB 0.062 32.786 32.600 0.207 0.000 1.388 342 M HN 0.404 nan 8.290 nan 0.000 0.425 343 W N 0.481 121.792 121.300 0.019 0.000 2.407 343 W HA -0.013 4.647 4.660 -0.000 0.000 0.305 343 W C 1.736 178.354 176.519 0.165 0.000 1.196 343 W CA 1.696 59.075 57.345 0.058 0.000 1.311 343 W CB -0.999 28.344 29.460 -0.196 0.000 1.135 343 W HN 0.342 nan 8.180 nan 0.000 0.514 344 G N 1.478 110.489 108.800 0.352 0.000 3.017 344 G HA2 -0.453 3.507 3.960 0.000 0.000 0.232 344 G HA3 -0.453 3.507 3.960 0.000 0.000 0.232 344 G C 1.591 176.600 174.900 0.183 0.000 1.165 344 G CA 2.837 48.109 45.100 0.287 0.000 0.761 344 G HN 0.432 nan 8.290 nan 0.000 0.876 345 A N 0.165 123.098 122.820 0.189 0.000 1.851 345 A HA -0.056 4.264 4.320 0.000 0.000 0.216 345 A C 2.546 180.092 177.584 -0.063 0.000 1.195 345 A CA 2.264 54.387 52.037 0.143 0.000 0.622 345 A CB -0.660 18.495 19.000 0.259 0.000 0.831 345 A HN 0.850 nan 8.150 nan 0.000 0.444 346 I N -1.199 119.341 120.570 -0.050 0.000 2.151 346 I HA -0.351 3.819 4.170 0.000 0.000 0.243 346 I C 2.302 178.320 176.117 -0.166 0.000 1.080 346 I CA 2.432 63.675 61.300 -0.096 0.000 1.339 346 I CB -0.189 37.711 38.000 -0.166 0.000 1.039 346 I HN 0.527 nan 8.210 nan 0.000 0.409 347 H N 0.013 118.934 119.070 -0.247 0.000 2.428 347 H HA 0.069 4.625 4.556 -0.000 0.000 0.296 347 H C 2.166 177.369 175.328 -0.207 0.000 1.062 347 H CA 1.292 57.162 56.048 -0.296 0.000 1.350 347 H CB -0.193 29.221 29.762 -0.580 0.000 1.403 347 H HN 0.470 nan 8.280 nan 0.000 0.533 348 A N 0.099 122.796 122.820 -0.204 0.000 1.929 348 A HA -0.152 4.168 4.320 0.000 0.000 0.216 348 A C 2.072 179.269 177.584 -0.646 0.000 1.176 348 A CA 1.177 52.943 52.037 -0.451 0.000 0.628 348 A CB -0.953 17.561 19.000 -0.809 0.000 0.816 348 A HN 0.672 nan 8.150 nan 0.000 0.444 349 W N 0.637 121.368 121.300 -0.949 0.000 2.381 349 W HA -0.165 4.495 4.660 0.000 0.000 0.301 349 W C 2.168 178.519 176.519 -0.279 0.000 1.205 349 W CA 1.936 58.852 57.345 -0.715 0.000 1.285 349 W CB -0.203 28.952 29.460 -0.508 0.000 1.133 349 W HN 0.381 nan 8.180 nan 0.000 0.521 350 Q N 0.911 120.567 119.800 -0.239 0.000 2.084 350 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 350 Q C 2.268 178.070 176.000 -0.330 0.000 0.978 350 Q CA 2.655 58.217 55.803 -0.402 0.000 0.844 350 Q CB -0.792 27.851 28.738 -0.158 0.000 0.898 350 Q HN 0.279 nan 8.270 nan 0.000 0.426 351 A N -0.006 122.692 122.820 -0.203 0.000 1.933 351 A HA -0.126 4.194 4.320 0.000 0.000 0.218 351 A C 2.058 179.563 177.584 -0.131 0.000 1.175 351 A CA 1.350 53.319 52.037 -0.114 0.000 0.628 351 A CB -0.683 18.297 19.000 -0.033 0.000 0.814 351 A HN 0.458 nan 8.150 nan 0.000 0.444 352 L N -0.984 120.132 121.223 -0.179 0.000 2.109 352 L HA -0.124 4.216 4.340 0.000 0.000 0.207 352 L C 2.597 179.358 176.870 -0.180 0.000 1.086 352 L CA 1.582 56.351 54.840 -0.119 0.000 0.760 352 L CB -0.293 41.743 42.059 -0.039 0.000 0.910 352 L HN 0.389 nan 8.230 nan 0.000 0.437 353 K N -0.080 120.102 120.400 -0.364 0.000 2.097 353 K HA -0.175 4.145 4.320 0.000 0.000 0.205 353 K C 1.500 177.965 176.600 -0.225 0.000 1.050 353 K CA 1.443 57.503 56.287 -0.378 0.000 0.938 353 K CB 0.093 32.167 32.500 -0.710 0.000 0.718 353 K HN 0.248 nan 8.250 nan 0.000 0.442 354 D N 0.060 120.340 120.400 -0.199 0.000 2.224 354 D HA -0.075 4.565 4.640 0.000 0.000 0.205 354 D C 1.312 177.570 176.300 -0.069 0.000 0.965 354 D CA 0.858 54.788 54.000 -0.118 0.000 0.852 354 D CB 0.081 40.824 40.800 -0.096 0.000 0.947 354 D HN 0.251 nan 8.370 nan 0.000 0.494 355 A N 0.408 123.190 122.820 -0.063 0.000 2.238 355 A HA 0.011 4.331 4.320 0.000 0.000 0.208 355 A C 0.206 177.778 177.584 -0.020 0.000 1.177 355 A CA 0.246 52.267 52.037 -0.026 0.000 0.804 355 A CB -0.104 18.890 19.000 -0.010 0.000 0.823 355 A HN 0.042 nan 8.150 nan 0.000 0.482 356 D N -1.061 119.316 120.400 -0.037 0.000 2.828 356 D HA -0.141 4.499 4.640 0.000 0.000 0.241 356 D C -0.175 176.125 176.300 -0.000 0.000 1.142 356 D CA 0.835 54.822 54.000 -0.021 0.000 0.755 356 D CB -1.602 39.193 40.800 -0.008 0.000 1.014 356 D HN 0.368 nan 8.370 nan 0.000 0.420 357 V N 2.275 122.189 119.914 -0.001 0.000 2.599 357 V HA 0.027 4.147 4.120 0.000 0.000 0.300 357 V C 0.935 177.058 176.094 0.048 0.000 1.034 357 V CA 0.299 62.619 62.300 0.032 0.000 1.115 357 V CB 0.839 32.693 31.823 0.051 0.000 0.934 357 V HN 0.186 nan 8.190 nan 0.000 0.485 358 K N 6.279 126.710 120.400 0.052 0.000 3.001 358 K HA 0.566 4.886 4.320 0.000 0.000 0.257 358 K C -0.217 176.422 176.600 0.066 0.000 1.290 358 K CA 0.308 56.629 56.287 0.056 0.000 1.252 358 K CB 0.357 32.884 32.500 0.045 0.000 1.656 358 K HN 0.778 nan 8.250 nan 0.000 0.351 359 A N 1.087 123.959 122.820 0.087 0.000 2.599 359 A HA 0.493 4.813 4.320 0.000 0.000 0.294 359 A C -2.946 174.731 177.584 0.155 0.000 1.055 359 A CA -1.286 50.810 52.037 0.098 0.000 0.683 359 A CB 1.030 20.074 19.000 0.072 0.000 1.278 359 A HN 0.026 nan 8.150 nan 0.000 0.412 360 P HA 0.226 nan 4.420 nan 0.000 0.263 360 P C -0.791 176.693 177.300 0.307 0.000 1.195 360 P CA 0.567 63.841 63.100 0.291 0.000 0.762 360 P CB 0.251 32.209 31.700 0.432 0.000 0.799 361 N N 1.883 120.777 118.700 0.324 0.000 2.648 361 N HA 0.230 4.970 4.740 0.000 0.000 0.261 361 N C -1.406 174.478 175.510 0.622 0.000 1.138 361 N CA -0.249 53.071 53.050 0.449 0.000 0.804 361 N CB 0.590 39.271 38.487 0.323 0.000 1.237 361 N HN 0.072 nan 8.380 nan 0.000 0.532 362 T N 2.188 117.007 114.554 0.442 0.000 2.823 362 T HA 0.468 4.818 4.350 0.000 0.000 0.279 362 T C -0.725 173.971 174.700 -0.006 0.000 0.998 362 T CA -0.429 61.808 62.100 0.229 0.000 0.994 362 T CB 1.189 70.039 68.868 -0.030 0.000 0.960 362 T HN 0.329 nan 8.240 nan 0.000 0.448 363 L N 4.474 125.394 121.223 -0.505 0.000 2.296 363 L HA 0.746 5.086 4.340 0.000 0.000 0.286 363 L C -1.189 175.361 176.870 -0.533 0.000 1.023 363 L CA -0.427 53.969 54.840 -0.740 0.000 0.812 363 L CB 1.147 42.203 42.059 -1.671 0.000 1.223 363 L HN 0.416 nan 8.230 nan 0.000 0.421 364 V N 6.624 126.315 119.914 -0.371 0.000 2.448 364 V HA 0.537 4.657 4.120 0.000 0.000 0.295 364 V C -0.133 175.765 176.094 -0.327 0.000 1.025 364 V CA -0.394 61.687 62.300 -0.364 0.000 0.859 364 V CB 1.584 33.167 31.823 -0.400 0.000 0.988 364 V HN 0.793 nan 8.190 nan 0.000 0.431 365 M N 4.218 123.605 119.600 -0.355 0.000 2.106 365 M HA 0.551 5.031 4.480 0.000 0.000 0.288 365 M C 0.317 176.256 176.300 -0.601 0.000 0.941 365 M CA -0.175 54.880 55.300 -0.409 0.000 0.934 365 M CB 1.976 34.319 32.600 -0.428 0.000 1.551 365 M HN 0.769 nan 8.290 nan 0.000 0.437 366 G N 2.400 110.499 108.800 -1.169 0.000 2.552 366 G HA2 0.695 4.655 3.960 0.000 0.000 0.318 366 G HA3 0.695 4.655 3.960 0.000 0.000 0.318 366 G C -2.703 171.178 174.900 -1.698 0.000 1.240 366 G CA -1.269 42.615 45.100 -2.026 0.000 1.002 366 G HN 0.408 nan 8.290 nan 0.000 0.493 367 P HA 0.192 nan 4.420 nan 0.000 0.212 367 P C -0.925 175.996 177.300 -0.631 0.000 1.816 367 P CA -0.156 62.250 63.100 -1.155 0.000 0.944 367 P CB -0.123 30.399 31.700 -1.963 0.000 1.896 368 W N 1.693 122.941 121.300 -0.087 0.000 2.820 368 W HA 0.458 5.118 4.660 -0.000 0.000 0.350 368 W C 0.713 177.295 176.519 0.106 0.000 1.116 368 W CA -0.797 56.564 57.345 0.026 0.000 1.146 368 W CB 0.640 30.093 29.460 -0.012 0.000 1.433 368 W HN 0.019 nan 8.180 nan 0.000 0.561 369 R N -0.297 120.409 120.500 0.344 0.000 2.524 369 R HA 0.396 4.736 4.340 0.000 0.000 0.236 369 R C -0.180 176.261 176.300 0.235 0.000 1.240 369 R CA -0.813 55.416 56.100 0.215 0.000 1.111 369 R CB -0.222 30.147 30.300 0.114 0.000 1.436 369 R HN 0.359 nan 8.270 nan 0.000 0.573 370 H N -0.130 119.003 119.070 0.105 0.000 3.004 370 H HA 0.052 4.608 4.556 0.000 0.000 0.316 370 H C -0.235 175.193 175.328 0.166 0.000 1.014 370 H CA 1.511 57.639 56.048 0.133 0.000 1.454 370 H CB 0.193 30.029 29.762 0.123 0.000 1.472 370 H HN 0.710 nan 8.280 nan 0.000 0.571 371 S N 1.883 117.380 115.700 -0.338 0.000 2.981 371 S HA -0.243 4.227 4.470 0.000 0.000 0.274 371 S C 1.839 176.472 174.600 0.056 0.000 1.297 371 S CA 0.973 59.067 58.200 -0.177 0.000 1.266 371 S CB -1.677 61.448 63.200 -0.125 0.000 1.542 371 S HN 1.021 nan 8.310 nan 0.000 0.674 372 G N 0.273 109.124 108.800 0.085 0.000 2.527 372 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 372 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 372 G C 1.143 175.846 174.900 -0.328 0.000 1.117 372 G CA 0.957 46.107 45.100 0.084 0.000 0.759 372 G HN 0.649 nan 8.290 nan 0.000 0.556 373 V N 0.815 120.413 119.914 -0.526 0.000 2.809 373 V HA -0.038 4.082 4.120 0.000 0.000 0.256 373 V C 1.658 177.458 176.094 -0.490 0.000 1.080 373 V CA 1.457 63.197 62.300 -0.934 0.000 1.102 373 V CB -0.239 31.149 31.823 -0.726 0.000 0.705 373 V HN 0.347 nan 8.190 nan 0.000 0.475 374 N N -1.299 117.176 118.700 -0.376 0.000 2.270 374 N HA 0.125 4.865 4.740 0.000 0.000 0.198 374 N C -0.161 174.885 175.510 -0.773 0.000 1.117 374 N CA 0.258 53.005 53.050 -0.504 0.000 0.845 374 N CB 0.391 38.543 38.487 -0.559 0.000 0.980 374 N HN 0.560 nan 8.380 nan 0.000 0.486 375 Y N -0.248 119.982 120.300 -0.117 0.000 3.338 375 Y HA 0.318 4.868 4.550 -0.000 0.000 0.293 375 Y C 0.611 176.480 175.900 -0.053 0.000 1.809 375 Y CA -1.095 56.967 58.100 -0.062 0.000 0.882 375 Y CB 0.049 38.487 38.460 -0.037 0.000 1.367 375 Y HN -0.238 nan 8.280 nan 0.000 0.672 376 N N 0.472 119.285 118.700 0.188 0.000 2.422 376 N HA 0.218 4.958 4.740 0.000 0.000 0.266 376 N C -0.052 175.557 175.510 0.165 0.000 1.007 376 N CA 0.094 53.224 53.050 0.132 0.000 0.941 376 N CB 1.450 40.004 38.487 0.111 0.000 1.115 376 N HN 0.863 nan 8.380 nan 0.000 0.492 377 G N 1.678 110.603 108.800 0.208 0.000 3.702 377 G HA2 0.019 3.979 3.960 0.000 0.000 0.288 377 G HA3 0.019 3.979 3.960 0.000 0.000 0.288 377 G C 0.930 176.072 174.900 0.403 0.000 1.193 377 G CA -0.226 45.101 45.100 0.379 0.000 0.952 377 G HN 0.522 nan 8.290 nan 0.000 0.544 378 S N -0.108 115.764 115.700 0.286 0.000 2.377 378 S HA 0.055 4.525 4.470 0.000 0.000 0.223 378 S C 1.596 176.294 174.600 0.164 0.000 1.030 378 S CA 1.269 59.606 58.200 0.228 0.000 0.970 378 S CB 0.167 63.440 63.200 0.120 0.000 0.830 378 S HN 0.680 nan 8.310 nan 0.000 0.473 379 T N -0.998 113.626 114.554 0.117 0.000 2.838 379 T HA 0.733 5.083 4.350 0.000 0.000 0.292 379 T C -1.445 173.295 174.700 0.067 0.000 1.113 379 T CA -0.779 61.254 62.100 -0.111 0.000 1.008 379 T CB 1.860 70.651 68.868 -0.128 0.000 1.259 379 T HN -0.019 nan 8.240 nan 0.000 0.520 380 L N 0.819 121.984 121.223 -0.096 0.000 2.727 380 L HA 0.578 4.918 4.340 0.000 0.000 0.255 380 L C 0.472 177.230 176.870 -0.188 0.000 0.983 380 L CA 1.458 56.281 54.840 -0.028 0.000 0.945 380 L CB 0.600 42.739 42.059 0.133 0.000 1.242 380 L HN 1.567 nan 8.230 nan 0.000 0.449 381 G N 5.348 114.062 108.800 -0.142 0.000 2.531 381 G HA2 -0.257 3.703 3.960 0.000 0.000 0.274 381 G HA3 -0.257 3.703 3.960 0.000 0.000 0.274 381 G C -1.756 173.039 174.900 -0.175 0.000 1.159 381 G CA 0.185 45.197 45.100 -0.146 0.000 0.969 381 G HN 0.557 nan 8.290 nan 0.000 0.554 382 P HA 0.286 nan 4.420 nan 0.000 0.251 382 P C 0.868 177.969 177.300 -0.332 0.000 1.223 382 P CA 0.225 63.184 63.100 -0.235 0.000 0.796 382 P CB 0.064 31.623 