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 2b9v_1_C DATA FIRST_RESID 50 DATA SEQUENCE HDPLSVQTGS DIPXXXXXXX XXQRDYIKRE VMVPMRDGVK LYTVIVIPKN DATA SEQUENCE ARNAPILLTR TPYNAKGRAN RVPNALTMRE VLPQGDDVFV EGGYIRVFQD DATA SEQUENCE IRGKYGSQGD YVMTRPPHGP LNPTKTDETT DAWDTVDWLV HNVPESNGRV DATA SEQUENCE GMTGSSYEGF 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 0.000 175.328 175.328 0.001 0.000 0.993 50 H CA 0.000 56.048 56.048 0.001 0.000 1.023 50 H CB 0.000 29.762 29.762 0.001 0.000 1.292 51 D N 4.649 125.056 120.400 0.010 0.000 2.358 51 D HA 0.130 4.767 4.640 -0.005 0.000 0.258 51 D C -1.193 175.090 176.300 -0.029 0.000 1.223 51 D CA -1.991 51.990 54.000 -0.032 0.000 0.886 51 D CB 1.318 42.118 40.800 -0.000 0.000 1.120 51 D HN 0.289 nan 8.370 nan 0.000 0.482 52 P HA -0.077 nan 4.420 nan 0.000 0.223 52 P C 1.278 178.574 177.300 -0.006 0.000 1.151 52 P CA 0.618 63.695 63.100 -0.039 0.000 0.787 52 P CB 0.271 31.931 31.700 -0.067 0.000 0.788 53 L N -1.390 119.828 121.223 -0.009 0.000 2.599 53 L HA 0.106 4.443 4.340 -0.005 0.000 0.230 53 L C 1.748 178.622 176.870 0.007 0.000 1.141 53 L CA 0.592 55.432 54.840 -0.001 0.000 0.877 53 L CB -0.296 41.759 42.059 -0.005 0.000 1.009 53 L HN -0.039 nan 8.230 nan 0.000 0.447 54 S N -1.967 113.742 115.700 0.015 0.000 2.882 54 S HA 0.193 4.660 4.470 -0.005 0.000 0.258 54 S C 0.314 174.934 174.600 0.032 0.000 1.081 54 S CA -0.200 58.012 58.200 0.021 0.000 0.886 54 S CB 1.219 64.431 63.200 0.020 0.000 0.855 54 S HN -0.048 nan 8.310 nan 0.000 0.467 55 V N 3.062 123.007 119.914 0.053 0.000 2.378 55 V HA 0.572 4.689 4.120 -0.005 0.000 0.288 55 V C -0.746 175.404 176.094 0.093 0.000 1.016 55 V CA -0.549 61.795 62.300 0.072 0.000 0.840 55 V CB 1.462 33.348 31.823 0.105 0.000 0.994 55 V HN 0.209 nan 8.190 nan 0.000 0.431 56 Q N 3.187 123.024 119.800 0.062 0.000 2.372 56 Q HA 0.434 4.771 4.340 -0.005 0.000 0.259 56 Q C 0.601 176.628 176.000 0.045 0.000 0.993 56 Q CA -0.037 55.801 55.803 0.058 0.000 0.854 56 Q CB 1.628 30.386 28.738 0.034 0.000 1.231 56 Q HN 0.883 nan 8.270 nan 0.000 0.462 57 T N -0.060 114.529 114.554 0.058 0.000 3.054 57 T HA 0.440 4.787 4.350 -0.005 0.000 0.255 57 T C 0.742 175.455 174.700 0.021 0.000 1.035 57 T CA 0.188 62.298 62.100 0.017 0.000 0.941 57 T CB 0.565 69.415 68.868 -0.030 0.000 1.026 57 T HN 0.451 nan 8.240 nan 0.000 0.533 58 G N 0.968 109.789 108.800 0.036 0.000 2.940 58 G HA2 0.561 4.518 3.960 -0.005 0.000 0.164 58 G HA3 0.561 4.518 3.960 -0.005 0.000 0.164 58 G C -0.952 173.960 174.900 0.020 0.000 1.326 58 G CA -0.614 44.502 45.100 0.028 0.000 1.020 58 G HN 0.295 nan 8.290 nan 0.000 0.586 59 S N -0.944 114.767 115.700 0.018 0.000 2.509 59 S HA 0.380 4.847 4.470 -0.005 0.000 0.297 59 S C 0.036 174.644 174.600 0.013 0.000 1.118 59 S CA -0.578 57.630 58.200 0.013 0.000 1.074 59 S CB 1.458 64.665 63.200 0.011 0.000 1.038 59 S HN 0.353 nan 8.310 nan 0.000 0.498 60 D N 2.669 123.075 120.400 0.011 0.000 2.355 60 D HA 0.172 4.809 4.640 -0.005 0.000 0.218 60 D C 0.120 176.425 176.300 0.009 0.000 1.004 60 D CA 0.563 54.569 54.000 0.010 0.000 0.880 60 D CB 0.048 40.853 40.800 0.009 0.000 0.911 60 D HN 0.522 nan 8.370 nan 0.000 0.528 61 I N 2.944 123.519 120.570 0.008 0.000 2.337 61 I HA 0.137 4.304 4.170 -0.005 0.000 0.291 61 I C -1.549 174.573 176.117 0.008 0.000 1.046 61 I CA -1.667 59.638 61.300 0.008 0.000 1.324 61 I CB 0.827 38.832 38.000 0.007 0.000 1.409 61 I HN -0.205 nan 8.210 nan 0.000 0.494 73 R N 1.970 122.400 120.500 -0.116 0.000 2.582 73 R HA 0.066 4.403 4.340 -0.005 0.000 0.271 73 R C 0.236 176.458 176.300 -0.130 0.000 1.078 73 R CA 0.503 56.492 56.100 -0.185 0.000 1.127 73 R CB 0.306 30.301 30.300 -0.508 0.000 1.038 73 R HN 0.112 nan 8.270 nan 0.000 0.500 74 D N 0.778 121.170 120.400 -0.014 0.000 2.427 74 D HA 0.021 4.658 4.640 -0.005 0.000 0.224 74 D C -0.570 175.826 176.300 0.162 0.000 1.157 74 D CA -0.129 53.914 54.000 0.072 0.000 0.828 74 D CB -0.153 40.712 40.800 0.109 0.000 0.974 74 D HN 0.492 nan 8.370 nan 0.000 0.498 75 Y N -1.310 119.004 120.300 0.023 0.000 2.656 75 Y HA 0.546 5.093 4.550 -0.005 0.000 0.334 75 Y C -1.326 174.589 175.900 0.026 0.000 1.179 75 Y CA -1.893 56.223 58.100 0.027 0.000 1.050 75 Y CB 0.914 39.395 38.460 0.035 0.000 1.308 75 Y HN -0.049 nan 8.280 nan 0.000 0.456 76 I N 0.271 120.937 120.570 0.159 0.000 2.569 76 I HA 0.698 4.865 4.170 -0.005 0.000 0.296 76 I C -1.340 174.923 176.117 0.244 0.000 1.028 76 I CA -1.114 60.230 61.300 0.073 0.000 1.082 76 I CB 2.336 40.356 38.000 0.033 0.000 1.264 76 I HN 0.767 nan 8.210 nan 0.000 0.429 77 K N 5.465 125.982 120.400 0.195 0.000 2.358 77 K HA 0.554 4.871 4.320 -0.005 0.000 0.260 77 K C -1.084 175.582 176.600 0.109 0.000 0.956 77 K CA -0.695 55.711 56.287 0.198 0.000 0.834 77 K CB 1.645 34.298 32.500 0.256 0.000 1.102 77 K HN 0.738 nan 8.250 nan 0.000 0.431 78 R N 2.725 123.275 120.500 0.084 0.000 2.514 78 R HA 0.257 4.595 4.340 -0.005 0.000 0.301 78 R C -0.867 175.431 176.300 -0.003 0.000 0.962 78 R CA -0.706 55.426 56.100 0.053 0.000 0.882 78 R CB 1.863 32.206 30.300 0.071 0.000 1.143 78 R HN 0.585 nan 8.270 nan 0.000 0.452 79 E N 2.313 122.498 120.200 -0.024 0.000 2.145 79 E HA 0.396 4.743 4.350 -0.005 0.000 0.270 79 E C -0.962 175.563 176.600 -0.126 0.000 0.906 79 E CA -0.708 55.607 56.400 -0.142 0.000 0.761 79 E CB 2.176 31.861 29.700 -0.025 0.000 1.116 79 E HN 0.152 nan 8.360 nan 0.000 0.408 80 V N 2.368 122.135 119.914 -0.245 0.000 3.007 80 V HA 0.395 4.512 4.120 -0.005 0.000 0.311 80 V C -0.456 175.471 176.094 -0.278 0.000 1.120 80 V CA -1.104 61.075 62.300 -0.201 0.000 0.980 80 V CB 2.135 33.825 31.823 -0.222 0.000 1.033 80 V HN 0.688 nan 8.190 nan 0.000 0.429 81 M N 2.895 122.381 119.600 -0.191 0.000 2.080 81 M HA 0.402 4.879 4.480 -0.005 0.000 0.350 81 M C -0.687 175.437 176.300 -0.293 0.000 1.143 81 M CA -0.361 54.845 55.300 -0.157 0.000 1.064 81 M CB 0.894 33.474 32.600 -0.034 0.000 1.429 81 M HN 0.413 nan 8.290 nan 0.000 0.418 82 V N 7.423 127.083 119.914 -0.424 0.000 2.408 82 V HA 0.270 4.387 4.120 -0.005 0.000 0.267 82 V C -1.806 174.129 176.094 -0.266 0.000 1.047 82 V CA -1.275 60.656 62.300 -0.616 0.000 0.937 82 V CB 0.794 32.172 31.823 -0.742 0.000 0.999 82 V HN 0.566 nan 8.190 nan 0.000 0.472 83 P HA 0.258 nan 4.420 nan 0.000 0.275 83 P C -0.554 176.762 177.300 0.027 0.000 1.228 83 P CA -0.346 62.741 63.100 -0.022 0.000 0.786 83 P CB 0.846 32.567 31.700 0.034 0.000 0.927 84 M N 2.330 121.957 119.600 0.045 0.000 2.513 84 M HA 0.280 4.757 4.480 -0.005 0.000 0.291 84 M C 2.021 178.367 176.300 0.077 0.000 1.190 84 M CA -0.795 54.550 55.300 0.075 0.000 0.960 84 M CB 0.558 33.201 32.600 0.070 0.000 1.517 84 M HN 0.395 nan 8.290 nan 0.000 0.499 85 R N 0.575 121.124 120.500 0.080 0.000 2.193 85 R HA -0.146 4.191 4.340 -0.005 0.000 0.229 85 R C 0.447 176.770 176.300 0.039 0.000 1.110 85 R CA 1.864 57.998 56.100 0.058 0.000 0.988 85 R CB -0.514 29.805 30.300 0.033 0.000 0.871 85 R HN 0.667 nan 8.270 nan 0.000 0.458 86 D N -0.910 119.514 120.400 0.041 0.000 2.349 86 D HA 0.099 4.736 4.640 -0.005 0.000 0.214 86 D C 1.166 177.487 176.300 0.036 0.000 1.063 86 D CA 0.590 54.611 54.000 0.034 0.000 0.847 86 D CB 0.572 41.393 40.800 0.035 0.000 0.933 86 D HN 0.407 nan 8.370 nan 0.000 0.513 87 G N -0.089 108.736 108.800 0.041 0.000 2.234 87 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.235 87 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.235 87 G C 0.199 175.120 174.900 0.036 0.000 0.997 87 G CA 0.067 45.189 45.100 0.038 0.000 0.623 87 G HN 0.347 nan 8.290 nan 0.000 0.514 88 V N 2.375 122.312 119.914 0.040 0.000 2.521 88 V HA 0.316 4.433 4.120 -0.005 0.000 0.286 88 V C 0.767 176.880 176.094 0.033 0.000 1.034 88 V CA 0.416 62.740 62.300 0.040 0.000 1.045 88 V CB 1.150 33.004 31.823 0.051 0.000 0.974 88 V HN 0.347 nan 8.190 nan 0.000 0.480 89 K N 5.981 126.396 120.400 0.026 0.000 2.156 89 K HA 0.630 4.947 4.320 -0.005 0.000 0.271 89 K C -0.947 175.665 176.600 0.020 0.000 0.995 89 K CA -0.451 55.839 56.287 0.004 0.000 0.890 89 K CB 1.368 33.868 32.500 0.001 0.000 1.073 89 K HN 0.494 nan 8.250 nan 0.000 0.454 90 L N 3.211 124.430 121.223 -0.006 0.000 2.322 90 L HA 0.329 4.666 4.340 -0.005 0.000 0.281 90 L C -0.447 176.440 176.870 0.027 0.000 1.014 90 L CA -1.215 53.645 54.840 0.033 0.000 0.815 90 L CB 0.699 42.776 42.059 0.030 0.000 1.247 90 L HN 0.564 nan 8.230 nan 0.000 0.421 91 Y N 2.683 122.969 120.300 -0.023 0.000 2.569 91 Y HA 0.142 4.689 4.550 -0.004 0.000 0.332 91 Y C -0.129 175.757 175.900 -0.023 0.000 1.120 91 Y CA 0.331 58.417 58.100 -0.023 0.000 1.416 91 Y CB 0.564 39.031 38.460 0.011 0.000 1.210 91 Y HN 0.498 nan 8.280 nan 0.000 0.528 92 T N 6.286 120.529 114.554 -0.518 0.000 2.861 92 T HA 0.539 4.886 4.350 -0.005 0.000 0.287 92 T C -1.210 173.193 174.700 -0.495 0.000 1.003 92 T CA -0.699 61.171 62.100 -0.383 0.000 0.977 92 T CB 1.333 70.021 68.868 -0.300 0.000 0.996 92 T HN 0.371 nan 8.240 nan 0.000 0.448 93 V N 4.216 123.976 119.914 -0.256 0.000 2.409 93 V HA 0.555 4.672 4.120 -0.005 0.000 0.291 93 V C -0.752 175.341 176.094 -0.001 0.000 1.020 93 V CA -0.804 61.413 62.300 -0.138 0.000 0.848 93 V CB 1.264 33.086 31.823 -0.003 0.000 0.990 93 V HN 0.755 nan 8.190 nan 0.000 0.430 94 I N 5.215 125.794 120.570 0.015 0.000 2.389 94 I HA 0.469 4.636 4.170 -0.005 0.000 0.288 94 I C -0.291 175.876 176.117 0.082 0.000 0.999 94 I CA -0.445 60.888 61.300 0.054 0.000 1.129 94 I CB 2.005 40.047 38.000 0.070 0.000 1.288 94 I HN 0.286 nan 8.210 nan 0.000 0.444 95 V N 7.436 127.401 119.914 0.084 0.000 2.328 95 V HA 0.473 4.590 4.120 -0.005 0.000 0.278 95 V C 0.024 176.175 176.094 0.094 0.000 1.021 95 V CA -0.409 61.948 62.300 0.095 0.000 0.838 95 V CB 0.967 32.810 31.823 0.034 0.000 0.999 95 V HN 0.479 nan 8.190 nan 0.000 0.447 96 I N 7.311 127.961 120.570 0.133 0.000 2.378 96 I HA 0.424 4.591 4.170 -0.005 0.000 0.291 96 I C -2.401 173.800 176.117 0.140 0.000 0.992 96 I CA -2.255 59.110 61.300 0.108 0.000 1.154 96 I CB 2.433 40.482 38.000 0.081 0.000 1.315 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 P HA 0.083 nan 4.420 nan 0.000 0.269 97 P C -0.735 176.619 177.300 0.088 0.000 1.209 97 P CA -0.377 62.795 63.100 0.120 0.000 0.776 97 P CB 0.508 32.259 31.700 0.086 0.000 0.876 98 K N 2.138 122.587 120.400 0.082 0.000 2.436 98 K HA 0.018 4.336 4.320 -0.005 0.000 0.275 98 K C 0.401 177.018 176.600 0.029 0.000 0.999 98 K CA 0.398 56.710 56.287 0.042 0.000 0.980 98 K CB -0.514 32.000 32.500 0.024 0.000 0.919 98 K HN 0.435 nan 8.250 nan 0.000 0.484 99 N N -0.135 118.575 118.700 0.016 0.000 2.725 99 N HA -0.247 4.490 4.740 -0.005 0.000 0.249 99 N C -1.231 174.283 175.510 0.005 0.000 1.103 99 N CA 0.571 53.625 53.050 0.007 0.000 0.707 99 N CB -0.695 37.795 38.487 0.005 0.000 1.043 99 N HN 0.611 nan 8.380 nan 0.000 0.553 100 A N 0.649 123.475 122.820 0.009 0.000 2.363 100 A HA 0.669 4.986 4.320 -0.005 0.000 0.270 100 A C 0.526 178.101 177.584 -0.015 0.000 1.121 100 A CA 0.005 52.042 52.037 0.000 0.000 0.800 100 A CB 0.751 19.757 19.000 0.010 0.000 1.052 100 A HN 0.357 nan 8.150 nan 0.000 0.493 101 R N 1.612 122.095 120.500 -0.028 0.000 2.548 101 R HA 0.361 4.699 4.340 -0.005 0.000 0.280 101 R C -0.724 175.543 176.300 -0.054 0.000 1.061 101 R CA -0.420 55.658 56.100 -0.037 0.000 0.915 101 R CB 0.818 31.100 30.300 -0.031 0.000 1.210 101 R HN 0.974 nan 8.270 nan 0.000 0.442 102 N N 0.686 119.347 118.700 -0.064 0.000 2.725 102 N HA -0.259 4.478 4.740 -0.005 0.000 0.251 102 N C -1.167 174.279 175.510 -0.106 0.000 1.031 102 N CA 0.799 53.800 53.050 -0.082 0.000 0.720 102 N CB -0.586 37.856 38.487 -0.074 0.000 0.930 102 N HN 0.573 nan 8.380 nan 0.000 0.543 103 A N 0.350 123.105 122.820 -0.109 0.000 2.301 103 A HA 0.636 4.953 4.320 -0.005 0.000 0.312 103 A C -1.981 175.487 177.584 -0.194 0.000 1.182 103 A CA -1.414 50.531 52.037 -0.155 0.000 0.826 103 A CB 0.846 19.783 19.000 -0.105 0.000 1.134 103 A HN 0.072 nan 8.150 nan 0.000 0.501 104 P HA 0.289 nan 4.420 nan 0.000 0.272 104 P C -0.690 176.509 177.300 -0.168 0.000 1.223 104 P CA 0.110 63.029 63.100 -0.301 0.000 0.784 104 P CB 0.685 32.088 31.700 -0.495 0.000 0.923 105 I N 1.832 122.363 120.570 -0.065 0.000 2.359 105 I HA 0.261 4.428 4.170 -0.005 0.000 0.294 105 I C 0.214 176.356 176.117 0.042 0.000 0.987 105 I CA -0.903 60.393 61.300 -0.006 0.000 1.225 105 I CB 1.326 39.302 38.000 -0.041 0.000 1.366 105 I HN 0.160 nan 8.210 nan 0.000 0.466 106 L N 7.750 128.980 121.223 0.012 0.000 2.298 106 L HA 0.524 4.861 4.340 -0.005 0.000 0.284 106 L C -1.051 175.706 176.870 -0.188 0.000 1.013 106 L CA -0.388 54.383 54.840 -0.115 0.000 0.824 106 L CB 1.330 43.162 42.059 -0.378 0.000 1.221 106 L HN 0.460 nan 8.230 nan 0.000 0.418 107 L N 4.668 125.802 121.223 -0.148 0.000 2.329 107 L HA 0.791 5.128 4.340 -0.005 0.000 0.279 107 L C -0.584 176.176 176.870 -0.184 0.000 1.014 107 L CA 0.364 55.101 54.840 -0.172 0.000 0.814 107 L CB 2.126 44.132 42.059 -0.087 0.000 1.257 107 L HN 0.663 nan 8.230 nan 0.000 0.424 108 T N 4.657 119.056 114.554 -0.259 0.000 2.886 108 T HA 0.583 4.930 4.350 -0.005 0.000 0.292 108 T C -0.813 173.888 174.700 0.003 0.000 1.012 108 T CA -0.636 61.379 62.100 -0.141 0.000 0.982 108 T CB 1.400 70.121 68.868 -0.245 0.000 1.018 108 T HN 0.527 nan 8.240 nan 0.000 0.451 109 R N 1.526 122.090 120.500 0.107 0.000 2.393 109 R HA 0.719 5.056 4.340 -0.005 0.000 0.315 109 R C -0.565 175.867 176.300 0.219 0.000 0.952 109 R CA -0.763 55.431 56.100 0.156 0.000 0.842 109 R CB 1.919 32.308 30.300 0.148 0.000 1.163 109 R HN 0.522 nan 8.270 nan 0.000 0.450 110 T N 2.215 116.888 114.554 0.199 0.000 2.906 110 T HA 0.448 4.795 4.350 -0.005 0.000 0.295 110 T C -2.302 172.369 174.700 -0.048 0.000 1.061 110 T CA -2.109 60.070 62.100 0.132 0.000 1.000 110 T CB 1.820 70.827 68.868 0.233 0.000 1.103 110 T HN 0.341 nan 8.240 nan 0.000 0.486 111 P HA 0.242 nan 4.420 nan 0.000 0.268 111 P C -0.504 176.583 177.300 -0.355 0.000 1.329 111 P CA -0.031 62.765 63.100 -0.508 0.000 0.899 111 P CB -0.067 31.011 31.700 -1.037 0.000 1.378 112 Y N 0.608 120.914 120.300 0.010 0.000 2.833 112 Y HA 0.318 4.865 4.550 -0.005 0.000 0.339 112 Y C 0.502 176.215 175.900 -0.311 0.000 1.032 112 Y CA -1.427 56.649 58.100 -0.040 0.000 1.450 112 Y CB -1.224 37.248 38.460 0.021 0.000 1.296 112 Y HN 0.063 nan 8.280 nan 0.000 0.535 113 N N 0.460 118.831 118.700 -0.549 0.000 2.422 113 N HA -0.224 4.513 4.740 -0.005 0.000 0.289 113 N C 0.889 176.205 175.510 -0.323 0.000 1.385 113 N CA 0.230 52.744 53.050 -0.894 0.000 0.639 113 N CB -0.127 37.594 38.487 -1.276 0.000 0.914 113 N HN 0.562 nan 8.380 nan 0.000 0.516 114 A N 3.605 126.368 122.820 -0.096 0.000 1.972 114 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 114 A C 1.967 179.555 177.584 0.007 0.000 1.169 114 A CA 1.845 53.906 52.037 0.040 0.000 0.635 114 A CB -0.227 18.922 19.000 0.249 0.000 0.810 114 A HN 0.765 nan 8.150 nan 0.000 0.446 115 K N -0.663 119.776 120.400 0.064 0.000 2.097 115 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 115 K C 1.953 178.510 176.600 -0.072 0.000 1.049 115 K CA 1.375 57.705 56.287 0.072 0.000 0.933 115 K CB -0.425 32.086 32.500 0.019 0.000 0.717 115 K HN 0.402 nan 8.250 nan 0.000 0.442 116 G N 0.654 109.356 108.800 -0.162 0.000 2.396 116 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.214 116 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.214 116 G C 1.413 176.179 174.900 -0.224 0.000 1.166 116 G CA -0.043 44.954 45.100 -0.171 0.000 0.793 116 G HN 0.133 nan 8.290 nan 0.000 0.533 117 R N 0.973 121.267 120.500 -0.342 0.000 2.120 117 R HA 0.016 4.353 4.340 -0.005 0.000 0.234 117 R C 2.209 178.087 176.300 -0.704 0.000 1.123 117 R CA 1.074 56.830 56.100 -0.573 0.000 0.975 117 R CB -0.727 29.034 30.300 -0.898 0.000 0.866 117 R HN 0.329 nan 8.270 nan 0.000 0.446 118 A N 0.863 123.351 122.820 -0.554 0.000 2.532 118 A HA 0.141 4.458 4.320 -0.005 0.000 0.273 118 A C 0.048 177.547 177.584 -0.142 0.000 1.342 118 A CA -0.152 51.713 52.037 -0.288 0.000 0.929 118 A CB -0.054 18.897 19.000 -0.081 0.000 1.051 118 A HN 0.071 nan 8.150 nan 0.000 0.521 119 N N -0.008 118.608 118.700 -0.141 0.000 2.651 119 N HA 0.102 4.839 4.740 -0.005 0.000 0.277 119 N C 0.948 176.417 175.510 -0.068 0.000 1.787 119 N CA -0.297 52.709 53.050 -0.073 0.000 0.818 119 N CB 0.299 38.761 38.487 -0.042 0.000 1.316 119 N HN 0.392 nan 8.380 nan 0.000 0.503 120 R N -0.242 120.214 120.500 -0.072 0.000 2.083 120 R HA 0.024 4.362 4.340 -0.005 0.000 0.237 120 R C -0.234 176.053 176.300 -0.021 0.000 1.137 120 R CA 1.321 57.395 56.100 -0.044 0.000 0.951 120 R CB 0.089 30.369 30.300 -0.033 0.000 0.851 120 R HN 0.015 nan 8.270 nan 0.000 0.434 121 V N 4.661 124.567 119.914 -0.014 0.000 2.293 121 V HA 0.251 4.368 4.120 -0.005 0.000 0.275 121 V C -2.253 173.848 176.094 0.012 0.000 1.021 121 V CA -1.864 60.438 62.300 0.004 0.000 0.815 121 V CB 1.443 33.274 31.823 0.013 0.000 1.025 121 V HN 0.222 nan 8.190 nan 0.000 0.448 122 P HA 0.017 nan 4.420 nan 0.000 0.260 122 P C 0.295 177.624 177.300 0.047 0.000 1.185 122 P CA 0.569 63.682 63.100 0.022 0.000 0.763 122 P CB -0.088 31.620 31.700 0.014 0.000 0.776 123 N N -0.396 118.349 118.700 0.075 0.000 2.725 123 N HA -0.208 4.529 4.740 -0.005 0.000 0.249 123 N C 0.235 175.823 175.510 0.131 0.000 1.103 123 N CA 0.336 53.454 53.050 0.113 0.000 0.707 123 N CB -1.295 37.235 38.487 0.072 0.000 1.043 123 N HN 0.626 nan 8.380 nan 0.000 0.553 124 A N -0.019 122.886 122.820 0.142 0.000 2.492 124 A HA 0.218 4.535 4.320 -0.005 0.000 0.236 124 A C 1.392 179.110 177.584 0.224 0.000 1.078 124 A CA 0.085 52.206 52.037 0.139 0.000 0.773 124 A CB 0.273 19.334 19.000 0.101 0.000 1.023 124 A HN 0.355 nan 8.150 nan 0.000 0.504 125 L N 0.387 121.701 121.223 0.152 0.000 2.341 125 L HA 0.052 4.389 4.340 -0.005 0.000 0.214 125 L C 1.276 178.272 176.870 0.211 0.000 1.115 125 L CA 1.209 56.126 54.840 0.127 0.000 0.820 125 L CB -0.649 41.446 