31.700 -0.235 0.000 1.068 383 L N 0.431 121.404 121.223 -0.417 0.000 2.417 383 L HA 0.234 4.574 4.340 0.000 0.000 0.268 383 L C 0.605 177.029 176.870 -0.744 0.000 1.158 383 L CA 0.055 54.557 54.840 -0.563 0.000 0.819 383 L CB 0.329 42.021 42.059 -0.612 0.000 1.112 383 L HN -0.126 nan 8.230 nan 0.000 0.458 384 E N 1.759 121.521 120.200 -0.731 0.000 2.224 384 E HA 0.474 4.824 4.350 0.000 0.000 0.265 384 E C -1.383 174.871 176.600 -0.576 0.000 0.878 384 E CA -0.501 55.535 56.400 -0.606 0.000 0.759 384 E CB 1.740 31.275 29.700 -0.275 0.000 1.164 384 E HN 0.193 nan 8.360 nan 0.000 0.414 385 F N 0.538 120.481 119.950 -0.011 0.000 2.518 385 F HA 0.304 4.831 4.527 -0.000 0.000 0.338 385 F C 0.989 176.822 175.800 0.054 0.000 1.065 385 F CA -1.085 56.920 58.000 0.008 0.000 1.012 385 F CB 0.685 39.587 39.000 -0.163 0.000 1.297 385 F HN 0.210 nan 8.300 nan 0.000 0.489 386 E N 1.850 122.252 120.200 0.337 0.000 1.775 386 E HA 0.358 4.708 4.350 0.000 0.000 0.266 386 E C 0.613 177.351 176.600 0.230 0.000 1.191 386 E CA 0.284 56.826 56.400 0.236 0.000 1.048 386 E CB -0.350 29.481 29.700 0.218 0.000 1.081 386 E HN 0.795 nan 8.360 nan 0.000 0.434 387 G N 3.133 112.047 108.800 0.190 0.000 2.782 387 G HA2 -0.263 3.697 3.960 0.000 0.000 0.228 387 G HA3 -0.263 3.697 3.960 0.000 0.000 0.228 387 G C -0.385 174.652 174.900 0.229 0.000 1.372 387 G CA -0.545 44.668 45.100 0.189 0.000 0.862 387 G HN 0.492 nan 8.290 nan 0.000 0.547 388 D N 0.911 121.450 120.400 0.231 0.000 2.398 388 D HA 0.352 4.992 4.640 0.000 0.000 0.250 388 D C 2.148 178.660 176.300 0.352 0.000 1.287 388 D CA 0.836 54.995 54.000 0.263 0.000 0.992 388 D CB 0.127 41.064 40.800 0.230 0.000 1.071 388 D HN 0.719 nan 8.370 nan 0.000 0.514 389 T N 0.802 115.599 114.554 0.406 0.000 2.867 389 T HA -0.101 4.249 4.350 0.000 0.000 0.268 389 T C 1.844 177.016 174.700 0.787 0.000 1.057 389 T CA 0.863 63.329 62.100 0.610 0.000 1.136 389 T CB -0.032 69.011 68.868 0.292 0.000 0.874 389 T HN 0.253 nan 8.240 nan 0.000 0.466 390 A N 1.509 124.626 122.820 0.496 0.000 1.898 390 A HA -0.082 4.238 4.320 0.000 0.000 0.216 390 A C 2.248 179.925 177.584 0.155 0.000 1.181 390 A CA 1.906 53.958 52.037 0.025 0.000 0.620 390 A CB -1.189 17.602 19.000 -0.347 0.000 0.819 390 A HN 0.704 nan 8.150 nan 0.000 0.442 391 H N -0.408 118.718 119.070 0.094 0.000 2.389 391 H HA -0.055 4.501 4.556 0.000 0.000 0.299 391 H C 2.083 177.446 175.328 0.058 0.000 1.081 391 H CA 2.074 58.148 56.048 0.043 0.000 1.345 391 H CB -0.251 29.534 29.762 0.038 0.000 1.393 391 H HN 0.570 nan 8.280 nan 0.000 0.520 392 Q N -1.039 118.807 119.800 0.077 0.000 2.030 392 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 392 Q C 1.997 177.942 176.000 -0.092 0.000 0.986 392 Q CA 1.990 57.800 55.803 0.011 0.000 0.843 392 Q CB -0.368 28.542 28.738 0.287 0.000 0.904 392 Q HN 0.647 nan 8.270 nan 0.000 0.420 393 Y N 0.887 121.134 120.300 -0.088 0.000 2.181 393 Y HA -0.182 4.369 4.550 0.000 0.000 0.288 393 Y C 1.992 177.821 175.900 -0.119 0.000 1.146 393 Y CA 1.500 59.483 58.100 -0.196 0.000 1.164 393 Y CB -0.047 38.395 38.460 -0.030 0.000 0.982 393 Y HN -0.085 nan 8.280 nan 0.000 0.515 394 R N -0.077 120.222 120.500 -0.335 0.000 2.096 394 R HA -0.154 4.186 4.340 0.000 0.000 0.235 394 R C 2.539 178.570 176.300 -0.447 0.000 1.127 394 R CA 1.646 57.529 56.100 -0.362 0.000 0.968 394 R CB -0.284 29.944 30.300 -0.120 0.000 0.861 394 R HN 0.367 nan 8.270 nan 0.000 0.440 395 R N 0.401 120.634 120.500 -0.445 0.000 2.090 395 R HA -0.066 4.274 4.340 0.000 0.000 0.219 395 R C 0.945 177.057 176.300 -0.313 0.000 1.100 395 R CA 1.316 57.162 56.100 -0.423 0.000 0.991 395 R CB 0.229 30.213 30.300 -0.526 0.000 0.893 395 R HN 0.121 nan 8.270 nan 0.000 0.443 396 D N -0.379 119.855 120.400 -0.276 0.000 2.240 396 D HA -0.034 4.606 4.640 0.000 0.000 0.206 396 D C 1.746 177.953 176.300 -0.155 0.000 0.963 396 D CA 0.783 54.670 54.000 -0.188 0.000 0.863 396 D CB 0.420 41.130 40.800 -0.150 0.000 0.973 396 D HN 0.102 nan 8.370 nan 0.000 0.501 397 V N 0.443 120.217 119.914 -0.232 0.000 2.735 397 V HA -0.021 4.099 4.120 0.000 0.000 0.234 397 V C 1.911 177.936 176.094 -0.114 0.000 1.121 397 V CA -0.001 62.202 62.300 -0.161 0.000 1.160 397 V CB -0.363 31.376 31.823 -0.140 0.000 0.908 397 V HN -0.041 nan 8.190 nan 0.000 0.495 398 F N 2.386 121.947 119.950 -0.650 0.000 2.015 398 F HA -0.261 4.266 4.527 0.000 0.000 0.297 398 F C 2.676 178.340 175.800 -0.228 0.000 1.141 398 F CA 2.688 60.381 58.000 -0.512 0.000 1.192 398 F CB -0.766 37.705 39.000 -0.881 0.000 0.957 398 F HN 0.100 nan 8.300 nan 0.000 0.491 399 R N 0.675 120.910 120.500 -0.441 0.000 2.094 399 R HA -0.156 4.184 4.340 0.000 0.000 0.239 399 R C -0.807 175.417 176.300 -0.127 0.000 1.137 399 R CA 2.336 58.095 56.100 -0.567 0.000 0.943 399 R CB -1.864 27.961 30.300 -0.793 0.000 0.850 399 R HN 0.226 nan 8.270 nan 0.000 0.433 400 P HA -0.100 nan 4.420 nan 0.000 0.218 400 P C 0.886 178.273 177.300 0.145 0.000 1.149 400 P CA 0.996 64.109 63.100 0.022 0.000 0.817 400 P CB -0.183 31.515 31.700 -0.004 0.000 0.785 401 F N -0.985 119.037 119.950 0.120 0.000 2.146 401 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 401 F C 1.906 177.939 175.800 0.389 0.000 1.096 401 F CA 1.315 59.461 58.000 0.244 0.000 1.275 401 F CB -0.727 38.481 39.000 0.347 0.000 1.008 401 F HN -0.223 nan 8.300 nan 0.000 0.480 402 F N 0.794 120.865 119.950 0.202 0.000 2.259 402 F HA -0.097 4.430 4.527 0.000 0.000 0.298 402 F C 2.237 178.119 175.800 0.137 0.000 1.088 402 F CA 1.320 59.431 58.000 0.184 0.000 1.358 402 F CB -0.911 38.269 39.000 0.299 0.000 1.040 402 F HN -0.074 nan 8.300 nan 0.000 0.505 403 D N -0.175 120.376 120.400 0.252 0.000 2.178 403 D HA -0.170 4.470 4.640 0.000 0.000 0.201 403 D C 2.196 178.454 176.300 -0.069 0.000 0.980 403 D CA 0.890 54.962 54.000 0.120 0.000 0.842 403 D CB -0.288 40.553 40.800 0.067 0.000 0.948 403 D HN 0.343 nan 8.370 nan 0.000 0.472 404 E N -0.857 119.214 120.200 -0.215 0.000 2.153 404 E HA -0.186 4.164 4.350 0.000 0.000 0.194 404 E C 0.947 177.164 176.600 -0.639 0.000 0.988 404 E CA 0.928 57.027 56.400 -0.501 0.000 0.811 404 E CB 0.098 29.334 29.700 -0.773 0.000 0.746 404 E HN 0.417 nan 8.360 nan 0.000 0.466 405 Y N -1.253 118.923 120.300 -0.208 0.000 2.442 405 Y HA 0.199 4.749 4.550 0.000 0.000 0.250 405 Y C 1.628 177.419 175.900 -0.182 0.000 1.113 405 Y CA 0.024 57.993 58.100 -0.218 0.000 1.273 405 Y CB 0.527 38.798 38.460 -0.314 0.000 1.138 405 Y HN -0.037 nan 8.280 nan 0.000 0.522 406 L N -0.749 120.453 121.223 -0.036 0.000 2.609 406 L HA 0.212 4.552 4.340 0.000 0.000 0.230 406 L C 0.141 176.941 176.870 -0.117 0.000 1.087 406 L CA 0.434 55.231 54.840 -0.072 0.000 0.874 406 L CB 0.357 42.397 42.059 -0.031 0.000 1.114 406 L HN -0.180 nan 8.230 nan 0.000 0.488 407 K N 1.151 121.493 120.400 -0.097 0.000 2.530 407 K HA 0.315 4.635 4.320 0.000 0.000 0.230 407 K C -2.497 174.046 176.600 -0.095 0.000 1.002 407 K CA -1.807 54.416 56.287 -0.106 0.000 1.014 407 K CB 1.472 33.921 32.500 -0.084 0.000 1.286 407 K HN -0.241 nan 8.250 nan 0.000 0.480 408 P HA -0.018 nan 4.420 nan 0.000 0.260 408 P C 0.630 177.886 177.300 -0.072 0.000 1.185 408 P CA 0.870 63.922 63.100 -0.080 0.000 0.763 408 P CB 0.816 32.476 31.700 -0.067 0.000 0.776 409 G N 1.663 110.418 108.800 -0.074 0.000 2.211 409 G HA2 -0.186 3.774 3.960 0.000 0.000 0.201 409 G HA3 -0.186 3.774 3.960 0.000 0.000 0.201 409 G C 0.436 175.295 174.900 -0.067 0.000 0.997 409 G CA -0.268 44.795 45.100 -0.063 0.000 0.652 409 G HN 0.535 nan 8.290 nan 0.000 0.500 410 S N 0.661 116.310 115.700 -0.084 0.000 2.600 410 S HA 0.651 5.121 4.470 0.000 0.000 0.265 410 S C 0.941 175.482 174.600 -0.099 0.000 1.325 410 S CA 0.225 58.374 58.200 -0.085 0.000 1.002 410 S CB 1.305 64.452 63.200 -0.088 0.000 0.921 410 S HN 1.578 nan 8.310 nan 0.000 0.554 411 A N 1.824 124.592 122.820 -0.086 0.000 2.498 411 A HA 0.370 4.690 4.320 0.000 0.000 0.239 411 A C 0.476 177.980 177.584 -0.133 0.000 1.068 411 A CA -0.143 51.842 52.037 -0.086 0.000 0.766 411 A CB 0.028 18.991 19.000 -0.062 0.000 1.003 411 A HN 0.595 nan 8.150 nan 0.000 0.497 412 S N 0.140 115.751 115.700 -0.149 0.000 2.513 412 S HA 0.455 4.925 4.470 0.000 0.000 0.276 412 S C 0.059 174.478 174.600 -0.303 0.000 1.254 412 S CA -0.319 57.729 58.200 -0.253 0.000 1.053 412 S CB 0.506 63.565 63.200 -0.235 0.000 0.958 412 S HN 1.195 nan 8.310 nan 0.000 0.491 413 V N 2.955 122.693 119.914 -0.292 0.000 2.547 413 V HA 0.597 4.717 4.120 0.000 0.000 0.299 413 V C -0.653 175.294 176.094 -0.246 0.000 1.040 413 V CA -0.672 61.529 62.300 -0.165 0.000 0.913 413 V CB 1.421 33.276 31.823 0.053 0.000 0.992 413 V HN 0.854 nan 8.190 nan 0.000 0.449 414 H N 5.114 124.268 119.070 0.139 0.000 2.539 414 H HA 0.474 5.030 4.556 0.000 0.000 0.247 414 H C -0.343 175.081 175.328 0.161 0.000 1.363 414 H CA -0.354 55.785 56.048 0.153 0.000 1.371 414 H CB 1.153 30.980 29.762 0.108 0.000 1.438 414 H HN 0.606 nan 8.280 nan 0.000 0.523 415 L N 4.121 125.497 121.223 0.255 0.000 2.439 415 L HA 0.163 4.503 4.340 0.000 0.000 0.269 415 L C -1.336 175.653 176.870 0.199 0.000 1.179 415 L CA -1.449 53.504 54.840 0.188 0.000 0.828 415 L CB 0.352 42.445 42.059 0.056 0.000 1.106 415 L HN 0.320 nan 8.230 nan 0.000 0.467 416 P HA 0.155 nan 4.420 nan 0.000 0.302 416 P C -0.109 177.309 177.300 0.197 0.000 1.307 416 P CA -0.443 62.774 63.100 0.195 0.000 0.754 416 P CB 0.851 32.672 31.700 0.203 0.000 1.298 417 D N -0.958 119.599 120.400 0.261 0.000 2.097 417 D HA 0.046 4.686 4.640 0.000 0.000 0.195 417 D C 0.508 176.966 176.300 0.263 0.000 0.989 417 D CA 1.518 55.755 54.000 0.395 0.000 0.827 417 D CB -0.265 40.828 40.800 0.490 0.000 0.966 417 D HN 0.516 nan 8.370 nan 0.000 0.456 418 A N -0.769 122.091 122.820 0.066 0.000 2.549 418 A HA 0.654 4.974 4.320 0.000 0.000 0.297 418 A C -1.319 176.073 177.584 -0.322 0.000 1.061 418 A CA -0.582 51.287 52.037 -0.281 0.000 0.690 418 A CB 1.321 19.956 19.000 -0.607 0.000 1.287 418 A HN 0.045 nan 8.150 nan 0.000 0.402 419 I N 2.484 122.786 120.570 -0.446 0.000 2.437 419 I HA 0.380 4.550 4.170 0.000 0.000 0.279 419 I C -1.158 174.766 176.117 -0.323 0.000 1.028 419 I CA -0.011 60.979 61.300 -0.517 0.000 1.142 419 I CB 1.005 38.604 38.000 -0.669 0.000 1.266 419 I HN 0.471 nan 8.210 nan 0.000 0.461 420 I N 5.384 125.787 120.570 -0.279 0.000 2.509 420 I HA 0.322 4.492 4.170 0.000 0.000 0.293 420 I C -0.559 175.433 176.117 -0.209 0.000 1.020 420 I CA -0.935 60.212 61.300 -0.254 0.000 1.088 420 I CB 1.695 39.439 38.000 -0.428 0.000 1.267 420 I HN 0.333 nan 8.210 nan 0.000 0.430 421 Y N 5.369 125.301 120.300 -0.613 0.000 2.346 421 Y HA 0.194 4.744 4.550 -0.000 0.000 0.330 421 Y C 0.411 175.955 175.900 -0.594 0.000 1.178 421 Y CA 0.048 57.567 58.100 -0.969 0.000 1.331 421 Y CB 0.661 38.195 38.460 -1.543 0.000 1.253 421 Y HN 0.530 nan 8.280 nan 0.000 0.529 422 N N 3.443 121.585 118.700 -0.931 0.000 2.420 422 N HA 0.015 4.755 4.740 0.000 0.000 0.249 422 N C 0.440 175.671 175.510 -0.464 0.000 1.033 422 N CA 0.351 53.069 53.050 -0.553 0.000 0.944 422 N CB 1.186 39.405 38.487 -0.447 0.000 1.113 422 N HN 0.892 nan 8.380 nan 0.000 0.502 423 T N -0.151 114.318 114.554 -0.142 