42.059 0.061 0.000 0.944 125 L HN 0.905 nan 8.230 nan 0.000 0.452 126 T N -4.447 110.247 114.554 0.234 0.000 2.863 126 T HA 0.283 4.630 4.350 -0.005 0.000 0.285 126 T C 0.604 175.396 174.700 0.152 0.000 1.009 126 T CA -0.689 61.542 62.100 0.217 0.000 0.989 126 T CB 2.348 71.279 68.868 0.105 0.000 1.004 126 T HN 0.003 nan 8.240 nan 0.000 0.455 127 M N 1.044 120.711 119.600 0.112 0.000 2.159 127 M HA -0.029 4.448 4.480 -0.005 0.000 0.263 127 M C 2.380 178.613 176.300 -0.111 0.000 1.063 127 M CA 1.546 56.737 55.300 -0.182 0.000 1.110 127 M CB -0.224 32.342 32.600 -0.057 0.000 1.374 127 M HN 0.751 nan 8.290 nan 0.000 0.411 128 R N 0.726 121.214 120.500 -0.020 0.000 2.103 128 R HA -0.175 4.162 4.340 -0.005 0.000 0.242 128 R C 1.614 177.902 176.300 -0.021 0.000 1.142 128 R CA 2.304 58.396 56.100 -0.012 0.000 0.960 128 R CB -0.434 29.870 30.300 0.007 0.000 0.858 128 R HN 0.555 nan 8.270 nan 0.000 0.439 129 E N -1.127 119.065 120.200 -0.013 0.000 2.158 129 E HA -0.083 4.264 4.350 -0.005 0.000 0.191 129 E C 1.816 178.395 176.600 -0.035 0.000 0.982 129 E CA 1.037 57.432 56.400 -0.008 0.000 0.823 129 E CB 0.011 29.724 29.700 0.021 0.000 0.766 129 E HN 0.127 nan 8.360 nan 0.000 0.468 130 V N 1.137 120.997 119.914 -0.090 0.000 2.719 130 V HA -0.029 4.088 4.120 -0.005 0.000 0.252 130 V C 0.795 176.819 176.094 -0.116 0.000 1.065 130 V CA 0.759 62.981 62.300 -0.131 0.000 1.086 130 V CB 0.030 31.666 31.823 -0.312 0.000 0.700 130 V HN 0.067 nan 8.190 nan 0.000 0.467 131 L N 0.545 121.713 121.223 -0.092 0.000 2.375 131 L HA 0.437 4.774 4.340 -0.005 0.000 0.268 131 L C -2.167 174.696 176.870 -0.013 0.000 1.058 131 L CA -2.041 52.782 54.840 -0.030 0.000 0.803 131 L CB 0.959 43.023 42.059 0.010 0.000 1.212 131 L HN -0.010 nan 8.230 nan 0.000 0.451 132 P HA -0.057 nan 4.420 nan 0.000 0.270 132 P C -0.003 177.287 177.300 -0.017 0.000 1.227 132 P CA -0.094 63.005 63.100 -0.001 0.000 0.788 132 P CB 0.470 32.177 31.700 0.013 0.000 0.926 133 Q N 1.168 120.944 119.800 -0.040 0.000 2.170 133 Q HA -0.130 4.207 4.340 -0.005 0.000 0.203 133 Q C 1.949 177.898 176.000 -0.084 0.000 0.976 133 Q CA 2.061 57.836 55.803 -0.047 0.000 0.858 133 Q CB -0.924 27.807 28.738 -0.011 0.000 0.907 133 Q HN 0.689 nan 8.270 nan 0.000 0.433 134 G N -0.096 108.611 108.800 -0.155 0.000 2.509 134 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.218 134 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.218 134 G C 0.532 175.419 174.900 -0.022 0.000 1.124 134 G CA 0.722 45.751 45.100 -0.118 0.000 0.776 134 G HN 0.353 nan 8.290 nan 0.000 0.547 135 D N 0.813 121.216 120.400 0.005 0.000 2.339 135 D HA 0.036 4.673 4.640 -0.005 0.000 0.217 135 D C 1.938 178.254 176.300 0.027 0.000 1.050 135 D CA 0.425 54.463 54.000 0.064 0.000 0.856 135 D CB 0.123 40.958 40.800 0.059 0.000 0.922 135 D HN 0.399 nan 8.370 nan 0.000 0.518 136 D N 0.877 121.261 120.400 -0.026 0.000 2.106 136 D HA -0.208 4.429 4.640 -0.005 0.000 0.191 136 D C 2.068 178.303 176.300 -0.108 0.000 0.997 136 D CA 1.829 55.804 54.000 -0.041 0.000 0.834 136 D CB -0.947 39.846 40.800 -0.011 0.000 0.956 136 D HN 0.267 nan 8.370 nan 0.000 0.448 137 V N -2.387 117.371 119.914 -0.259 0.000 2.594 137 V HA -0.121 3.996 4.120 -0.005 0.000 0.253 137 V C 2.366 178.128 176.094 -0.555 0.000 1.069 137 V CA 1.209 63.236 62.300 -0.454 0.000 1.082 137 V CB -1.235 30.166 31.823 -0.704 0.000 0.680 137 V HN -0.008 nan 8.190 nan 0.000 0.469 138 F N 0.315 120.060 119.950 -0.341 0.000 2.335 138 F HA 0.134 4.657 4.527 -0.006 0.000 0.296 138 F C 2.410 178.141 175.800 -0.116 0.000 1.091 138 F CA 1.248 58.997 58.000 -0.419 0.000 1.399 138 F CB -0.678 37.932 39.000 -0.651 0.000 1.067 138 F HN -0.026 nan 8.300 nan 0.000 0.520 139 V N 0.122 120.074 119.914 0.063 0.000 2.343 139 V HA -0.256 3.861 4.120 -0.005 0.000 0.247 139 V C 2.035 178.160 176.094 0.052 0.000 1.051 139 V CA 1.916 64.255 62.300 0.064 0.000 1.036 139 V CB -0.586 31.253 31.823 0.027 0.000 0.654 139 V HN 0.320 nan 8.190 nan 0.000 0.451 140 E N 0.308 120.510 120.200 0.004 0.000 2.204 140 E HA -0.106 4.241 4.350 -0.005 0.000 0.194 140 E C 2.174 178.790 176.600 0.027 0.000 0.989 140 E CA 1.045 57.445 56.400 -0.001 0.000 0.824 140 E CB -0.322 29.354 29.700 -0.040 0.000 0.756 140 E HN 0.641 nan 8.360 nan 0.000 0.477 141 G N -0.068 108.772 108.800 0.067 0.000 2.985 141 G HA2 0.134 4.091 3.960 -0.005 0.000 0.209 141 G HA3 0.134 4.091 3.960 -0.005 0.000 0.209 141 G C 1.000 176.034 174.900 0.223 0.000 1.165 141 G CA 0.177 45.380 45.100 0.172 0.000 0.776 141 G HN 0.365 nan 8.290 nan 0.000 0.541 142 G N -1.129 107.791 108.800 0.199 0.000 2.182 142 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.248 142 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.248 142 G C 0.027 175.009 174.900 0.138 0.000 1.042 142 G CA -0.090 45.088 45.100 0.130 0.000 0.775 142 G HN 0.349 nan 8.290 nan 0.000 0.501 143 Y N -0.640 119.693 120.300 0.054 0.000 2.300 143 Y HA 0.607 5.155 4.550 -0.004 0.000 0.328 143 Y C 1.470 177.377 175.900 0.011 0.000 1.270 143 Y CA -0.772 57.352 58.100 0.041 0.000 1.352 143 Y CB 0.644 39.145 38.460 0.069 0.000 1.286 143 Y HN 0.181 nan 8.280 nan 0.000 0.536 144 I N 2.812 123.454 120.570 0.120 0.000 2.396 144 I HA 0.311 4.478 4.170 -0.005 0.000 0.292 144 I C -0.191 175.956 176.117 0.051 0.000 0.999 144 I CA -0.689 60.649 61.300 0.065 0.000 1.310 144 I CB 1.178 39.191 38.000 0.021 0.000 1.404 144 I HN 0.383 nan 8.210 nan 0.000 0.496 145 R N 5.137 125.651 120.500 0.023 0.000 2.445 145 R HA 0.667 5.004 4.340 -0.005 0.000 0.308 145 R C -1.710 174.559 176.300 -0.052 0.000 0.961 145 R CA -0.479 55.592 56.100 -0.048 0.000 0.862 145 R CB 1.465 31.756 30.300 -0.014 0.000 1.144 145 R HN 0.396 nan 8.270 nan 0.000 0.447 146 V N 5.428 125.243 119.914 -0.166 0.000 2.588 146 V HA 0.545 4.662 4.120 -0.005 0.000 0.304 146 V C -0.998 174.936 176.094 -0.266 0.000 1.042 146 V CA -0.627 61.605 62.300 -0.113 0.000 0.877 146 V CB 1.574 33.354 31.823 -0.072 0.000 0.996 146 V HN 0.616 nan 8.190 nan 0.000 0.425 147 F N 2.909 122.850 119.950 -0.015 0.000 2.507 147 F HA 0.626 5.150 4.527 -0.005 0.000 0.325 147 F C 0.118 175.918 175.800 -0.000 0.000 1.116 147 F CA -0.287 57.717 58.000 0.006 0.000 0.930 147 F CB 1.977 40.987 39.000 0.017 0.000 1.146 147 F HN 0.416 nan 8.300 nan 0.000 0.447 148 Q N 2.771 122.685 119.800 0.191 0.000 2.337 148 Q HA 0.282 4.619 4.340 -0.005 0.000 0.270 148 Q C -1.648 174.454 176.000 0.169 0.000 1.043 148 Q CA -0.970 54.910 55.803 0.128 0.000 0.794 148 Q CB 1.757 30.529 28.738 0.058 0.000 1.281 148 Q HN 0.484 nan 8.270 nan 0.000 0.446 149 D N 4.551 125.067 120.400 0.193 0.000 2.339 149 D HA 0.175 4.812 4.640 -0.005 0.000 0.256 149 D C 0.503 176.888 176.300 0.141 0.000 1.214 149 D CA 0.025 54.130 54.000 0.175 0.000 0.877 149 D CB 0.450 41.379 40.800 0.215 0.000 1.111 149 D HN 0.546 nan 8.370 nan 0.000 0.478 150 I N -0.866 119.781 120.570 0.128 0.000 3.112 150 I HA 0.118 4.285 4.170 -0.005 0.000 0.284 150 I C 0.882 177.091 176.117 0.153 0.000 1.227 150 I CA -0.748 60.647 61.300 0.159 0.000 1.369 150 I CB 0.617 38.750 38.000 0.221 0.000 1.376 150 I HN 0.162 nan 8.210 nan 0.000 0.608 151 R N 3.057 123.666 120.500 0.182 0.000 2.485 151 R HA 0.082 4.419 4.340 -0.005 0.000 0.304 151 R C 1.013 177.439 176.300 0.210 0.000 0.934 151 R CA 1.285 57.489 56.100 0.173 0.000 1.102 151 R CB -0.361 30.045 30.300 0.176 0.000 0.906 151 R HN 1.162 nan 8.270 nan 0.000 0.407 152 G N 3.026 111.909 108.800 0.139 0.000 2.157 152 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.248 152 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.248 152 G C -0.410 174.474 174.900 -0.027 0.000 0.979 152 G CA 0.188 45.361 45.100 0.121 0.000 0.650 152 G HN 0.523 nan 8.290 nan 0.000 0.529 153 K N -0.765 119.591 120.400 -0.074 0.000 2.316 153 K HA 0.656 4.973 4.320 -0.005 0.000 0.251 153 K C 0.925 177.512 176.600 -0.022 0.000 0.934 153 K CA -0.802 55.371 56.287 -0.190 0.000 0.802 153 K CB 1.539 33.887 32.500 -0.252 0.000 1.171 153 K HN 0.163 nan 8.250 nan 0.000 0.426 154 Y N 0.314 120.532 120.300 -0.137 0.000 2.775 154 Y HA -0.458 4.089 4.550 -0.005 0.000 0.474 154 Y C 1.799 177.612 175.900 -0.145 0.000 1.110 154 Y CA 2.188 60.208 58.100 -0.133 0.000 2.835 154 Y CB -1.452 36.929 38.460 -0.133 0.000 1.133 154 Y HN 0.804 nan 8.280 nan 0.000 0.613 155 G N -0.255 108.541 108.800 -0.006 0.000 2.813 155 G HA2 0.222 4.179 3.960 -0.005 0.000 0.209 155 G HA3 0.222 4.179 3.960 -0.005 0.000 0.209 155 G C 0.228 175.152 174.900 0.040 0.000 1.150 155 G CA 0.720 45.737 45.100 -0.138 0.000 0.785 155 G HN 0.297 nan 8.290 nan 0.000 0.535 156 S N 0.129 115.881 115.700 0.085 0.000 2.632 156 S HA 0.402 4.869 4.470 -0.005 0.000 0.271 156 S C 0.236 174.868 174.600 0.055 0.000 1.260 156 S CA -0.494 57.763 58.200 0.094 0.000 1.010 156 S CB 1.497 64.762 63.200 0.108 0.000 0.965 156 S HN 0.426 nan 8.310 nan 0.000 0.534 157 Q N 0.106 119.940 119.800 0.056 0.000 2.162 157 Q HA 0.669 5.006 4.340 -0.005 0.000 0.197 157 Q C 0.564 176.598 176.000 0.057 0.000 1.013 157 Q CA -0.384 55.446 55.803 0.044 0.000 1.040 157 Q CB 0.686 29.448 28.738 0.040 0.000 1.114 157 Q HN 0.966 nan 8.270 nan 0.000 0.547 158 G N 0.477 109.310 108.800 0.054 0.000 2.655 158 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.680 158 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.680 158 G C -1.602 173.346 174.900 0.080 0.000 1.302 158 G CA -0.837 44.304 45.100 0.068 0.000 0.872 158 G HN 0.544 nan 8.290 nan 0.000 0.540 159 D N -0.121 120.333 120.400 0.091 0.000 2.198 159 D HA 0.465 5.102 4.640 -0.005 0.000 0.245 159 D C -0.211 176.185 176.300 0.159 0.000 1.079 159 D CA 0.073 54.134 54.000 0.101 0.000 0.854 159 D CB 1.298 42.139 40.800 0.069 0.000 1.148 159 D HN 0.506 nan 8.370 nan 0.000 0.456 160 Y N 1.950 122.272 120.300 0.037 0.000 2.313 160 Y HA 0.395 4.942 4.550 -0.005 0.000 0.332 160 Y C -0.854 175.087 175.900 0.069 0.000 1.071 160 Y CA -0.426 57.704 58.100 0.049 0.000 1.169 160 Y CB 0.780 39.249 38.460 0.015 0.000 1.192 160 Y HN 0.065 nan 8.280 nan 0.000 0.487 161 V N 8.176 127.747 119.914 -0.571 0.000 2.483 161 V HA 0.176 4.293 4.120 -0.005 0.000 0.297 161 V C -0.217 175.444 176.094 -0.720 0.000 1.027 161 V CA -1.021 61.000 62.300 -0.465 0.000 0.855 161 V CB 1.401 33.157 31.823 -0.112 0.000 0.995 161 V HN 0.889 nan 8.190 nan 0.000 0.424 162 M N 5.531 124.741 119.600 -0.650 0.000 2.284 162 M HA 0.198 4.675 4.480 -0.005 0.000 0.351 162 M C 0.953 177.160 176.300 -0.155 0.000 1.443 162 M CA 0.932 55.960 55.300 -0.453 0.000 1.031 162 M CB -0.319 31.785 32.600 -0.826 0.000 1.893 162 M HN 1.157 nan 8.290 nan 0.000 0.456 163 T N 2.374 116.901 114.554 -0.046 0.000 3.473 163 T HA -0.257 4.090 4.350 -0.005 0.000 0.403 163 T C 0.138 174.887 174.700 0.082 0.000 0.768 163 T CA 0.955 62.845 62.100 -0.351 0.000 2.009 163 T CB -1.645 66.972 68.868 -0.419 0.000 1.715 163 T HN 0.977 nan 8.240 nan 0.000 0.666 164 R N 1.688 122.326 120.500 0.230 0.000 2.485 164 R HA 0.141 4.478 4.340 -0.005 0.000 0.304 164 R C -2.007 174.452 176.300 0.265 0.000 0.934 164 R CA -0.952 55.276 56.100 0.213 0.000 1.102 164 R CB 0.216 30.644 30.300 0.213 0.000 0.906 164 R HN 0.343 nan 8.270 nan 0.000 0.407 165 P HA 0.097 nan 4.420 nan 0.000 0.272 165 P C -2.457 174.913 177.300 0.115 0.000 1.230 165 P CA -1.141 62.027 63.100 0.113 0.000 0.788 165 P CB 0.271 31.970 31.700 -0.001 0.000 0.949 166 P HA 0.041 nan 4.420 nan 0.000 0.273 166 P C -0.366 176.989 177.300 0.092 0.000 1.250 166 P CA -0.038 63.122 63.100 0.101 0.000 0.793 166 P CB 0.147 31.899 31.700 0.087 0.000 1.011 167 H N -0.375 118.713 119.070 0.029 0.000 3.034 167 H HA 0.377 4.930 4.556 -0.005 0.000 0.324 167 H C 0.799 176.133 175.328 0.010 0.000 1.015 167 H CA 2.304 58.363 56.048 0.018 0.000 1.429 167 H CB -0.499 29.269 29.762 0.010 0.000 1.429 167 H HN 0.787 nan 8.280 nan 0.000 0.585 168 G N 3.792 112.295 108.800 -0.496 0.000 2.398 168 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.251 168 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.251 168 G C -2.075 172.674 174.900 -0.251 0.000 1.277 168 G CA -0.342 44.559 45.100 -0.332 0.000 0.927 168 G HN 0.465 nan 8.290 nan 0.000 0.477 169 P HA 0.045 nan 4.420 nan 0.000 0.220 169 P C 1.625 178.869 177.300 -0.093 0.000 1.148 169 P CA 0.996 64.028 63.100 -0.112 0.000 0.803 169 P CB 0.117 31.764 31.700 -0.088 0.000 0.782 170 L N -1.781 119.384 121.223 -0.097 0.000 2.592 170 L HA 0.201 4.538 4.340 -0.005 0.000 0.227 170 L C 0.612 177.457 176.870 -0.042 0.000 1.127 170 L CA 0.175 54.972 54.840 -0.071 0.000 0.884 170 L CB -0.475 41.511 42.059 -0.122 0.000 1.065 170 L HN -0.001 nan 8.230 nan 0.000 0.457 171 N N 0.045 118.708 118.700 -0.061 0.000 2.969 171 N HA 0.120 4.857 4.740 -0.005 0.000 0.230 171 N C -2.452 173.022 175.510 -0.060 0.000 1.397 171 N CA -0.923 52.115 53.050 -0.019 0.000 0.762 171 N CB 1.257 39.763 38.487 0.031 0.000 1.495 171 N HN -0.268 nan 8.380 nan 0.000 0.583 172 P HA 0.078 nan 4.420 nan 0.000 0.253 172 P C 0.325 177.695 177.300 0.116 0.000 1.260 172 P CA 0.229 63.314 63.100 -0.026 0.000 0.800 172 P CB -0.131 31.556 31.700 -0.020 0.000 1.162 173 T N -2.457 112.178 114.554 0.134 0.000 2.732 173 T HA 0.210 4.557 4.350 -0.005 0.000 0.287 173 T C 1.216 176.010 174.700 0.157 0.000 0.993 173 T CA -0.450 61.724 62.100 0.124 0.000 0.966 173 T CB 0.940 69.863 68.868 0.091 0.000 1.047 173 T HN -0.183 nan 8.240 nan 0.000 0.527 174 K N 0.569 121.008 120.400 0.065 0.000 2.459 174 K HA 0.104 4.421 4.320 -0.005 0.000 0.193 174 K C 1.120 177.707 176.600 -0.022 0.000 1.030 174 K CA 0.402 56.681 56.287 -0.014 0.000 1.026 174 K CB -0.269 32.218 32.500 -0.021 0.000 0.809 174 K HN 0.915 nan 8.250 nan 0.000 0.504 175 T N -0.769 113.810 114.554 0.041 0.000 2.901 175 T HA 0.540 4.887 4.350 -0.005 0.000 0.293 175 T C -0.864 173.891 174.700 0.091 0.000 1.084 175 T CA -0.867 61.263 62.100 0.050 0.000 1.008 175 T CB 2.692 71.596 68.868 0.060 0.000 1.170 175 T HN 0.060 nan 8.240 nan 0.000 0.509 176 D N -0.801 119.656 120.400 0.096 0.000 2.851 176 D HA 0.250 4.887 4.640 -0.005 0.000 0.339 176 D C 0.505 176.881 176.300 0.126 0.000 1.347 176 D CA -0.641 53.431 54.000 0.120 0.000 0.888 176 D CB -0.009 40.866 40.800 0.125 0.000 1.431 176 D HN 0.368 nan 8.370 nan 0.000 0.509 177 E N -0.513 119.767 120.200 0.133 0.000 2.274 177 E HA -0.033 4.314 4.350 -0.005 0.000 0.194 177 E C 1.506 178.163 176.600 0.095 0.000 0.996 177 E CA 1.292 57.767 56.400 0.125 0.000 0.840 177 E CB -0.375 29.389 29.700 0.106 0.000 0.772 177 E HN 0.574 nan 8.360 nan 0.000 0.491 178 T N 0.679 115.284 114.554 0.085 0.000 2.770 178 T HA -0.119 4.228 4.350 -0.005 0.000 0.263 178 T C 2.154 176.949 174.700 0.158 0.000 1.039 178 T CA 2.007 64.169 62.100 0.104 0.000 1.142 178 T CB -0.370 68.549 68.868 0.085 0.000 0.868 178 T HN 0.403 nan 8.240 nan 0.000 0.435 179 T N 0.636 115.263 114.554 0.122 0.000 2.857 179 T HA -0.097 4.250 4.350 -0.005 0.000 0.266 179 T C 1.570 176.388 174.700 0.197 0.000 1.048 179 T CA 1.093 63.269 62.100 0.126 0.000 1.139 179 T CB -0.463 68.424 68.868 0.032 0.000 0.874 179 T HN 0.112 nan 8.240 nan 0.000 0.455 180 D N 2.071 122.566 120.400 0.160 0.000 2.144 180 D HA 0.051 4.688 4.640 -0.005 0.000 0.199 180 D C 2.388 178.789 176.300 0.167 0.000 0.984 180 D CA 1.464 55.557 54.000 0.155 0.000 0.834 180 D CB -0.572 40.311 40.800 0.138 0.000 0.955 180 D HN 0.596 nan 8.370 nan 0.000 0.465 181 A N -0.490 122.433 122.820 0.173 0.000 1.968 181 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 181 A C 2.129 179.822 177.584 0.182 0.000 1.169 181 A CA 0.766 52.890 52.037 0.144 0.000 0.638 181 A CB -1.003 18.067 19.000 0.117 0.000 0.812 181 A HN 0.352 nan 8.150 nan 0.000 0.446 182 W N 1.163 122.515 121.300 0.087 0.000 2.379 182 W HA -0.142 4.515 4.660 -0.004 0.000 0.307 182 W C 1.336 177.938 176.519 0.139 0.000 1.200 182 W CA 1.761 59.191 57.345 0.142 0.000 1.297 182 W CB 0.107 29.649 29.460 0.136 0.000 1.140 182 W HN 0.351 nan 8.180 nan 0.000 0.507 183 D N -0.815 119.897 120.400 0.521 0.000 2.178 183 D HA -0.160 4.477 4.640 -0.005 0.000 0.201 183 D C 2.111 178.535 176.300 0.207 0.000 0.980 183 D CA 1.988 56.223 54.000 0.392 0.000 0.842 183 D CB -0.753 40.221 40.800 0.289 0.000 0.948 183 D HN 0.141 nan 8.370 nan 0.000 0.472 184 T N 0.330 114.962 114.554 0.130 0.000 2.701 184 T HA -0.069 4.278 4.350 -0.005 0.000 0.263 184 T C 2.261 176.976 174.700 0.025 0.000 1.040 184 T CA 0.717 62.861 62.100 0.072 0.000 1.147 184 T CB -0.327 68.565 68.868 0.039 0.000 0.865 184 T HN -0.033 nan 8.240 nan 0.000 0.426 185 V N 1.826 121.669 119.914 -0.118 0.000 2.490 185 V HA -0.168 3.949 4.120 -0.005 0.000 0.250 185 V C 2.332 178.115 176.094 -0.519 0.000 1.061 185 V CA 1.805 63.917 62.300 -0.314 0.000 1.064 185 V CB -0.629 30.938 31.823 -0.426 0.000 0.670 185 V HN 0.459 nan 8.190 nan 0.000 0.461 186 D N -1.159 118.904 120.400 -0.561 0.000 2.097 186 D HA -0.249 4.388 4.640 -0.005 0.000 0.195 186 D C 1.864 178.192 176.300 0.046 0.000 0.989 186 D CA 1.562 55.351 54.000 -0.352 0.000 0.827 186 D CB -0.222 40.537 40.800 -0.069 0.000 0.966 186 D HN 0.538 nan 8.370 nan 0.000 0.456 187 W N 0.661 121.930 121.300 -0.052 0.000 2.358 187 W HA -0.102 4.555 4.660 -0.004 0.000 0.303 187 W C 1.954 178.465 176.519 -0.014 0.000 1.208 187 W CA 1.184 58.531 57.345 0.004 0.000 1.274 187 W CB -0.235 29.226 29.460 0.001 0.000 1.138 187 W HN 0.021 nan 8.180 nan 0.000 0.515 188 L N 0.103 121.477 121.223 0.252 0.000 2.017 188 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 188 L C 2.511 179.307 176.870 -0.123 0.000 1.073 188 L CA 1.651 56.558 54.840 0.111 0.000 0.745 188 L CB -1.411 40.697 42.059 0.082 0.000 0.894 188 L HN 0.054 nan 8.230 nan 0.000 0.432 189 V N -4.000 115.806 119.914 -0.180 0.000 2.970 189 V HA -0.200 3.917 4.120 -0.005 0.000 0.260 189 V C 1.604 177.461 176.094 -0.395 0.000 1.100 189 V CA 1.480 63.613 62.300 -0.278 0.000 1.122 189 V CB -0.949 30.681 31.823 -0.321 0.000 0.721 189 V HN 0.464 nan 8.190 nan 0.000 0.483 190 H N 0.265 119.176 119.070 -0.265 0.000 2.622 190 H HA 0.366 4.920 4.556 -0.004 0.000 0.269 190 H C 1.117 176.201 175.328 -0.406 0.000 0.977 190 H CA 0.799 56.678 56.048 -0.282 0.000 1.179 190 H CB 0.258 29.872 29.762 -0.247 0.000 1.458 190 H HN 0.534 nan 8.280 nan 0.000 0.531 191 N N -0.548 117.858 118.700 -0.490 0.000 2.184 191 N HA 0.146 4.884 4.740 -0.005 0.000 0.234 191 N C -1.159 174.102 175.510 -0.414 0.000 1.282 191 N CA 0.084 52.739 53.050 -0.658 0.000 0.877 191 N CB 2.266 39.783 38.487 -1.616 0.000 1.184 191 N HN -0.109 nan 8.380 nan 0.000 0.510 192 V N 1.980 121.743 119.914 -0.252 0.000 2.320 192 V HA 0.278 4.395 4.120 -0.005 0.000 0.268 192 V C -1.830 174.202 176.094 -0.104 0.000 1.021 192 V CA -1.203 61.025 62.300 -0.120 0.000 0.813 192 V CB 1.525 33.314 31.823 -0.056 0.000 1.054 192 V HN -0.036 nan 8.190 nan 0.000 0.444 193 P HA -0.093 nan 4.420 nan 0.000 0.219 193 P C 1.083 178.345 177.300 -0.063 0.000 1.146 193 P CA 0.962 64.015 63.100 -0.078 0.000 0.808 193 P CB 0.449 32.113 31.700 -0.061 0.000 0.779 194 E N -0.491 119.680 120.200 -0.049 0.000 2.482 194 E HA -0.011 4.336 4.350 -0.005 0.000 0.196 194 E C 0.846 177.413 176.600 -0.055 0.000 1.047 194 E CA 0.216 56.591 56.400 -0.041 0.000 0.869 194 E CB -0.396 29.293 29.700 -0.019 0.000 0.836 194 E HN 0.322 nan 8.360 nan 0.000 0.520 195 S N 0.729 116.387 115.700 -0.070 0.000 2.687 195 S HA 0.194 4.661 4.470 -0.005 0.000 0.283 195 S C 0.709 175.248 174.600 -0.102 0.000 1.170 195 S CA -0.768 57.380 58.200 -0.087 0.000 1.008 195 S CB 1.008 64.155 63.200 -0.088 0.000 1.026 195 S HN 0.136 nan 8.310 nan 0.000 0.541 196 N N -0.008 118.624 118.700 -0.114 0.000 2.314 196 N HA 0.201 4.938 4.740 -0.005 0.000 0.200 196 N C 1.168 176.606 175.510 -0.120 0.000 1.135 196 N CA 0.356 53.338 53.050 -0.113 0.000 0.835 196 N CB -0.480 37.938 38.487 -0.115 0.000 0.989 196 N HN 1.358 nan 8.380 nan 0.000 0.478 197 G N 0.265 108.986 108.800 -0.132 0.000 2.155 197 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.257 197 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.257 197 G C -0.406 174.414 174.900 -0.133 0.000 0.983 197 G CA 0.029 45.039 45.100 -0.151 0.000 0.676 197 G HN 0.442 nan 8.290 nan 0.000 0.528 198 R N -0.184 120.244 120.500 -0.120 0.000 2.393 198 R HA 0.642 4.979 4.340 -0.005 0.000 0.310 198 R C -0.565 175.671 176.300 -0.106 0.000 0.968 198 R CA -0.632 55.403 56.100 -0.109 0.000 0.867 198 R CB 2.238 32.475 30.300 -0.104 0.000 1.124 198 R HN 0.142 nan 8.270 nan 0.000 0.450 199 V N 1.186 121.037 119.914 -0.106 0.000 2.555 199 V HA 0.649 4.766 4.120 -0.005 0.000 0.302 199 V C 0.385 176.418 176.094 -0.103 0.000 1.038 199 V CA -0.848 61.397 62.300 -0.092 0.000 0.887 199 V CB 2.191 33.950 31.823 -0.106 0.000 0.991 199 V HN 0.930 nan 8.190 nan 0.000 0.434 200 G N 3.667 112.432 108.800 -0.058 0.000 2.461 200 G HA2 0.710 4.667 3.960 -0.005 0.000 0.323 200 G HA3 0.710 4.667 3.960 -0.005 0.000 0.323 200 G C -0.970 173.973 174.900 0.072 0.000 1.229 200 G CA -0.659 44.395 45.100 -0.077 0.000 0.941 200 G HN 0.522 nan 8.290 nan 0.000 0.477 201 M N 1.376 121.035 119.600 0.099 0.000 2.436 201 M HA 0.587 5.064 4.480 -0.005 0.000 0.331 201 M C -0.134 176.279 176.300 0.188 0.000 1.135 201 M CA -0.491 54.865 55.300 0.094 0.000 0.987 201 M CB 2.622 35.242 32.600 0.034 0.000 1.687 201 M HN 0.578 nan 8.290 nan 0.000 0.445 202 T N 1.024 115.632 114.554 0.090 0.000 2.762 202 T HA 0.879 5.226 4.350 -0.005 0.000 0.301 202 T C -1.372 173.361 174.700 0.056 0.000 1.299 202 T CA -0.062 62.091 62.100 0.089 0.000 1.005 202 T CB 2.115 71.053 68.868 0.117 0.000 1.377 202 T HN 1.001 nan 8.240 nan 0.000 0.504 203 G N 0.852 109.698 108.800 0.078 0.000 2.352 203 G HA2 0.426 4.384 3.960 -0.005 0.000 0.303 203 G HA3 0.426 4.384 3.960 -0.005 0.000 0.303 203 G C -1.324 173.659 174.900 0.137 0.000 1.593 203 G CA -0.035 45.141 45.100 0.126 0.000 0.963 203 G HN 0.748 nan 8.290 nan 0.000 0.685 204 S N -0.075 115.722 115.700 0.162 0.000 2.578 204 S HA 0.856 5.323 4.470 -0.005 0.000 0.301 204 S C 0.977 175.736 174.600 0.265 0.000 1.091 204 S CA 1.261 59.543 58.200 0.138 0.000 1.032 204 S CB 1.447 64.657 63.200 0.017 0.000 1.064 204 S HN 2.429 nan 8.310 nan 0.000 0.508 205 S N 2.150 118.032 115.700 0.303 0.000 4.141 205 S HA -0.322 4.145 4.470 -0.005 0.000 0.622 205 S C 0.864 175.742 174.600 0.463 0.000 1.894 205 S CA 1.517 59.999 58.200 0.470 0.000 4.238 205 S CB -1.904 61.666 63.200 0.617 0.000 0.205 205 S HN 0.970 nan 8.310 nan 0.000 0.486 206 Y N 2.325 122.884 120.300 0.431 0.000 2.373 206 Y HA 0.075 4.622 4.550 -0.005 0.000 0.293 206 Y C 2.416 178.558 175.900 0.404 0.000 1.129 206 Y CA 1.906 60.237 58.100 0.385 0.000 1.226 206 Y CB -0.102 38.536 38.460 0.298 0.000 1.000 206 Y HN 0.577 nan 8.280 nan 0.000 0.549 207 E N -0.956 119.592 120.200 0.579 0.000 2.274 207 E HA -0.124 4.223 4.350 -0.005 0.000 0.194 207 E C 2.236 179.029 176.600 0.321 0.000 0.996 207 E CA 0.731 57.383 56.400 0.420 0.000 0.840 207 E CB -0.185 29.736 29.700 0.368 0.000 0.772 207 E HN 0.597 nan 8.360 nan 0.000 0.491 208 G N 0.781 109.775 108.800 0.323 0.000 2.453 208 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.215 208 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.215 208 G C 1.305 176.369 174.900 0.274 0.000 1.147 208 G CA -0.041 45.209 45.100 0.250 0.000 0.802 208 G HN 0.260 nan 8.290 nan 0.000 0.535 209 F N 3.095 123.148 119.950 0.171 0.000 2.171 209 F HA -0.134 4.390 4.527 -0.005 0.000 0.300 209 F C 2.816 178.700 175.800 0.140 0.000 1.090 209 F CA 2.224 60.294 58.000 0.117 0.000 1.293 209 F CB -0.440 38.529 39.000 -0.053 0.000 1.013 209 F HN 0.177 nan 8.300 nan 0.000 0.486 210 T N -2.347 112.285 114.554 0.131 0.000 2.962 210 T HA -0.081 4.266 4.350 -0.005 0.000 0.270 210 T C 1.922 176.617 174.700 -0.009 0.000 1.088 210 T CA 1.258 63.373 62.100 0.024 0.000 1.127 210 T CB -1.071 67.937 68.868 0.234 0.000 0.883 210 T HN 0.171 nan 8.240 nan 0.000 0.493 211 V N 1.197 121.131 119.914 0.034 0.000 2.346 211 V HA -0.073 4.044 4.120 -0.005 0.000 0.244 211 V C 2.906 178.994 176.094 -0.010 0.000 1.037 211 V CA 1.066 63.375 62.300 0.014 0.000 1.029 211 V CB -0.592 31.238 31.823 0.011 0.000 0.663 211 V HN 0.369 nan 8.190 nan 0.000 0.454 212 V N -0.355 119.564 119.914 0.009 0.000 2.343 212 V HA -0.293 3.824 4.120 -0.005 0.000 0.247 212 V C 2.563 178.657 176.094 -0.001 0.000 1.051 212 V CA 1.836 64.183 62.300 0.077 0.000 1.036 212 V CB -0.644 31.304 31.823 0.208 0.000 0.654 212 V HN 0.405 nan 8.190 nan 0.000 0.451 213 M N -0.083 119.420 119.600 -0.162 0.000 2.159 213 M HA -0.128 4.349 4.480 -0.005 0.000 0.263 213 M C 2.351 178.639 176.300 -0.019 0.000 1.063 213 M CA 2.161 57.368 55.300 -0.156 0.000 1.110 213 M CB -1.410 30.990 32.600 -0.333 0.000 1.374 213 M HN 0.429 nan 8.290 nan 0.000 0.411 214 A N -0.174 122.648 122.820 0.004 0.000 2.014 214 A HA -0.038 4.279 4.320 -0.005 0.000 0.218 214 A C 2.190 179.821 177.584 0.078 0.000 1.163 214 A CA 0.868 52.943 52.037 0.062 0.000 0.652 214 A CB -0.747 18.285 19.000 0.054 0.000 0.808 214 A HN 0.476 nan 8.150 nan 0.000 0.449 215 L N -0.272 120.989 121.223 0.063 0.000 2.465 215 L HA -0.041 4.296 4.340 -0.005 0.000 0.224 215 L C 2.027 178.959 176.870 0.103 0.000 1.145 215 L CA 0.169 55.059 54.840 0.084 0.000 0.834 215 L CB -0.334 41.783 42.059 0.096 0.000 0.944 215 L HN 0.387 nan 8.230 nan 0.000 0.451 216 L N -0.680 120.601 121.223 0.096 0.000 2.141 216 L HA -0.082 4.255 4.340 -0.005 0.000 0.209 216 L C 0.410 177.336 176.870 0.095 0.000 1.094 216 L CA 0.945 55.842 54.840 0.094 0.000 0.763 216 L CB -0.091 42.016 42.059 0.080 0.000 0.908 216 L HN 0.221 nan 8.230 nan 0.000 0.437 217 D N -0.623 119.847 120.400 0.116 0.000 2.752 217 D HA 0.175 4.813 4.640 -0.005 0.000 0.242 217 D C -2.575 173.873 176.300 0.248 0.000 1.295 217 D CA -1.369 52.716 54.000 0.141 0.000 0.846 217 D CB 1.023 41.879 40.800 0.093 0.000 1.454 217 D HN -0.143 nan 8.370 nan 0.000 0.535 218 P HA 0.119 nan 4.420 nan 0.000 0.274 218 P C -0.085 177.345 177.300 0.218 0.000 1.231 218 P CA -0.255 62.964 63.100 0.197 0.000 0.790 218 P CB 0.653 32.409 31.700 0.093 0.000 0.951 219 H N 4.241 123.263 119.070 -0.080 0.000 2.732 219 H HA 0.077 4.630 4.556 -0.005 0.000 0.351 219 H C -1.256 173.959 175.328 -0.188 0.000 1.090 219 H CA -1.374 54.414 56.048 -0.434 0.000 1.431 219 H CB 0.895 30.170 29.762 -0.811 0.000 1.447 219 H HN 0.236 nan 8.280 nan 0.000 0.582 220 P HA -0.111 nan 4.420 nan 0.000 0.223 220 P C 0.756 178.066 177.300 0.016 0.000 1.144 220 P CA 1.297 64.334 63.100 -0.105 0.000 0.783 220 P CB 0.045 31.645 31.700 -0.167 0.000 0.771 221 A N -0.762 122.185 122.820 0.211 0.000 2.208 221 A HA 0.053 4.370 4.320 -0.005 0.000 0.209 221 A C 1.128 178.691 177.584 -0.035 0.000 1.161 221 A CA -0.025 52.044 52.037 0.054 0.000 0.782 221 A CB -0.866 18.123 19.000 -0.017 0.000 0.816 221 A HN 0.177 nan 8.150 nan 0.000 0.477 222 L N 0.784 121.994 121.223 -0.022 0.000 2.385 222 L HA 0.242 4.579 4.340 -0.005 0.000 0.285 222 L C 0.710 177.519 176.870 -0.102 0.000 1.125 222 L CA 0.092 54.891 54.840 -0.069 0.000 0.890 222 L CB 0.140 42.174 42.059 -0.041 0.000 1.251 222 L HN 0.014 nan 8.230 nan 0.000 0.445 223 K N 3.426 123.739 120.400 -0.144 0.000 2.361 223 K HA 0.275 4.592 4.320 -0.005 0.000 0.196 223 K C -0.031 176.372 176.600 -0.328 0.000 1.039 223 K CA 0.358 56.532 56.287 -0.187 0.000 1.001 223 K CB 0.416 32.839 32.500 -0.130 0.000 0.795 223 K HN 0.399 nan 8.250 nan 0.000 0.495 224 V N -0.687 119.004 119.914 -0.370 0.000 3.167 224 V HA 0.666 4.783 4.120 -0.005 0.000 0.293 224 V C -2.055 173.827 176.094 -0.353 0.000 1.379 224 V CA -0.778 61.219 62.300 -0.505 0.000 1.019 224 V CB 2.221 33.545 31.823 -0.832 0.000 1.115 224 V HN 0.151 nan 8.190 nan 0.000 0.442 225 A N 3.709 126.462 122.820 -0.111 0.000 2.515 225 A HA 1.026 5.343 4.320 -0.005 0.000 0.298 225 A C -0.519 177.202 177.584 0.228 0.000 1.059 225 A CA -0.133 51.947 52.037 0.073 0.000 0.698 225 A CB 2.103 21.064 19.000 -0.065 0.000 1.289 225 A HN 2.285 nan 8.150 nan 0.000 0.404 226 A N 2.439 125.388 122.820 0.215 0.000 3.127 226 A HA 0.698 5.015 4.320 -0.005 0.000 0.319 226 A C -3.111 174.389 177.584 -0.139 0.000 1.104 226 A CA -1.271 50.762 52.037 -0.006 0.000 0.802 226 A CB 0.326 19.264 19.000 -0.103 0.000 1.193 226 A HN 0.418 nan 8.150 nan 0.000 0.479 227 P HA 0.325 nan 4.420 nan 0.000 0.276 227 P C -0.484 176.805 177.300 -0.019 0.000 1.243 227 P CA 0.442 63.463 63.100 -0.133 0.000 0.768 227 P CB 0.751 32.295 31.700 -0.260 0.000 0.856 228 E N 1.378 121.601 120.200 0.039 0.000 2.158 228 E HA 0.276 4.623 4.350 -0.005 0.000 0.271 228 E C -0.151 176.523 176.600 0.123 0.000 0.911 228 E CA -0.730 55.693 56.400 0.039 0.000 0.767 228 E CB 0.696 30.380 29.700 -0.028 0.000 1.120 228 E HN 0.242 nan 8.360 nan 0.000 0.405 229 S N 2.662 118.454 115.700 0.154 0.000 3.317 229 S HA -0.141 4.326 4.470 -0.005 0.000 0.358 229 S C -2.165 172.618 174.600 0.306 0.000 0.945 229 S CA 0.170 58.512 58.200 0.236 0.000 1.279 229 S CB -1.504 61.822 63.200 0.210 0.000 0.905 229 S HN 0.457 nan 8.310 nan 0.000 0.507 230 P HA 0.288 nan 4.420 nan 0.000 0.276 230 P C -0.142 177.338 177.300 0.300 0.000 1.252 230 P CA -0.704 62.596 63.100 0.334 0.000 0.802 230 P CB 0.565 32.499 31.700 0.390 0.000 1.035 231 M N 1.888 121.651 119.600 0.273 0.000 2.108 231 M HA 0.124 4.601 4.480 -0.005 0.000 0.347 231 M C 0.699 177.169 176.300 0.283 0.000 1.326 231 M CA -0.187 55.204 55.300 0.153 0.000 1.126 231 M CB 0.649 33.220 32.600 -0.048 0.000 1.606 231 M HN 0.100 nan 8.290 nan 0.000 0.462 232 V N 0.252 120.320 119.914 0.257 0.000 2.996 232 V HA 0.155 4.272 4.120 -0.005 0.000 0.235 232 V C 0.044 176.299 176.094 0.268 0.000 1.205 232 V CA 0.702 63.187 62.300 0.308 0.000 1.225 232 V CB 0.598 32.615 31.823 0.325 0.000 0.995 232 V HN 0.753 nan 8.190 nan 0.000 0.484 233 D N 0.067 120.577 120.400 0.183 0.000 2.358 233 D HA 0.326 4.963 4.640 -0.005 0.000 0.253 233 D C 0.959 177.231 176.300 -0.046 0.000 1.288 233 D CA 0.362 54.415 54.000 0.089 0.000 0.950 233 D CB 1.598 42.359 40.800 -0.065 0.000 1.197 233 D HN 0.167 nan 8.370 nan 0.000 0.550 234 G N 1.773 110.632 108.800 0.097 0.000 2.559 234 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.216 234 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.216 234 G C 1.066 175.949 174.900 -0.028 0.000 1.126 234 G CA 0.167 45.241 45.100 -0.043 0.000 0.778 234 G HN 0.530 nan 8.290 nan 0.000 0.543 235 W N -0.027 121.106 121.300 -0.278 0.000 2.574 235 W HA 0.241 4.898 4.660 -0.005 0.000 0.282 235 W C 2.435 178.565 176.519 -0.648 0.000 1.197 235 W CA 0.328 57.402 57.345 -0.453 0.000 1.376 235 W CB 0.220 29.337 29.460 -0.573 0.000 1.091 235 W HN -0.028 nan 8.180 nan 0.000 0.569 236 M N -0.487 118.733 119.600 -0.633 0.000 2.099 236 M HA 0.132 4.609 4.480 -0.005 0.000 0.262 236 M C 1.517 176.901 176.300 -1.526 0.000 1.067 236 M CA 1.941 56.440 55.300 -1.336 0.000 1.124 236 M CB -1.322 30.065 32.600 -2.021 0.000 1.353 236 M HN 0.263 nan 8.290 nan 0.000 0.410 237 G N -1.186 106.893 108.800 -1.203 0.000 4.983 237 G HA2 0.094 4.051 3.960 -0.005 0.000 0.209 237 G HA3 0.094 4.051 3.960 -0.005 0.000 0.209 237 G C -0.130 174.474 174.900 -0.494 0.000 0.863 237 G CA -0.371 44.151 45.100 -0.963 0.000 0.793 237 G HN 0.197 nan 8.290 nan 0.000 0.341 238 D N 0.205 120.434 120.400 -0.285 0.000 2.976 238 D HA 0.151 4.788 4.640 -0.005 0.000 0.239 238 D C 0.920 177.113 176.300 -0.179 0.000 1.198 238 D CA -0.159 53.761 54.000 -0.135 0.000 1.171 238 D CB 0.596 41.319 40.800 -0.130 0.000 1.012 238 D HN -0.094 nan 8.370 nan 0.000 0.318 239 D N -0.653 119.447 120.400 -0.499 0.000 2.213 239 D HA -0.011 4.626 4.640 -0.005 0.000 0.205 239 D C 2.119 178.065 176.300 -0.590 0.000 0.961 239 D CA 0.628 54.194 54.000 -0.722 0.000 0.853 239 D CB 0.248 40.258 40.800 -1.316 0.000 0.967 239 D HN 0.385 nan 8.370 nan 0.000 0.496 240 W N -0.170 121.044 121.300 -0.142 0.000 2.574 240 W HA 0.143 4.800 4.660 -0.005 0.000 0.282 240 W C 0.529 176.661 176.519 -0.645 0.000 1.197 240 W CA -0.483 56.681 57.345 -0.302 0.000 1.376 240 W CB 0.148 29.603 29.460 -0.008 0.000 1.091 240 W HN -0.240 nan 8.180 nan 0.000 0.569 241 F N -1.369 118.527 119.950 -0.090 0.000 2.629 241 F HA 0.413 4.937 4.527 -0.005 0.000 0.316 241 F C -0.367 175.295 175.800 -0.230 0.000 1.081 241 F CA -1.347 56.496 58.000 -0.261 0.000 0.954 241 F CB 1.264 39.785 39.000 -0.799 0.000 1.337 241 F HN -0.297 nan 8.300 nan 0.000 0.474 242 H N 1.536 120.492 119.070 -0.190 0.000 2.887 242 H HA 0.219 4.772 4.556 -0.005 0.000 0.300 242 H C -1.179 173.878 175.328 -0.452 0.000 1.038 242 H CA -0.865 54.997 56.048 -0.311 0.000 1.352 242 H CB 0.713 30.471 29.762 -0.007 0.000 1.473 242 H HN 0.662 nan 8.280 nan 0.000 0.503 243 Y N 1.616 121.523 120.300 -0.655 0.000 3.168 243 Y HA -0.293 4.254 4.550 -0.005 0.000 0.207 243 Y C 1.550 176.860 175.900 -0.983 0.000 1.280 243 Y CA 1.366 58.974 58.100 -0.820 0.000 1.235 243 Y CB -1.819 36.288 38.460 -0.587 0.000 1.370 243 Y HN 1.128 nan 8.280 nan 0.000 0.537 244 G N -1.912 105.965 108.800 -1.539 0.000 2.205 244 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.261 244 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.261 244 G C 0.366 175.152 174.900 -0.190 0.000 0.980 244 G CA -0.040 44.319 45.100 -1.234 0.000 0.632 244 G HN 1.640 nan 8.290 nan 0.000 0.533 245 A N 0.373 123.148 122.820 -0.075 0.000 2.310 245 A HA 0.643 4.960 4.320 -0.005 0.000 0.300 245 A C -0.032 177.762 177.584 0.350 0.000 1.269 245 A CA -0.425 51.699 52.037 0.144 0.000 0.909 245 A CB 0.062 19.022 19.000 -0.067 0.000 1.144 245 A HN 1.236 nan 8.150 nan 0.000 0.540 246 F N 3.081 123.145 119.950 0.190 0.000 2.538 246 F HA 0.290 4.814 4.527 -0.005 0.000 0.371 246 F C 0.790 176.478 175.800 -0.186 0.000 1.087 246 F CA 0.055 57.982 58.000 -0.121 0.000 1.250 246 F CB 0.562 39.550 39.000 -0.019 0.000 1.110 246 F HN 0.558 nan 8.300 nan 0.000 0.570 247 R N 6.030 125.757 120.500 -1.288 0.000 2.196 247 R HA 0.131 4.468 4.340 -0.005 0.000 0.340 247 R C 0.886 176.138 176.300 -1.747 0.000 1.043 247 R CA -0.284 55.013 56.100 -1.339 0.000 0.883 247 R CB 0.764 30.453 30.300 -1.018 0.000 1.078 247 R HN 0.767 nan 8.270 nan 0.000 0.462 248 Q N 1.354 120.302 119.800 -1.420 0.000 2.488 248 Q HA -0.056 4.281 4.340 -0.005 0.000 0.211 248 Q C 1.669 176.733 176.000 -1.559 0.000 0.967 248 Q CA 0.942 55.941 55.803 -1.340 0.000 0.926 248 Q CB 0.338 28.401 28.738 -1.126 0.000 0.992 248 Q HN 0.864 nan 8.270 nan 0.000 0.506 249 G N 0.775 108.462 108.800 -1.855 0.000 2.534 249 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.217 249 G HA3 -0.080 3.877 3.960 -0.005 0.000 0.217 249 G C 1.438 175.700 174.900 -1.063 0.000 1.128 249 G CA 0.586 44.530 45.100 -1.926 0.000 0.784 249 G HN 0.381 nan 8.290 nan 0.000 0.542 250 A N 0.708 122.915 122.820 -1.023 0.000 2.024 250 A HA 0.066 4.383 4.320 -0.005 0.000 0.220 250 A C 2.001 178.928 177.584 -1.095 0.000 1.164 250 A CA 1.161 52.670 52.037 -0.879 0.000 0.643 250 A CB -0.474 18.061 19.000 -0.774 0.000 0.806 250 A HN 0.269 nan 8.150 nan 0.000 0.451 251 F N 0.721 120.280 119.950 -0.652 0.000 2.102 251 F HA -0.147 4.377 4.527 -0.005 0.000 0.298 251 F C 2.184 177.826 175.800 -0.263 0.000 1.105 251 F CA 1.222 58.979 58.000 -0.405 0.000 1.239 251 F CB -0.822 38.122 39.000 -0.093 0.000 0.991 251 F HN 0.230 nan 8.300 nan 0.000 0.474 252 D N -1.113 119.259 120.400 -0.047 0.000 2.117 252 D HA -0.248 4.389 4.640 -0.005 0.000 0.197 252 D C 2.146 178.441 176.300 -0.008 0.000 0.987 252 D CA 1.313 55.299 54.000 -0.023 0.000 0.829 252 D CB -0.716 40.051 40.800 -0.056 0.000 0.961 252 D HN 0.343 nan 8.370 nan 0.000 0.460 253 Y N 0.654 120.847 120.300 -0.178 0.000 2.165 253 Y HA -0.241 4.306 4.550 -0.005 0.000 0.286 253 Y C 2.216 178.206 175.900 0.149 0.000 1.155 253 Y CA 1.554 59.640 58.100 -0.023 0.000 1.164 253 Y CB -0.493 37.960 38.460 -0.012 0.000 0.978 253 Y HN -0.079 nan 