0.000 3.163 423 T HA 0.064 4.414 4.350 0.000 0.000 0.260 423 T C 1.338 176.100 174.700 0.103 0.000 1.156 423 T CA 0.634 62.823 62.100 0.148 0.000 1.072 423 T CB 0.202 69.208 68.868 0.229 0.000 0.937 423 T HN 0.453 nan 8.240 nan 0.000 0.528 424 G N 0.772 109.420 108.800 -0.252 0.000 2.853 424 G HA2 0.090 4.050 3.960 0.000 0.000 0.202 424 G HA3 0.090 4.050 3.960 0.000 0.000 0.202 424 G C 1.147 175.886 174.900 -0.268 0.000 1.118 424 G CA 0.012 44.841 45.100 -0.451 0.000 0.831 424 G HN 0.347 nan 8.290 nan 0.000 0.613 425 D N 0.576 120.810 120.400 -0.278 0.000 2.269 425 D HA 0.030 4.670 4.640 0.000 0.000 0.208 425 D C 0.565 176.732 176.300 -0.221 0.000 0.963 425 D CA 0.526 54.391 54.000 -0.226 0.000 0.864 425 D CB 0.144 40.807 40.800 -0.227 0.000 0.936 425 D HN 0.116 nan 8.370 nan 0.000 0.505 426 Q N -0.561 119.057 119.800 -0.303 0.000 2.470 426 Q HA -0.209 4.131 4.340 0.000 0.000 0.294 426 Q C -0.418 175.338 176.000 -0.406 0.000 1.356 426 Q CA 0.834 56.483 55.803 -0.257 0.000 0.805 426 Q CB -2.086 26.666 28.738 0.024 0.000 1.157 426 Q HN 0.580 nan 8.270 nan 0.000 0.431 427 K N -2.673 117.237 120.400 -0.817 0.000 2.579 427 K HA 0.632 4.952 4.320 0.000 0.000 0.284 427 K C -1.251 174.914 176.600 -0.726 0.000 0.990 427 K CA -1.018 54.943 56.287 -0.542 0.000 0.880 427 K CB 0.838 33.205 32.500 -0.222 0.000 1.488 427 K HN -0.021 nan 8.250 nan 0.000 0.425 428 W N 1.770 122.934 121.300 -0.227 0.000 2.322 428 W HA 0.271 4.931 4.660 -0.000 0.000 0.307 428 W C -0.519 175.909 176.519 -0.153 0.000 1.220 428 W CA 0.122 57.378 57.345 -0.149 0.000 1.210 428 W CB 1.061 30.562 29.460 0.067 0.000 1.223 428 W HN 0.379 nan 8.180 nan 0.000 0.511 429 D N 2.473 122.831 120.400 -0.069 0.000 2.193 429 D HA 0.157 4.797 4.640 0.000 0.000 0.244 429 D C -1.167 174.885 176.300 -0.413 0.000 1.064 429 D CA -0.454 53.351 54.000 -0.325 0.000 0.845 429 D CB 1.210 41.618 40.800 -0.652 0.000 1.148 429 D HN 0.190 nan 8.370 nan 0.000 0.464 430 Y N 1.912 121.941 120.300 -0.451 0.000 2.402 430 Y HA 0.222 4.772 4.550 -0.000 0.000 0.332 430 Y C -0.524 175.195 175.900 -0.301 0.000 0.960 430 Y CA -0.717 57.213 58.100 -0.283 0.000 1.228 430 Y CB 0.529 38.911 38.460 -0.129 0.000 1.120 430 Y HN 0.220 nan 8.280 nan 0.000 0.491 431 Y N 3.066 123.399 120.300 0.055 0.000 2.385 431 Y HA 0.326 4.876 4.550 0.000 0.000 0.341 431 Y C 1.539 177.534 175.900 0.157 0.000 0.965 431 Y CA -0.979 57.191 58.100 0.117 0.000 1.180 431 Y CB 0.857 39.402 38.460 0.141 0.000 1.139 431 Y HN 0.539 nan 8.280 nan 0.000 0.502 432 R N 1.000 121.681 120.500 0.302 0.000 2.096 432 R HA -0.079 4.261 4.340 0.000 0.000 0.235 432 R C -0.005 176.450 176.300 0.258 0.000 1.127 432 R CA 0.975 57.218 56.100 0.238 0.000 0.968 432 R CB 0.181 30.588 30.300 0.179 0.000 0.861 432 R HN 0.493 nan 8.270 nan 0.000 0.440 433 S N -0.713 115.159 115.700 0.285 0.000 2.647 433 S HA 0.390 4.860 4.470 0.000 0.000 0.300 433 S C -2.080 172.714 174.600 0.324 0.000 1.129 433 S CA -0.693 57.659 58.200 0.255 0.000 1.029 433 S CB 0.769 64.060 63.200 0.152 0.000 1.007 433 S HN 0.302 nan 8.310 nan 0.000 0.484 434 W N 6.512 127.898 121.300 0.143 0.000 3.274 434 W HA 0.571 5.231 4.660 0.000 0.000 0.327 434 W C -2.927 173.701 176.519 0.182 0.000 1.172 434 W CA -1.548 55.842 57.345 0.075 0.000 1.217 434 W CB 1.551 31.036 29.460 0.041 0.000 1.376 434 W HN 0.450 nan 8.180 nan 0.000 0.507 435 P HA 0.229 nan 4.420 nan 0.000 0.282 435 P C 0.363 177.363 177.300 -0.501 0.000 1.259 435 P CA -0.247 62.131 63.100 -1.204 0.000 0.826 435 P CB 1.741 32.607 31.700 -1.391 0.000 1.064 436 S N 0.184 115.635 115.700 -0.415 0.000 2.470 436 S HA 0.089 4.559 4.470 0.000 0.000 0.225 436 S C 0.700 175.188 174.600 -0.187 0.000 1.006 436 S CA 0.379 58.460 58.200 -0.199 0.000 0.934 436 S CB -0.756 62.372 63.200 -0.119 0.000 0.778 436 S HN 0.400 nan 8.310 nan 0.000 0.517 437 V N -0.436 119.329 119.914 -0.248 0.000 2.709 437 V HA 0.899 5.019 4.120 0.000 0.000 0.308 437 V C -0.235 175.730 176.094 -0.215 0.000 1.062 437 V CA -0.844 61.346 62.300 -0.183 0.000 0.901 437 V CB 0.378 32.121 31.823 -0.133 0.000 1.003 437 V HN 0.890 nan 8.190 nan 0.000 0.425 438 C N 1.960 121.169 119.300 -0.153 0.000 3.253 438 C HA 0.540 5.000 4.460 0.000 0.000 0.362 438 C C 1.119 176.063 174.990 -0.077 0.000 1.487 438 C CA 0.054 58.989 59.018 -0.137 0.000 1.179 438 C CB 1.108 28.741 27.740 -0.177 0.000 1.660 438 C HN 0.970 nan 8.230 nan 0.000 0.438 439 E N 1.428 121.598 120.200 -0.050 0.000 2.038 439 E HA -0.021 4.329 4.350 0.000 0.000 0.195 439 E C 0.784 177.376 176.600 -0.014 0.000 1.000 439 E CA 2.224 58.619 56.400 -0.008 0.000 0.803 439 E CB -0.128 29.593 29.700 0.035 0.000 0.750 439 E HN 0.921 nan 8.360 nan 0.000 0.448 440 S N -0.951 114.735 115.700 -0.024 0.000 2.541 440 S HA 0.418 4.888 4.470 0.000 0.000 0.271 440 S C -0.640 173.938 174.600 -0.036 0.000 1.133 440 S CA -0.801 57.385 58.200 -0.023 0.000 0.876 440 S CB 1.691 64.885 63.200 -0.010 0.000 1.105 440 S HN 0.293 nan 8.310 nan 0.000 0.470 441 N N -0.953 117.727 118.700 -0.034 0.000 2.771 441 N HA -0.120 4.620 4.740 0.000 0.000 0.249 441 N C -0.843 174.635 175.510 -0.053 0.000 1.069 441 N CA 0.808 53.835 53.050 -0.038 0.000 0.688 441 N CB -1.851 36.614 38.487 -0.036 0.000 0.928 441 N HN 0.768 nan 8.380 nan 0.000 0.551 442 C N -1.666 117.601 119.300 -0.054 0.000 3.285 442 C HA 0.482 4.942 4.460 0.000 0.000 0.320 442 C C 2.119 177.078 174.990 -0.051 0.000 1.411 442 C CA -0.381 58.596 59.018 -0.068 0.000 1.429 442 C CB 1.437 29.118 27.740 -0.098 0.000 1.812 442 C HN 0.557 nan 8.230 nan 0.000 0.454 443 T N 0.560 115.083 114.554 -0.052 0.000 2.821 443 T HA 0.157 4.507 4.350 0.000 0.000 0.267 443 T C 0.678 175.356 174.700 -0.037 0.000 1.046 443 T CA 1.567 63.645 62.100 -0.036 0.000 1.139 443 T CB -0.156 68.694 68.868 -0.029 0.000 0.871 443 T HN 0.962 nan 8.240 nan 0.000 0.454 444 G N -0.751 108.018 108.800 -0.051 0.000 2.672 444 G HA2 0.607 4.567 3.960 0.000 0.000 0.292 444 G HA3 0.607 4.567 3.960 0.000 0.000 0.292 444 G C -0.303 174.566 174.900 -0.053 0.000 1.375 444 G CA -0.376 44.697 45.100 -0.045 0.000 0.890 444 G HN 0.320 nan 8.290 nan 0.000 0.476 445 G N -1.312 107.464 108.800 -0.039 0.000 2.532 445 G HA2 0.558 4.518 3.960 0.000 0.000 0.291 445 G HA3 0.558 4.518 3.960 0.000 0.000 0.291 445 G C -0.284 174.593 174.900 -0.039 0.000 1.349 445 G CA -0.837 44.242 45.100 -0.036 0.000 1.038 445 G HN 0.610 nan 8.290 nan 0.000 0.518 446 L N -0.364 120.840 121.223 -0.030 0.000 2.357 446 L HA 0.383 4.723 4.340 0.000 0.000 0.273 446 L C 0.178 177.044 176.870 -0.006 0.000 1.080 446 L CA -0.534 54.289 54.840 -0.028 0.000 0.803 446 L CB 1.826 43.864 42.059 -0.035 0.000 1.174 446 L HN 0.323 nan 8.230 nan 0.000 0.443 447 T N 2.506 117.070 114.554 0.016 0.000 2.743 447 T HA 0.341 4.691 4.350 0.000 0.000 0.292 447 T C -2.493 172.240 174.700 0.054 0.000 0.972 447 T CA -1.347 60.791 62.100 0.064 0.000 0.967 447 T CB 1.146 70.069 68.868 0.090 0.000 0.926 447 T HN 0.264 nan 8.240 nan 0.000 0.459 448 P HA 0.264 nan 4.420 nan 0.000 0.276 448 P C -0.777 176.235 177.300 -0.479 0.000 1.235 448 P CA -0.735 62.154 63.100 -0.352 0.000 0.772 448 P CB 0.492 31.806 31.700 -0.643 0.000 0.871 449 L N 5.808 126.716 121.223 -0.526 0.000 2.321 449 L HA 0.371 4.711 4.340 0.000 0.000 0.272 449 L C -1.046 175.527 176.870 -0.496 0.000 1.050 449 L CA -0.878 53.568 54.840 -0.657 0.000 0.893 449 L CB -0.769 40.907 42.059 -0.639 0.000 1.272 449 L HN 0.192 nan 8.230 nan 0.000 0.435 450 Y N 3.862 124.026 120.300 -0.227 0.000 2.497 450 Y HA 0.222 4.772 4.550 0.000 0.000 0.334 450 Y C 0.316 176.074 175.900 -0.236 0.000 1.199 450 Y CA -0.075 57.925 58.100 -0.167 0.000 1.425 450 Y CB 0.348 38.754 38.460 -0.090 0.000 1.291 450 Y HN 0.383 nan 8.280 nan 0.000 0.562 451 L N 2.859 124.016 121.223 -0.111 0.000 2.371 451 L HA 0.548 4.888 4.340 0.000 0.000 0.272 451 L C 0.345 177.031 176.870 -0.307 0.000 1.124 451 L CA 0.296 54.910 54.840 -0.377 0.000 0.816 451 L CB 0.581 42.252 42.059 -0.647 0.000 1.129 451 L HN 0.868 nan 8.230 nan 0.000 0.448 452 A N 2.148 124.754 122.820 -0.357 0.000 2.475 452 A HA 0.585 4.905 4.320 0.000 0.000 0.281 452 A C -1.019 176.243 177.584 -0.536 0.000 1.263 452 A CA -0.694 51.113 52.037 -0.384 0.000 0.776 452 A CB 0.414 19.320 19.000 -0.156 0.000 1.347 452 A HN 0.593 nan 8.150 nan 0.000 0.443 453 D N -0.620 119.604 120.400 -0.293 0.000 2.382 453 D HA 0.417 5.057 4.640 0.000 0.000 0.240 453 D C 1.156 177.404 176.300 -0.086 0.000 1.146 453 D CA 1.915 55.831 54.000 -0.139 0.000 0.897 453 D CB 0.407 41.202 40.800 -0.008 0.000 1.197 453 D HN 1.393 nan 8.370 nan 0.000 0.432 454 G N 2.373 111.147 108.800 -0.043 0.000 2.273 454 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 454 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 454 G C 0.102 175.054 174.900 0.087 0.000 1.047 454 G CA 0.426 45.548 45.100 0.037 0.000 0.869 454 G HN 0.861 nan 8.290 nan 0.000 0.502 455 H N -2.511 116.517 119.070 -0.070 0.000 2.692 455 H HA -0.155 4.401 4.556 0.000 0.000 0.316 455 H C 1.248 176.582 175.328 0.009 0.000 1.176 455 H CA 1.719 57.681 56.048 -0.144 0.000 1.142 455 H CB -1.352 28.237 29.762 -0.288 0.000 1.475 455 H HN 1.414 nan 8.280 nan 0.000 0.423 456 G N -0.168 108.715 108.800 0.137 0.000 2.644 456 G HA2 0.661 4.621 3.960 0.000 0.000 0.307 456 G HA3 0.661 4.621 3.960 0.000 0.000 0.307 456 G C -0.447 174.480 174.900 0.046 0.000 1.250 456 G CA -0.860 44.290 45.100 0.082 0.000 0.996 456 G HN 0.121 nan 8.290 nan 0.000 0.489 457 L N 0.133 121.344 121.223 -0.019 0.000 2.381 457 L HA 0.732 5.072 4.340 0.000 0.000 0.268 457 L C -0.021 176.770 176.870 -0.132 0.000 0.997 457 L CA -0.666 54.108 54.840 -0.109 0.000 0.818 457 L CB 2.398 44.367 42.059 -0.151 0.000 1.310 457 L HN 0.602 nan 8.230 nan 0.000 0.416 458 S N 0.335 115.939 115.700 -0.160 0.000 2.607 458 S HA 0.559 5.029 4.470 0.000 0.000 0.273 458 S C -0.335 174.182 174.600 -0.138 0.000 1.148 458 S CA -0.397 57.743 58.200 -0.101 0.000 0.833 458 S CB 1.133 64.338 63.200 0.008 0.000 1.130 458 S HN 0.423 nan 8.310 nan 0.000 0.470 459 F N 1.310 121.318 119.950 0.097 0.000 2.749 459 F HA 0.301 4.828 4.527 -0.000 0.000 0.300 459 F C 1.332 177.265 175.800 0.223 0.000 1.103 459 F CA 0.218 58.292 58.000 0.123 0.000 1.342 459 F CB 0.528 39.559 39.000 0.051 0.000 1.098 459 F HN 0.356 nan 8.300 nan 0.000 0.586 460 T N 0.440 115.177 114.554 0.305 0.000 2.767 460 T HA 0.047 4.397 4.350 0.000 0.000 0.288 460 T C -0.297 174.448 174.700 0.075 0.000 0.963 460 T CA -0.330 61.886 62.100 0.193 0.000 1.019 460 T CB 0.212 69.141 68.868 0.101 0.000 0.923 460 T HN 0.104 nan 8.240 nan 0.000 0.468 461 H N 6.191 125.165 119.070 -0.160 0.000 3.026 461 H HA 0.129 4.685 4.556 -0.000 0.000 0.289 461 H C -2.335 172.776 175.328 -0.362 0.000 1.022 461 H CA -1.293 54.370 56.048 -0.641 0.000 1.477 461 H CB 0.681 30.102 29.762 -0.569 0.000 1.510 461 H HN 0.274 nan 8.280 nan 0.000 0.535 462 P HA 0.176 nan 4.420 nan 0.000 0.292 462 P C 0.119 176.992 177.300 -0.712 0.000 1.326 462 P CA -0.405 62.369 63.100 -0.544 0.000 0.787 462 P CB 1.303 32.810 31.700 -0.322 0.000 0.903 463 A N 3.480 126.048 122.820 -0.420 0.000 2.014 463 A HA 0.224 4.544 4.320 0.000 0.000 0.218 463 A C 1.234 178.712 177.584 -0.176 0.000 1.163 463 A CA 0.805 52.691 52.037 -0.251 0.000 0.652 463 A CB -0.762 18.185 19.000 -0.089 0.000 0.808 463 A HN 0.611 nan 8.150 nan 0.000 0.449 464 A N 0.839 123.563 122.820 -0.160 0.000 2.450 464 A HA 0.400 4.720 4.320 0.000 0.000 0.255 464 A C -0.379 177.125 177.584 -0.133 0.000 1.096 464 A CA -0.378 51.591 52.037 -0.113 0.000 0.778 464 A CB 0.049 19.000 19.000 -0.083 0.000 1.031 464 A HN 0.374 nan 8.150 nan 0.000 0.494 465 D N 0.812 121.140 120.400 -0.121 0.000 2.341 465 D HA 0.545 5.185 4.640 0.000 0.000 0.245 465 D C 0.436 176.536 176.300 -0.334 0.000 1.106 465 D CA 1.195 55.096 54.000 -0.165 0.000 0.905 465 D CB 1.691 42.472 40.800 -0.031 0.000 1.202 465 D HN 0.799 nan 8.370 nan 0.000 0.426 466 G N -0.879 107.461 108.800 -0.766 0.000 2.576 466 G HA2 0.645 4.605 3.960 0.000 0.000 0.290 466 G HA3 0.645 4.605 3.960 0.000 0.000 0.290 466 G C -1.964 172.117 174.900 -1.366 0.000 1.442 466 G CA -0.296 44.238 45.100 -0.943 0.000 0.792 466 G HN 0.580 nan 8.290 nan 0.000 0.491 467 A N 0.332 122.737 122.820 -0.692 0.000 2.577 467 A HA 0.748 5.068 4.320 0.000 0.000 0.297 467 A C -1.966 175.622 177.584 0.006 0.000 1.060 467 A CA -0.689 51.157 52.037 -0.318 0.000 0.697 467 A CB 1.864 20.748 19.000 -0.193 0.000 1.281 467 A HN 0.516 nan 8.150 nan 0.000 0.402 468 D N 1.063 121.551 120.400 0.146 0.000 2.481 468 D HA 0.691 5.331 4.640 0.000 0.000 0.244 468 D C -0.521 175.909 176.300 0.217 0.000 1.057 468 D CA -0.046 54.054 54.000 0.167 0.000 0.848 468 D CB 2.238 43.121 40.800 0.139 0.000 1.388 468 D HN 0.438 nan 8.370 nan 0.000 0.475 469 S N 0.642 116.462 115.700 0.201 0.000 2.600 469 S HA 0.751 5.221 4.470 0.000 0.000 0.300 469 S C -0.951 173.821 174.600 0.286 0.000 1.087 469 S CA -0.893 57.425 58.200 0.198 0.000 0.965 469 S CB 1.522 64.784 63.200 0.103 0.000 1.089 469 S HN 0.519 nan 8.310 nan 0.000 0.496 470 Y N -2.037 118.341 120.300 0.130 0.000 2.482 470 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 470 Y C -1.506 174.453 175.900 0.098 0.000 1.091 470 Y CA -1.387 56.778 58.100 0.108 0.000 1.027 470 Y CB 0.286 38.814 38.460 0.113 0.000 1.306 470 Y HN 0.344 nan 8.280 nan 0.000 0.446 471 V N 3.296 123.298 119.914 0.147 0.000 2.432 471 V HA 0.341 4.461 4.120 0.000 0.000 0.271 471 V C 0.071 176.238 176.094 0.121 0.000 1.046 471 V CA -0.182 62.158 62.300 0.067 0.000 0.945 471 V CB 1.220 33.085 31.823 0.070 0.000 0.992 471 V HN 0.835 nan 8.190 nan 0.000 0.471 472 S N 3.782 119.510 115.700 0.046 0.000 2.434 472 S HA 0.261 4.731 4.470 0.000 0.000 0.318 472 S C -0.538 174.101 174.600 0.064 0.000 1.062 472 S CA -0.707 57.542 58.200 0.082 0.000 1.116 472 S CB 0.234 63.439 63.200 0.008 0.000 0.977 472 S HN 0.838 nan 8.310 nan 0.000 0.480 473 D N 5.450 125.910 120.400 0.099 0.000 2.373 473 D HA 0.443 5.083 4.640 0.000 0.000 0.227 473 D C -1.755 174.592 176.300 0.079 0.000 1.091 473 D CA -2.286 51.778 54.000 0.106 0.000 0.840 473 D CB 1.737 42.635 40.800 0.165 0.000 1.060 473 D HN 0.214 nan 8.370 nan 0.000 0.502 474 P HA -0.045 nan 4.420 nan 0.000 0.225 474 P C 0.761 177.959 177.300 -0.171 0.000 1.148 474 P CA 0.711 63.792 63.100 -0.031 0.000 0.779 474 P CB 0.265 32.023 31.700 0.097 0.000 0.780 475 A N -1.414 121.326 122.820 -0.134 0.000 2.119 475 A HA -0.085 4.235 4.320 0.000 0.000 0.216 475 A C 0.365 177.627 177.584 -0.537 0.000 1.152 475 A CA 1.036 52.880 52.037 -0.322 0.000 0.708 475 A CB -0.981 17.859 19.000 -0.267 0.000 0.805 475 A HN 0.275 nan 8.150 nan 0.000 0.460 476 H N -0.461 118.594 119.070 -0.025 0.000 2.429 476 H HA 0.294 4.850 4.556 -0.000 0.000 0.231 476 H C -2.847 172.523 175.328 0.070 0.000 1.416 476 H CA -1.680 54.402 56.048 0.056 0.000 1.443 476 H CB 0.590 30.395 29.762 0.072 0.000 1.591 476 H HN 0.258 nan 8.280 nan 0.000 0.507 477 P HA 0.027 nan 4.420 nan 0.000 0.274 477 P C 0.097 177.586 177.300 0.315 0.000 1.231 477 P CA -0.410 62.741 63.100 0.085 0.000 0.790 477 P CB 1.648 33.207 31.700 -0.234 0.000 0.951 478 V N 4.114 124.204 119.914 0.295 0.000 2.479 478 V HA 0.103 4.223 4.120 0.000 0.000 0.281 478 V C -1.945 174.424 176.094 0.458 0.000 1.031 478 V CA -1.297 61.196 62.300 0.322 0.000 1.038 478 V CB -0.073 31.897 31.823 0.245 0.000 0.981 478 V HN 0.546 nan 8.190 nan 0.000 0.478 479 P HA 0.095 nan 4.420 nan 0.000 0.271 479 P C 0.525 178.017 177.300 0.320 0.000 1.220 479 P CA -0.323 63.009 63.100 0.387 0.000 0.768 479 P CB 0.347 32.117 31.700 0.116 0.000 0.848 480 F N 5.221 125.201 119.950 0.050 0.000 2.216 480 F HA 0.018 4.545 4.527 0.000 0.000 0.300 480 F C 0.565 176.282 175.800 -0.138 0.000 1.085 480 F CA 0.455 58.359 58.000 -0.158 0.000 1.326 480 F CB -0.835 37.641 39.000 -0.875 0.000 1.027 480 F HN 0.163 nan 8.300 nan 0.000 0.497 481 I N -3.381 116.696 120.570 -0.821 0.000 3.006 481 I HA 0.498 4.668 4.170 0.000 0.000 0.306 481 I C -0.137 175.745 176.117 -0.391 0.000 1.250 481 I CA -1.413 59.495 61.300 -0.653 0.000 0.996 481 I CB 1.662 39.077 38.000 -0.975 0.000 1.261 481 I HN -0.268 nan 8.210 nan 0.000 0.442 482 S N 1.911 117.470 115.700 -0.234 0.000 2.561 482 S HA 0.120 4.590 4.470 0.000 0.000 0.294 482 S C 0.192 174.719 174.600 -0.122 0.000 1.294 482 S CA -0.210 57.903 58.200 -0.145 0.000 1.055 482 S CB 0.009 63.148 63.200 -0.101 0.000 0.819 482 S HN 0.461 nan 8.310 nan 0.000 0.503 483 R N 2.521 122.956 120.500 -0.108 0.000 2.490 483 R HA 0.379 4.719 4.340 0.000 0.000 0.278 483 R C -2.047 174.225 176.300 -0.046 0.000 1.069 483 R CA -1.340 54.710 56.100 -0.083 0.000 1.080 483 R CB 0.140 30.336 30.300 -0.174 0.000 1.030 483 R HN 0.455 nan 8.270 nan 0.000 0.491 484 P HA 0.289 nan 4.420 nan 0.000 0.287 484 P C -1.412 175.934 177.300 0.077 0.000 1.270 484 P CA -0.383 62.728 63.100 0.019 0.000 0.844 484 P CB 0.836 32.541 31.700 0.008 0.000 1.068 485 F N 0.794 120.692 119.950 -0.088 0.000 2.581 485 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 485 F C -1.660 174.042 175.800 -0.165 0.000 1.113 485 F CA -0.610 57.306 58.000 -0.139 0.000 0.935 485 F CB 1.821 40.693 39.000 -0.213 0.000 1.232 485 F HN 0.556 nan 8.300 nan 0.000 0.445 486 A N 4.790 126.916 122.820 -1.156 0.000 2.401 486 A HA 0.583 4.903 4.320 0.000 0.000 0.310 486 A C -0.447 176.285 177.584 -1.421 0.000 1.075 486 A CA -0.566 50.906 52.037 -0.943 0.000 0.746 486 A CB 0.528 19.289 19.000 -0.399 0.000 1.277 486 A HN 0.792 nan 8.150 nan 0.000 0.425 487 F N 1.425 120.899 119.950 -0.794 0.000 2.333 487 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 487 F C 2.509 178.079 175.800 -0.384 0.000 1.083 487 F CA 1.973 59.622 58.000 -0.585 0.000 1.395 487 F CB -0.213 38.546 39.000 -0.402 0.000 1.056 487 F HN 0.640 nan 8.300 nan 0.000 0.529 488 A N -0.758 121.974 122.820 -0.146 0.000 2.066 488 A HA -0.102 4.218 4.320 0.000 0.000 0.218 488 A C 1.279 178.828 177.584 -0.059 0.000 1.157 488 A CA 0.288 52.280 52.037 -0.074 0.000 0.670 488 A CB -0.646 18.320 19.000 -0.055 0.000 0.804 488 A HN 0.363 nan 8.150 nan 0.000 0.453 489 Q N 0.890 120.616 119.800 -0.123 0.000 2.641 489 Q HA 0.203 4.543 4.340 0.000 0.000 0.225 489 Q C 0.735 176.825 176.000 0.150 0.000 1.309 489 Q CA -0.240 55.555 55.803 -0.014 0.000 0.935 489 Q CB 0.218 28.924 28.738 -0.055 0.000 1.557 489 Q HN 0.502 nan 8.270 nan 0.000 0.563 490 S N 0.709 116.498 115.700 0.147 0.000 2.370 490 S HA -0.203 4.267 4.470 0.000 0.000 0.226 490 S C 2.026 176.771 174.600 0.241 0.000 1.033 490 S CA 1.623 59.966 58.200 0.238 0.000 1.011 490 S CB -0.077 63.215 63.200 0.153 0.000 0.852 490 S HN 0.782 nan 8.310 nan 0.000 0.457 491 S N 1.530 117.318 115.700 0.147 0.000 2.442 491 S HA -0.028 4.442 4.470 0.000 0.000 0.236 491 S C 1.658 176.334 174.600 0.127 0.000 1.007 491 S CA 0.682 58.945 58.200 0.105 0.000 0.965 491 S CB -0.231 63.004 63.200 0.059 0.000 0.773 491 S HN 0.440 nan 8.310 nan 0.000 0.504 492 R N -0.986 119.638 120.500 0.206 0.000 2.206 492 R HA 0.168 4.508 4.340 0.000 0.000 0.198 492 R C 2.056 178.525 176.300 0.282 0.000 0.986 492 R CA 0.537 56.762 56.100 0.208 0.000 1.029 492 R CB -0.272 30.179 30.300 0.251 0.000 0.966 492 R HN 0.682 nan 8.270 nan 0.000 0.487 493 W N 2.779 124.229 121.300 0.250 0.000 2.407 493 W HA -0.118 4.542 4.660 -0.000 0.000 0.305 493 W C 1.082 177.778 176.519 0.295 0.000 1.196 493 W CA 1.133 58.651 57.345 0.289 0.000 1.311 493 W CB 0.013 29.688 29.460 0.358 0.000 1.135 493 W HN -0.087 nan 8.180 nan 0.000 0.514 494 K N 0.183 120.610 120.400 0.046 0.000 2.034 494 K HA -0.195 4.125 4.320 0.000 0.000 0.214 494 K C -0.967 175.543 176.600 -0.149 0.000 1.051 494 K CA 2.152 58.377 56.287 -0.103 0.000 0.931 494 K CB -1.541 30.982 32.500 0.037 0.000 0.715 494 K HN 0.163 nan 8.250 nan 0.000 0.446 495 P HA -0.037 nan 4.420 nan 0.000 0.259 495 P C 0.419 177.613 177.300 -0.176 0.000 1.530 495 P CA -0.152 62.859 63.100 -0.149 0.000 1.022 495 P CB -0.531 31.105 31.700 -0.106 0.000 1.514 496 W N 0.532 121.659 121.300 -0.289 0.000 2.342 496 W HA -0.144 4.516 4.660 -0.000 0.000 0.297 496 W C 0.566 176.948 176.519 -0.229 0.000 1.213 496 W CA 0.347 57.513 57.345 -0.299 0.000 1.251 496 W CB -1.457 27.785 29.460 -0.363 0.000 1.136 496 W HN -0.136 nan 8.180 nan 0.000 0.526 497 L N 1.938 122.547 121.223 -1.023 0.000 2.456 497 L HA -0.153 4.187 4.340 0.000 0.000 0.224 497 L C 2.219 178.792 176.870 -0.496 0.000 1.148 497 L CA 1.166 55.452 54.840 -0.923 0.000 0.825 497 L CB -0.477 41.190 42.059 -0.653 0.000 0.937 497 L HN 0.044 nan 8.230 nan 0.000 0.450 498 V N -5.045 114.569 119.914 -0.500 0.000 3.483 498 V HA 0.186 4.306 4.120 0.000 0.000 0.301 498 V C 0.893 176.924 176.094 -0.105 0.000 1.389 498 V CA -0.447 61.579 62.300 -0.457 0.000 1.101 498 V CB -0.128 31.230 31.823 -0.775 0.000 0.971 498 V HN 0.116 nan 8.190 nan 0.000 0.434 499 Q N 1.852 121.610 119.800 -0.071 0.000 2.421 499 Q HA 0.211 4.551 4.340 0.000 0.000 0.255 499 Q C -0.195 175.760 176.000 -0.075 0.000 1.013 499 Q CA 0.241 56.045 55.803 0.002 0.000 0.895 499 Q CB 0.692 29.419 28.738 -0.019 0.000 1.271 499 Q HN 0.530 nan 8.270 nan 0.000 0.460 500 D N 1.536 121.746 120.400 -0.317 0.000 2.487 500 D HA -0.073 4.567 4.640 0.000 0.000 0.243 500 D C 0.199 176.331 176.300 -0.280 0.000 1.154 500 D CA 0.283 53.862 54.000 -0.702 0.000 0.876 500 D CB 0.717 41.007 40.800 -0.849 0.000 1.161 500 D HN 0.176 nan 8.370 nan 0.000 0.478 501 Q N 3.288 122.968 119.800 -0.200 0.000 2.246 501 Q HA 0.095 4.435 4.340 0.000 0.000 0.202 501 Q C 1.395 177.358 176.000 -0.063 0.000 0.883 501 Q CA -0.001 55.772 55.803 -0.050 0.000 0.952 501 Q CB 0.208 28.967 28.738 0.035 0.000 1.078 501 Q HN 0.501 nan 8.270 nan 0.000 0.493 502 R N 0.490 120.916 120.500 -0.124 0.000 2.148 502 R HA -0.102 4.238 4.340 0.000 0.000 0.227 502 R C 1.904 178.165 176.300 -0.065 0.000 1.103 502 R CA 0.862 56.906 56.100 -0.094 0.000 0.983 502 R CB 0.210 30.441 30.300 -0.116 0.000 0.874 502 R HN 0.347 nan 8.270 nan 0.000 0.451 503 E N 0.403 120.568 120.200 -0.059 0.000 2.072 503 E HA -0.177 4.173 4.350 0.000 0.000 0.191 503 E C 1.807 178.399 176.600 -0.014 0.000 0.985 503 E CA 1.161 57.538 56.400 -0.037 0.000 0.801 503 E CB 0.031 29.709 29.700 -0.036 0.000 0.750 503 E HN 0.346 nan 8.360 nan 0.000 0.452 504 A N 1.302 124.127 122.820 0.008 0.000 1.898 504 