8.280 nan 0.000 0.513 254 F N -1.473 118.559 119.950 0.136 0.000 2.075 254 F HA -0.276 4.248 4.527 -0.005 0.000 0.297 254 F C 2.326 178.077 175.800 -0.083 0.000 1.113 254 F CA 0.954 58.977 58.000 0.039 0.000 1.218 254 F CB -0.729 38.297 39.000 0.043 0.000 0.984 254 F HN -0.153 nan 8.300 nan 0.000 0.472 255 V N -0.848 119.087 119.914 0.035 0.000 2.490 255 V HA -0.286 3.831 4.120 -0.005 0.000 0.250 255 V C 2.382 178.506 176.094 0.050 0.000 1.061 255 V CA 2.013 64.294 62.300 -0.032 0.000 1.064 255 V CB -0.597 31.183 31.823 -0.072 0.000 0.670 255 V HN 0.354 nan 8.190 nan 0.000 0.461 256 S N -1.065 114.636 115.700 0.003 0.000 2.387 256 S HA -0.165 4.302 4.470 -0.005 0.000 0.226 256 S C 1.927 176.491 174.600 -0.060 0.000 1.026 256 S CA 1.199 59.384 58.200 -0.025 0.000 0.972 256 S CB -0.054 63.120 63.200 -0.042 0.000 0.814 256 S HN 0.588 nan 8.310 nan 0.000 0.477 257 Q N -0.502 119.227 119.800 -0.118 0.000 2.378 257 Q HA 0.327 4.664 4.340 -0.005 0.000 0.216 257 Q C 1.088 177.066 176.000 -0.037 0.000 0.892 257 Q CA 0.436 56.146 55.803 -0.154 0.000 0.931 257 Q CB 0.234 28.778 28.738 -0.323 0.000 1.086 257 Q HN 0.565 nan 8.270 nan 0.000 0.528 258 M N -0.666 119.013 119.600 0.131 0.000 2.412 258 M HA 0.128 4.605 4.480 -0.005 0.000 0.315 258 M C 0.967 177.425 176.300 0.264 0.000 1.092 258 M CA 0.117 55.567 55.300 0.251 0.000 0.974 258 M CB 0.777 33.610 32.600 0.387 0.000 1.437 258 M HN -0.130 nan 8.290 nan 0.000 0.524 259 T N 1.000 115.684 114.554 0.217 0.000 2.942 259 T HA 0.221 4.568 4.350 -0.005 0.000 0.265 259 T C 0.715 175.418 174.700 0.006 0.000 1.062 259 T CA 0.939 63.131 62.100 0.152 0.000 1.139 259 T CB 0.158 69.117 68.868 0.151 0.000 0.883 259 T HN 0.470 nan 8.240 nan 0.000 0.468 260 A N -0.169 122.628 122.820 -0.039 0.000 2.602 260 A HA 0.692 5.009 4.320 -0.005 0.000 0.290 260 A C 0.838 178.314 177.584 -0.179 0.000 1.114 260 A CA -0.690 51.288 52.037 -0.098 0.000 0.683 260 A CB 0.884 19.821 19.000 -0.106 0.000 1.281 260 A HN 0.045 nan 8.150 nan 0.000 0.416 261 R N -0.060 120.326 120.500 -0.190 0.000 2.083 261 R HA -0.071 4.266 4.340 -0.005 0.000 0.237 261 R C 1.260 177.247 176.300 -0.521 0.000 1.137 261 R CA 2.249 58.193 56.100 -0.262 0.000 0.951 261 R CB -0.419 29.778 30.300 -0.170 0.000 0.851 261 R HN 0.874 nan 8.270 nan 0.000 0.434 262 G N -0.972 107.512 108.800 -0.526 0.000 2.829 262 G HA2 0.355 4.312 3.960 -0.005 0.000 0.173 262 G HA3 0.355 4.312 3.960 -0.005 0.000 0.173 262 G C -0.390 174.075 174.900 -0.725 0.000 1.476 262 G CA -0.192 44.384 45.100 -0.874 0.000 1.072 262 G HN 0.420 nan 8.290 nan 0.000 0.577 263 G N -1.180 107.455 108.800 -0.275 0.000 2.491 263 G HA2 0.506 4.463 3.960 -0.005 0.000 0.242 263 G HA3 0.506 4.463 3.960 -0.005 0.000 0.242 263 G C 0.170 175.033 174.900 -0.063 0.000 1.266 263 G CA 0.575 45.650 45.100 -0.042 0.000 0.844 263 G HN 0.829 nan 8.290 nan 0.000 0.571 264 G N 0.021 108.807 108.800 -0.023 0.000 3.175 264 G HA2 0.604 4.561 3.960 -0.005 0.000 0.255 264 G HA3 0.604 4.561 3.960 -0.005 0.000 0.255 264 G C -0.690 174.216 174.900 0.011 0.000 1.352 264 G CA -0.790 44.306 45.100 -0.008 0.000 1.037 264 G HN 0.599 nan 8.290 nan 0.000 0.556 265 N N -0.761 117.949 118.700 0.017 0.000 2.469 265 N HA 0.378 5.115 4.740 -0.005 0.000 0.286 265 N C -1.310 174.208 175.510 0.012 0.000 1.275 265 N CA -0.491 52.567 53.050 0.013 0.000 0.790 265 N CB 2.327 40.819 38.487 0.009 0.000 1.446 265 N HN 0.344 nan 8.380 nan 0.000 0.501 266 D N 0.343 120.747 120.400 0.008 0.000 2.411 266 D HA 0.382 5.019 4.640 -0.005 0.000 0.251 266 D C 0.150 176.451 176.300 0.001 0.000 1.201 266 D CA -0.089 53.916 54.000 0.008 0.000 0.996 266 D CB 1.018 41.824 40.800 0.011 0.000 1.101 266 D HN 0.295 nan 8.370 nan 0.000 0.504 267 I N 2.020 122.594 120.570 0.006 0.000 2.371 267 I HA 0.164 4.331 4.170 -0.005 0.000 0.290 267 I C -1.900 174.204 176.117 -0.022 0.000 1.028 267 I CA -1.673 59.614 61.300 -0.022 0.000 1.345 267 I CB 0.800 38.790 38.000 -0.016 0.000 1.407 267 I HN 0.052 nan 8.210 nan 0.000 0.501 268 P HA 0.161 nan 4.420 nan 0.000 0.268 268 P C -0.746 176.521 177.300 -0.055 0.000 1.204 268 P CA -0.166 62.907 63.100 -0.046 0.000 0.768 268 P CB 0.484 32.150 31.700 -0.057 0.000 0.842 269 R N 2.295 122.777 120.500 -0.029 0.000 2.732 269 R HA 0.361 4.698 4.340 -0.005 0.000 0.278 269 R C 1.032 177.317 176.300 -0.026 0.000 0.976 269 R CA -0.910 55.178 56.100 -0.019 0.000 0.963 269 R CB 1.531 31.838 30.300 0.013 0.000 1.150 269 R HN 0.339 nan 8.270 nan 0.000 0.478 270 R N 0.861 121.347 120.500 -0.024 0.000 2.052 270 R HA 0.016 4.353 4.340 -0.005 0.000 0.224 270 R C -0.185 176.113 176.300 -0.002 0.000 1.149 270 R CA 1.457 57.545 56.100 -0.019 0.000 0.962 270 R CB -0.257 30.030 30.300 -0.022 0.000 0.856 270 R HN 0.687 nan 8.270 nan 0.000 0.433 271 D N -1.770 118.638 120.400 0.013 0.000 2.268 271 D HA 0.435 5.072 4.640 -0.005 0.000 0.249 271 D C 0.291 176.600 176.300 0.015 0.000 1.008 271 D CA 0.301 54.315 54.000 0.022 0.000 0.939 271 D CB 1.880 42.708 40.800 0.047 0.000 1.170 271 D HN 0.261 nan 8.370 nan 0.000 0.468 272 A N 1.841 124.665 122.820 0.007 0.000 2.015 272 A HA -0.019 4.298 4.320 -0.005 0.000 0.219 272 A C 0.753 178.325 177.584 -0.020 0.000 1.163 272 A CA 0.920 52.950 52.037 -0.012 0.000 0.646 272 A CB -0.095 18.896 19.000 -0.014 0.000 0.806 272 A HN 0.576 nan 8.150 nan 0.000 0.448 273 D N -0.554 119.857 120.400 0.018 0.000 2.280 273 D HA 0.278 4.916 4.640 -0.005 0.000 0.236 273 D C -0.140 176.217 176.300 0.094 0.000 1.082 273 D CA -0.500 53.526 54.000 0.044 0.000 0.834 273 D CB 0.886 41.739 40.800 0.089 0.000 1.100 273 D HN 0.010 nan 8.370 nan 0.000 0.486 274 D N 2.355 122.785 120.400 0.050 0.000 2.264 274 D HA -0.177 4.460 4.640 -0.005 0.000 0.208 274 D C 1.344 177.805 176.300 0.268 0.000 0.966 274 D CA 0.657 54.745 54.000 0.148 0.000 0.864 274 D CB -0.034 40.765 40.800 -0.001 0.000 0.933 274 D HN 0.574 nan 8.370 nan 0.000 0.499 275 Y N 1.543 121.920 120.300 0.129 0.000 2.181 275 Y HA -0.248 4.299 4.550 -0.005 0.000 0.288 275 Y C 2.284 178.382 175.900 0.329 0.000 1.146 275 Y CA 1.818 60.072 58.100 0.257 0.000 1.164 275 Y CB -0.293 38.309 38.460 0.237 0.000 0.982 275 Y HN -0.106 nan 8.280 nan 0.000 0.515 276 T N 0.625 115.427 114.554 0.413 0.000 2.737 276 T HA -0.165 4.182 4.350 -0.005 0.000 0.265 276 T C 1.642 176.463 174.700 0.201 0.000 1.038 276 T CA 1.378 63.643 62.100 0.276 0.000 1.144 276 T CB -0.351 68.637 68.868 0.200 0.000 0.866 276 T HN 0.370 nan 8.240 nan 0.000 0.434 277 N N 1.029 119.839 118.700 0.182 0.000 2.036 277 N HA -0.063 4.674 4.740 -0.005 0.000 0.195 277 N C 1.605 177.172 175.510 0.095 0.000 1.037 277 N CA 1.342 54.460 53.050 0.113 0.000 0.855 277 N CB -0.603 37.931 38.487 0.079 0.000 1.033 277 N HN 0.365 nan 8.380 nan 0.000 0.423 278 F N 0.445 120.465 119.950 0.116 0.000 2.325 278 F HA 0.010 4.534 4.527 -0.005 0.000 0.299 278 F C 2.122 178.074 175.800 0.253 0.000 1.090 278 F CA 0.145 58.212 58.000 0.111 0.000 1.392 278 F CB -0.214 38.702 39.000 -0.139 0.000 1.053 278 F HN -0.011 nan 8.300 nan 0.000 0.521 279 L N 0.419 121.878 121.223 0.393 0.000 2.109 279 L HA -0.085 4.252 4.340 -0.005 0.000 0.207 279 L C 2.015 178.912 176.870 0.046 0.000 1.086 279 L CA 1.800 56.715 54.840 0.125 0.000 0.760 279 L CB -0.620 41.397 42.059 -0.072 0.000 0.910 279 L HN -0.057 nan 8.230 nan 0.000 0.437 280 K N -0.883 119.565 120.400 0.080 0.000 2.288 280 K HA 0.044 4.361 4.320 -0.005 0.000 0.201 280 K C 1.917 178.545 176.600 0.046 0.000 1.048 280 K CA 0.877 57.189 56.287 0.042 0.000 0.956 280 K CB -0.102 32.424 32.500 0.043 0.000 0.746 280 K HN 0.399 nan 8.250 nan 0.000 0.461 281 A N 0.859 123.735 122.820 0.093 0.000 2.016 281 A HA 0.182 4.499 4.320 -0.005 0.000 0.217 281 A C 1.406 179.058 177.584 0.113 0.000 1.162 281 A CA 1.430 53.528 52.037 0.101 0.000 0.662 281 A CB -0.288 18.821 19.000 0.182 0.000 0.812 281 A HN 0.413 nan 8.150 nan 0.000 0.450 282 G N -0.762 108.101 108.800 0.106 0.000 3.076 282 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.256 282 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.256 282 G C 0.685 175.687 174.900 0.170 0.000 1.589 282 G CA 0.680 45.807 45.100 0.045 0.000 1.044 282 G HN 1.659 nan 8.290 nan 0.000 0.563 283 S N 1.234 117.112 115.700 0.297 0.000 2.655 283 S HA 0.722 5.189 4.470 -0.005 0.000 0.265 283 S C 1.672 176.561 174.600 0.481 0.000 1.240 283 S CA 0.651 59.111 58.200 0.434 0.000 0.986 283 S CB 1.529 64.988 63.200 0.432 0.000 0.985 283 S HN 2.151 nan 8.310 nan 0.000 0.562 284 A N 0.918 124.094 122.820 0.594 0.000 1.929 284 A HA 0.212 4.529 4.320 -0.005 0.000 0.216 284 A C 2.152 180.106 177.584 0.618 0.000 1.176 284 A CA 1.362 53.851 52.037 0.753 0.000 0.628 284 A CB -1.735 17.824 19.000 0.932 0.000 0.816 284 A HN 1.098 nan 8.150 nan 0.000 0.444 285 G N -0.819 108.350 108.800 0.615 0.000 2.422 285 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.218 285 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.218 285 G C 1.901 176.955 174.900 0.256 0.000 1.146 285 G CA 1.455 46.861 45.100 0.511 0.000 0.769 285 G HN 0.562 nan 8.290 nan 0.000 0.547 286 S N -0.393 115.456 115.700 0.248 0.000 2.383 286 S HA -0.086 4.381 4.470 -0.005 0.000 0.227 286 S C 2.049 176.672 174.600 0.037 0.000 1.026 286 S CA 1.261 59.542 58.200 0.135 0.000 0.981 286 S CB -0.393 62.902 63.200 0.159 0.000 0.818 286 S HN 0.367 nan 8.310 nan 0.000 0.472 287 F N 2.188 122.085 119.950 -0.088 0.000 2.146 287 F HA 0.065 4.589 4.527 -0.005 0.000 0.298 287 F C 2.283 177.794 175.800 -0.482 0.000 1.096 287 F CA 1.186 59.022 58.000 -0.273 0.000 1.275 287 F CB -0.743 38.096 39.000 -0.269 0.000 1.008 287 F HN 0.283 nan 8.300 nan 0.000 0.480 288 A N -0.346 122.192 122.820 -0.470 0.000 1.883 288 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 288 A C 2.187 179.498 177.584 -0.455 0.000 1.186 288 A CA 2.382 53.929 52.037 -0.817 0.000 0.624 288 A CB -1.475 16.912 19.000 -1.022 0.000 0.822 288 A HN 0.424 nan 8.150 nan 0.000 0.444 289 T N 0.004 114.423 114.554 -0.224 0.000 2.788 289 T HA -0.179 4.168 4.350 -0.005 0.000 0.268 289 T C 2.024 176.608 174.700 -0.193 0.000 1.044 289 T CA 1.772 63.792 62.100 -0.134 0.000 1.139 289 T CB -0.266 68.573 68.868 -0.049 0.000 0.867 289 T HN 0.618 nan 8.240 nan 0.000 0.454 290 Q N 0.276 119.911 119.800 -0.273 0.000 2.224 290 Q HA 0.096 4.433 4.340 -0.005 0.000 0.203 290 Q C 2.371 178.149 176.000 -0.370 0.000 0.970 290 Q CA 1.120 56.740 55.803 -0.305 0.000 0.865 290 Q CB -0.129 28.401 28.738 -0.348 0.000 0.922 290 Q HN 0.525 nan 8.270 nan 0.000 0.445 291 A N -0.352 122.169 122.820 -0.499 0.000 2.251 291 A HA 0.301 4.618 4.320 -0.005 0.000 0.209 291 A C 1.447 178.879 177.584 -0.254 0.000 1.187 291 A CA 0.736 52.502 52.037 -0.451 0.000 0.823 291 A CB -0.124 18.501 19.000 -0.625 0.000 0.846 291 A HN 0.430 nan 8.150 nan 0.000 0.486 292 G N -1.041 107.647 108.800 -0.187 0.000 2.143 292 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.249 292 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.249 292 G C 0.715 175.649 174.900 0.056 0.000 0.981 292 G CA 0.433 45.505 45.100 -0.047 0.000 0.665 292 G HN 0.434 nan 8.290 nan 0.000 0.528 293 L N 0.210 121.378 121.223 -0.092 0.000 2.456 293 L HA 0.056 4.393 4.340 -0.005 0.000 0.224 293 L C 2.117 179.148 176.870 0.268 0.000 1.148 293 L CA 1.071 55.880 54.840 -0.050 0.000 0.825 293 L CB -0.153 41.603 42.059 -0.504 0.000 0.937 293 L HN 0.094 nan 8.230 nan 0.000 0.450 294 D N -0.004 120.515 120.400 0.199 0.000 2.309 294 D HA -0.198 4.439 4.640 -0.005 0.000 0.212 294 D C 1.956 178.359 176.300 0.171 0.000 0.968 294 D CA 0.822 54.955 54.000 0.221 0.000 0.882 294 D CB 0.010 40.858 40.800 0.079 0.000 0.918 294 D HN 0.574 nan 8.370 nan 0.000 0.503 295 Q N -0.528 119.386 119.800 0.190 0.000 2.320 295 Q HA -0.031 4.306 4.340 -0.005 0.000 0.201 295 Q C -0.393 175.624 176.000 0.030 0.000 0.910 295 Q CA -0.090 55.756 55.803 0.072 0.000 0.946 295 Q CB -0.088 28.645 28.738 -0.008 0.000 1.062 295 Q HN 0.253 nan 8.270 nan 0.000 0.503 296 Y N 1.393 121.745 120.300 0.087 0.000 2.385 296 Y HA 0.271 4.818 4.550 -0.005 0.000 0.341 296 Y C -1.626 174.327 175.900 0.088 0.000 0.965 296 Y CA -2.556 55.604 58.100 0.099 0.000 1.180 296 Y CB 1.575 40.119 38.460 0.141 0.000 1.139 296 Y HN 0.057 nan 8.280 nan 0.000 0.502 297 P HA -0.286 nan 4.420 nan 0.000 0.216 297 P C 1.591 178.933 177.300 0.069 0.000 1.154 297 P CA 1.532 64.674 63.100 0.070 0.000 0.865 297 P CB 0.049 31.779 31.700 0.050 0.000 0.789 298 F N -1.124 118.811 119.950 -0.025 0.000 2.171 298 F HA -0.139 4.385 4.527 -0.005 0.000 0.300 298 F C 2.248 177.961 175.800 -0.145 0.000 1.090 298 F CA 1.210 59.139 58.000 -0.117 0.000 1.293 298 F CB -0.718 38.149 39.000 -0.222 0.000 1.013 298 F HN 0.013 nan 8.300 nan 0.000 0.486 299 W N 1.189 122.341 121.300 -0.247 0.000 2.402 299 W HA -0.191 4.466 4.660 -0.005 0.000 0.286 299 W C 1.926 178.319 176.519 -0.210 0.000 1.221 299 W CA 1.378 58.572 57.345 -0.251 0.000 1.257 299 W CB -0.350 29.084 29.460 -0.042 0.000 1.120 299 W HN 0.157 nan 8.180 nan 0.000 0.551 300 Q N 0.323 119.905 119.800 -0.363 0.000 2.061 300 Q HA -0.220 4.117 4.340 -0.005 0.000 0.204 300 Q C 2.381 178.090 176.000 -0.485 0.000 0.984 300 Q CA 2.084 57.623 55.803 -0.440 0.000 0.846 300 Q CB -0.341 28.265 28.738 -0.219 0.000 0.902 300 Q HN 0.288 nan 8.270 nan 0.000 0.421 301 R N 0.133 120.352 120.500 -0.469 0.000 2.066 301 R HA -0.089 4.248 4.340 -0.005 0.000 0.232 301 R C 2.290 178.219 176.300 -0.618 0.000 1.131 301 R CA 1.458 57.209 56.100 -0.581 0.000 0.955 301 R CB -0.384 29.536 30.300 -0.634 0.000 0.851 301 R HN 0.327 nan 8.270 nan 0.000 0.432 302 M N 0.377 119.615 119.600 -0.603 0.000 2.159 302 M HA -0.190 4.287 4.480 -0.005 0.000 0.263 302 M C 2.378 178.506 176.300 -0.288 0.000 1.063 302 M CA 1.640 56.810 55.300 -0.217 0.000 1.110 302 M CB -0.249 32.274 32.600 -0.129 0.000 1.374 302 M HN 0.216 nan 8.290 nan 0.000 0.411 303 H N 0.007 118.494 119.070 -0.970 0.000 2.389 303 H HA -0.041 4.512 4.556 -0.005 0.000 0.299 303 H C 1.585 176.655 175.328 -0.429 0.000 1.081 303 H CA 1.762 57.175 56.048 -1.058 0.000 1.345 303 H CB 0.139 29.050 29.762 -1.417 0.000 1.393 303 H HN 0.519 nan 8.280 nan 0.000 0.520 304 A N 0.311 122.874 122.820 -0.427 0.000 2.123 304 A HA -0.034 4.283 4.320 -0.005 0.000 0.214 304 A C 0.441 177.655 177.584 -0.616 0.000 1.152 304 A CA 0.337 52.070 52.037 -0.507 0.000 0.728 304 A CB -0.078 18.560 19.000 -0.603 0.000 0.814 304 A HN 0.464 nan 8.150 nan 0.000 0.464 305 H N -0.468 118.534 119.070 -0.114 0.000 2.317 305 H HA 0.192 4.745 4.556 -0.005 0.000 0.231 305 H C -2.049 173.530 175.328 0.418 0.000 1.442 305 H CA -1.462 54.630 56.048 0.073 0.000 1.336 305 H CB 0.553 30.236 29.762 -0.131 0.000 1.533 305 H HN 0.363 nan 8.280 nan 0.000 0.522 306 P HA -0.019 nan 4.420 nan 0.000 0.223 306 P C 0.736 178.274 177.300 0.397 0.000 1.151 306 P CA 0.515 63.866 63.100 0.418 0.000 0.787 306 P CB 0.710 32.546 31.700 0.226 0.000 0.788 307 A N -0.560 122.477 122.820 0.361 0.000 2.269 307 A HA 0.313 4.630 4.320 -0.005 0.000 0.319 307 A C -0.668 176.782 177.584 -0.223 0.000 1.110 307 A CA -0.581 51.585 52.037 0.215 0.000 0.847 307 A CB -0.093 19.093 19.000 0.311 0.000 1.161 307 A HN 0.004 nan 8.150 nan 0.000 0.497 308 Y N 2.288 121.936 120.300 -1.087 0.000 2.734 308 Y HA 0.179 4.726 4.550 -0.005 0.000 0.353 308 Y C 0.215 175.887 175.900 -0.381 0.000 1.244 308 Y CA -0.908 56.470 58.100 -1.204 0.000 1.950 308 Y CB -0.935 36.495 38.460 -1.718 0.000 2.028 308 Y HN 0.758 nan 8.280 nan 0.000 0.421 309 D N -0.004 120.262 120.400 -0.223 0.000 2.511 309 D HA 0.267 4.904 4.640 -0.005 0.000 0.276 309 D C 1.520 177.664 176.300 -0.260 0.000 1.220 309 D CA 0.006 53.913 54.000 -0.154 0.000 1.077 309 D CB 0.194 41.001 40.800 0.012 0.000 1.126 309 D HN 0.224 nan 8.370 nan 0.000 0.583 310 A N -0.649 122.060 122.820 -0.185 0.000 1.997 310 A HA -0.210 4.107 4.320 -0.005 0.000 0.221 310 A C 1.969 179.395 177.584 -0.264 0.000 1.172 310 A CA 1.711 53.629 52.037 -0.199 0.000 0.645 310 A CB -1.277 17.650 19.000 -0.123 0.000 0.813 310 A HN 0.562 nan 8.150 nan 0.000 0.454 311 F N -1.173 118.448 119.950 -0.548 0.000 2.102 311 F HA -0.158 4.366 4.527 -0.005 0.000 0.298 311 F C 1.926 177.324 175.800 -0.670 0.000 1.105 311 F CA 1.831 59.372 58.000 -0.765 0.000 1.239 311 F CB -0.415 37.764 39.000 -1.367 0.000 0.991 311 F HN 0.415 nan 8.300 nan 0.000 0.474 312 W N 0.235 121.337 121.300 -0.331 0.000 2.494 312 W HA -0.001 4.656 4.660 -0.005 0.000 0.286 312 W C 2.478 178.717 176.519 -0.468 0.000 1.218 312 W CA 0.557 57.699 57.345 -0.339 0.000 1.313 312 W CB -0.602 28.723 29.460 -0.225 0.000 1.105 312 W HN -0.028 nan 8.180 nan 0.000 0.561 313 Q N -0.102 119.382 119.800 -0.525 0.000 2.124 313 Q HA -0.109 4.228 4.340 -0.005 0.000 0.202 313 Q C 2.369 178.263 176.000 -0.176 0.000 0.977 313 Q CA 1.440 56.972 55.803 -0.451 0.000 0.850 313 Q CB -0.722 27.748 28.738 -0.447 0.000 0.901 313 Q HN 0.382 nan 8.270 nan 0.000 0.429 314 G N 0.123 108.804 108.800 -0.198 0.000 2.848 314 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.208 314 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.208 314 G C 0.777 175.623 174.900 -0.090 0.000 1.152 314 G CA 0.074 45.091 45.100 -0.138 0.000 0.789 314 G HN 0.282 nan 8.290 nan 0.000 0.531 315 Q N -0.429 119.337 119.800 -0.057 0.000 2.135 315 Q HA 0.379 4.716 4.340 -0.005 0.000 0.222 315 Q C 0.406 176.515 176.000 0.183 0.000 0.808 315 Q CA -0.400 55.440 55.803 0.062 0.000 1.049 315 Q CB 1.473 30.233 28.738 0.037 0.000 1.168 315 Q HN 0.275 nan 8.270 nan 0.000 0.483 316 A N 1.348 124.265 122.820 0.162 0.000 2.666 316 A HA 0.267 4.584 4.320 -0.005 0.000 0.312 316 A C 0.890 178.593 177.584 0.198 0.000 1.471 316 A CA -0.212 51.959 52.037 0.222 0.000 1.134 316 A CB -0.185 18.966 19.000 0.253 0.000 1.129 316 A HN 0.427 nan 8.150 nan 0.000 0.539 317 L N 1.022 122.379 121.223 0.223 0.000 2.275 317 L HA -0.145 4.192 4.340 -0.005 0.000 0.215 317 L C 2.089 