A HA -0.212 4.108 4.320 0.000 0.000 0.216 504 A C 2.044 179.619 177.584 -0.014 0.000 1.181 504 A CA 1.549 53.601 52.037 0.025 0.000 0.620 504 A CB -0.550 18.491 19.000 0.068 0.000 0.819 504 A HN 0.397 nan 8.150 nan 0.000 0.442 505 E N 0.574 120.757 120.200 -0.029 0.000 2.118 505 E HA -0.191 4.159 4.350 0.000 0.000 0.195 505 E C 1.997 178.559 176.600 -0.064 0.000 0.992 505 E CA 1.544 57.911 56.400 -0.054 0.000 0.804 505 E CB -0.114 29.553 29.700 -0.055 0.000 0.741 505 E HN 0.728 nan 8.360 nan 0.000 0.458 506 S N -0.070 115.600 115.700 -0.050 0.000 2.555 506 S HA -0.012 4.458 4.470 0.000 0.000 0.230 506 S C 0.779 175.355 174.600 -0.039 0.000 0.978 506 S CA -0.065 58.106 58.200 -0.048 0.000 0.934 506 S CB -0.145 63.030 63.200 -0.041 0.000 0.766 506 S HN 0.103 nan 8.310 nan 0.000 0.533 507 R N 1.939 122.421 120.500 -0.030 0.000 2.404 507 R HA 0.325 4.665 4.340 0.000 0.000 0.291 507 R C -1.803 174.488 176.300 -0.015 0.000 1.025 507 R CA -2.040 54.052 56.100 -0.014 0.000 0.991 507 R CB 0.414 30.720 30.300 0.009 0.000 1.053 507 R HN 0.144 nan 8.270 nan 0.000 0.479 508 P HA -0.100 nan 4.420 nan 0.000 0.233 508 P C -0.210 177.143 177.300 0.088 0.000 1.167 508 P CA 0.980 64.099 63.100 0.032 0.000 0.770 508 P CB 0.225 31.944 31.700 0.032 0.000 0.837 509 D N -0.460 119.993 120.400 0.088 0.000 2.395 509 D HA 0.122 4.762 4.640 0.000 0.000 0.226 509 D C -0.128 176.165 176.300 -0.011 0.000 1.146 509 D CA -0.709 53.398 54.000 0.179 0.000 0.830 509 D CB -0.253 40.660 40.800 0.188 0.000 0.958 509 D HN -0.041 nan 8.370 nan 0.000 0.501 510 V N 0.487 120.300 119.914 -0.168 0.000 2.612 510 V HA 0.239 4.359 4.120 0.000 0.000 0.301 510 V C -0.492 175.416 176.094 -0.309 0.000 1.059 510 V CA -1.134 60.965 62.300 -0.336 0.000 0.886 510 V CB 2.271 34.008 31.823 -0.144 0.000 1.007 510 V HN 0.017 nan 8.190 nan 0.000 0.426 511 V N 4.866 124.527 119.914 -0.423 0.000 2.509 511 V HA 0.677 4.797 4.120 0.000 0.000 0.284 511 V C 0.155 176.172 176.094 -0.128 0.000 1.047 511 V CA 0.410 62.605 62.300 -0.176 0.000 0.952 511 V CB 2.054 33.881 31.823 0.007 0.000 0.988 511 V HN 1.028 nan 8.190 nan 0.000 0.469 512 T N 6.699 121.134 114.554 -0.198 0.000 2.824 512 T HA 0.639 4.989 4.350 0.000 0.000 0.282 512 T C -1.459 173.070 174.700 -0.285 0.000 0.993 512 T CA -0.098 61.913 62.100 -0.149 0.000 0.967 512 T CB 1.117 69.913 68.868 -0.119 0.000 0.960 512 T HN 0.531 nan 8.240 nan 0.000 0.441 513 Y N 1.565 121.892 120.300 0.044 0.000 2.462 513 Y HA 0.566 5.116 4.550 -0.000 0.000 0.346 513 Y C 0.324 176.214 175.900 -0.016 0.000 0.976 513 Y CA -1.067 57.045 58.100 0.019 0.000 1.044 513 Y CB 1.886 40.325 38.460 -0.034 0.000 1.230 513 Y HN 0.703 nan 8.280 nan 0.000 0.455 514 E N -0.543 119.725 120.200 0.113 0.000 2.366 514 E HA 0.540 4.890 4.350 0.000 0.000 0.278 514 E C -1.106 175.504 176.600 0.016 0.000 0.923 514 E CA -1.232 55.193 56.400 0.042 0.000 0.761 514 E CB 1.857 31.573 29.700 0.027 0.000 1.231 514 E HN 0.513 nan 8.360 nan 0.000 0.443 515 T N -0.482 114.062 114.554 -0.017 0.000 2.764 515 T HA 0.257 4.607 4.350 0.000 0.000 0.284 515 T C 0.374 175.081 174.700 0.012 0.000 0.987 515 T CA -0.799 61.290 62.100 -0.019 0.000 0.946 515 T CB 0.707 69.550 68.868 -0.042 0.000 1.094 515 T HN 0.462 nan 8.240 nan 0.000 0.532 516 E N -0.060 120.155 120.200 0.024 0.000 2.351 516 E HA 0.287 4.637 4.350 0.000 0.000 0.255 516 E C -0.186 176.442 176.600 0.046 0.000 1.188 516 E CA -0.582 55.837 56.400 0.032 0.000 0.940 516 E CB 0.893 30.614 29.700 0.034 0.000 1.094 516 E HN 0.446 nan 8.360 nan 0.000 0.474 517 V N 2.444 122.386 119.914 0.047 0.000 2.485 517 V HA -0.054 4.066 4.120 0.000 0.000 0.287 517 V C 0.612 176.750 176.094 0.074 0.000 1.022 517 V CA 0.220 62.558 62.300 0.063 0.000 1.067 517 V CB -0.399 31.453 31.823 0.049 0.000 0.967 517 V HN 0.369 nan 8.190 nan 0.000 0.479 518 L N 5.418 126.702 121.223 0.101 0.000 2.540 518 L HA 0.078 4.418 4.340 0.000 0.000 0.276 518 L C 1.090 178.013 176.870 0.089 0.000 1.212 518 L CA 0.126 55.028 54.840 0.104 0.000 0.893 518 L CB 0.105 42.247 42.059 0.138 0.000 1.138 518 L HN 0.623 nan 8.230 nan 0.000 0.491 519 D N 0.549 120.992 120.400 0.071 0.000 2.338 519 D HA 0.056 4.696 4.640 0.000 0.000 0.208 519 D C 0.323 176.652 176.300 0.050 0.000 0.997 519 D CA 0.879 54.912 54.000 0.055 0.000 0.880 519 D CB 0.601 41.427 40.800 0.044 0.000 0.980 519 D HN 0.455 nan 8.370 nan 0.000 0.509 520 E N 1.073 121.304 120.200 0.052 0.000 2.272 520 E HA 0.313 4.663 4.350 0.000 0.000 0.269 520 E C -2.447 174.183 176.600 0.050 0.000 0.877 520 E CA -1.931 54.492 56.400 0.038 0.000 0.755 520 E CB 2.571 32.283 29.700 0.020 0.000 1.192 520 E HN -0.032 nan 8.360 nan 0.000 0.422 521 P HA 0.108 nan 4.420 nan 0.000 0.269 521 P C -0.376 176.960 177.300 0.059 0.000 1.209 521 P CA -0.273 62.856 63.100 0.048 0.000 0.776 521 P CB 0.704 32.407 31.700 0.004 0.000 0.876 522 V N 4.320 124.311 119.914 0.129 0.000 2.407 522 V HA 0.316 4.436 4.120 0.000 0.000 0.291 522 V C 0.658 176.871 176.094 0.199 0.000 1.018 522 V CA -0.644 61.750 62.300 0.156 0.000 0.842 522 V CB 1.133 33.096 31.823 0.233 0.000 0.996 522 V HN 0.463 nan 8.190 nan 0.000 0.426 523 R N 3.377 123.933 120.500 0.093 0.000 2.297 523 R HA 0.726 5.066 4.340 0.000 0.000 0.308 523 R C -0.755 175.603 176.300 0.097 0.000 1.029 523 R CA -0.542 55.593 56.100 0.059 0.000 0.929 523 R CB 1.899 32.208 30.300 0.015 0.000 1.046 523 R HN 0.615 nan 8.270 nan 0.000 0.461 524 V N -1.190 118.782 119.914 0.098 0.000 2.588 524 V HA 0.654 4.774 4.120 0.000 0.000 0.304 524 V C -0.450 175.686 176.094 0.069 0.000 1.042 524 V CA -0.647 61.720 62.300 0.112 0.000 0.877 524 V CB 2.005 33.958 31.823 0.216 0.000 0.996 524 V HN 0.681 nan 8.190 nan 0.000 0.425 525 S N 2.582 118.309 115.700 0.045 0.000 2.737 525 S HA 0.893 5.363 4.470 0.000 0.000 0.269 525 S C -0.019 174.575 174.600 -0.010 0.000 1.150 525 S CA 0.558 58.807 58.200 0.081 0.000 1.077 525 S CB 0.617 63.842 63.200 0.042 0.000 1.075 525 S HN 2.273 nan 8.310 nan 0.000 0.476 526 G N 1.948 110.789 108.800 0.068 0.000 2.332 526 G HA2 0.173 4.133 3.960 0.000 0.000 0.265 526 G HA3 0.173 4.133 3.960 0.000 0.000 0.265 526 G C -1.802 173.044 174.900 -0.090 0.000 1.329 526 G CA -0.217 44.744 45.100 -0.232 0.000 0.949 526 G HN 0.918 nan 8.290 nan 0.000 0.476 527 V N 2.578 122.385 119.914 -0.179 0.000 2.328 527 V HA 0.520 4.640 4.120 0.000 0.000 0.278 527 V C -2.059 173.988 176.094 -0.078 0.000 1.021 527 V CA -1.159 61.082 62.300 -0.098 0.000 0.838 527 V CB 1.360 33.105 31.823 -0.130 0.000 0.999 527 V HN 0.541 nan 8.190 nan 0.000 0.447 528 P HA 0.296 nan 4.420 nan 0.000 0.280 528 P C -0.769 176.473 177.300 -0.095 0.000 1.244 528 P CA -0.172 62.897 63.100 -0.051 0.000 0.784 528 P CB 1.046 32.739 31.700 -0.012 0.000 0.913 529 V N 2.791 122.610 119.914 -0.158 0.000 2.384 529 V HA 0.550 4.670 4.120 0.000 0.000 0.287 529 V C 0.375 176.230 176.094 -0.397 0.000 1.020 529 V CA -0.956 61.174 62.300 -0.283 0.000 0.850 529 V CB 1.325 32.968 31.823 -0.299 0.000 0.987 529 V HN 0.637 nan 8.190 nan 0.000 0.436 530 A N 3.096 125.551 122.820 -0.608 0.000 2.350 530 A HA 0.464 4.784 4.320 0.000 0.000 0.293 530 A C -0.092 177.101 177.584 -0.652 0.000 1.231 530 A CA -0.130 51.498 52.037 -0.682 0.000 0.883 530 A CB -0.093 18.264 19.000 -1.072 0.000 1.133 530 A HN 0.854 nan 8.150 nan 0.000 0.533 531 D N 2.756 122.946 120.400 -0.350 0.000 2.493 531 D HA 0.415 5.055 4.640 0.000 0.000 0.235 531 D C -0.875 175.354 176.300 -0.119 0.000 1.117 531 D CA -0.047 53.872 54.000 -0.135 0.000 0.930 531 D CB 0.328 41.161 40.800 0.054 0.000 1.010 531 D HN 0.377 nan 8.370 nan 0.000 0.514 532 L N 3.510 124.623 121.223 -0.182 0.000 2.295 532 L HA 0.573 4.913 4.340 0.000 0.000 0.285 532 L C -1.424 175.332 176.870 -0.190 0.000 1.035 532 L CA -0.401 54.355 54.840 -0.140 0.000 0.806 532 L CB 0.722 42.673 42.059 -0.180 0.000 1.214 532 L HN 0.155 nan 8.230 nan 0.000 0.426 533 F N 5.392 125.345 119.950 0.006 0.000 2.363 533 F HA 0.697 5.224 4.527 -0.000 0.000 0.366 533 F C 0.386 176.163 175.800 -0.038 0.000 1.083 533 F CA -0.220 57.777 58.000 -0.004 0.000 1.176 533 F CB 1.069 40.038 39.000 -0.052 0.000 1.432 533 F HN 0.635 nan 8.300 nan 0.000 0.482 534 A N 1.786 124.613 122.820 0.012 0.000 2.354 534 A HA 0.976 5.296 4.320 0.000 0.000 0.321 534 A C -1.029 176.570 177.584 0.025 0.000 1.125 534 A CA -0.594 51.332 52.037 -0.184 0.000 0.799 534 A CB 1.293 19.671 19.000 -1.038 0.000 1.293 534 A HN 0.670 nan 8.150 nan 0.000 0.452 535 A N -0.042 122.837 122.820 0.098 0.000 2.435 535 A HA 0.870 5.190 4.320 0.000 0.000 0.304 535 A C -0.375 177.398 177.584 0.316 0.000 1.064 535 A CA -0.222 51.939 52.037 0.207 0.000 0.727 535 A CB 1.685 20.769 19.000 0.139 0.000 1.284 535 A HN 1.453 nan 8.150 nan 0.000 0.415 536 T N -0.613 114.118 114.554 0.295 0.000 2.912 536 T HA 0.461 4.811 4.350 0.000 0.000 0.299 536 T C 1.084 175.861 174.700 0.129 0.000 1.052 536 T CA 0.301 62.539 62.100 0.231 0.000 0.996 536 T CB 1.345 70.371 68.868 0.263 0.000 1.070 536 T HN 1.444 nan 8.240 nan 0.000 0.465 537 S N 2.362 118.107 115.700 0.076 0.000 2.489 537 S HA 0.251 4.721 4.470 0.000 0.000 0.228 537 S C 1.185 175.815 174.600 0.051 0.000 0.995 537 S CA 0.366 58.599 58.200 0.055 0.000 0.934 537 S CB -0.357 62.866 63.200 0.037 0.000 0.771 537 S HN 0.917 nan 8.310 nan 0.000 0.522 538 G N 0.883 109.713 108.800 0.050 0.000 2.525 538 G HA2 0.421 4.381 3.960 0.000 0.000 0.287 538 G HA3 0.421 4.381 3.960 0.000 0.000 0.287 538 G C 0.585 175.524 174.900 0.066 0.000 1.350 538 G CA 0.114 45.241 45.100 0.045 0.000 1.039 538 G HN 0.384 nan 8.290 nan 0.000 0.513 539 T N -2.977 111.619 114.554 0.070 0.000 3.105 539 T HA 0.291 4.641 4.350 0.000 0.000 0.253 539 T C -0.050 174.725 174.700 0.125 0.000 1.047 539 T CA 0.061 62.214 62.100 0.088 0.000 0.944 539 T CB 0.295 69.218 68.868 0.092 0.000 1.016 539 T HN 0.394 nan 8.240 nan 0.000 0.544 540 D N -0.576 119.888 120.400 0.107 0.000 2.622 540 D HA 0.664 5.304 4.640 0.000 0.000 0.255 540 D C -1.544 174.762 176.300 0.010 0.000 1.246 540 D CA -0.238 53.826 54.000 0.106 0.000 0.795 540 D CB 2.226 43.093 40.800 0.111 0.000 1.369 540 D HN 0.032 nan 8.370 nan 0.000 0.425 541 S N 0.061 115.725 115.700 -0.061 0.000 2.622 541 S HA 0.362 4.832 4.470 0.000 0.000 0.275 541 S C -2.152 172.166 174.600 -0.470 0.000 1.112 541 S CA -0.703 57.301 58.200 -0.327 0.000 0.837 541 S CB 1.258 64.134 63.200 -0.539 0.000 1.082 541 S HN 0.403 nan 8.310 nan 0.000 0.456 542 D N 0.430 120.454 120.400 -0.626 0.000 2.269 542 D HA 0.630 5.270 4.640 0.000 0.000 0.244 542 D C -1.394 174.462 176.300 -0.740 0.000 0.992 542 D CA 0.012 53.734 54.000 -0.464 0.000 0.894 542 D CB 0.955 41.627 40.800 -0.214 0.000 1.248 542 D HN 0.428 nan 8.370 nan 0.000 0.468 543 W N 1.362 122.628 121.300 -0.057 0.000 2.587 543 W HA 0.462 5.122 4.660 -0.000 0.000 0.324 543 W C -0.996 175.490 176.519 -0.055 0.000 1.008 543 W CA -0.901 56.407 57.345 -0.061 0.000 1.265 543 W CB 1.245 30.613 29.460 -0.154 0.000 1.328 543 W HN -0.059 nan 8.180 nan 0.000 0.432 544 V N 4.604 124.560 119.914 0.069 0.000 2.370 544 V HA 0.447 4.567 4.120 0.000 0.000 0.279 544 V C -0.177 175.895 176.094 -0.038 0.000 1.029 544 V CA -0.896 61.291 