179.069 176.870 0.183 0.000 1.119 317 L CA 1.181 56.143 54.840 0.203 0.000 0.790 317 L CB -0.479 41.723 42.059 0.239 0.000 0.919 317 L HN 0.782 nan 8.230 nan 0.000 0.443 318 D N 0.239 120.754 120.400 0.192 0.000 2.104 318 D HA -0.215 4.422 4.640 -0.005 0.000 0.194 318 D C 1.828 178.200 176.300 0.119 0.000 0.994 318 D CA 1.231 55.314 54.000 0.139 0.000 0.830 318 D CB -0.369 40.533 40.800 0.169 0.000 0.959 318 D HN 0.143 nan 8.370 nan 0.000 0.452 319 K N 0.321 120.806 120.400 0.142 0.000 2.026 319 K HA -0.033 4.284 4.320 -0.005 0.000 0.208 319 K C 2.348 179.006 176.600 0.096 0.000 1.048 319 K CA 0.445 56.802 56.287 0.117 0.000 0.929 319 K CB -0.395 32.183 32.500 0.129 0.000 0.713 319 K HN 0.293 nan 8.250 nan 0.000 0.439 320 I N 1.038 121.670 120.570 0.103 0.000 2.226 320 I HA -0.221 3.946 4.170 -0.005 0.000 0.245 320 I C 2.389 178.563 176.117 0.094 0.000 1.100 320 I CA 0.803 62.157 61.300 0.090 0.000 1.374 320 I CB -0.846 37.209 38.000 0.092 0.000 1.057 320 I HN 0.057 nan 8.210 nan 0.000 0.413 321 L N 1.464 122.755 121.223 0.113 0.000 2.141 321 L HA -0.031 4.306 4.340 -0.005 0.000 0.209 321 L C 2.555 179.487 176.870 0.104 0.000 1.094 321 L CA 1.776 56.692 54.840 0.128 0.000 0.763 321 L CB -0.773 41.395 42.059 0.181 0.000 0.908 321 L HN 0.157 nan 8.230 nan 0.000 0.437 322 A N -1.120 121.746 122.820 0.077 0.000 1.933 322 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 322 A C 2.170 179.786 177.584 0.052 0.000 1.175 322 A CA 1.714 53.782 52.037 0.051 0.000 0.628 322 A CB -0.491 18.529 19.000 0.033 0.000 0.814 322 A HN 0.630 nan 8.150 nan 0.000 0.444 323 Q N -1.037 118.797 119.800 0.057 0.000 2.224 323 Q HA -0.074 4.263 4.340 -0.005 0.000 0.203 323 Q C 1.972 178.003 176.000 0.053 0.000 0.970 323 Q CA 0.871 56.704 55.803 0.051 0.000 0.865 323 Q CB -0.048 28.721 28.738 0.051 0.000 0.922 323 Q HN 0.420 nan 8.270 nan 0.000 0.445 324 R N 0.882 121.421 120.500 0.064 0.000 2.246 324 R HA 0.066 4.403 4.340 -0.005 0.000 0.199 324 R C 0.024 176.364 176.300 0.068 0.000 0.984 324 R CA 0.227 56.367 56.100 0.067 0.000 1.015 324 R CB -0.001 30.346 30.300 0.079 0.000 0.930 324 R HN 0.158 nan 8.270 nan 0.000 0.475 325 K N 1.693 122.136 120.400 0.071 0.000 4.430 325 K HA -0.136 4.181 4.320 -0.005 0.000 0.283 325 K C -2.297 174.348 176.600 0.075 0.000 0.845 325 K CA 0.092 56.420 56.287 0.069 0.000 0.819 325 K CB -0.947 31.584 32.500 0.051 0.000 1.735 325 K HN 0.245 nan 8.250 nan 0.000 0.429 326 P HA -0.009 nan 4.420 nan 0.000 0.274 326 P C 0.586 177.930 177.300 0.072 0.000 1.231 326 P CA -0.052 63.100 63.100 0.086 0.000 0.790 326 P CB 0.918 32.683 31.700 0.109 0.000 0.951 327 T N -2.718 111.864 114.554 0.047 0.000 3.134 327 T HA 0.179 4.526 4.350 -0.005 0.000 0.260 327 T C 0.510 175.205 174.700 -0.008 0.000 1.027 327 T CA -0.251 61.866 62.100 0.029 0.000 0.913 327 T CB -0.439 68.442 68.868 0.023 0.000 1.046 327 T HN 0.073 nan 8.240 nan 0.000 0.553 328 V N 3.875 123.782 119.914 -0.012 0.000 2.488 328 V HA 0.305 4.422 4.120 -0.005 0.000 0.277 328 V C -2.201 173.844 176.094 -0.082 0.000 1.046 328 V CA -2.025 60.226 62.300 -0.081 0.000 0.986 328 V CB 0.887 32.670 31.823 -0.066 0.000 0.989 328 V HN 0.270 nan 8.190 nan 0.000 0.475 329 P HA 0.168 nan 4.420 nan 0.000 0.264 329 P C -0.554 176.802 177.300 0.093 0.000 1.193 329 P CA 0.463 63.498 63.100 -0.108 0.000 0.763 329 P CB 0.299 31.620 31.700 -0.631 0.000 0.810 330 M N 3.142 122.881 119.600 0.231 0.000 2.464 330 M HA 0.452 4.929 4.480 -0.005 0.000 0.308 330 M C -0.860 175.472 176.300 0.054 0.000 1.127 330 M CA -0.901 54.452 55.300 0.088 0.000 0.913 330 M CB 2.189 34.779 32.600 -0.016 0.000 1.689 330 M HN 0.080 nan 8.290 nan 0.000 0.445 331 L N 2.827 123.987 121.223 -0.105 0.000 2.377 331 L HA 0.541 4.878 4.340 -0.005 0.000 0.270 331 L C -2.059 174.675 176.870 -0.226 0.000 0.991 331 L CA 0.023 54.752 54.840 -0.184 0.000 0.851 331 L CB 0.825 42.761 42.059 -0.205 0.000 1.218 331 L HN 0.622 nan 8.230 nan 0.000 0.420 332 W N 4.523 125.794 121.300 -0.049 0.000 2.390 332 W HA 0.594 5.251 4.660 -0.005 0.000 0.312 332 W C 0.375 176.804 176.519 -0.151 0.000 1.123 332 W CA -0.203 57.117 57.345 -0.042 0.000 1.202 332 W CB 1.122 30.602 29.460 0.033 0.000 1.251 332 W HN 0.397 nan 8.180 nan 0.000 0.511 333 E N 3.745 124.000 120.200 0.092 0.000 2.317 333 E HA 0.404 4.751 4.350 -0.005 0.000 0.270 333 E C -1.171 175.461 176.600 0.054 0.000 0.885 333 E CA -0.674 55.707 56.400 -0.031 0.000 0.760 333 E CB 2.244 31.837 29.700 -0.179 0.000 1.227 333 E HN 0.687 nan 8.360 nan 0.000 0.434 334 Q N 1.280 121.107 119.800 0.045 0.000 2.578 334 Q HA 0.633 4.970 4.340 -0.005 0.000 0.284 334 Q C -0.903 175.161 176.000 0.108 0.000 0.960 334 Q CA -1.142 54.720 55.803 0.099 0.000 0.809 334 Q CB 0.812 29.602 28.738 0.087 0.000 1.462 334 Q HN 0.472 nan 8.270 nan 0.000 0.392 335 G N 0.823 109.720 108.800 0.162 0.000 2.420 335 G HA2 0.413 4.370 3.960 -0.005 0.000 0.284 335 G HA3 0.413 4.370 3.960 -0.005 0.000 0.284 335 G C 0.314 175.154 174.900 -0.100 0.000 1.177 335 G CA -0.881 44.288 45.100 0.114 0.000 0.841 335 G HN 0.633 nan 8.290 nan 0.000 0.527 336 L N 0.377 121.400 121.223 -0.332 0.000 2.201 336 L HA 0.010 4.347 4.340 -0.005 0.000 0.212 336 L C 1.047 177.577 176.870 -0.567 0.000 1.105 336 L CA 0.736 55.244 54.840 -0.554 0.000 0.775 336 L CB 0.027 41.528 42.059 -0.930 0.000 0.913 336 L HN 0.543 nan 8.230 nan 0.000 0.440 337 W N 0.094 121.323 121.300 -0.118 0.000 1.931 337 W HA 0.207 4.864 4.660 -0.005 0.000 0.346 337 W C -0.005 176.452 176.519 -0.104 0.000 0.775 337 W CA -0.956 56.312 57.345 -0.129 0.000 2.738 337 W CB 0.010 29.384 29.460 -0.143 0.000 1.908 337 W HN -0.061 nan 8.180 nan 0.000 0.665 338 D N 2.515 122.982 120.400 0.110 0.000 2.348 338 D HA -0.047 4.590 4.640 -0.005 0.000 0.259 338 D C 1.603 177.942 176.300 0.064 0.000 1.296 338 D CA 0.492 54.578 54.000 0.143 0.000 0.931 338 D CB 1.041 41.952 40.800 0.185 0.000 1.067 338 D HN 0.157 nan 8.370 nan 0.000 0.503 339 Q N 2.665 122.442 119.800 -0.038 0.000 2.444 339 Q HA -0.052 4.285 4.340 -0.005 0.000 0.206 339 Q C 0.202 176.203 176.000 0.002 0.000 0.948 339 Q CA 0.906 56.610 55.803 -0.165 0.000 0.946 339 Q CB 0.252 28.659 28.738 -0.552 0.000 1.027 339 Q HN 0.591 nan 8.270 nan 0.000 0.513 340 E N -0.044 120.151 120.200 -0.010 0.000 2.399 340 E HA 0.119 4.466 4.350 -0.005 0.000 0.206 340 E C -0.279 176.256 176.600 -0.108 0.000 0.812 340 E CA 0.121 56.454 56.400 -0.112 0.000 1.138 340 E CB 0.743 30.157 29.700 -0.477 0.000 1.140 340 E HN 0.241 nan 8.360 nan 0.000 0.536 341 D N 0.714 121.108 120.400 -0.009 0.000 2.656 341 D HA 0.108 4.745 4.640 -0.005 0.000 0.303 341 D C 0.266 176.674 176.300 0.180 0.000 1.199 341 D CA -0.006 54.051 54.000 0.095 0.000 0.797 341 D CB 1.154 42.047 40.800 0.154 0.000 1.170 341 D HN 0.024 nan 8.370 nan 0.000 0.509 342 M N 0.100 119.807 119.600 0.178 0.000 2.319 342 M HA 0.026 4.503 4.480 -0.005 0.000 0.265 342 M C 1.583 178.002 176.300 0.199 0.000 1.068 342 M CA 1.182 56.585 55.300 0.171 0.000 1.118 342 M CB 0.118 32.827 32.600 0.181 0.000 1.395 342 M HN 0.387 nan 8.290 nan 0.000 0.435 343 W N 0.359 121.658 121.300 -0.001 0.000 2.441 343 W HA 0.051 4.709 4.660 -0.005 0.000 0.302 343 W C 1.704 178.322 176.519 0.166 0.000 1.191 343 W CA 1.556 58.923 57.345 0.037 0.000 1.327 343 W CB -0.928 28.404 29.460 -0.214 0.000 1.128 343 W HN 0.313 nan 8.180 nan 0.000 0.522 344 G N 1.540 110.554 108.800 0.357 0.000 2.875 344 G HA2 -0.419 3.538 3.960 -0.005 0.000 0.220 344 G HA3 -0.419 3.538 3.960 -0.005 0.000 0.220 344 G C 1.665 176.669 174.900 0.173 0.000 1.293 344 G CA 2.711 47.986 45.100 0.291 0.000 0.789 344 G HN 0.385 nan 8.290 nan 0.000 0.677 345 A N 0.180 123.115 122.820 0.192 0.000 1.892 345 A HA -0.088 4.229 4.320 -0.005 0.000 0.218 345 A C 2.512 180.084 177.584 -0.021 0.000 1.188 345 A CA 1.983 54.125 52.037 0.175 0.000 0.631 345 A CB -0.496 18.649 19.000 0.242 0.000 0.822 345 A HN 0.596 nan 8.150 nan 0.000 0.447 346 I N -1.728 118.825 120.570 -0.028 0.000 2.252 346 I HA -0.238 3.929 4.170 -0.005 0.000 0.245 346 I C 2.267 178.294 176.117 -0.151 0.000 1.102 346 I CA 1.768 63.028 61.300 -0.067 0.000 1.385 346 I CB -0.124 37.800 38.000 -0.126 0.000 1.064 346 I HN 0.482 nan 8.210 nan 0.000 0.414 347 H N 0.252 119.169 119.070 -0.254 0.000 2.428 347 H HA 0.055 4.608 4.556 -0.005 0.000 0.296 347 H C 2.185 177.381 175.328 -0.220 0.000 1.062 347 H CA 1.288 57.152 56.048 -0.307 0.000 1.350 347 H CB -0.096 29.318 29.762 -0.579 0.000 1.403 347 H HN 0.431 nan 8.280 nan 0.000 0.533 348 A N 0.164 122.862 122.820 -0.204 0.000 1.897 348 A HA -0.159 4.158 4.320 -0.005 0.000 0.215 348 A C 2.082 179.290 177.584 -0.627 0.000 1.181 348 A CA 1.216 52.984 52.037 -0.449 0.000 0.620 348 A CB -1.018 17.482 19.000 -0.833 0.000 0.821 348 A HN 0.666 nan 8.150 nan 0.000 0.443 349 W N 0.670 121.415 121.300 -0.926 0.000 2.381 349 W HA -0.182 4.475 4.660 -0.005 0.000 0.301 349 W C 2.104 178.447 176.519 -0.294 0.000 1.205 349 W CA 1.977 58.900 57.345 -0.704 0.000 1.285 349 W CB -0.151 29.002 29.460 -0.510 0.000 1.133 349 W HN 0.384 nan 8.180 nan 0.000 0.521 350 Q N 0.787 120.385 119.800 -0.337 0.000 2.172 350 Q HA -0.041 4.296 4.340 -0.005 0.000 0.200 350 Q C 2.164 177.944 176.000 -0.367 0.000 0.964 350 Q CA 2.293 57.794 55.803 -0.505 0.000 0.855 350 Q CB -0.677 27.910 28.738 -0.251 0.000 0.918 350 Q HN 0.281 nan 8.270 nan 0.000 0.444 351 A N -0.136 122.541 122.820 -0.239 0.000 1.929 351 A HA -0.057 4.260 4.320 -0.005 0.000 0.216 351 A C 2.007 179.501 177.584 -0.149 0.000 1.176 351 A CA 1.085 53.040 52.037 -0.136 0.000 0.628 351 A CB -0.569 18.399 19.000 -0.054 0.000 0.816 351 A HN 0.434 nan 8.150 nan 0.000 0.444 352 L N -0.710 120.395 121.223 -0.197 0.000 2.093 352 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 352 L C 2.599 179.361 176.870 -0.180 0.000 1.085 352 L CA 1.674 56.439 54.840 -0.124 0.000 0.755 352 L CB -0.333 41.705 42.059 -0.036 0.000 0.904 352 L HN 0.436 nan 8.230 nan 0.000 0.435 353 K N 0.125 120.303 120.400 -0.370 0.000 2.057 353 K HA -0.189 4.128 4.320 -0.005 0.000 0.206 353 K C 1.556 178.019 176.600 -0.229 0.000 1.050 353 K CA 1.649 57.711 56.287 -0.376 0.000 0.935 353 K CB 0.058 32.128 32.500 -0.716 0.000 0.715 353 K HN 0.223 nan 8.250 nan 0.000 0.439 354 D N 0.219 120.490 120.400 -0.216 0.000 2.219 354 D HA -0.090 4.547 4.640 -0.005 0.000 0.205 354 D C 1.310 177.564 176.300 -0.077 0.000 0.970 354 D CA 1.007 54.929 54.000 -0.130 0.000 0.851 354 D CB 0.038 40.771 40.800 -0.112 0.000 0.943 354 D HN 0.315 nan 8.370 nan 0.000 0.488 355 A N 0.318 123.097 122.820 -0.069 0.000 2.259 355 A HA -0.037 4.280 4.320 -0.005 0.000 0.208 355 A C 0.401 177.973 177.584 -0.020 0.000 1.201 355 A CA 0.082 52.101 52.037 -0.030 0.000 0.824 355 A CB -0.087 18.905 19.000 -0.013 0.000 0.838 355 A HN 0.061 nan 8.150 nan 0.000 0.485 356 D N -0.243 120.135 120.400 -0.036 0.000 2.812 356 D HA -0.143 4.494 4.640 -0.005 0.000 0.237 356 D C -0.076 176.228 176.300 0.006 0.000 1.162 356 D CA 0.839 54.829 54.000 -0.017 0.000 0.740 356 D CB -1.104 39.693 40.800 -0.006 0.000 1.000 356 D HN 0.329 nan 8.370 nan 0.000 0.416 357 V N 2.328 122.247 119.914 0.008 0.000 2.655 357 V HA -0.020 4.098 4.120 -0.005 0.000 0.300 357 V C 0.791 176.918 176.094 0.054 0.000 1.044 357 V CA 0.331 62.656 62.300 0.041 0.000 1.095 357 V CB 1.070 32.932 31.823 0.065 0.000 0.952 357 V HN 0.121 nan 8.190 nan 0.000 0.485 358 K N 6.268 126.702 120.400 0.057 0.000 2.765 358 K HA 0.633 4.950 4.320 -0.005 0.000 0.246 358 K C -0.277 176.364 176.600 0.068 0.000 1.254 358 K CA 0.314 56.636 56.287 0.059 0.000 1.219 358 K CB 0.320 32.849 32.500 0.048 0.000 1.747 358 K HN 0.826 nan 8.250 nan 0.000 0.372 359 A N 1.323 124.197 122.820 0.089 0.000 2.590 359 A HA 0.472 4.789 4.320 -0.005 0.000 0.294 359 A C -2.980 174.695 177.584 0.151 0.000 1.046 359 A CA -1.243 50.852 52.037 0.096 0.000 0.684 359 A CB 0.898 19.940 19.000 0.070 0.000 1.279 359 A HN 0.076 nan 8.150 nan 0.000 0.415 360 P HA 0.259 nan 4.420 nan 0.000 0.262 360 P C -0.737 176.739 177.300 0.294 0.000 1.182 360 P CA 0.617 63.882 63.100 0.275 0.000 0.761 360 P CB 0.243 32.188 31.700 0.407 0.000 0.795 361 N N 1.576 120.467 118.700 0.317 0.000 2.621 361 N HA 0.251 4.988 4.740 -0.005 0.000 0.271 361 N C -1.559 174.280 175.510 0.548 0.000 1.181 361 N CA -0.292 53.022 53.050 0.440 0.000 0.805 361 N CB 0.780 39.484 38.487 0.361 0.000 1.351 361 N HN 0.063 nan 8.380 nan 0.000 0.539 362 T N 2.311 117.093 114.554 0.379 0.000 2.856 362 T HA 0.490 4.837 4.350 -0.005 0.000 0.283 362 T C -0.946 173.714 174.700 -0.067 0.000 1.008 362 T CA -0.442 61.764 62.100 0.178 0.000 0.997 362 T CB 1.244 70.090 68.868 -0.035 0.000 0.992 362 T HN 0.362 nan 8.240 nan 0.000 0.454 363 L N 3.953 124.860 121.223 -0.527 0.000 2.309 363 L HA 0.793 5.130 4.340 -0.005 0.000 0.282 363 L C -1.200 175.356 176.870 -0.523 0.000 1.036 363 L CA -0.384 53.993 54.840 -0.772 0.000 0.806 363 L CB 1.253 42.320 42.059 -1.653 0.000 1.220 363 L HN 0.429 nan 8.230 nan 0.000 0.429 364 V N 6.304 125.989 119.914 -0.380 0.000 2.531 364 V HA 0.557 4.674 4.120 -0.005 0.000 0.301 364 V C -0.305 175.603 176.094 -0.309 0.000 1.034 364 V CA -0.450 61.642 62.300 -0.347 0.000 0.865 364 V CB 1.745 33.349 31.823 -0.365 0.000 0.995 364 V HN 0.785 nan 8.190 nan 0.000 0.424 365 M N 3.999 123.399 119.600 -0.333 0.000 2.124 365 M HA 0.571 5.048 4.480 -0.005 0.000 0.280 365 M C 0.180 176.110 176.300 -0.617 0.000 0.954 365 M CA -0.197 54.864 55.300 -0.398 0.000 0.958 365 M CB 2.096 34.445 32.600 -0.419 0.000 1.611 365 M HN 0.776 nan 8.290 nan 0.000 0.449 366 G N 2.371 110.458 108.800 -1.188 0.000 2.601 366 G HA2 0.751 4.708 3.960 -0.005 0.000 0.317 366 G HA3 0.751 4.708 3.960 -0.005 0.000 0.317 366 G C -2.798 171.077 174.900 -1.709 0.000 1.246 366 G CA -1.331 42.504 45.100 -2.108 0.000 1.012 366 G HN 0.404 nan 8.290 nan 0.000 0.494 367 P HA 0.205 nan 4.420 nan 0.000 0.219 367 P C -1.076 175.827 177.300 -0.661 0.000 1.832 367 P CA -0.111 62.295 63.100 -1.156 0.000 1.014 367 P CB -0.097 30.407 31.700 -1.992 0.000 1.939 368 W N 2.186 123.442 121.300 -0.074 0.000 2.975 368 W HA 0.416 5.073 4.660 -0.005 0.000 0.342 368 W C 0.535 177.123 176.519 0.115 0.000 1.168 368 W CA -0.781 56.580 57.345 0.027 0.000 1.141 368 W CB 0.915 30.361 29.460 -0.023 0.000 1.445 368 W HN 0.054 nan 8.180 nan 0.000 0.560 369 R N -0.266 120.446 120.500 0.353 0.000 2.541 369 R HA 0.368 4.705 4.340 -0.005 0.000 0.254 369 R C -0.164 176.283 176.300 0.244 0.000 1.130 369 R CA -0.739 55.497 56.100 0.227 0.000 1.152 369 R CB -0.374 29.996 30.300 0.116 0.000 1.222 369 R HN 0.367 nan 8.270 nan 0.000 0.579 370 H N 0.158 119.296 119.070 0.114 0.000 3.157 370 H HA 0.036 4.590 4.556 -0.005 0.000 0.299 370 H C -0.284 175.142 175.328 0.163 0.000 0.961 370 H CA 1.627 57.757 56.048 0.137 0.000 1.428 370 H CB 0.043 29.884 29.762 0.132 0.000 1.459 370 H HN 0.710 nan 8.280 nan 0.000 0.566 371 S N 1.735 117.257 115.700 -0.298 0.000 3.261 371 S HA -0.237 4.230 4.470 -0.005 0.000 0.287 371 S C 1.848 176.460 174.600 0.021 0.000 1.281 371 S CA 0.841 58.929 58.200 -0.187 0.000 1.053 371 S CB -1.711 61.397 63.200 -0.153 0.000 1.251 371 S HN 1.021 nan 8.310 nan 0.000 0.659 372 G N 0.600 109.426 108.800 0.043 0.000 2.448 372 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.219 372 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.219 372 G C 1.245 175.927 174.900 -0.363 0.000 1.127 372 G CA 0.963 46.088 45.100 0.040 0.000 0.766 372 G HN 0.691 nan 8.290 nan 0.000 0.552 373 V N 1.207 120.711 119.914 -0.683 0.000 2.568 373 V HA -0.131 3.986 4.120 -0.005 0.000 0.253 373 V C 1.820 177.617 176.094 -0.496 0.000 1.072 373 V CA 1.933 63.620 62.300 -1.022 0.000 1.084 373 V CB -0.320 30.980 31.823 -0.872 0.000 0.676 373 V HN 0.344 nan 8.190 nan 0.000 0.469 374 N N -1.456 117.003 118.700 -0.402 0.000 2.322 374 N HA 0.126 4.863 4.740 -0.005 0.000 0.194 374 N C -0.074 174.993 175.510 -0.739 0.000 1.126 374 N CA 0.325 53.067 53.050 -0.514 0.000 0.845 374 N CB 0.240 38.377 38.487 -0.583 0.000 0.976 374 N HN 0.636 nan 8.380 nan 0.000 0.475 375 Y N -0.623 119.614 120.300 -0.105 0.000 3.323 375 Y HA 0.312 4.859 4.550 -0.004 0.000 0.285 375 Y C 0.538 176.416 175.900 -0.037 0.000 1.897 375 Y CA -1.196 56.874 58.100 -0.052 0.000 0.959 375 Y CB 0.192 38.632 38.460 -0.033 0.000 1.453 375 Y HN -0.241 nan 8.280 nan 0.000 0.602 376 N N 0.447 119.264 118.700 0.196 0.000 2.426 376 N HA 0.232 4.969 4.740 -0.005 0.000 0.275 376 N C -0.290 175.324 175.510 0.174 0.000 1.019 376 N CA 0.054 53.188 53.050 0.141 0.000 0.941 376 N CB 1.517 40.070 38.487 0.111 0.000 1.123 376 N HN 0.860 nan 8.380 nan 0.000 0.486 377 G N 1.691 110.625 108.800 0.225 0.000 3.959 377 G HA2 0.078 4.035 3.960 -0.005 0.000 0.298 377 G HA3 0.078 4.035 3.960 -0.005 0.000 0.298 377 G C 0.595 175.729 174.900 0.390 0.000 1.211 377 G CA -0.301 45.026 45.100 0.378 0.000 1.001 377 G HN 0.544 nan 8.290 nan 0.000 0.561 378 S N -0.081 115.789 115.700 0.283 0.000 2.470 378 S HA 0.100 4.567 4.470 -0.005 0.000 0.225 378 S C 1.346 176.049 174.600 0.172 0.000 1.006 378 S CA 0.905 59.243 58.200 0.230 0.000 0.934 378 S CB 0.258 63.532 63.200 0.123 0.000 0.778 378 S HN 0.715 nan 8.310 nan 0.000 0.517 379 T N -0.773 113.877 114.554 0.161 0.000 2.843 379 T HA 0.706 5.053 4.350 -0.005 0.000 0.302 379 T C -1.673 173.076 174.700 0.081 0.000 1.232 379 T CA -0.814 61.237 62.100 -0.082 0.000 1.009 379 T CB 1.866 70.673 68.868 -0.102 0.000 1.254 379 T HN -0.044 nan 8.240 nan 0.000 0.504 380 L N 1.406 122.567 121.223 -0.102 0.000 2.596 380 L HA 0.636 4.973 4.340 -0.005 0.000 0.265 380 L C 0.648 177.407 176.870 -0.186 0.000 0.962 380 L CA 1.454 56.278 54.840 -0.026 0.000 0.891 380 L CB 0.927 43.066 42.059 0.134 0.000 1.248 380 L HN 1.584 nan 8.230 nan 0.000 0.410 381 G N 5.631 114.352 108.800 -0.132 0.000 2.622 381 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.307 381 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.307 