62.300 -0.187 0.000 0.870 544 V CB 1.096 32.507 31.823 -0.687 0.000 0.984 544 V HN 0.278 nan 8.190 nan 0.000 0.451 545 V N 6.021 125.979 119.914 0.073 0.000 2.448 545 V HA 0.497 4.617 4.120 0.000 0.000 0.295 545 V C -0.167 175.982 176.094 0.091 0.000 1.025 545 V CA -0.897 61.461 62.300 0.097 0.000 0.859 545 V CB 1.746 33.640 31.823 0.120 0.000 0.988 545 V HN 0.885 nan 8.190 nan 0.000 0.431 546 K N 4.845 125.292 120.400 0.078 0.000 2.292 546 K HA 0.677 4.997 4.320 0.000 0.000 0.257 546 K C -1.231 175.437 176.600 0.114 0.000 0.940 546 K CA -0.860 55.505 56.287 0.130 0.000 0.811 546 K CB 2.668 35.260 32.500 0.154 0.000 1.120 546 K HN 0.442 nan 8.250 nan 0.000 0.428 547 L N 4.574 125.877 121.223 0.133 0.000 2.262 547 L HA 0.462 4.802 4.340 0.000 0.000 0.288 547 L C -1.245 175.734 176.870 0.182 0.000 1.035 547 L CA -0.279 54.639 54.840 0.131 0.000 0.820 547 L CB 0.460 42.598 42.059 0.131 0.000 1.204 547 L HN 0.589 nan 8.230 nan 0.000 0.424 548 I N 3.752 124.433 120.570 0.186 0.000 2.603 548 I HA 0.359 4.529 4.170 0.000 0.000 0.300 548 I C -0.796 175.530 176.117 0.348 0.000 1.017 548 I CA -0.577 60.858 61.300 0.224 0.000 1.098 548 I CB 1.985 40.081 38.000 0.161 0.000 1.279 548 I HN 0.507 nan 8.210 nan 0.000 0.437 549 D N 5.242 125.874 120.400 0.386 0.000 2.460 549 D HA 0.279 4.919 4.640 0.000 0.000 0.232 549 D C -0.878 175.666 176.300 0.407 0.000 1.079 549 D CA -0.324 54.010 54.000 0.558 0.000 0.864 549 D CB 1.086 42.139 40.800 0.423 0.000 1.048 549 D HN 0.087 nan 8.370 nan 0.000 0.523 550 V N 4.912 125.025 119.914 0.332 0.000 2.470 550 V HA 0.101 4.221 4.120 0.000 0.000 0.276 550 V C 0.815 177.002 176.094 0.154 0.000 1.040 550 V CA -0.502 61.922 62.300 0.207 0.000 1.008 550 V CB 0.820 32.719 31.823 0.127 0.000 0.990 550 V HN 0.505 nan 8.190 nan 0.000 0.477 551 Q N 5.489 125.331 119.800 0.070 0.000 2.443 551 Q HA 0.270 4.610 4.340 0.000 0.000 0.232 551 Q C -2.210 173.636 176.000 -0.257 0.000 1.026 551 Q CA -1.989 53.690 55.803 -0.207 0.000 0.924 551 Q CB -0.080 28.633 28.738 -0.043 0.000 1.256 551 Q HN 0.443 nan 8.270 nan 0.000 0.519 552 P HA -0.072 nan 4.420 nan 0.000 0.266 552 P C 0.059 177.312 177.300 -0.078 0.000 1.193 552 P CA 0.495 63.485 63.100 -0.184 0.000 0.770 552 P CB 0.416 32.030 31.700 -0.144 0.000 0.836 553 A N 3.309 126.106 122.820 -0.037 0.000 1.971 553 A HA -0.166 4.154 4.320 0.000 0.000 0.222 553 A C 0.928 178.504 177.584 -0.013 0.000 1.182 553 A CA 1.868 53.895 52.037 -0.016 0.000 0.649 553 A CB -0.619 18.377 19.000 -0.007 0.000 0.818 553 A HN 0.498 nan 8.150 nan 0.000 0.458 554 M N -0.688 118.902 119.600 -0.018 0.000 2.378 554 M HA 0.305 4.785 4.480 0.000 0.000 0.289 554 M C -1.177 175.112 176.300 -0.018 0.000 1.136 554 M CA -0.098 55.195 55.300 -0.013 0.000 0.917 554 M CB 1.987 34.583 32.600 -0.007 0.000 1.669 554 M HN 0.222 nan 8.290 nan 0.000 0.461 555 T N -0.796 113.748 114.554 -0.017 0.000 3.150 555 T HA 0.404 4.754 4.350 0.000 0.000 0.383 555 T C -2.027 172.665 174.700 -0.014 0.000 1.313 555 T CA -1.345 60.744 62.100 -0.018 0.000 1.235 555 T CB 0.688 69.539 68.868 -0.028 0.000 1.088 555 T HN 0.375 nan 8.240 nan 0.000 0.556 556 P HA -0.090 nan 4.420 nan 0.000 0.219 556 P C 0.537 177.831 177.300 -0.010 0.000 1.146 556 P CA 1.060 64.156 63.100 -0.008 0.000 0.808 556 P CB 0.262 31.960 31.700 -0.004 0.000 0.779 557 D N -0.805 119.589 120.400 -0.011 0.000 2.317 557 D HA -0.037 4.603 4.640 0.000 0.000 0.211 557 D C 0.394 176.681 176.300 -0.022 0.000 0.966 557 D CA 1.170 55.162 54.000 -0.014 0.000 0.876 557 D CB -0.198 40.596 40.800 -0.010 0.000 0.927 557 D HN 0.194 nan 8.370 nan 0.000 0.519 558 D N -1.308 119.076 120.400 -0.027 0.000 2.823 558 D HA 0.143 4.783 4.640 0.000 0.000 0.255 558 D C -2.059 174.222 176.300 -0.032 0.000 1.257 558 D CA -1.734 52.243 54.000 -0.038 0.000 0.803 558 D CB 1.187 41.953 40.800 -0.058 0.000 1.384 558 D HN -0.245 nan 8.370 nan 0.000 0.541 559 P HA -0.236 nan 4.420 nan 0.000 0.218 559 P C 1.294 178.592 177.300 -0.004 0.000 1.152 559 P CA 1.565 64.658 63.100 -0.011 0.000 0.857 559 P CB 0.094 31.788 31.700 -0.009 0.000 0.787 560 K N -1.322 119.074 120.400 -0.006 0.000 2.360 560 K HA -0.069 4.251 4.320 0.000 0.000 0.201 560 K C 1.335 177.964 176.600 0.049 0.000 1.046 560 K CA 1.225 57.522 56.287 0.017 0.000 0.945 560 K CB -0.502 32.003 32.500 0.009 0.000 0.750 560 K HN 0.079 nan 8.250 nan 0.000 0.464 561 M N 1.494 121.093 119.600 -0.002 0.000 2.556 561 M HA 0.127 4.607 4.480 0.000 0.000 0.245 561 M C 0.689 177.022 176.300 0.054 0.000 1.128 561 M CA 0.065 55.357 55.300 -0.013 0.000 1.069 561 M CB -0.273 32.254 32.600 -0.123 0.000 1.469 561 M HN 0.194 nan 8.290 nan 0.000 0.494 562 G N 0.226 109.049 108.800 0.037 0.000 2.248 562 G HA2 0.325 4.285 3.960 0.000 0.000 0.260 562 G HA3 0.325 4.285 3.960 0.000 0.000 0.260 562 G C 1.119 176.048 174.900 0.048 0.000 1.214 562 G CA 0.402 45.517 45.100 0.024 0.000 0.979 562 G HN 0.697 nan 8.290 nan 0.000 0.454 563 G N 1.651 110.472 108.800 0.035 0.000 2.168 563 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 563 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 563 G C 0.488 175.434 174.900 0.077 0.000 0.977 563 G CA 0.695 45.817 45.100 0.037 0.000 0.659 563 G HN 1.127 nan 8.290 nan 0.000 0.533 564 Y N 1.786 122.075 120.300 -0.019 0.000 2.721 564 Y HA 0.341 4.891 4.550 0.000 0.000 0.329 564 Y C 0.849 176.760 175.900 0.019 0.000 1.211 564 Y CA 0.564 58.659 58.100 -0.007 0.000 1.512 564 Y CB 0.460 38.910 38.460 -0.016 0.000 1.249 564 Y HN 0.338 nan 8.280 nan 0.000 0.549 565 E N 6.785 126.923 120.200 -0.103 0.000 1.932 565 E HA 0.148 4.498 4.350 0.000 0.000 0.259 565 E C -1.193 175.453 176.600 0.077 0.000 1.099 565 E CA -0.537 55.871 56.400 0.014 0.000 0.970 565 E CB 0.234 29.910 29.700 -0.039 0.000 1.143 565 E HN 0.438 nan 8.360 nan 0.000 0.441 566 L N 4.828 126.243 121.223 0.320 0.000 2.315 566 L HA 0.294 4.634 4.340 0.000 0.000 0.283 566 L C -2.494 174.512 176.870 0.227 0.000 1.089 566 L CA -1.907 53.134 54.840 0.335 0.000 0.833 566 L CB 0.389 42.646 42.059 0.330 0.000 1.170 566 L HN 0.132 nan 8.230 nan 0.000 0.442 567 P HA 0.092 nan 4.420 nan 0.000 0.287 567 P C 0.573 178.045 177.300 0.287 0.000 1.307 567 P CA -0.313 62.913 63.100 0.210 0.000 0.777 567 P CB 1.213 33.027 31.700 0.191 0.000 0.883 568 V N 0.824 120.848 119.914 0.183 0.000 3.354 568 V HA 0.201 4.321 4.120 0.000 0.000 0.258 568 V C 0.655 176.755 176.094 0.009 0.000 1.159 568 V CA 0.614 62.954 62.300 0.066 0.000 1.125 568 V CB -0.428 31.253 31.823 -0.236 0.000 0.774 568 V HN 0.609 nan 8.190 nan 0.000 0.464 569 S N 0.992 116.753 115.700 0.103 0.000 2.582 569 S HA 0.711 5.181 4.470 0.000 0.000 0.287 569 S C -1.051 173.662 174.600 0.188 0.000 1.146 569 S CA -0.654 57.609 58.200 0.104 0.000 0.941 569 S CB 1.175 64.410 63.200 0.059 0.000 1.115 569 S HN 0.658 nan 8.310 nan 0.000 0.458 570 M N 2.635 122.395 119.600 0.266 0.000 2.413 570 M HA 0.765 5.245 4.480 0.000 0.000 0.287 570 M C -1.844 174.786 176.300 0.549 0.000 1.186 570 M CA -0.681 54.850 55.300 0.384 0.000 0.927 570 M CB 2.143 35.025 32.600 0.471 0.000 1.715 570 M HN 0.486 nan 8.290 nan 0.000 0.478 571 D N 0.967 121.688 120.400 0.534 0.000 2.643 571 D HA 0.695 5.335 4.640 0.000 0.000 0.283 571 D C -1.963 174.595 176.300 0.429 0.000 1.242 571 D CA -0.377 54.011 54.000 0.647 0.000 0.863 571 D CB 3.158 44.369 40.800 0.685 0.000 1.382 571 D HN 0.844 nan 8.370 nan 0.000 0.444 572 I N 1.071 121.869 120.570 0.381 0.000 2.569 572 I HA 0.604 4.774 4.170 0.000 0.000 0.296 572 I C -1.575 174.581 176.117 0.065 0.000 1.028 572 I CA -0.902 60.445 61.300 0.078 0.000 1.082 572 I CB 1.479 39.372 38.000 -0.178 0.000 1.264 572 I HN 0.267 nan 8.210 nan 0.000 0.429 573 F N 6.884 126.672 119.950 -0.270 0.000 2.536 573 F HA 0.508 5.035 4.527 -0.000 0.000 0.322 573 F C -0.341 175.405 175.800 -0.090 0.000 1.144 573 F CA -0.742 57.029 58.000 -0.382 0.000 0.924 573 F CB 1.179 39.472 39.000 -1.177 0.000 1.181 573 F HN 0.395 nan 8.300 nan 0.000 0.438 574 R N 4.019 124.350 120.500 -0.281 0.000 2.272 574 R HA 0.274 4.614 4.340 0.000 0.000 0.334 574 R C 1.438 177.790 176.300 0.088 0.000 1.117 574 R CA 0.669 56.744 56.100 -0.041 0.000 0.966 574 R CB 0.508 30.865 30.300 0.094 0.000 1.049 574 R HN 0.998 nan 8.270 nan 0.000 0.477 575 G N 4.928 113.906 108.800 0.296 0.000 2.596 575 G HA2 -0.403 3.557 3.960 0.000 0.000 0.223 575 G HA3 -0.403 3.557 3.960 0.000 0.000 0.223 575 G C 1.287 176.416 174.900 0.382 0.000 1.120 575 G CA 1.196 46.641 45.100 0.575 0.000 0.752 575 G HN 0.782 nan 8.290 nan 0.000 0.596 576 R N -0.716 119.837 120.500 0.088 0.000 2.193 576 R HA -0.073 4.267 4.340 0.000 0.000 0.229 576 R C 1.240 177.451 176.300 -0.149 0.000 1.110 576 R CA 1.319 57.381 56.100 -0.063 0.000 0.988 576 R CB -0.542 29.677 30.300 -0.135 0.000 0.871 576 R HN 0.455 nan 8.270 nan 0.000 0.458 577 Y N 0.773 121.188 120.300 0.191 0.000 2.493 577 Y HA 0.294 4.844 4.550 0.000 0.000 0.275 577 Y C 2.184 178.134 175.900 0.082 0.000 1.183 577 Y CA -0.754 57.418 58.100 0.120 0.000 1.258 577 Y CB -0.177 38.408 38.460 0.208 0.000 1.108 577 Y HN 0.005 nan 8.280 nan 0.000 0.521 578 R N 1.035 121.749 120.500 0.357 0.000 2.096 578 R HA -0.236 4.104 4.340 0.000 0.000 0.240 578 R C 1.646 177.936 176.300 -0.016 0.000 1.139 578 R CA 2.104 58.351 56.100 0.245 0.000 0.952 578 R CB 0.102 30.433 30.300 0.050 0.000 0.854 578 R HN 0.270 nan 8.270 nan 0.000 0.436 579 K N -1.043 119.336 120.400 -0.035 0.000 2.098 579 K HA -0.014 4.306 4.320 0.000 0.000 0.203 579 K C 0.067 176.624 176.600 -0.072 0.000 1.051 579 K CA 0.868 57.114 56.287 -0.068 0.000 0.957 579 K CB 0.248 32.718 32.500 -0.050 0.000 0.738 579 K HN 0.074 nan 8.250 nan 0.000 0.447 580 D N -1.853 118.526 120.400 -0.036 0.000 2.934 580 D HA 0.129 4.769 4.640 0.000 0.000 0.230 580 D C -0.292 176.065 176.300 0.095 0.000 1.204 580 D CA -0.524 53.477 54.000 0.002 0.000 0.873 580 D CB 1.093 41.936 40.800 0.071 0.000 1.645 580 D HN -0.200 nan 8.370 nan 0.000 0.502 581 F N 1.533 121.619 119.950 0.227 0.000 2.367 581 F HA 0.154 4.681 4.527 0.000 0.000 0.298 581 F C 2.258 178.073 175.800 0.025 0.000 1.094 581 F CA 0.776 58.854 58.000 0.130 0.000 1.409 581 F CB -0.142 38.831 39.000 -0.045 0.000 1.064 581 F HN 0.486 nan 8.300 nan 0.000 0.528 582 A N -0.908 122.059 122.820 0.245 0.000 2.030 582 A HA 0.058 4.378 4.320 0.000 0.000 0.215 582 A C 1.028 178.721 177.584 0.181 0.000 1.164 582 A CA 0.506 52.626 52.037 0.137 0.000 0.697 582 A CB -0.050 19.003 19.000 0.088 0.000 0.827 582 A HN 0.035 nan 8.150 nan 0.000 0.457 583 K N 1.570 122.092 120.400 0.204 0.000 2.530 583 K HA 0.303 4.623 4.320 0.000 0.000 0.230 583 K C -3.050 173.668 176.600 0.197 0.000 1.002 583 K CA -1.885 54.508 56.287 0.176 0.000 1.014 583 K CB 1.660 34.223 32.500 0.105 0.000 1.286 583 K HN 0.206 nan 8.250 nan 0.000 0.480 584 P HA 0.104 nan 4.420 nan 0.000 0.268 584 P C -0.640 176.717 177.300 0.095 0.000 1.205 584 P CA 0.123 63.311 63.100 0.148 0.000 0.771 584 P CB 1.115 32.897 31.700 0.137 0.000 0.858 585 E N 0.410 120.558 120.200 -0.086 0.000 2.367 585 E HA 0.572 4.922 4.350 0.000 0.000 0.273 585 E C -0.781 175.402 176.600 -0.695 0.000 0.903 585 E CA -1.147 55.015 56.400 -0.396 0.000 0.764 585 E CB 2.363 31.940 29.700 -0.206 0.000 1.252 585 E HN 0.485 nan 8.360 nan 0.000 0.446 586 A N 2.670 124.830 122.820 -1.100 0.000 2.386 586 A HA 0.388 4.708 4.320 0.000 0.000 0.248 586 A C -0.385 177.039 177.584 -0.267 0.000 1.082 586 A CA -0.114 51.456 52.037 -0.778 0.000 0.789 586 A CB 0.179 18.785 19.000 -0.658 0.000 1.025 586 A HN 0.518 nan 8.150 nan 0.000 0.490 587 L N 1.138 122.312 121.223 -0.082 0.000 2.357 587 L HA 0.317 4.657 4.340 0.000 0.000 0.273 587 L C 0.570 177.448 176.870 0.013 0.000 1.080 587 L CA -0.397 54.452 54.840 0.015 0.000 0.803 587 L CB 1.058 43.202 42.059 0.141 0.000 1.174 587 L HN 0.785 nan 8.230 nan 0.000 0.443 588 Q N 3.122 122.931 119.800 0.016 0.000 2.286 588 Q HA 0.186 4.526 4.340 0.000 0.000 0.267 588 Q C -2.228 173.800 176.000 0.047 0.000 1.028 588 Q CA -1.566 54.246 55.803 0.015 0.000 0.901 588 Q CB 0.888 29.628 28.738 0.005 0.000 1.183 588 Q HN 0.262 nan 8.270 nan 0.000 0.392 589 P HA -0.080 nan 4.420 nan 0.000 0.267 589 P C -0.786 176.546 177.300 0.054 0.000 1.205 589 P CA 0.339 63.472 63.100 0.055 0.000 0.765 589 P CB 0.584 32.308 31.700 0.041 0.000 0.828 590 D N -0.962 119.480 120.400 0.070 0.000 2.978 590 D HA -0.199 4.441 4.640 0.000 0.000 0.205 590 D C 0.128 176.463 176.300 0.059 0.000 1.093 590 D CA 1.484 55.523 54.000 0.064 0.000 1.006 590 D CB -1.269 39.559 40.800 0.045 0.000 1.116 590 D HN 0.535 nan 8.370 nan 0.000 0.419 591 A N 0.588 123.445 122.820 0.062 0.000 2.301 591 A HA 0.529 4.849 4.320 0.000 0.000 0.312 591 A C 0.504 178.127 177.584 0.064 0.000 1.182 591 A CA -0.086 51.977 52.037 0.044 0.000 0.826 591 A CB 0.890 19.905 19.000 0.026 0.000 1.134 591 A HN -0.005 nan 8.150 nan 0.000 0.501 592 T N 3.611 118.188 114.554 0.039 0.000 2.752 592 T HA 0.443 4.793 4.350 0.000 0.000 0.295 592 T C -0.046 174.693 174.700 0.065 0.000 0.923 592 T CA 0.471 62.607 62.100 0.059 0.000 1.112 592 T CB -0.449 68.415 68.868 -0.007 0.000 0.884 592 T HN 0.415 nan 8.240 nan 0.000 0.525 593 L N 2.493 123.756 121.223 0.067 0.000 2.330 593 L HA 0.459 4.799 4.340 0.000 0.000 0.271 593 L C 0.431 177.197 176.870 -0.174 0.000 1.013 593 L CA -1.112 53.684 54.840 -0.073 0.000 0.816 593 L CB 1.541 43.480 42.059 -0.201 0.000 1.287 593 L HN 0.646 nan 8.230 nan 0.000 0.435 594 H N 1.196 120.014 119.070 -0.421 0.000 2.604 594 H HA 0.331 4.887 4.556 -0.000 0.000 0.306 594 H C -1.527 173.386 175.328 -0.691 0.000 1.075 594 H CA -0.514 55.149 56.048 -0.642 0.000 1.357 594 H CB 0.608 30.076 29.762 -0.490 0.000 1.426 594 H HN 0.402 nan 8.280 nan 0.000 0.470 595 Y N 3.242 123.352 120.300 -0.318 0.000 2.341 595 Y HA 0.178 4.728 4.550 0.000 0.000 0.338 595 Y C -0.435 175.244 175.900 -0.367 0.000 0.965 595 Y CA -0.774 57.104 58.100 -0.371 0.000 1.108 595 Y CB 1.374 39.641 38.460 -0.322 0.000 1.180 595 Y HN 0.686 nan 8.280 nan 0.000 0.458 596 H N 4.774 123.628 119.070 -0.360 0.000 2.991 596 H HA 0.514 5.070 4.556 0.000 0.000 0.304 596 H C -1.662 173.596 175.328 -0.117 0.000 1.040 596 H CA -1.058 54.799 56.048 -0.318 0.000 1.410 596 H CB 0.354 29.875 29.762 -0.401 0.000 1.529 596 H HN 0.478 nan 8.280 nan 0.000 0.509 597 F N 1.109 120.802 119.950 -0.428 0.000 2.601 597 F HA 0.534 5.061 4.527 -0.000 0.000 0.309 597 F C -0.608 175.134 175.800 -0.096 0.000 1.089 597 F CA -1.210 56.643 58.000 -0.245 0.000 0.940 597 F CB 0.771 39.472 39.000 -0.497 0.000 1.273 597 F HN 0.326 nan 8.300 nan 0.000 0.450 598 T N 1.265 115.990 114.554 0.286 0.000 2.897 598 T HA 0.695 5.045 4.350 0.000 0.000 0.294 598 T C -0.372 174.553 174.700 0.375 0.000 1.004 598 T CA -0.546 61.683 62.100 0.215 0.000 1.106 598 T CB 0.986 69.993 68.868 0.231 0.000 0.949 598 T HN 0.722 nan 8.240 nan 0.000 0.520 599 L N 2.501 123.838 121.223 0.190 0.000 2.331 599 L HA 0.543 4.883 4.340 0.000 0.000 0.268 599 L C -2.244 174.729 176.870 0.171 0.000 1.015 599 L CA -3.136 51.850 54.840 0.243 0.000 0.807 599 L CB 1.252 43.393 42.059 0.137 0.000 1.293 599 L HN 0.418 nan 8.230 nan 0.000 0.451 600 P HA -0.014 nan 4.420 nan 0.000 0.265 600 P C -0.654 176.655 177.300 0.015 0.000 1.187 600 P CA -0.082 63.069 63.100 0.086 0.000 0.766 600 P CB 0.412 32.162 31.700 0.083 0.000 0.820 601 A N 2.928 125.739 122.820 -0.016 0.000 2.547 601 A HA 0.385 4.705 4.320 0.000 0.000 0.233 601 A C 0.299 177.849 177.584 -0.056 0.000 1.067 601 A CA 0.255 52.295 52.037 0.005 0.000 0.763 601 A CB -0.363 18.684 19.000 0.079 0.000 1.007 601 A HN 0.481 nan 8.150 nan 0.000 0.506 602 V N -1.098 118.818 119.914 0.002 0.000 3.078 602 V HA 0.855 4.975 4.120 0.000 0.000 0.311 602 V C -0.566 175.533 176.094 0.007 0.000 1.138 602 V CA -0.728 61.538 62.300 -0.057 0.000 1.007 602 V CB 2.224 34.032 31.823 -0.024 0.000 1.045 602 V HN 0.911 nan 8.190 nan 0.000 0.432 603 N N 0.481 119.144 118.700 -0.061 0.000 2.679 603 N HA 0.334 5.074 4.740 0.000 0.000 0.240 603 N C -1.144 174.328 175.510 -0.063 0.000 1.537 603 N CA -0.181 52.852 53.050 -0.028 0.000 0.793 603 N CB 0.203 38.643 38.487 -0.079 0.000 1.391 603 N HN 1.097 nan 8.380 nan 0.000 0.524 604 H N -1.005 117.951 119.070 -0.190 0.000 2.737 604 H HA 0.795 5.351 4.556 -0.000 0.000 0.358 604 H C -1.072 174.088 175.328 -0.280 0.000 1.187 604 H CA -0.684 55.190 56.048 -0.290 0.000 1.221 604 H CB 1.619 31.118 29.762 -0.437 0.000 1.799 604 H HN -0.093 nan 8.280 nan 0.000 0.568 605 V N 3.225 122.605 119.914 -0.890 0.000 2.567 605 V HA 0.188 4.308 4.120 0.000 0.000 0.298 605 V C -1.059 174.616 176.094 -0.700 0.000 1.047 605 V CA -0.648 61.330 62.300 -0.537 0.000 0.880 605 V CB 1.014 32.624 31.823 -0.356 0.000 1.009 605 V HN 0.593 nan 8.190 nan 0.000 0.429 606 F N 4.093 123.942 119.950 -0.168 0.000 2.464 606 F HA 0.604 5.131 4.527 0.000 0.000 0.353 606 F C 1.137 176.822 175.800 -0.191 0.000 1.191 606 F CA -0.033 57.903 58.000 -0.107 0.000 1.147 606 F CB 0.606 39.662 39.000 0.094 0.000 1.294 606 F HN 0.605 nan 8.300 nan 0.000 0.583 607 A N 4.092 126.707 122.820 -0.342 0.000 2.325 607 A HA 0.220 4.540 4.320 0.000 0.000 0.260 607 A C 0.575 178.203 177.584 0.073 0.000 1.133 607 A CA -0.603 51.319 52.037 -0.192 0.000 0.801 607 A CB 0.291 19.126 19.000 -0.274 0.000 1.092 607 A HN 0.655 nan 8.150 nan 0.000 0.504 608 K N -0.608 119.856 120.400 0.107 0.000 2.401 608 K HA 0.347 4.667 4.320 0.000 0.000 0.278 608 K C 1.124 177.857 176.600 0.221 0.000 1.018 608 K CA 1.159 57.530 56.287 0.140 0.000 0.981 608 K CB 0.260 32.812 32.500 0.087 0.000 0.933 608 K HN 1.317 nan 8.250 nan 0.000 0.477 609 G N 1.903 110.812 108.800 0.181 0.000 2.241 609 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 609 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 609 G C 0.250 175.233 174.900 0.137 0.000 0.998 609 G CA -0.235 44.947 45.100 0.137 0.000 0.621 609 G HN 0.740 nan 8.290 nan 0.000 0.519 610 H N 0.084 119.220 119.070 0.110 0.000 2.408 610 H HA 0.683 5.239 4.556 -0.000 0.000 0.345 610 H C 0.481 175.890 175.328 0.136 0.000 1.547 610 H CA -0.003 56.136 56.048 0.152 0.000 1.447 610 H CB 0.745 30.646 29.762 0.232 0.000 1.686 610 H HN 0.196 nan 8.280 nan 0.000 0.625 611 R N 0.327 121.003 120.500 0.293 0.000 2.626 611 R HA 0.357 4.697 4.340 0.000 0.000 0.274 611 R C -1.046 175.320 176.300 0.110 0.000 1.031 611 R CA -0.677 55.513 56.100 0.149 0.000 0.898 611 R CB 1.990 32.347 30.300 0.096 0.000 1.222 611 R HN 0.438 nan 8.270 nan 0.000 0.455 612 I N 3.418 123.933 120.570 -0.092 0.000 2.353 612 I HA 0.404 4.574 4.170 0.000 0.000 0.293 612 I C 0.079 176.129 176.117 -0.110 0.000 0.992 612 I CA -0.323 60.790 61.300 -0.312 0.000 1.268 612 I CB 1.531 39.132 38.000 -0.665 0.000 1.387 612 I HN 0.425 nan 8.210 nan 0.000 0.478 613 M N 6.877 126.466 119.600 -0.019 0.000 2.457 613 M HA 0.628 5.108 4.480 0.000 0.000 0.300 613 M C -1.986 174.342 176.300 0.048 0.000 1.141 613 M CA -0.614 54.704 55.300 0.030 0.000 0.901 613 M CB 2.377 35.016 32.600 0.065 0.000 1.687 613 M HN 0.320 nan 8.290 nan 0.000 0.449 614 V N 3.969 123.925 119.914 0.072 0.000 2.487 614 V HA 0.473 4.593 4.120 0.000 0.000 0.298 614 V C -0.841 175.335 176.094 0.136 0.000 1.028 614 V CA -0.533 61.817 62.300 0.084 0.000 0.860 614 V CB 1.881 33.725 31.823 0.036 0.000 0.991 614 V HN 0.873 nan 8.190 nan 0.000 0.427 615 Q N 3.755 123.613 119.800 0.098 0.000 2.340 615 Q HA 0.712 5.052 4.340 0.000 0.000 0.268 615 Q C -1.452 174.574 176.000 0.044 0.000 1.031 615 Q CA -0.529 55.315 55.803 0.068 0.000 0.804 615 Q CB 2.759 31.522 28.738 0.042 0.000 1.286 615 Q HN 0.672 nan 8.270 nan 0.000 0.448 616 I N 3.118 123.698 120.570 0.017 0.000 2.498 616 I HA 0.339 4.509 4.170 0.000 0.000 0.290 616 I C -0.453 175.556 176.117 -0.180 0.000 1.032 616 I CA -0.462 60.846 61.300 0.014 0.000 1.073 616 I CB 1.788 39.885 38.000 0.162 0.000 1.251 616 I HN 0.601 nan 8.210 nan 0.000 0.426 617 Q N 3.009 122.755 119.800 -0.090 0.000 2.693 617 Q HA 0.576 4.916 4.340 0.000 0.000 0.306 617 Q C -1.143 174.910 176.000 0.088 0.000 0.969 617 Q CA -0.905 54.832 55.803 -0.109 0.000 0.757 617 Q CB 1.998 30.651 28.738 -0.142 0.000 1.494 617 Q HN 0.409 nan 8.270 nan 0.000 0.459 618 S N -0.044 115.726 115.700 0.117 0.000 2.730 618 S HA 0.306 4.776 4.470 0.000 0.000 0.244 618 S C -0.789 173.793 174.600 -0.029 0.000 1.022 618 S CA -0.062 58.115 58.200 -0.038 0.000 1.014 618 S CB 0.472 63.586 63.200 -0.142 0.000 0.963 618 S HN 0.558 nan 8.310 nan 0.000 0.540 619 S N 0.243 115.967 115.700 0.039 0.000 2.556 619 S HA 0.664 5.134 4.470 0.000 0.000 0.271 619 S C -1.870 172.906 174.600 0.294 0.000 1.135 619 S CA -0.697 57.595 58.200 0.154 0.000 0.858 619 S CB 1.453 64.750 63.200 0.161 0.000 1.114 619 S HN 0.313 nan 8.310 nan 0.000 0.468 620 W N 1.995 123.432 121.300 0.228 0.000 1.267 620 W HA 0.460 5.120 4.660 0.000 0.000 0.314 620 W C -1.751 174.910 176.519 0.236 0.000 0.896 620 W CA -1.749 55.753 57.345 0.263 0.000 1.521 620 W CB 0.328 29.950 29.460 0.269 0.000 1.654 620 W HN 0.637 nan 8.180 nan 0.000 0.454 621 F N 4.224 124.343 119.950 0.282 0.000 2.375 621 F HA 0.467 4.994 4.527 0.000 0.000 0.333 621 F C -1.060 174.867 175.800 0.212 0.000 1.104 621 F CA -2.220 55.842 58.000 0.105 0.000 1.149 621 F CB 1.205 40.222 39.000 0.029 0.000 1.190 621 F HN -0.092 nan 8.300 nan 0.000 0.533 622 P HA 0.014 nan 4.420 nan 0.000 0.261 622 P C 1.310 178.028 177.300 -0.969 0.000 1.352 622 P CA 0.254 62.568 63.100 -1.309 0.000 0.891 622 P CB 0.247 31.235 31.700 -1.186 0.000 1.383 623 L N -0.228 120.390 121.223 -1.008 0.000 2.012 623 L HA -0.005 4.335 4.340 0.000 0.000 0.210 623 L C 0.299 176.570 176.870 -0.999 0.000 1.073 623 L CA 1.768 55.896 54.840 -1.186 0.000 0.748 623 L CB -1.065 39.785 42.059 -2.014 0.000 0.891 623 L HN -0.123 nan 8.230 nan 0.000 0.431 624 Y N 0.513 120.555 120.300 -0.429 0.000 2.377 624 Y HA 0.325 4.875 4.550 0.000 0.000 0.339 624 Y C -0.036 175.859 175.900 -0.009 0.000 1.011 624 Y CA -1.916 56.066 58.100 -0.197 0.000 1.093 624 Y CB 0.607 39.068 38.460 0.002 0.000 1.201 624 Y HN 0.192 nan 8.280 nan 0.000 0.455 625 D N 2.156 122.686 120.400 0.216 0.000 2.414 625 D HA 0.049 4.689 4.640 0.000 0.000 0.242 625 D C -0.362 176.160 176.300 0.371 0.000 1.129 625 D CA -0.392 53.819 54.000 0.352 0.000 0.885 625 D CB 0.696 41.743 40.800 0.412 0.000 1.198 625 D HN 0.469 nan 8.370 nan 