381 G C -1.655 173.148 174.900 -0.162 0.000 1.226 381 G CA 0.296 45.317 45.100 -0.132 0.000 0.997 381 G HN 0.611 nan 8.290 nan 0.000 0.551 382 P HA 0.274 nan 4.420 nan 0.000 0.251 382 P C 0.882 177.986 177.300 -0.326 0.000 1.223 382 P CA 0.220 63.188 63.100 -0.220 0.000 0.796 382 P CB 0.051 31.630 31.700 -0.202 0.000 1.068 383 L N 0.512 121.483 121.223 -0.421 0.000 2.417 383 L HA 0.239 4.577 4.340 -0.005 0.000 0.268 383 L C 0.619 177.043 176.870 -0.743 0.000 1.158 383 L CA 0.036 54.532 54.840 -0.574 0.000 0.819 383 L CB 0.268 41.933 42.059 -0.655 0.000 1.112 383 L HN -0.109 nan 8.230 nan 0.000 0.458 384 E N 1.704 121.468 120.200 -0.727 0.000 2.234 384 E HA 0.510 4.857 4.350 -0.005 0.000 0.266 384 E C -1.393 174.866 176.600 -0.567 0.000 0.877 384 E CA -0.526 55.520 56.400 -0.589 0.000 0.758 384 E CB 2.023 31.562 29.700 -0.269 0.000 1.170 384 E HN 0.201 nan 8.360 nan 0.000 0.415 385 F N 0.422 120.362 119.950 -0.016 0.000 2.585 385 F HA 0.300 4.824 4.527 -0.005 0.000 0.350 385 F C 0.879 176.709 175.800 0.049 0.000 1.074 385 F CA -1.106 56.895 58.000 0.001 0.000 1.032 385 F CB 0.724 39.623 39.000 -0.169 0.000 1.330 385 F HN 0.197 nan 8.300 nan 0.000 0.495 386 E N 1.718 122.117 120.200 0.332 0.000 1.802 386 E HA 0.400 4.747 4.350 -0.005 0.000 0.265 386 E C 0.553 177.289 176.600 0.226 0.000 1.168 386 E CA 0.174 56.716 56.400 0.236 0.000 1.033 386 E CB -0.073 29.764 29.700 0.228 0.000 1.095 386 E HN 0.778 nan 8.360 nan 0.000 0.436 387 G N 3.183 112.095 108.800 0.186 0.000 2.725 387 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.220 387 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.220 387 G C -0.363 174.666 174.900 0.216 0.000 1.357 387 G CA -0.487 44.722 45.100 0.181 0.000 0.866 387 G HN 0.488 nan 8.290 nan 0.000 0.548 388 D N 0.924 121.455 120.400 0.218 0.000 2.498 388 D HA 0.349 4.986 4.640 -0.005 0.000 0.229 388 D C 2.196 178.698 176.300 0.337 0.000 1.188 388 D CA 0.861 55.009 54.000 0.248 0.000 1.028 388 D CB -0.132 40.788 40.800 0.201 0.000 1.087 388 D HN 0.767 nan 8.370 nan 0.000 0.510 389 T N 0.504 115.282 114.554 0.373 0.000 2.803 389 T HA -0.196 4.151 4.350 -0.005 0.000 0.269 389 T C 1.818 176.965 174.700 0.746 0.000 1.052 389 T CA 1.085 63.513 62.100 0.548 0.000 1.136 389 T CB -0.099 68.873 68.868 0.174 0.000 0.864 389 T HN 0.252 nan 8.240 nan 0.000 0.467 390 A N 1.209 124.349 122.820 0.534 0.000 1.897 390 A HA -0.035 4.282 4.320 -0.005 0.000 0.215 390 A C 2.213 179.917 177.584 0.200 0.000 1.181 390 A CA 1.801 53.936 52.037 0.163 0.000 0.620 390 A CB -1.131 17.742 19.000 -0.213 0.000 0.821 390 A HN 0.717 nan 8.150 nan 0.000 0.443 391 H N -0.203 118.938 119.070 0.119 0.000 2.389 391 H HA -0.068 4.485 4.556 -0.005 0.000 0.299 391 H C 2.102 177.470 175.328 0.067 0.000 1.081 391 H CA 2.076 58.157 56.048 0.055 0.000 1.345 391 H CB -0.181 29.608 29.762 0.044 0.000 1.393 391 H HN 0.577 nan 8.280 nan 0.000 0.520 392 Q N -0.972 118.908 119.800 0.132 0.000 2.061 392 Q HA -0.243 4.094 4.340 -0.005 0.000 0.204 392 Q C 2.005 177.971 176.000 -0.057 0.000 0.984 392 Q CA 1.953 57.792 55.803 0.060 0.000 0.846 392 Q CB -0.373 28.534 28.738 0.282 0.000 0.902 392 Q HN 0.670 nan 8.270 nan 0.000 0.421 393 Y N 1.100 121.359 120.300 -0.069 0.000 2.145 393 Y HA -0.200 4.347 4.550 -0.004 0.000 0.286 393 Y C 2.165 177.987 175.900 -0.129 0.000 1.145 393 Y CA 1.435 59.428 58.100 -0.177 0.000 1.148 393 Y CB 0.051 38.516 38.460 0.008 0.000 0.981 393 Y HN -0.092 nan 8.280 nan 0.000 0.507 394 R N 0.011 120.325 120.500 -0.311 0.000 2.105 394 R HA -0.187 4.150 4.340 -0.005 0.000 0.239 394 R C 2.510 178.502 176.300 -0.513 0.000 1.135 394 R CA 1.805 57.654 56.100 -0.419 0.000 0.967 394 R CB -0.357 29.803 30.300 -0.233 0.000 0.861 394 R HN 0.384 nan 8.270 nan 0.000 0.442 395 R N 0.390 120.595 120.500 -0.492 0.000 2.100 395 R HA -0.066 4.271 4.340 -0.005 0.000 0.220 395 R C 0.696 176.809 176.300 -0.313 0.000 1.091 395 R CA 1.303 57.132 56.100 -0.451 0.000 0.986 395 R CB 0.307 30.292 30.300 -0.525 0.000 0.888 395 R HN 0.102 nan 8.270 nan 0.000 0.444 396 D N -0.674 119.563 120.400 -0.272 0.000 2.366 396 D HA 0.032 4.669 4.640 -0.005 0.000 0.205 396 D C 1.351 177.564 176.300 -0.146 0.000 1.022 396 D CA 0.493 54.386 54.000 -0.178 0.000 0.868 396 D CB 0.967 41.682 40.800 -0.142 0.000 0.953 396 D HN 0.089 nan 8.370 nan 0.000 0.514 397 V N -0.043 119.734 119.914 -0.228 0.000 3.278 397 V HA 0.008 4.125 4.120 -0.005 0.000 0.215 397 V C 1.697 177.727 176.094 -0.106 0.000 1.287 397 V CA -0.168 62.038 62.300 -0.157 0.000 1.302 397 V CB -0.073 31.642 31.823 -0.180 0.000 1.228 397 V HN -0.044 nan 8.190 nan 0.000 0.523 398 F N 2.483 122.047 119.950 -0.644 0.000 2.025 398 F HA -0.215 4.309 4.527 -0.005 0.000 0.297 398 F C 2.613 178.293 175.800 -0.200 0.000 1.132 398 F CA 2.709 60.406 58.000 -0.506 0.000 1.191 398 F CB -0.646 37.826 39.000 -0.879 0.000 0.963 398 F HN 0.111 nan 8.300 nan 0.000 0.481 399 R N 0.722 121.026 120.500 -0.327 0.000 2.080 399 R HA -0.135 4.202 4.340 -0.005 0.000 0.236 399 R C -0.800 175.475 176.300 -0.040 0.000 1.137 399 R CA 2.164 58.006 56.100 -0.429 0.000 0.943 399 R CB -1.914 27.997 30.300 -0.648 0.000 0.846 399 R HN 0.201 nan 8.270 nan 0.000 0.431 400 P HA -0.108 nan 4.420 nan 0.000 0.216 400 P C 1.043 178.445 177.300 0.170 0.000 1.150 400 P CA 1.188 64.321 63.100 0.055 0.000 0.837 400 P CB -0.227 31.486 31.700 0.022 0.000 0.786 401 F N -1.191 118.845 119.950 0.144 0.000 2.102 401 F HA -0.198 4.327 4.527 -0.004 0.000 0.298 401 F C 1.979 178.028 175.800 0.415 0.000 1.105 401 F CA 1.346 59.505 58.000 0.265 0.000 1.239 401 F CB -0.498 38.705 39.000 0.339 0.000 0.991 401 F HN -0.233 nan 8.300 nan 0.000 0.474 402 F N 1.205 121.320 119.950 0.276 0.000 2.134 402 F HA -0.189 4.335 4.527 -0.005 0.000 0.299 402 F C 2.286 178.186 175.800 0.167 0.000 1.097 402 F CA 1.682 59.830 58.000 0.245 0.000 1.264 402 F CB -1.055 38.180 39.000 0.390 0.000 1.001 402 F HN -0.030 nan 8.300 nan 0.000 0.479 403 D N -0.155 120.423 120.400 0.297 0.000 2.149 403 D HA -0.204 4.433 4.640 -0.005 0.000 0.198 403 D C 2.194 178.456 176.300 -0.064 0.000 0.990 403 D CA 1.218 55.303 54.000 0.142 0.000 0.839 403 D CB -0.422 40.439 40.800 0.101 0.000 0.948 403 D HN 0.403 nan 8.370 nan 0.000 0.460 404 E N -0.588 119.492 120.200 -0.200 0.000 2.070 404 E HA -0.226 4.121 4.350 -0.005 0.000 0.197 404 E C 1.215 177.449 176.600 -0.610 0.000 1.004 404 E CA 1.175 57.279 56.400 -0.494 0.000 0.805 404 E CB -0.076 29.142 29.700 -0.804 0.000 0.744 404 E HN 0.446 nan 8.360 nan 0.000 0.451 405 Y N -0.975 119.195 120.300 -0.217 0.000 2.462 405 Y HA 0.208 4.756 4.550 -0.004 0.000 0.261 405 Y C 1.556 177.346 175.900 -0.184 0.000 1.146 405 Y CA -0.073 57.891 58.100 -0.227 0.000 1.283 405 Y CB 0.610 38.865 38.460 -0.341 0.000 1.090 405 Y HN 0.014 nan 8.280 nan 0.000 0.526 406 L N -0.777 120.422 121.223 -0.040 0.000 2.672 406 L HA 0.213 4.550 4.340 -0.005 0.000 0.236 406 L C 0.061 176.866 176.870 -0.109 0.000 1.092 406 L CA 0.378 55.182 54.840 -0.061 0.000 0.887 406 L CB 0.497 42.556 42.059 0.001 0.000 1.168 406 L HN -0.166 nan 8.230 nan 0.000 0.502 407 K N 1.276 121.619 120.400 -0.096 0.000 2.579 407 K HA 0.335 4.652 4.320 -0.005 0.000 0.225 407 K C -2.512 174.030 176.600 -0.098 0.000 0.992 407 K CA -1.792 54.430 56.287 -0.108 0.000 1.018 407 K CB 1.469 33.913 32.500 -0.093 0.000 1.249 407 K HN -0.246 nan 8.250 nan 0.000 0.489 408 P HA -0.100 nan 4.420 nan 0.000 0.261 408 P C 0.797 178.052 177.300 -0.075 0.000 1.173 408 P CA 1.166 64.216 63.100 -0.082 0.000 0.760 408 P CB 0.646 32.304 31.700 -0.069 0.000 0.783 409 G N 1.529 110.284 108.800 -0.075 0.000 2.213 409 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.236 409 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.236 409 G C 0.417 175.276 174.900 -0.068 0.000 0.991 409 G CA -0.089 44.973 45.100 -0.063 0.000 0.629 409 G HN 0.577 nan 8.290 nan 0.000 0.517 410 S N 0.985 116.634 115.700 -0.085 0.000 2.576 410 S HA 0.605 5.072 4.470 -0.005 0.000 0.276 410 S C 0.948 175.489 174.600 -0.097 0.000 1.339 410 S CA 0.217 58.366 58.200 -0.084 0.000 1.039 410 S CB 1.329 64.475 63.200 -0.091 0.000 0.902 410 S HN 1.613 nan 8.310 nan 0.000 0.516 411 A N 2.857 125.632 122.820 -0.075 0.000 2.531 411 A HA 0.340 4.657 4.320 -0.005 0.000 0.236 411 A C 0.620 178.138 177.584 -0.111 0.000 1.062 411 A CA -0.166 51.829 52.037 -0.069 0.000 0.760 411 A CB -0.022 18.953 19.000 -0.042 0.000 0.995 411 A HN 0.678 nan 8.150 nan 0.000 0.501 412 S N -0.309 115.321 115.700 -0.117 0.000 2.584 412 S HA 0.470 4.937 4.470 -0.005 0.000 0.273 412 S C 0.154 174.633 174.600 -0.202 0.000 1.311 412 S CA -0.082 57.990 58.200 -0.213 0.000 1.034 412 S CB 1.045 64.114 63.200 -0.218 0.000 0.939 412 S HN 1.398 nan 8.310 nan 0.000 0.513 413 V N 1.113 120.876 119.914 -0.252 0.000 2.604 413 V HA 0.578 4.695 4.120 -0.005 0.000 0.305 413 V C -0.919 175.047 176.094 -0.214 0.000 1.043 413 V CA -0.687 61.550 62.300 -0.105 0.000 0.888 413 V CB 1.574 33.449 31.823 0.085 0.000 0.995 413 V HN 0.902 nan 8.190 nan 0.000 0.429 414 H N 5.321 124.473 119.070 0.136 0.000 2.632 414 H HA 0.486 5.038 4.556 -0.006 0.000 0.258 414 H C -0.553 174.871 175.328 0.161 0.000 1.278 414 H CA -0.301 55.837 56.048 0.149 0.000 1.352 414 H CB 1.375 31.200 29.762 0.104 0.000 1.418 414 H HN 0.593 nan 8.280 nan 0.000 0.513 415 L N 4.550 125.926 121.223 0.255 0.000 2.395 415 L HA 0.255 4.592 4.340 -0.005 0.000 0.269 415 L C -1.480 175.514 176.870 0.207 0.000 1.133 415 L CA -1.631 53.331 54.840 0.203 0.000 0.812 415 L CB 0.584 42.703 42.059 0.100 0.000 1.125 415 L HN 0.336 nan 8.230 nan 0.000 0.452 416 P HA 0.167 nan 4.420 nan 0.000 0.282 416 P C -0.220 177.199 177.300 0.198 0.000 1.287 416 P CA -0.491 62.731 63.100 0.204 0.000 0.792 416 P CB 0.967 32.796 31.700 0.215 0.000 1.163 417 D N -0.754 119.804 120.400 0.264 0.000 2.123 417 D HA 0.005 4.642 4.640 -0.005 0.000 0.196 417 D C 0.540 176.987 176.300 0.245 0.000 0.992 417 D CA 1.599 55.831 54.000 0.387 0.000 0.833 417 D CB -0.199 40.906 40.800 0.509 0.000 0.954 417 D HN 0.535 nan 8.370 nan 0.000 0.455 418 A N -0.605 122.258 122.820 0.072 0.000 2.547 418 A HA 0.620 4.937 4.320 -0.005 0.000 0.297 418 A C -1.250 176.154 177.584 -0.300 0.000 1.056 418 A CA -0.607 51.273 52.037 -0.262 0.000 0.688 418 A CB 1.230 19.899 19.000 -0.551 0.000 1.282 418 A HN 0.027 nan 8.150 nan 0.000 0.400 419 I N 2.876 123.194 120.570 -0.419 0.000 2.390 419 I HA 0.431 4.598 4.170 -0.005 0.000 0.283 419 I C -0.979 174.950 176.117 -0.313 0.000 1.016 419 I CA -0.099 60.901 61.300 -0.500 0.000 1.151 419 I CB 1.049 38.664 38.000 -0.642 0.000 1.293 419 I HN 0.465 nan 8.210 nan 0.000 0.458 420 I N 5.894 126.298 120.570 -0.276 0.000 2.466 420 I HA 0.265 4.432 4.170 -0.005 0.000 0.289 420 I C -0.659 175.300 176.117 -0.262 0.000 1.026 420 I CA -0.936 60.206 61.300 -0.264 0.000 1.078 420 I CB 1.984 39.735 38.000 -0.416 0.000 1.249 420 I HN 0.400 nan 8.210 nan 0.000 0.429 421 Y N 6.307 126.202 120.300 -0.674 0.000 2.497 421 Y HA 0.078 4.625 4.550 -0.005 0.000 0.334 421 Y C 0.515 176.057 175.900 -0.597 0.000 1.199 421 Y CA 0.365 57.860 58.100 -1.008 0.000 1.425 421 Y CB 0.549 38.073 38.460 -1.560 0.000 1.291 421 Y HN 0.516 nan 8.280 nan 0.000 0.562 422 N N 3.689 121.848 118.700 -0.901 0.000 2.462 422 N HA 0.025 4.762 4.740 -0.005 0.000 0.242 422 N C 0.318 175.534 175.510 -0.489 0.000 1.010 422 N CA 0.259 52.983 53.050 -0.544 0.000 0.939 422 N CB 1.096 39.319 38.487 -0.441 0.000 1.127 422 N HN 0.873 nan 8.380 nan 0.000 0.509 423 T N -0.146 114.319 114.554 -0.147 0.000 3.163 423 T HA 0.068 4.415 4.350 -0.005 0.000 0.260 423 T C 1.368 176.096 174.700 0.047 0.000 1.156 423 T CA 0.549 62.737 62.100 0.146 0.000 1.072 423 T CB 0.189 69.234 68.868 0.295 0.000 0.937 423 T HN 0.445 nan 8.240 nan 0.000 0.528 424 G N 0.953 109.575 108.800 -0.296 0.000 2.742 424 G HA2 0.092 4.049 3.960 -0.005 0.000 0.204 424 G HA3 0.092 4.049 3.960 -0.005 0.000 0.204 424 G C 1.087 175.824 174.900 -0.271 0.000 1.126 424 G CA -0.027 44.797 45.100 -0.459 0.000 0.829 424 G HN 0.371 nan 8.290 nan 0.000 0.574 425 D N 0.598 120.835 120.400 -0.272 0.000 2.317 425 D HA 0.073 4.710 4.640 -0.005 0.000 0.211 425 D C 0.524 176.695 176.300 -0.215 0.000 0.966 425 D CA 0.335 54.206 54.000 -0.214 0.000 0.876 425 D CB 0.138 40.814 40.800 -0.206 0.000 0.927 425 D HN 0.095 nan 8.370 nan 0.000 0.519 426 Q N -0.414 119.203 119.800 -0.304 0.000 2.459 426 Q HA -0.214 4.123 4.340 -0.005 0.000 0.314 426 Q C -0.484 175.284 176.000 -0.387 0.000 1.432 426 Q CA 0.841 56.483 55.803 -0.269 0.000 0.823 426 Q CB -2.030 26.722 28.738 0.024 0.000 1.124 426 Q HN 0.585 nan 8.270 nan 0.000 0.392 427 K N -2.571 117.337 120.400 -0.821 0.000 2.607 427 K HA 0.605 4.922 4.320 -0.005 0.000 0.287 427 K C -1.316 174.864 176.600 -0.700 0.000 0.996 427 K CA -1.011 54.959 56.287 -0.528 0.000 0.876 427 K CB 0.720 33.093 32.500 -0.212 0.000 1.496 427 K HN -0.021 nan 8.250 nan 0.000 0.415 428 W N 1.681 122.848 121.300 -0.222 0.000 2.287 428 W HA 0.290 4.947 4.660 -0.004 0.000 0.313 428 W C -0.523 175.886 176.519 -0.183 0.000 1.267 428 W CA 0.267 57.506 57.345 -0.177 0.000 1.201 428 W CB 0.984 30.448 29.460 0.006 0.000 1.196 428 W HN 0.384 nan 8.180 nan 0.000 0.536 429 D N 2.372 122.710 120.400 -0.103 0.000 2.217 429 D HA 0.180 4.817 4.640 -0.005 0.000 0.243 429 D C -1.238 174.794 176.300 -0.446 0.000 1.054 429 D CA -0.615 53.181 54.000 -0.340 0.000 0.838 429 D CB 1.072 41.444 40.800 -0.714 0.000 1.162 429 D HN 0.243 nan 8.370 nan 0.000 0.472 430 Y N 1.596 121.650 120.300 -0.409 0.000 2.434 430 Y HA 0.239 4.786 4.550 -0.005 0.000 0.341 430 Y C -0.274 175.461 175.900 -0.276 0.000 0.965 430 Y CA -0.760 57.180 58.100 -0.268 0.000 1.205 430 Y CB 0.666 39.057 38.460 -0.116 0.000 1.121 430 Y HN 0.274 nan 8.280 nan 0.000 0.507 431 Y N 3.495 123.837 120.300 0.070 0.000 2.434 431 Y HA 0.258 4.805 4.550 -0.005 0.000 0.341 431 Y C 1.485 177.488 175.900 0.172 0.000 0.965 431 Y CA -0.737 57.441 58.100 0.129 0.000 1.205 431 Y CB 0.955 39.511 38.460 0.159 0.000 1.121 431 Y HN 0.627 nan 8.280 nan 0.000 0.507 432 R N 1.245 121.934 120.500 0.315 0.000 2.096 432 R HA -0.109 4.228 4.340 -0.005 0.000 0.240 432 R C -0.168 176.291 176.300 0.264 0.000 1.139 432 R CA 1.388 57.636 56.100 0.246 0.000 0.952 432 R CB 0.090 30.504 30.300 0.189 0.000 0.854 432 R HN 0.471 nan 8.270 nan 0.000 0.436 433 S N -1.191 114.677 115.700 0.281 0.000 2.519 433 S HA 0.396 4.863 4.470 -0.005 0.000 0.309 433 S C -1.858 172.940 174.600 0.329 0.000 1.100 433 S CA -0.607 57.746 58.200 0.254 0.000 1.059 433 S CB 1.750 65.038 63.200 0.147 0.000 1.008 433 S HN 0.373 nan 8.310 nan 0.000 0.478 434 W N 4.973 126.359 121.300 0.143 0.000 3.425 434 W HA 0.526 5.183 4.660 -0.005 0.000 0.318 434 W C -3.003 173.619 176.519 0.172 0.000 1.201 434 W CA -1.543 55.850 57.345 0.080 0.000 1.212 434 W CB 1.127 30.635 29.460 0.080 0.000 1.355 434 W HN 0.405 nan 8.180 nan 0.000 0.515 435 P HA 0.218 nan 4.420 nan 0.000 0.276 435 P C 0.311 177.278 177.300 -0.555 0.000 1.261 435 P CA -0.066 62.195 63.100 -1.398 0.000 0.800 435 P CB 1.457 32.307 31.700 -1.417 0.000 1.066 436 S N -1.050 114.378 115.700 -0.454 0.000 2.503 436 S HA 0.163 4.630 4.470 -0.005 0.000 0.217 436 S C 0.609 175.091 174.600 -0.196 0.000 0.999 436 S CA 0.118 58.185 58.200 -0.221 0.000 0.914 436 S CB -0.680 62.435 63.200 -0.142 0.000 0.782 436 S HN 0.388 nan 8.310 nan 0.000 0.520 437 V N -0.116 119.647 119.914 -0.253 0.000 2.735 437 V HA 0.919 5.036 4.120 -0.005 0.000 0.310 437 V C -0.252 175.716 176.094 -0.209 0.000 1.061 437 V CA -0.843 61.347 62.300 -0.183 0.000 0.913 437 V CB 0.395 32.135 31.823 -0.138 0.000 1.005 437 V HN 0.893 nan 8.190 nan 0.000 0.428 438 C N 1.536 120.748 119.300 -0.146 0.000 3.253 438 C HA 0.546 5.003 4.460 -0.005 0.000 0.362 438 C C 1.039 175.986 174.990 -0.072 0.000 1.487 438 C CA -0.038 58.901 59.018 -0.131 0.000 1.179 438 C CB 1.143 28.785 27.740 -0.163 0.000 1.660 438 C HN 0.975 nan 8.230 nan 0.000 0.438 439 E N 1.172 121.347 120.200 -0.042 0.000 2.110 439 E HA 0.015 4.362 4.350 -0.005 0.000 0.193 439 E C 0.735 177.328 176.600 -0.010 0.000 0.988 439 E CA 1.894 58.292 56.400 -0.004 0.000 0.804 439 E CB 0.055 29.782 29.700 0.045 0.000 0.745 439 E HN 0.883 nan 8.360 nan 0.000 0.458 440 S N -1.281 114.404 115.700 -0.024 0.000 2.537 440 S HA 0.295 4.762 4.470 -0.005 0.000 0.271 440 S C -0.528 174.049 174.600 -0.039 0.000 1.148 440 S CA -0.790 57.396 58.200 -0.024 0.000 0.868 440 S CB 1.276 64.469 63.200 -0.011 0.000 1.115 440 S HN 0.310 nan 8.310 nan 0.000 0.461 441 N N -0.559 118.120 118.700 -0.035 0.000 2.758 441 N HA -0.148 4.589 4.740 -0.005 0.000 0.248 441 N C -0.675 174.801 175.510 -0.056 0.000 1.076 441 N CA 0.666 53.691 53.050 -0.041 0.000 0.696 441 N CB -1.764 36.699 38.487 -0.039 0.000 0.979 441 N HN 0.696 nan 8.380 nan 0.000 0.550 442 C N -1.562 117.702 119.300 -0.060 0.000 2.913 442 C HA 0.357 4.814 4.460 -0.005 0.000 0.322 442 C C 2.239 177.196 174.990 -0.056 0.000 1.292 442 C CA -0.470 58.504 59.018 -0.074 0.000 1.649 442 C CB 1.631 29.305 27.740 -0.109 0.000 2.139 442 C HN 0.437 nan 8.230 nan 0.000 0.475 443 T N 0.744 115.264 114.554 -0.056 0.000 2.759 443 T HA 0.082 4.429 4.350 -0.005 0.000 0.269 443 T C 0.714 175.389 174.700 -0.041 0.000 1.042 443 T CA 1.784 63.860 62.100 -0.040 0.000 1.140 443 T CB -0.186 68.661 68.868 -0.035 0.000 0.864 443 T HN 0.941 nan 8.240 nan 0.000 0.455 444 G N -1.026 107.740 108.800 -0.056 0.000 2.725 444 G HA2 0.620 4.577 3.960 -0.005 0.000 0.288 444 G HA3 0.620 4.577 3.960 -0.005 0.000 0.288 444 G C -0.689 174.177 174.900 -0.056 0.000 1.399 444 G CA -0.321 44.748 45.100 -0.050 0.000 0.859 444 G HN 0.357 nan 8.290 nan 0.000 0.479 445 G N -1.282 107.492 108.800 -0.043 0.000 2.597 445 G HA2 0.565 4.522 3.960 -0.005 0.000 0.317 445 G HA3 0.565 4.522 3.960 -0.005 0.000 0.317 445 G C -0.910 173.968 174.900 -0.038 0.000 1.230 445 G CA -0.664 44.414 45.100 -0.037 0.000 0.996 445 G HN 0.466 nan 8.290 nan 0.000 0.490 446 L N 0.113 121.316 121.223 -0.032 0.000 2.436 446 L HA 0.392 4.729 4.340 -0.005 0.000 0.265 446 L C 0.902 177.766 176.870 -0.011 0.000 1.168 446 L CA 0.054 54.876 54.840 -0.029 0.000 0.815 446 L CB 1.220 43.259 42.059 -0.033 0.000 1.109 446 L HN 0.367 nan 8.230 nan 0.000 0.462 447 T N 3.603 118.159 114.554 0.003 0.000 2.772 447 T HA 0.418 4.765 4.350 -0.005 0.000 0.288 447 T C -2.486 172.237 174.700 0.038 0.000 0.994 447 T CA -1.226 60.897 62.100 0.039 0.000 0.951 447 T CB 1.315 70.208 68.868 0.041 0.000 0.933 447 T HN 0.297 nan 8.240 nan 0.000 0.447 448 P HA 0.266 nan 4.420 nan 0.000 0.276 448 P C -0.805 176.239 177.300 -0.427 0.000 1.243 448 P CA -0.729 62.157 63.100 -0.357 0.000 0.768 448 P CB 0.481 31.751 31.700 -0.715 0.000 0.856 449 L N 5.933 126.872 121.223 -0.473 0.000 2.283 449 L HA 0.387 4.724 4.340 -0.005 0.000 0.281 449 L C -1.144 175.432 176.870 -0.490 0.000 1.033 449 L CA -0.723 53.768 54.840 -0.581 0.000 0.848 449 L CB -0.494 41.216 42.059 -0.581 0.000 1.226 449 L HN 0.211 nan 8.230 nan 0.000 0.429 450 Y N 4.340 124.477 120.300 -0.270 0.000 2.299 450 Y HA 0.379 4.926 4.550 -0.005 0.000 0.326 450 Y C 0.185 175.925 175.900 -0.266 0.000 1.164 450 Y CA -0.520 57.434 58.100 -0.243 0.000 1.234 450 Y CB 0.755 39.074 38.460 -0.234 0.000 1.219 450 Y HN 0.376 nan 8.280 nan 0.000 0.497 451 L N 2.710 123.853 121.223 -0.133 0.000 2.439 451 L HA 0.463 4.800 4.340 -0.005 0.000 0.269 451 L C 0.347 177.080 176.870 -0.228 0.000 1.179 451 L CA 0.343 54.983 54.840 -0.334 0.000 0.828 451 L CB 0.131 41.826 42.059 -0.606 0.000 1.106 451 L HN 0.844 nan 8.230 nan 0.000 0.467 452 A N 1.771 124.418 122.820 -0.288 0.000 2.564 452 A HA 0.482 4.799 4.320 -0.005 0.000 0.288 452 A C -0.831 176.454 177.584 -0.500 0.000 1.164 452 A CA -0.742 51.100 52.037 -0.325 0.000 0.712 452 A CB 0.717 19.642 19.000 -0.126 0.000 1.303 452 A HN 0.600 nan 8.150 nan 0.000 0.418 453 D N -0.359 119.829 120.400 -0.354 0.000 2.400 453 D HA 0.358 4.995 4.640 -0.005 0.000 0.238 453 D C 1.276 177.506 176.300 -0.116 0.000 1.157 453 D CA 2.055 55.929 54.000 -0.211 0.000 0.889 453 D CB 0.612 41.396 40.800 -0.027 0.000 1.199 453 D HN 1.459 nan 8.370 nan 0.000 0.436 454 G N 2.040 110.798 108.800 -0.070 0.000 2.198 454 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.260 454 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.260 454 G C 0.329 175.277 174.900 0.080 0.000 1.025 454 G CA 0.915 46.033 45.100 0.031 0.000 0.769 454 G HN 0.859 nan 8.290 nan 0.000 0.507 455 H N -2.322 116.697 119.070 -0.085 0.000 2.713 455 H HA -0.079 4.474 4.556 -0.005 0.000 0.311 455 H C 1.439 176.780 175.328 0.023 0.000 1.175 455 H CA 1.979 57.935 56.048 -0.155 0.000 1.143 455 H CB -1.280 28.296 29.762 -0.309 0.000 1.434 455 H HN 1.328 nan 8.280 nan 0.000 0.418 456 G N -0.554 108.325 108.800 0.131 0.000 2.552 456 G HA2 0.703 4.660 3.960 -0.005 0.000 0.324 456 G HA3 0.703 4.660 3.960 -0.005 0.000 0.324 456 G C -0.707 174.226 174.900 0.055 0.000 1.217 456 G CA -0.933 44.212 45.100 0.075 0.000 0.989 456 G HN 0.159 nan 8.290 nan 0.000 0.490 457 L N 0.251 121.463 121.223 -0.018 0.000 2.408 457 L HA 0.680 5.017 4.340 -0.005 0.000 0.268 457 L C -0.270 176.518 176.870 -0.137 0.000 0.986 457 L CA -0.746 54.029 54.840 -0.109 0.000 0.820 457 L CB 2.360 44.330 42.059 -0.150 0.000 1.303 457 L HN 0.609 nan 8.230 nan 0.000 0.411 458 S N 0.752 116.360 115.700 -0.153 0.000 2.541 458 S HA 0.508 4.975 4.470 -0.005 0.000 0.271 458 S C 0.041 174.590 174.600 -0.085 0.000 1.133 458 S CA -0.487 57.654 58.200 -0.098 0.000 0.876 458 S CB 1.089 64.293 63.200 0.006 0.000 1.105 458 S HN 0.460 nan 8.310 nan 0.000 0.470 459 F N 1.770 121.771 119.950 0.085 0.000 2.661 459 F HA 0.131 4.655 4.527 -0.005 0.000 0.298 459 F C 1.521 177.460 175.800 0.231 0.000 1.137 459 F CA 0.420 58.490 58.000 0.117 0.000 1.454 459 F CB 0.204 39.233 39.000 0.050 0.000 1.103 459 F HN 0.406 nan 8.300 nan 0.000 0.577 460 T N -0.598 114.136 114.554 0.301 0.000 2.749 460 T HA 0.030 4.377 4.350 -0.005 0.000 0.295 460 T C -0.437 174.286 174.700 0.039 0.000 0.936 460 T CA -0.370 61.840 62.100 0.183 0.000 1.060 460 T CB 0.123 69.054 68.868 0.105 0.000 0.904 460 T HN 0.142 nan 8.240 nan 0.000 0.500 461 H N 4.910 123.829 119.070 -0.253 0.000 3.091 461 H HA 0.171 4.724 4.556 -0.005 0.000 0.289 461 H C -2.134 172.953 175.328 -0.401 0.000 0.995 461 H CA -1.513 54.064 56.048 -0.784 0.000 1.461 461 H CB 0.324 29.709 29.762 -0.630 0.000 1.510 461 H HN 0.295 nan 8.280 nan 0.000 0.546 462 P HA 0.057 nan 4.420 nan 0.000 0.276 462 P C -0.114 177.236 177.300 0.084 0.000 1.253 462 P CA -0.070 63.019 63.100 -0.019 0.000 0.766 462 P CB 1.356 33.038 31.700 -0.030 0.000 0.845 463 A N 3.830 126.658 122.820 0.013 0.000 1.898 463 A HA 0.149 4.466 4.320 -0.005 0.000 0.216 463 A C 1.214 178.788 177.584 -0.017 0.000 1.181 463 A CA 1.296 53.314 52.037 -0.032 0.000 0.620 463 A CB -0.928 18.038 19.000 -0.057 0.000 0.819 463 A HN 0.600 nan 8.150 nan 0.000 0.442 464 A N 0.664 123.481 122.820 -0.006 0.000 2.354 464 A HA 0.454 4.771 4.320 -0.005 0.000 0.269 464 A C -0.441 177.132 177.584 -0.019 0.000 1.109 464 A CA -0.549 51.481 52.037 -0.011 0.000 0.800 464 A CB 0.151 19.146 19.000 -0.009 0.000 1.045 464 A HN 0.445 nan 8.150 nan 0.000 0.489 465 D N 0.382 120.763 120.400 -0.032 0.000 2.339 465 D HA 0.507 5.144 4.640 -0.005 0.000 0.245 465 D C 0.382 176.513 176.300 -0.282 0.000 1.115 465 D CA 1.064 55.020 54.000 -0.072 0.000 0.917 465 D CB 1.622 42.472 40.800 0.083 0.000 1.192 465 D HN 0.785 nan 8.370 nan 0.000 0.428 466 G N -1.151 107.193 108.800 -0.760 0.000 2.576 466 G HA2 0.613 4.570 3.960 -0.005 0.000 0.290 466 G HA3 0.613 4.570 3.960 -0.005 0.000 0.290 466 G C -2.014 172.097 174.900 -1.315 0.000 1.442 466 G CA -0.360 44.199 45.100 -0.902 0.000 0.792 466 G HN 0.612 nan 8.290 nan 0.000 0.491 467 A N 0.227 122.640 122.820 -0.678 0.000 2.577 467 A HA 0.733 5.050 4.320 -0.005 0.000 0.297 467 A C -1.953 175.636 177.584 0.008 0.000 1.060 467 A CA -0.680 51.169 52.037 -0.314 0.000 0.697 467 A CB 1.832 20.733 19.000 -0.166 0.000 1.281 467 A HN 0.506 nan 8.150 nan 0.000 0.402 468 D N 1.136 121.627 120.400 0.151 0.000 2.350 468 D HA 0.672 5.309 4.640 -0.005 0.000 0.245 468 D C -0.436 175.994 176.300 0.217 0.000 1.036 468 D CA -0.000 54.110 54.000 0.184 0.000 0.848 468 D CB 2.179 43.099 40.800 0.199 0.000 1.307 468 D HN 0.400 nan 8.370 nan 0.000 0.469 469 S N 0.722 116.539 115.700 0.195 0.000 2.607 469 S HA 0.736 5.203 4.470 -0.005 0.000 0.303 469 S C -0.898 173.856 174.600 0.257 0.000 1.086 469 S CA -0.829 57.470 58.200 0.165 0.000 0.995 469 S CB 1.392 64.648 63.200 0.093 0.000 1.084 469 S HN 0.504 nan 8.310 nan 0.000 0.507 470 Y N -1.964 118.416 120.300 0.132 0.000 2.521 470 Y HA 0.714 5.261 4.550 -0.005 0.000 0.332 470 Y C -1.546 174.414 175.900 0.099 0.000 1.121 470 Y CA -1.364 56.802 58.100 0.110 0.000 1.037 470 Y CB 0.210 38.740 38.460 0.118 0.000 1.330 470 Y HN 0.332 nan 8.280 nan 0.000 0.452 471 V N 2.937 122.960 119.914 0.183 0.000 2.465 471 V HA 0.488 4.605 4.120 -0.005 0.000 0.279 471 V C -0.063 176.137 176.094 0.177 0.000 1.045 471 V CA -0.339 62.020 62.300 0.098 0.000 0.938 471 V CB 1.413 33.289 31.823 0.088 0.000 0.986 471 V HN 0.837 nan 8.190 nan 0.000 0.467 472 S N 3.242 119.005 115.700 0.105 0.000 2.448 472 S HA 0.359 4.826 4.470 -0.005 0.000 0.320 472 S C -0.824 173.830 174.600 0.091 0.000 1.071 472 S CA -0.643 57.636 58.200 0.132 0.000 1.113 472 S CB 0.645 63.893 63.200 0.080 0.000 0.972 472 S HN 0.826 nan 8.310 nan 0.000 0.465 473 D N 5.358 125.826 120.400 0.114 0.000 2.414 473 D HA 0.458 5.095 4.640 -0.005 0.000 0.232 473 D C -1.875 174.469 176.300 0.072 0.000 1.070 473 D CA -2.270 51.796 54.000 0.110 0.000 0.839 473 D CB 1.936 42.842 40.800 0.176 0.000 1.079 473 D HN 0.221 nan 8.370 nan 0.000 0.521 474 P HA -0.025 nan 4.420 nan 0.000 0.228 474 P C 0.739 177.932 177.300 -0.178 0.000 1.151 474 P CA 0.635 63.718 63.100 -0.028 0.000 0.770 474 P CB 0.302 32.066 31.700 0.107 0.000 0.786 475 A N -1.530 121.190 122.820 -0.166 0.000 2.169 475 A HA -0.059 4.258 4.320 -0.005 0.000 0.212 475 A C 0.428 177.671 177.584 -0.567 0.000 1.153 475 A CA 0.888 52.707 52.037 -0.364 0.000 0.756 475 A CB -0.954 17.842 19.000 -0.339 0.000 0.813 475 A HN 0.271 nan 8.150 nan 0.000 0.471 476 H N -0.291 118.760 119.070 -0.031 0.000 2.439 476 H HA 0.265 4.818 4.556 -0.005 0.000 0.228 476 H C -2.773 172.595 175.328 0.067 0.000 1.423 476 H CA -1.638 54.440 56.048 0.051 0.000 1.386 476 H CB 0.590 30.393 29.762 0.070 0.000 1.641 476 H HN 0.281 nan 8.280 nan 0.000 0.508 477 P HA 0.003 nan 4.420 nan 0.000 0.272 477 P C 0.147 177.628 177.300 0.302 0.000 1.230 477 P CA -0.320 62.823 63.100 0.071 0.000 0.788 477 P CB 1.597 33.141 31.700 -0.260 0.000 0.949 478 V N 3.773 123.863 119.914 0.293 0.000 2.470 478 V HA 0.124 4.241 4.120 -0.005 0.000 0.276 478 V C -1.915 174.446 176.094 0.444 0.000 1.040 478 V CA -1.358 61.130 62.300 0.314 0.000 1.008 478 V CB 0.099 32.073 31.823 0.251 0.000 0.990 478 V HN 0.558 nan 8.190 nan 0.000 0.477 479 P HA 0.096 nan 4.420 nan 0.000 0.271 479 P C 0.490 177.945 177.300 0.257 0.000 1.216 479 P CA -0.280 63.030 63.100 0.350 0.000 0.771 479 P CB 0.372 32.116 31.700 0.073 0.000 0.864 480 F N 4.713 124.660 119.950 -0.005 0.000 2.234 480 F HA 0.070 4.594 4.527 -0.005 0.000 0.299 480 F C 0.592 176.250 175.800 -0.236 0.000 1.087 480 F CA 0.463 58.309 58.000 -0.257 0.000 1.340 480 F CB -0.623 37.833 39.000 -0.906 0.000 1.031 480 F HN 0.161 nan 8.300 nan 0.000 0.500 481 I N -2.849 117.133 120.570 -0.981 0.000 2.994 481 I HA 0.509 4.676 4.170 -0.005 0.000 0.306 481 I C -0.248 175.604 176.117 -0.442 0.000 1.195 481 I CA -1.418 59.451 61.300 -0.718 0.000 1.001 481 I CB 1.750 39.161 38.000 -0.982 0.000 1.244 481 I HN -0.256 nan 8.210 nan 0.000 0.437 482 S N 2.189 117.730 115.700 -0.265 0.000 2.558 482 S HA 0.142 4.609 4.470 -0.005 0.000 0.291 482 S C 0.216 174.724 174.600 -0.153 0.000 1.306 482 S CA -0.325 57.773 58.200 -0.171 0.000 1.056 482 S CB 0.011 63.139 63.200 -0.119 0.000 0.836 482 S HN 0.472 nan 8.310 nan 0.000 0.504 483 R N 2.569 122.985 120.500 -0.139 0.000 2.582 483 R HA 0.329 4.666 4.340 -0.005 0.000 0.271 483 R C -2.022 174.242 176.300 -0.060 0.000 1.078 483 R CA -1.257 54.778 56.100 -0.108 0.000 1.127 483 R CB -0.128 30.054 30.300 -0.197 0.000 1.038 483 R HN 0.459 nan 8.270 nan 0.000 0.500 484 P HA 0.238 nan 4.420 nan 0.000 0.284 484 P C -1.363 175.977 177.300 0.067 0.000 1.258 484 P CA -0.283 62.822 63.100 0.009 0.000 0.824 484 P CB 0.784 32.484 31.700 0.001 0.000 1.038 485 F N 0.995 120.884 119.950 -0.101 0.000 2.581 485 F HA 0.649 5.173 4.527 -0.005 0.000 0.311 485 F C -1.684 174.014 175.800 -0.170 0.000 1.113 485 F CA -0.627 57.281 58.000 -0.154 0.000 0.935 485 F CB 1.897 40.750 39.000 -0.244 0.000 1.232 485 F HN 0.545 nan 8.300 nan 0.000 0.445 486 A N 5.054 127.169 122.820 -1.175 0.000 2.365 486 A HA 0.549 4.866 4.320 -0.005 0.000 0.318 486 A C -0.345 176.353 177.584 -1.476 0.000 1.091 486 A CA -0.632 50.817 52.037 -0.980 0.000 0.763 486 A CB 0.504 19.253 19.000 -0.419 0.000 1.248 486 A HN 0.858 nan 8.150 nan 0.000 0.442 487 F N 1.447 120.917 119.950 -0.799 0.000 2.307 487 F HA -0.156 4.368 4.527 -0.005 0.000 0.301 487 F C 2.510 178.086 175.800 -0.374 0.000 1.076 487 F CA 1.786 59.451 58.000 -0.558 0.000 1.383 487 F CB 0.020 38.782 39.000 -0.396 0.000 1.055 487 F HN 0.651 nan 8.300 nan 0.000 0.526 488 A N -0.630 122.093 122.820 -0.162 0.000 2.066 488 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 488 A C 1.291 178.834 177.584 -0.068 0.000 1.157 488 A CA 0.434 52.420 52.037 -0.085 0.000 0.670 488 A CB -0.557 18.401 19.000 -0.069 0.000 0.804 488 A HN 0.356 nan 8.150 nan 0.000 0.453 489 Q N 0.928 120.647 119.800 -0.134 0.000 2.641 489 Q HA 0.195 4.532 4.340 -0.005 0.000 0.225 489 Q C 0.699 176.790 176.000 0.152 0.000 1.309 489 Q CA -0.231 55.562 55.803 -0.017 0.000 0.935 489 Q CB 0.200 28.904 28.738 -0.056 0.000 1.557 489 Q HN 0.532 nan 8.270 nan 0.000 0.563 490 S N 0.480 116.266 115.700 0.144 0.000 2.383 490 S HA -0.192 4.275 4.470 -0.005 0.000 0.229 490 S C 2.019 176.756 174.600 0.230 0.000 1.030 490 S CA 1.538 59.875 58.200 0.230 0.000 1.002 490 S CB -0.029 63.255 63.200 0.141 0.000 0.829 490 S HN 0.752 nan 8.310 nan 0.000 0.467 491 S N 1.722 117.508 115.700 0.144 0.000 2.442 491 S HA -0.004 4.463 4.470 -0.005 0.000 0.236 491 S C 1.657 176.337 174.600 0.133 0.000 1.007 491 S CA 0.558 58.821 58.200 0.105 0.000 0.965 491 S CB -0.234 63.001 63.200 0.059 0.000 0.773 491 S HN 0.452 nan 8.310 nan 0.000 0.504 492 R N -0.944 119.683 120.500 0.213 0.000 2.237 492 R HA 0.176 4.514 4.340 -0.005 0.000 0.195 492 R C 1.993 178.481 176.300 0.313 0.000 0.956 492 R CA 0.470 56.706 56.100 0.226 0.000 1.029 492 R CB -0.206 30.250 30.300 0.261 0.000 0.972 492 R HN 0.666 nan 8.270 nan 0.000 0.493 493 W N 2.679 124.136 121.300 0.263 0.000 2.441 493 W HA -0.083 4.574 4.660 -0.005 0.000 0.302 493 W C 1.086 177.788 176.519 0.305 0.000 1.191 493 W CA 1.015 58.544 57.345 0.306 0.000 1.327 493 W CB 0.058 29.730 29.460 0.354 0.000 1.128 493 W HN -0.095 nan 8.180 nan 0.000 0.522 494 K N 0.208 120.670 120.400 0.103 0.000 2.034 494 K HA -0.193 4.124 4.320 -0.005 0.000 0.214 494 K C -1.078 175.447 176.600 -0.126 0.000 1.051 494 K CA 2.075 58.329 56.287 -0.055 0.000 0.931 494 K CB -1.549 30.989 32.500 0.063 0.000 0.715 494 K HN 0.137 nan 8.250 nan 0.000 0.446 495 P HA -0.031 nan 4.420 nan 0.000 0.248 495 P C 0.273 177.489 177.300 -0.140 0.000 1.708 495 P CA -0.140 62.884 63.100 -0.127 0.000 1.062 495 P CB -0.589 31.059 31.700 -0.086 0.000 1.562 496 W N 0.103 121.235 121.300 -0.280 0.000 2.402 496 W HA -0.066 4.591 4.660 -0.005 0.000 0.286 496 W C 0.550 176.947 176.519 -0.204 0.000 1.221 496 W CA 0.173 57.353 57.345 -0.276 0.000 1.257 496 W CB -1.383 27.879 29.460 -0.330 0.000 1.120 496 W HN -0.145 nan 8.180 nan 0.000 0.551 497 L N 2.081 122.750 121.223 -0.923 0.000 2.549 497 L HA -0.132 4.205 4.340 -0.005 0.000 0.229 497 L C 2.216 178.832 176.870 -0.423 0.000 1.158 497 L CA 1.012 55.344 54.840 -0.848 0.000 0.842 497 L CB -0.463 41.204 42.059 -0.654 0.000 0.952 497 L HN 0.011 nan 8.230 nan 0.000 0.452 498 V N -4.839 114.806 119.914 -0.448 0.000 3.483 498 V HA 0.183 4.300 4.120 -0.005 0.000 0.301 498 V C 0.874 176.916 176.094 -0.086 0.000 1.389 498 V CA -0.428 61.619 62.300 -0.421 0.000 1.101 498 V CB -0.142 31.241 31.823 -0.734 0.000 0.971 498 V HN 0.130 nan 8.190 nan 0.000 0.434 499 Q N 1.921 121.694 119.800 -0.045 0.000 2.373 499 Q HA 0.223 4.560 4.340 -0.005 0.000 0.255 499 Q C -0.195 175.765 176.000 -0.068 0.000 0.980 499 Q CA 0.184 55.996 55.803 0.015 0.000 0.882 499 Q CB 0.857 29.591 28.738 -0.006 0.000 1.249 499 Q HN 0.551 nan 8.270 nan 0.000 0.438 500 D N 1.537 121.730 120.400 -0.347 0.000 2.488 500 D HA -0.088 4.549 4.640 -0.005 0.000 0.238 500 D C 0.211 176.349 176.300 -0.270 0.000 1.138 500 D CA 0.362 53.938 54.000 -0.705 0.000 0.873 500 D CB 0.749 40.984 40.800 -0.941 0.000 1.183 500 D HN 0.209 nan 8.370 nan 0.000 0.458 501 Q N 3.282 122.976 119.800 -0.176 0.000 2.246 501 Q HA 0.101 4.438 4.340 -0.005 0.000 0.202 501 Q C 1.407 177.372 176.000 -0.058 0.000 0.883 501 Q CA -0.048 55.730 55.803 -0.042 0.000 0.952 501 Q CB 0.242 29.005 28.738 0.041 0.000 1.078 501 Q HN 0.499 nan 8.270 nan 0.000 0.493 502 R N 0.718 121.148 120.500 -0.117 0.000 2.120 502 R HA -0.142 4.195 4.340 -0.005 0.000 0.234 502 R C 1.976 178.238 176.300 -0.063 0.000 1.123 502 R CA 1.110 57.157 56.100 -0.088 0.000 0.975 502 R CB 0.128 30.364 30.300 -0.107 0.000 0.866 502 R HN 0.377 nan 8.270 nan 0.000 0.446 503 E N 0.683 120.846 120.200 -0.061 0.000 2.051 503 E HA -0.217 4.130 4.350 -0.005 0.000 0.192 503 E C 1.904 178.492 176.600 -0.020 0.000 0.991 503 E CA 1.303 57.678 56.400 -0.042 0.000 0.799 503 E CB -0.039 29.635 29.700 -0.044 0.000 0.748 503 E HN 0.354 nan 8.360 nan 0.000 0.449 504 A N 1.343 124.164 122.820 0.002 0.000 1.883 504 A HA -0.263 4.054 4.320 -0.005 0.000 0.217 504 A C 2.090 179.667 177.584 -0.012 0.000 1.186 504 A CA 1.806 53.856 52.037 0.022 0.000 0.624 504 A CB -0.711 18.328 19.000 0.066 0.000 0.822 504 A HN 0.490 nan 8.150 nan 0.000 0.444 505 E N 0.449 120.634 120.200 -0.026 0.000 2.118 505 E HA -0.190 4.157 4.350 -0.005 0.000 0.195 505 E C 1.979 178.544 176.600 -0.060 0.000 0.992 505 E CA 1.538 57.909 56.400 -0.049 0.000 0.804 505 E CB -0.128 29.542 29.700 -0.050 0.000 0.741 505 E HN 0.742 nan 8.360 nan 0.000 0.458 506 S N -0.121 115.549 115.700 -0.049 0.000 2.555 506 S HA -0.006 4.461 4.470 -0.005 0.000 0.230 506 S C 0.778 175.353 174.600 -0.042 0.000 0.978 506 S CA -0.053 58.118 58.200 -0.049 0.000 0.934 506 S CB -0.130 63.044 63.200 -0.043 0.000 0.766 506 S HN 0.104 nan 8.310 nan 0.000 0.533 507 R N 1.802 122.282 120.500 -0.034 0.000 2.457 507 R HA 0.353 4.690 4.340 -0.005 0.000 0.284 507 R C -1.843 174.444 176.300 -0.023 0.000 1.024 507 R CA -2.054 54.033 56.100 -0.020 0.000 1.025 507 R CB 0.337 30.637 30.300 -0.001 0.000 1.063 507 R HN 0.110 nan 8.270 nan 0.000 0.493 508 P HA -0.062 nan 4.420 nan 0.000 0.241 508 P C -0.332 177.011 177.300 0.070 0.000 1.191 508 P CA 0.831 63.945 63.100 0.024 0.000 0.771 508 P CB 0.226 31.945 31.700 0.031 0.000 0.929 509 D N -0.437 119.998 120.400 0.060 0.000 2.395 509 D HA 0.129 4.766 4.640 -0.005 0.000 0.226 509 D C -0.072 176.161 176.300 -0.112 0.000 1.146 509 D CA -0.732 53.337 54.000 0.113 0.000 0.830 509 D CB -0.300 40.591 40.800 0.152 0.000 0.958 509 D HN -0.048 nan 8.370 nan 0.000 0.501 510 V N 0.450 120.244 119.914 -0.201 0.000 2.733 510 V HA 0.353 4.470 4.120 -0.005 0.000 0.306 510 V C -0.295 175.635 176.094 -0.272 0.000 1.084 510 V CA -1.232 60.877 62.300 -0.318 0.000 0.905 510 V CB 2.314 34.054 31.823 -0.138 0.000 1.010 510 V HN 0.166 nan 8.190 nan 0.000 0.424 511 V N 1.278 121.009 119.914 -0.305 