0.000 0.437 626 R N 1.331 122.073 120.500 0.404 0.000 2.537 626 R HA 0.094 4.434 4.340 0.000 0.000 0.280 626 R C 0.643 177.095 176.300 0.254 0.000 1.058 626 R CA -0.368 55.894 56.100 0.269 0.000 1.057 626 R CB 0.242 30.623 30.300 0.135 0.000 0.973 626 R HN 0.458 nan 8.270 nan 0.000 0.438 627 N N 3.434 122.214 118.700 0.133 0.000 2.444 627 N HA 0.076 4.816 4.740 0.000 0.000 0.271 627 N C -1.913 173.609 175.510 0.020 0.000 1.069 627 N CA -1.867 51.205 53.050 0.036 0.000 0.965 627 N CB 1.458 39.922 38.487 -0.038 0.000 1.092 627 N HN 0.255 nan 8.380 nan 0.000 0.476 628 P HA -0.085 nan 4.420 nan 0.000 0.221 628 P C -0.229 177.002 177.300 -0.115 0.000 1.145 628 P CA 1.009 63.920 63.100 -0.316 0.000 0.795 628 P CB 0.226 31.607 31.700 -0.532 0.000 0.775 629 Q N -3.210 116.545 119.800 -0.075 0.000 2.465 629 Q HA -0.207 4.133 4.340 0.000 0.000 0.248 629 Q C 0.040 176.031 176.000 -0.016 0.000 0.819 629 Q CA 0.902 56.680 55.803 -0.042 0.000 1.219 629 Q CB -1.533 27.185 28.738 -0.032 0.000 1.472 629 Q HN 0.273 nan 8.270 nan 0.000 0.630 630 K N 0.132 120.513 120.400 -0.032 0.000 2.535 630 K HA 0.360 4.680 4.320 0.000 0.000 0.250 630 K C -1.260 175.350 176.600 0.017 0.000 0.948 630 K CA -0.775 55.515 56.287 0.005 0.000 0.796 630 K CB 0.862 33.343 32.500 -0.032 0.000 1.216 630 K HN 0.008 nan 8.250 nan 0.000 0.432 631 F N 5.651 125.569 119.950 -0.054 0.000 2.557 631 F HA 0.136 4.663 4.527 -0.000 0.000 0.384 631 F C -0.285 175.481 175.800 -0.057 0.000 1.057 631 F CA 0.245 58.211 58.000 -0.057 0.000 1.169 631 F CB 0.397 39.373 39.000 -0.040 0.000 1.070 631 F HN 0.201 nan 8.300 nan 0.000 0.554 632 V N 4.992 124.510 119.914 -0.660 0.000 2.769 632 V HA 0.499 4.619 4.120 0.000 0.000 0.312 632 V C -2.202 173.446 176.094 -0.744 0.000 1.061 632 V CA -1.966 60.033 62.300 -0.502 0.000 0.931 632 V CB 1.537 33.183 31.823 -0.296 0.000 1.010 632 V HN 0.509 nan 8.190 nan 0.000 0.433 633 P HA -0.047 nan 4.420 nan 0.000 0.216 633 P C 0.173 177.324 177.300 -0.247 0.000 1.150 633 P CA 1.370 64.282 63.100 -0.314 0.000 0.837 633 P CB 0.145 31.767 31.700 -0.131 0.000 0.786 634 N N -1.129 117.450 118.700 -0.202 0.000 2.533 634 N HA 0.188 4.928 4.740 0.000 0.000 0.289 634 N C 0.543 175.984 175.510 -0.116 0.000 1.103 634 N CA -0.387 52.586 53.050 -0.128 0.000 0.877 634 N CB 0.973 39.411 38.487 -0.081 0.000 1.419 634 N HN -0.201 nan 8.380 nan 0.000 0.517 635 I N 1.978 122.454 120.570 -0.157 0.000 2.493 635 I HA -0.189 3.981 4.170 0.000 0.000 0.254 635 I C 1.319 177.437 176.117 0.002 0.000 1.160 635 I CA 0.834 62.056 61.300 -0.131 0.000 1.445 635 I CB -0.120 37.789 38.000 -0.152 0.000 1.086 635 I HN 0.417 nan 8.210 nan 0.000 0.433 636 F N 1.246 121.239 119.950 0.072 0.000 2.161 636 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 636 F C 1.667 177.582 175.800 0.193 0.000 1.089 636 F CA 1.300 59.393 58.000 0.155 0.000 1.282 636 F CB -0.454 38.588 39.000 0.069 0.000 1.010 636 F HN 0.137 nan 8.300 nan 0.000 0.485 637 D N 0.166 120.738 120.400 0.287 0.000 2.491 637 D HA 0.241 4.881 4.640 0.000 0.000 0.228 637 D C 0.531 176.909 176.300 0.131 0.000 1.183 637 D CA 0.108 54.242 54.000 0.224 0.000 0.827 637 D CB -0.356 40.553 40.800 0.181 0.000 0.989 637 D HN 0.037 nan 8.370 nan 0.000 0.494 638 A N 1.020 123.908 122.820 0.113 0.000 2.498 638 A HA 0.123 4.443 4.320 0.000 0.000 0.239 638 A C 0.764 178.417 177.584 0.114 0.000 1.068 638 A CA 0.114 52.154 52.037 0.006 0.000 0.766 638 A CB 0.725 19.622 19.000 -0.171 0.000 1.003 638 A HN -0.043 nan 8.150 nan 0.000 0.497 639 K N 2.572 123.007 120.400 0.058 0.000 2.095 639 K HA 0.292 4.612 4.320 0.000 0.000 0.252 639 K C -1.935 174.795 176.600 0.216 0.000 0.977 639 K CA -1.763 54.599 56.287 0.125 0.000 0.900 639 K CB 0.870 33.410 32.500 0.067 0.000 1.060 639 K HN 0.295 nan 8.250 nan 0.000 0.449 640 P HA -0.236 nan 4.420 nan 0.000 0.216 640 P C 0.880 178.319 177.300 0.232 0.000 1.154 640 P CA 1.509 64.756 63.100 0.245 0.000 0.865 640 P CB 0.134 31.905 31.700 0.119 0.000 0.789 641 A N -0.716 122.183 122.820 0.132 0.000 2.119 641 A HA -0.150 4.170 4.320 0.000 0.000 0.217 641 A C 1.779 179.400 177.584 0.063 0.000 1.153 641 A CA 1.455 53.545 52.037 0.089 0.000 0.692 641 A CB -1.006 18.027 19.000 0.054 0.000 0.799 641 A HN 0.100 nan 8.150 nan 0.000 0.458 642 D N -0.950 119.462 120.400 0.020 0.000 2.183 642 D HA -0.057 4.583 4.640 0.000 0.000 0.203 642 D C -0.220 175.988 176.300 -0.153 0.000 0.969 642 D CA 0.665 54.599 54.000 -0.111 0.000 0.842 642 D CB -0.346 40.312 40.800 -0.237 0.000 0.957 642 D HN 0.563 nan 8.370 nan 0.000 0.484 643 Y N 1.683 121.985 120.300 0.004 0.000 2.730 643 Y HA 0.079 4.629 4.550 0.000 0.000 0.354 643 Y C 0.737 176.635 175.900 -0.003 0.000 1.139 643 Y CA 0.096 58.193 58.100 -0.006 0.000 1.516 643 Y CB -0.212 38.237 38.460 -0.017 0.000 1.204 643 Y HN -0.297 nan 8.280 nan 0.000 0.520 644 T N 2.301 116.905 114.554 0.085 0.000 2.824 644 T HA 0.457 4.807 4.350 0.000 0.000 0.280 644 T C -0.149 174.585 174.700 0.056 0.000 0.995 644 T CA -0.949 61.187 62.100 0.060 0.000 1.009 644 T CB 1.487 70.372 68.868 0.029 0.000 0.955 644 T HN 0.191 nan 8.240 nan 0.000 0.452 645 V N 2.336 122.283 119.914 0.055 0.000 2.521 645 V HA 0.564 4.684 4.120 0.000 0.000 0.286 645 V C 0.520 176.632 176.094 0.029 0.000 1.034 645 V CA -0.284 62.045 62.300 0.049 0.000 1.045 645 V CB 0.211 32.068 31.823 0.055 0.000 0.974 645 V HN 1.163 nan 8.190 nan 0.000 0.480 646 A N 3.861 126.688 122.820 0.012 0.000 2.469 646 A HA 0.808 5.128 4.320 0.000 0.000 0.299 646 A C -0.199 177.367 177.584 -0.029 0.000 1.098 646 A CA -0.606 51.427 52.037 -0.006 0.000 0.737 646 A CB 1.775 20.762 19.000 -0.022 0.000 1.312 646 A HN 0.651 nan 8.150 nan 0.000 0.414 647 T N 2.887 117.427 114.554 -0.023 0.000 2.749 647 T HA 0.451 4.801 4.350 0.000 0.000 0.287 647 T C -0.613 174.046 174.700 -0.069 0.000 0.970 647 T CA -0.323 61.752 62.100 -0.043 0.000 0.980 647 T CB 0.684 69.553 68.868 0.001 0.000 0.924 647 T HN 0.562 nan 8.240 nan 0.000 0.456 648 Q N 2.099 121.766 119.800 -0.222 0.000 2.271 648 Q HA 0.543 4.883 4.340 0.000 0.000 0.258 648 Q C -0.711 175.228 176.000 -0.102 0.000 0.936 648 Q CA -0.580 55.105 55.803 -0.197 0.000 0.909 648 Q CB 1.912 30.299 28.738 -0.585 0.000 1.253 648 Q HN 0.509 nan 8.270 nan 0.000 0.440 649 S N 2.741 118.495 115.700 0.090 0.000 2.552 649 S HA 0.519 4.989 4.470 0.000 0.000 0.314 649 S C -0.135 174.559 174.600 0.157 0.000 1.099 649 S CA -0.697 57.579 58.200 0.126 0.000 1.070 649 S CB 0.853 64.120 63.200 0.111 0.000 0.998 649 S HN 0.385 nan 8.310 nan 0.000 0.474 650 I N 3.347 124.044 120.570 0.212 0.000 2.307 650 I HA 0.259 4.429 4.170 0.000 0.000 0.289 650 I C 0.344 176.568 176.117 0.179 0.000 1.021 650 I CA -0.374 61.043 61.300 0.194 0.000 1.224 650 I CB 0.168 38.333 38.000 0.275 0.000 1.376 650 I HN 0.714 nan 8.210 nan 0.000 0.470 651 H N 6.222 125.327 119.070 0.059 0.000 2.582 651 H HA 0.404 4.960 4.556 0.000 0.000 0.345 651 H C -0.471 174.851 175.328 -0.010 0.000 1.104 651 H CA 0.249 56.278 56.048 -0.032 0.000 1.390 651 H CB 0.607 30.334 29.762 -0.060 0.000 1.461 651 H HN 0.702 nan 8.280 nan 0.000 0.551 652 H N 1.717 120.637 119.070 -0.249 0.000 2.806 652 H HA 0.594 5.150 4.556 0.000 0.000 0.367 652 H C 0.171 175.391 175.328 -0.180 0.000 1.136 652 H CA -0.661 55.298 56.048 -0.149 0.000 1.178 652 H CB 1.190 30.842 29.762 -0.184 0.000 1.718 652 H HN 1.007 nan 8.280 nan 0.000 0.540 653 G N 0.323 109.113 108.800 -0.018 0.000 2.796 653 G HA2 0.307 4.267 3.960 0.000 0.000 0.571 653 G HA3 0.307 4.267 3.960 0.000 0.000 0.571 653 G C 0.585 175.412 174.900 -0.122 0.000 1.370 653 G CA 0.451 45.453 45.100 -0.162 0.000 0.856 653 G HN 2.157 nan 8.290 nan 0.000 0.538 654 G N -0.466 108.238 108.800 -0.161 0.000 2.596 654 G HA2 -0.253 3.707 3.960 0.000 0.000 0.295 654 G HA3 -0.253 3.707 3.960 0.000 0.000 0.295 654 G C 1.051 175.916 174.900 -0.059 0.000 1.240 654 G CA 1.392 46.448 45.100 -0.074 0.000 0.985 654 G HN 1.555 nan 8.290 nan 0.000 0.555 655 K N 1.052 121.361 120.400 -0.152 0.000 2.365 655 K HA 0.148 4.468 4.320 0.000 0.000 0.197 655 K C 1.095 177.373 176.600 -0.538 0.000 1.042 655 K CA 1.247 57.388 56.287 -0.244 0.000 0.987 655 K CB 0.142 32.513 32.500 -0.216 0.000 0.779 655 K HN 0.531 nan 8.250 nan 0.000 0.484 656 E N 0.669 120.472 120.200 -0.662 0.000 3.351 656 E HA 0.208 4.558 4.350 0.000 0.000 0.220 656 E C -1.261 174.930 176.600 -0.681 0.000 1.150 656 E CA -0.405 55.188 56.400 -1.345 0.000 1.359 656 E CB 1.311 30.384 29.700 -1.046 0.000 1.365 656 E HN 0.125 nan 8.360 nan 0.000 0.434 657 A N 1.608 124.195 122.820 -0.388 0.000 2.539 657 A HA 0.163 4.483 4.320 0.000 0.000 0.306 657 A C 0.459 178.215 177.584 0.287 0.000 1.392 657 A CA -0.255 51.813 52.037 0.052 0.000 1.060 657 A CB -0.170 18.921 19.000 0.153 0.000 1.134 657 A HN 0.159 nan 8.150 nan 0.000 0.542 658 T N 2.645 117.370 114.554 0.285 0.000 2.902 658 T HA 0.409 4.759 4.350 0.000 0.000 0.301 658 T C 0.667 175.426 174.700 0.098 0.000 1.012 658 T CA 1.009 63.258 62.100 0.248 0.000 1.151 658 T CB 0.136 69.079 68.868 0.125 0.000 0.946 658 T HN 1.175 nan 8.240 nan 0.000 0.542 659 S N 2.366 118.071 115.700 0.008 0.000 2.615 659 S HA 0.665 5.135 4.470 0.000 0.000 0.269 659 S C -1.661 172.827 174.600 -0.187 0.000 1.161 659 S CA -1.075 57.035 58.200 -0.150 0.000 0.817 659 S CB 1.214 64.223 63.200 -0.318 0.000 1.131 659 S HN 0.361 nan 8.310 nan 0.000 0.467 660 I N 2.137 122.569 120.570 -0.231 0.000 2.354 660 I HA 0.338 4.508 4.170 0.000 0.000 0.286 660 I C -0.514 175.489 176.117 -0.190 0.000 1.007 660 I CA -0.937 60.241 61.300 -0.202 0.000 1.167 660 I CB 1.018 38.919 38.000 -0.166 0.000 1.320 660 I HN 0.672 nan 8.210 nan 0.000 0.458 661 L N 6.841 127.962 121.223 -0.169 0.000 2.536 661 L HA 0.215 4.555 4.340 0.000 0.000 0.282 661 L C 0.295 177.118 176.870 -0.078 0.000 1.147 661 L CA 0.028 54.796 54.840 -0.121 0.000 0.936 661 L CB -0.325 41.676 42.059 -0.097 0.000 1.279 661 L HN 0.328 nan 8.230 nan 0.000 0.461 662 L N 6.056 127.258 121.223 -0.035 0.000 2.371 662 L HA 0.283 4.623 4.340 0.000 0.000 0.272 662 L C -1.666 175.220 176.870 0.027 0.000 1.124 662 L CA -1.618 53.239 54.840 0.027 0.000 0.816 662 L CB 1.189 43.313 42.059 0.108 0.000 1.129 662 L HN 0.341 nan 8.230 nan 0.000 0.448 663 P HA 0.096 nan 4.420 nan 0.000 0.219 663 P C -0.374 176.926 177.300 0.001 0.000 1.832 663 P CA -0.208 62.875 63.100 -0.028 0.000 1.014 663 P CB 0.102 31.758 31.700 -0.073 0.000 1.939 664 V N 2.945 122.871 119.914 0.021 0.000 2.529 664 V HA 0.071 4.191 4.120 0.000 0.000 0.292 664 V C 1.131 177.211 176.094 -0.023 0.000 1.028 664 V CA 0.125 62.434 62.300 0.014 0.000 1.074 664 V CB 0.797 32.608 31.823 -0.020 0.000 0.958 664 V HN 0.259 nan 8.190 nan 0.000 0.481 665 V N 2.770 122.676 119.914 -0.013 0.000 3.019 665 V HA 0.784 4.904 4.120 0.000 0.000 0.317 665 V C -0.244 175.843 176.094 -0.012 0.000 1.094 665 V CA -1.302 60.988 62.300 -0.018 0.000 1.000 665 V CB 1.924 33.742 31.823 -0.008 0.000 1.060 665 V HN 0.607 nan 8.190 nan 0.000 0.443 666 K N 0.000 120.395 120.400 -0.009 0.000 2.780 666 K HA 0.000 4.320 4.320 0.000 0.000 0.191 666 K CA 0.000 56.282 56.287 -0.008 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