0.000 2.398 511 V HA 0.838 4.955 4.120 -0.005 0.000 0.286 511 V C -0.114 175.945 176.094 -0.057 0.000 1.026 511 V CA -0.158 62.081 62.300 -0.100 0.000 0.868 511 V CB 1.381 33.263 31.823 0.099 0.000 0.982 511 V HN 0.835 nan 8.190 nan 0.000 0.443 512 T N 5.250 119.702 114.554 -0.169 0.000 2.812 512 T HA 0.707 5.054 4.350 -0.005 0.000 0.282 512 T C -1.208 173.346 174.700 -0.242 0.000 0.990 512 T CA -0.117 61.914 62.100 -0.115 0.000 0.960 512 T CB 1.024 69.836 68.868 -0.093 0.000 0.948 512 T HN 0.654 nan 8.240 nan 0.000 0.438 513 Y N 1.695 122.029 120.300 0.057 0.000 2.462 513 Y HA 0.571 5.118 4.550 -0.005 0.000 0.346 513 Y C 0.405 176.301 175.900 -0.006 0.000 0.976 513 Y CA -1.118 57.005 58.100 0.038 0.000 1.044 513 Y CB 1.773 40.227 38.460 -0.010 0.000 1.230 513 Y HN 0.696 nan 8.280 nan 0.000 0.455 514 E N -0.421 119.855 120.200 0.126 0.000 2.383 514 E HA 0.567 4.915 4.350 -0.005 0.000 0.275 514 E C -1.207 175.404 176.600 0.019 0.000 0.918 514 E CA -1.211 55.220 56.400 0.051 0.000 0.764 514 E CB 1.964 31.685 29.700 0.035 0.000 1.252 514 E HN 0.523 nan 8.360 nan 0.000 0.449 515 T N -0.482 114.062 114.554 -0.017 0.000 2.816 515 T HA 0.241 4.588 4.350 -0.005 0.000 0.282 515 T C 0.447 175.153 174.700 0.011 0.000 0.993 515 T CA -0.841 61.244 62.100 -0.025 0.000 0.994 515 T CB 0.933 69.769 68.868 -0.054 0.000 1.025 515 T HN 0.448 nan 8.240 nan 0.000 0.529 516 E N 0.097 120.309 120.200 0.020 0.000 2.416 516 E HA 0.165 4.513 4.350 -0.005 0.000 0.254 516 E C 0.265 176.892 176.600 0.046 0.000 1.241 516 E CA -0.375 56.044 56.400 0.032 0.000 0.969 516 E CB 0.719 30.440 29.700 0.035 0.000 0.999 516 E HN 0.609 nan 8.360 nan 0.000 0.481 517 V N 1.683 121.627 119.914 0.050 0.000 2.572 517 V HA 0.067 4.184 4.120 -0.005 0.000 0.291 517 V C 0.108 176.249 176.094 0.079 0.000 1.039 517 V CA -0.247 62.093 62.300 0.067 0.000 1.055 517 V CB -0.123 31.735 31.823 0.058 0.000 0.969 517 V HN 0.384 nan 8.190 nan 0.000 0.482 518 L N 6.152 127.440 121.223 0.107 0.000 2.410 518 L HA 0.277 4.614 4.340 -0.005 0.000 0.273 518 L C 0.933 177.859 176.870 0.093 0.000 1.152 518 L CA -0.128 54.778 54.840 0.109 0.000 0.855 518 L CB 0.398 42.542 42.059 0.142 0.000 1.129 518 L HN 0.704 nan 8.230 nan 0.000 0.463 519 D N 0.752 121.197 120.400 0.076 0.000 2.301 519 D HA 0.048 4.685 4.640 -0.005 0.000 0.206 519 D C 0.288 176.621 176.300 0.054 0.000 0.979 519 D CA 0.927 54.963 54.000 0.059 0.000 0.874 519 D CB 0.611 41.440 40.800 0.048 0.000 0.968 519 D HN 0.441 nan 8.370 nan 0.000 0.510 520 E N 0.792 121.028 120.200 0.059 0.000 2.292 520 E HA 0.313 4.660 4.350 -0.005 0.000 0.272 520 E C -2.490 174.147 176.600 0.060 0.000 0.881 520 E CA -1.887 54.541 56.400 0.047 0.000 0.754 520 E CB 2.694 32.412 29.700 0.030 0.000 1.201 520 E HN -0.054 nan 8.360 nan 0.000 0.425 521 P HA 0.103 nan 4.420 nan 0.000 0.272 521 P C -0.309 177.035 177.300 0.073 0.000 1.223 521 P CA -0.398 62.737 63.100 0.058 0.000 0.784 521 P CB 0.751 32.458 31.700 0.012 0.000 0.923 522 V N 1.447 121.446 119.914 0.141 0.000 2.444 522 V HA 0.528 4.645 4.120 -0.005 0.000 0.294 522 V C -0.318 175.899 176.094 0.204 0.000 1.022 522 V CA -0.925 61.467 62.300 0.152 0.000 0.850 522 V CB 1.413 33.351 31.823 0.191 0.000 0.992 522 V HN 0.364 nan 8.190 nan 0.000 0.426 523 R N 4.192 124.756 120.500 0.106 0.000 2.297 523 R HA 0.775 5.113 4.340 -0.005 0.000 0.308 523 R C -0.586 175.782 176.300 0.114 0.000 1.029 523 R CA -0.489 55.658 56.100 0.079 0.000 0.929 523 R CB 1.933 32.253 30.300 0.032 0.000 1.046 523 R HN 0.942 nan 8.270 nan 0.000 0.461 524 V N -1.241 118.751 119.914 0.131 0.000 2.709 524 V HA 0.741 4.858 4.120 -0.005 0.000 0.308 524 V C -0.544 175.608 176.094 0.096 0.000 1.062 524 V CA -0.648 61.734 62.300 0.136 0.000 0.901 524 V CB 2.078 34.045 31.823 0.240 0.000 1.003 524 V HN 0.711 nan 8.190 nan 0.000 0.425 525 S N 2.482 118.223 115.700 0.067 0.000 2.536 525 S HA 0.832 5.299 4.470 -0.005 0.000 0.246 525 S C -0.203 174.409 174.600 0.019 0.000 1.077 525 S CA 0.669 58.936 58.200 0.112 0.000 1.091 525 S CB 0.370 63.628 63.200 0.096 0.000 1.148 525 S HN 2.540 nan 8.310 nan 0.000 0.447 526 G N 1.461 110.306 108.800 0.074 0.000 2.356 526 G HA2 0.324 4.281 3.960 -0.005 0.000 0.266 526 G HA3 0.324 4.281 3.960 -0.005 0.000 0.266 526 G C -1.097 173.758 174.900 -0.074 0.000 1.312 526 G CA 0.044 45.019 45.100 -0.209 0.000 0.922 526 G HN 1.742 nan 8.290 nan 0.000 0.480 527 V N -0.064 119.764 119.914 -0.145 0.000 2.347 527 V HA 0.792 4.909 4.120 -0.005 0.000 0.280 527 V C -2.413 173.644 176.094 -0.063 0.000 1.021 527 V CA -1.827 60.430 62.300 -0.071 0.000 0.847 527 V CB 1.242 33.014 31.823 -0.086 0.000 0.990 527 V HN 0.624 nan 8.190 nan 0.000 0.444 528 P HA 0.451 nan 4.420 nan 0.000 0.274 528 P C -0.902 176.340 177.300 -0.097 0.000 1.237 528 P CA -0.270 62.797 63.100 -0.054 0.000 0.793 528 P CB 1.163 32.848 31.700 -0.024 0.000 0.977 529 V N 0.505 120.318 119.914 -0.169 0.000 2.577 529 V HA 0.576 4.693 4.120 -0.005 0.000 0.303 529 V C -0.048 175.790 176.094 -0.426 0.000 1.042 529 V CA -1.034 61.080 62.300 -0.309 0.000 0.872 529 V CB 1.577 33.200 31.823 -0.333 0.000 0.998 529 V HN 0.676 nan 8.190 nan 0.000 0.423 530 A N 2.574 124.999 122.820 -0.659 0.000 2.354 530 A HA 0.578 4.895 4.320 -0.005 0.000 0.281 530 A C -0.241 176.937 177.584 -0.676 0.000 1.174 530 A CA -0.066 51.542 52.037 -0.715 0.000 0.828 530 A CB 0.066 18.378 19.000 -1.146 0.000 1.099 530 A HN 0.875 nan 8.150 nan 0.000 0.516 531 D N 2.519 122.699 120.400 -0.366 0.000 2.479 531 D HA 0.426 5.063 4.640 -0.005 0.000 0.247 531 D C -0.980 175.226 176.300 -0.155 0.000 1.119 531 D CA -0.078 53.828 54.000 -0.157 0.000 0.922 531 D CB 0.392 41.215 40.800 0.038 0.000 1.014 531 D HN 0.362 nan 8.370 nan 0.000 0.510 532 L N 3.429 124.509 121.223 -0.239 0.000 2.295 532 L HA 0.600 4.938 4.340 -0.005 0.000 0.285 532 L C -1.527 175.185 176.870 -0.263 0.000 1.035 532 L CA -0.382 54.346 54.840 -0.187 0.000 0.806 532 L CB 0.707 42.644 42.059 -0.204 0.000 1.214 532 L HN 0.133 nan 8.230 nan 0.000 0.426 533 F N 5.258 125.224 119.950 0.025 0.000 2.366 533 F HA 0.759 5.283 4.527 -0.005 0.000 0.366 533 F C 0.262 176.042 175.800 -0.033 0.000 1.096 533 F CA -0.243 57.768 58.000 0.018 0.000 1.060 533 F CB 1.387 40.378 39.000 -0.015 0.000 1.282 533 F HN 0.646 nan 8.300 nan 0.000 0.450 534 A N 2.056 124.893 122.820 0.027 0.000 2.475 534 A HA 0.960 5.277 4.320 -0.005 0.000 0.301 534 A C -1.421 176.178 177.584 0.025 0.000 1.059 534 A CA -0.676 51.273 52.037 -0.147 0.000 0.710 534 A CB 1.379 19.837 19.000 -0.903 0.000 1.288 534 A HN 0.776 nan 8.150 nan 0.000 0.408 535 A N 0.321 123.212 122.820 0.117 0.000 2.374 535 A HA 0.907 5.224 4.320 -0.005 0.000 0.317 535 A C -0.272 177.501 177.584 0.316 0.000 1.094 535 A CA -0.301 51.862 52.037 0.210 0.000 0.765 535 A CB 1.638 20.722 19.000 0.140 0.000 1.268 535 A HN 1.432 nan 8.150 nan 0.000 0.438 536 T N -0.393 114.343 114.554 0.305 0.000 2.893 536 T HA 0.441 4.788 4.350 -0.005 0.000 0.293 536 T C 1.138 175.915 174.700 0.129 0.000 1.027 536 T CA 0.248 62.484 62.100 0.227 0.000 0.988 536 T CB 1.205 70.217 68.868 0.240 0.000 1.043 536 T HN 1.296 nan 8.240 nan 0.000 0.461 537 S N 2.418 118.164 115.700 0.077 0.000 2.515 537 S HA 0.215 4.682 4.470 -0.005 0.000 0.231 537 S C 1.163 175.795 174.600 0.053 0.000 0.987 537 S CA 0.263 58.497 58.200 0.056 0.000 0.936 537 S CB -0.312 62.912 63.200 0.039 0.000 0.766 537 S HN 0.881 nan 8.310 nan 0.000 0.528 538 G N 0.866 109.698 108.800 0.054 0.000 2.532 538 G HA2 0.439 4.396 3.960 -0.005 0.000 0.291 538 G HA3 0.439 4.396 3.960 -0.005 0.000 0.291 538 G C 0.437 175.379 174.900 0.069 0.000 1.349 538 G CA 0.028 45.157 45.100 0.048 0.000 1.038 538 G HN 0.367 nan 8.290 nan 0.000 0.518 539 T N -2.655 111.942 114.554 0.072 0.000 3.176 539 T HA 0.349 4.696 4.350 -0.005 0.000 0.263 539 T C -0.215 174.565 174.700 0.135 0.000 1.021 539 T CA -0.095 62.059 62.100 0.091 0.000 0.905 539 T CB 0.229 69.152 68.868 0.090 0.000 1.057 539 T HN 0.422 nan 8.240 nan 0.000 0.558 540 D N -0.537 119.929 120.400 0.111 0.000 2.694 540 D HA 0.608 5.245 4.640 -0.005 0.000 0.260 540 D C -1.621 174.685 176.300 0.011 0.000 1.250 540 D CA -0.170 53.896 54.000 0.110 0.000 0.763 540 D CB 1.930 42.795 40.800 0.109 0.000 1.311 540 D HN 0.028 nan 8.370 nan 0.000 0.420 541 S N 0.346 116.012 115.700 -0.057 0.000 2.680 541 S HA 0.342 4.809 4.470 -0.005 0.000 0.284 541 S C -2.081 172.238 174.600 -0.468 0.000 1.055 541 S CA -0.806 57.198 58.200 -0.327 0.000 0.849 541 S CB 1.276 64.117 63.200 -0.598 0.000 1.068 541 S HN 0.384 nan 8.310 nan 0.000 0.453 542 D N 0.533 120.601 120.400 -0.553 0.000 2.217 542 D HA 0.599 5.236 4.640 -0.005 0.000 0.248 542 D C -1.189 174.668 176.300 -0.739 0.000 1.008 542 D CA 0.005 53.750 54.000 -0.426 0.000 0.914 542 D CB 0.822 41.510 40.800 -0.187 0.000 1.182 542 D HN 0.433 nan 8.370 nan 0.000 0.451 543 W N 1.025 122.289 121.300 -0.061 0.000 2.499 543 W HA 0.468 5.125 4.660 -0.005 0.000 0.320 543 W C -0.925 175.552 176.519 -0.070 0.000 1.010 543 W CA -0.894 56.408 57.345 -0.070 0.000 1.267 543 W CB 1.210 30.565 29.460 -0.175 0.000 1.316 543 W HN -0.074 nan 8.180 nan 0.000 0.431 544 V N 4.520 124.470 119.914 0.061 0.000 2.394 544 V HA 0.549 4.666 4.120 -0.005 0.000 0.282 544 V C -0.268 175.803 176.094 -0.039 0.000 1.031 544 V CA -0.925 61.264 62.300 -0.185 0.000 0.881 544 V CB 1.391 32.842 31.823 -0.620 0.000 0.982 544 V HN 0.290 nan 8.190 nan 0.000 0.451 545 V N 5.559 125.492 119.914 0.031 0.000 2.531 545 V HA 0.518 4.635 4.120 -0.005 0.000 0.301 545 V C -0.343 175.790 176.094 0.065 0.000 1.034 545 V CA -0.955 61.391 62.300 0.077 0.000 0.865 545 V CB 1.942 33.843 31.823 0.131 0.000 0.995 545 V HN 0.862 nan 8.190 nan 0.000 0.424 546 K N 4.374 124.809 120.400 0.059 0.000 2.376 546 K HA 0.654 4.971 4.320 -0.005 0.000 0.257 546 K C -1.351 175.308 176.600 0.099 0.000 0.939 546 K CA -0.864 55.488 56.287 0.107 0.000 0.809 546 K CB 2.646 35.221 32.500 0.123 0.000 1.121 546 K HN 0.426 nan 8.250 nan 0.000 0.425 547 L N 4.843 126.137 121.223 0.118 0.000 2.272 547 L HA 0.514 4.851 4.340 -0.005 0.000 0.289 547 L C -1.167 175.805 176.870 0.171 0.000 1.032 547 L CA -0.251 54.659 54.840 0.117 0.000 0.810 547 L CB 0.547 42.676 42.059 0.117 0.000 1.205 547 L HN 0.590 nan 8.230 nan 0.000 0.422 548 I N 3.595 124.275 120.570 0.184 0.000 2.689 548 I HA 0.357 4.524 4.170 -0.005 0.000 0.299 548 I C -1.090 175.240 176.117 0.355 0.000 1.059 548 I CA -0.757 60.679 61.300 0.227 0.000 1.055 548 I CB 2.226 40.324 38.000 0.164 0.000 1.243 548 I HN 0.497 nan 8.210 nan 0.000 0.425 549 D N 4.941 125.578 120.400 0.396 0.000 2.427 549 D HA 0.315 4.952 4.640 -0.005 0.000 0.226 549 D C -0.929 175.610 176.300 0.397 0.000 1.076 549 D CA -0.292 54.037 54.000 0.548 0.000 0.849 549 D CB 1.423 42.485 40.800 0.437 0.000 1.052 549 D HN 0.079 nan 8.370 nan 0.000 0.515 550 V N 4.991 125.110 119.914 0.342 0.000 2.455 550 V HA 0.150 4.267 4.120 -0.005 0.000 0.273 550 V C 0.810 176.997 176.094 0.156 0.000 1.045 550 V CA -0.702 61.724 62.300 0.211 0.000 0.976 550 V CB 0.957 32.860 31.823 0.134 0.000 0.993 550 V HN 0.505 nan 8.190 nan 0.000 0.475 551 Q N 5.220 125.059 119.800 0.065 0.000 2.492 551 Q HA 0.267 4.604 4.340 -0.005 0.000 0.238 551 Q C -2.244 173.581 176.000 -0.292 0.000 1.045 551 Q CA -1.922 53.742 55.803 -0.232 0.000 0.934 551 Q CB -0.102 28.602 28.738 -0.055 0.000 1.276 551 Q HN 0.438 nan 8.270 nan 0.000 0.521 552 P HA -0.050 nan 4.420 nan 0.000 0.267 552 P C 0.018 177.266 177.300 -0.086 0.000 1.200 552 P CA 0.462 63.442 63.100 -0.199 0.000 0.772 552 P CB 0.416 32.025 31.700 -0.152 0.000 0.855 553 A N 3.520 126.315 122.820 -0.041 0.000 1.940 553 A HA -0.173 4.144 4.320 -0.005 0.000 0.221 553 A C 0.981 178.556 177.584 -0.015 0.000 1.190 553 A CA 1.856 53.882 52.037 -0.018 0.000 0.647 553 A CB -0.692 18.304 19.000 -0.007 0.000 0.821 553 A HN 0.497 nan 8.150 nan 0.000 0.457 554 M N -0.505 119.084 119.600 -0.019 0.000 2.464 554 M HA 0.355 4.832 4.480 -0.005 0.000 0.308 554 M C -0.796 175.491 176.300 -0.021 0.000 1.127 554 M CA -0.055 55.236 55.300 -0.014 0.000 0.913 554 M CB 1.684 34.279 32.600 -0.008 0.000 1.689 554 M HN 0.290 nan 8.290 nan 0.000 0.445 555 T N -1.068 113.475 114.554 -0.018 0.000 3.226 555 T HA 0.406 4.753 4.350 -0.005 0.000 0.378 555 T C -2.153 172.538 174.700 -0.016 0.000 1.380 555 T CA -1.298 60.789 62.100 -0.021 0.000 1.396 555 T CB 0.611 69.460 68.868 -0.031 0.000 1.044 555 T HN 0.373 nan 8.240 nan 0.000 0.586 556 P HA -0.029 nan 4.420 nan 0.000 0.222 556 P C 0.503 177.796 177.300 -0.011 0.000 1.147 556 P CA 0.889 63.984 63.100 -0.009 0.000 0.790 556 P CB 0.264 31.961 31.700 -0.005 0.000 0.780 557 D N -0.725 119.668 120.400 -0.012 0.000 2.277 557 D HA -0.037 4.600 4.640 -0.005 0.000 0.208 557 D C 0.395 176.681 176.300 -0.023 0.000 0.962 557 D CA 1.215 55.206 54.000 -0.015 0.000 0.865 557 D CB -0.164 40.629 40.800 -0.012 0.000 0.939 557 D HN 0.172 nan 8.370 nan 0.000 0.510 558 D N -1.315 119.068 120.400 -0.028 0.000 2.668 558 D HA 0.136 4.773 4.640 -0.005 0.000 0.247 558 D C -2.102 174.179 176.300 -0.032 0.000 1.268 558 D CA -1.735 52.242 54.000 -0.039 0.000 0.842 558 D CB 1.169 41.934 40.800 -0.059 0.000 1.399 558 D HN -0.235 nan 8.370 nan 0.000 0.530 559 P HA -0.228 nan 4.420 nan 0.000 0.218 559 P C 1.238 178.536 177.300 -0.002 0.000 1.154 559 P CA 1.690 64.783 63.100 -0.011 0.000 0.872 559 P CB 0.072 31.767 31.700 -0.009 0.000 0.790 560 K N -1.265 119.134 120.400 -0.003 0.000 2.442 560 K HA -0.064 4.253 4.320 -0.005 0.000 0.198 560 K C 1.264 177.900 176.600 0.059 0.000 1.044 560 K CA 1.190 57.490 56.287 0.021 0.000 0.948 560 K CB -0.498 32.009 32.500 0.012 0.000 0.762 560 K HN 0.091 nan 8.250 nan 0.000 0.472 561 M N 1.406 121.014 119.600 0.013 0.000 2.428 561 M HA 0.149 4.626 4.480 -0.005 0.000 0.239 561 M C 0.584 176.920 176.300 0.059 0.000 1.121 561 M CA 0.032 55.339 55.300 0.011 0.000 1.019 561 M CB 0.160 32.689 32.600 -0.118 0.000 1.485 561 M HN 0.194 nan 8.290 nan 0.000 0.484 562 G N 0.172 108.996 108.800 0.040 0.000 2.334 562 G HA2 0.363 4.321 3.960 -0.005 0.000 0.261 562 G HA3 0.363 4.321 3.960 -0.005 0.000 0.261 562 G C 1.079 176.006 174.900 0.045 0.000 1.257 562 G CA 0.394 45.508 45.100 0.023 0.000 0.935 562 G HN 0.675 nan 8.290 nan 0.000 0.480 563 G N 1.573 110.393 108.800 0.033 0.000 2.162 563 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.260 563 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.260 563 G C 0.451 175.397 174.900 0.077 0.000 0.976 563 G CA 0.613 45.735 45.100 0.036 0.000 0.655 563 G HN 1.065 nan 8.290 nan 0.000 0.533 564 Y N 1.794 122.083 120.300 -0.019 0.000 2.632 564 Y HA 0.358 4.905 4.550 -0.005 0.000 0.329 564 Y C 0.791 176.704 175.900 0.021 0.000 1.174 564 Y CA 0.563 58.659 58.100 -0.006 0.000 1.469 564 Y CB 0.475 38.925 38.460 -0.017 0.000 1.242 564 Y HN 0.326 nan 8.280 nan 0.000 0.540 565 E N 6.916 127.079 120.200 -0.062 0.000 1.998 565 E HA 0.138 4.485 4.350 -0.005 0.000 0.257 565 E C -1.277 175.378 176.600 0.091 0.000 1.038 565 E CA -0.619 55.804 56.400 0.039 0.000 0.869 565 E CB 0.472 30.157 29.700 -0.024 0.000 1.135 565 E HN 0.409 nan 8.360 nan 0.000 0.430 566 L N 5.103 126.511 121.223 0.308 0.000 2.283 566 L HA 0.309 4.646 4.340 -0.005 0.000 0.287 566 L C -2.558 174.449 176.870 0.229 0.000 1.073 566 L CA -2.098 52.939 54.840 0.329 0.000 0.822 566 L CB 0.295 42.547 42.059 0.320 0.000 1.186 566 L HN 0.149 nan 8.230 nan 0.000 0.436 567 P HA 0.060 nan 4.420 nan 0.000 0.276 567 P C 0.594 178.070 177.300 0.293 0.000 1.243 567 P CA -0.157 63.074 63.100 0.217 0.000 0.768 567 P CB 1.014 32.836 31.700 0.202 0.000 0.856 568 V N 0.711 120.738 119.914 0.189 0.000 3.307 568 V HA 0.237 4.354 4.120 -0.005 0.000 0.253 568 V C 0.560 176.670 176.094 0.026 0.000 1.149 568 V CA 0.749 63.093 62.300 0.074 0.000 1.112 568 V CB -0.029 31.660 31.823 -0.224 0.000 0.777 568 V HN 0.542 nan 8.190 nan 0.000 0.464 569 S N 1.024 116.786 115.700 0.103 0.000 2.592 569 S HA 0.776 5.243 4.470 -0.005 0.000 0.275 569 S C -0.989 173.717 174.600 0.176 0.000 1.169 569 S CA -0.644 57.616 58.200 0.100 0.000 0.958 569 S CB 1.275 64.512 63.200 0.062 0.000 1.095 569 S HN 0.663 nan 8.310 nan 0.000 0.471 570 M N 2.687 122.434 119.600 0.246 0.000 2.471 570 M HA 0.735 5.212 4.480 -0.005 0.000 0.284 570 M C -1.799 174.787 176.300 0.478 0.000 1.203 570 M CA -0.740 54.763 55.300 0.337 0.000 0.915 570 M CB 2.080 34.922 32.600 0.403 0.000 1.734 570 M HN 0.505 nan 8.290 nan 0.000 0.485 571 D N 0.674 121.343 120.400 0.449 0.000 2.692 571 D HA 0.705 5.343 4.640 -0.005 0.000 0.303 571 D C -1.982 174.520 176.300 0.337 0.000 1.278 571 D CA -0.377 53.959 54.000 0.561 0.000 0.852 571 D CB 3.012 44.182 40.800 0.616 0.000 1.375 571 D HN 0.845 nan 8.370 nan 0.000 0.453 572 I N 0.757 121.516 120.570 0.314 0.000 2.689 572 I HA 0.622 4.789 4.170 -0.005 0.000 0.299 572 I C -1.632 174.514 176.117 0.049 0.000 1.059 572 I CA -0.902 60.425 61.300 0.047 0.000 1.055 572 I CB 1.720 39.607 38.000 -0.188 0.000 1.243 572 I HN 0.289 nan 8.210 nan 0.000 0.425 573 F N 6.729 126.528 119.950 -0.253 0.000 2.536 573 F HA 0.519 5.043 4.527 -0.005 0.000 0.322 573 F C -0.439 175.313 175.800 -0.081 0.000 1.144 573 F CA -0.731 57.065 58.000 -0.339 0.000 0.924 573 F CB 1.199 39.579 39.000 -1.033 0.000 1.181 573 F HN 0.411 nan 8.300 nan 0.000 0.438 574 R N 4.080 124.418 120.500 -0.270 0.000 2.220 574 R HA 0.310 4.647 4.340 -0.005 0.000 0.340 574 R C 1.276 177.663 176.300 0.145 0.000 1.076 574 R CA 0.520 56.614 56.100 -0.010 0.000 0.920 574 R CB 0.786 31.143 30.300 0.096 0.000 1.062 574 R HN 0.975 nan 8.270 nan 0.000 0.469 575 G N 5.011 114.004 108.800 0.321 0.000 2.505 575 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.220 575 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.220 575 G C 1.230 176.379 174.900 0.415 0.000 1.145 575 G CA 1.019 46.473 45.100 0.589 0.000 0.761 575 G HN 0.800 nan 8.290 nan 0.000 0.571 576 R N -0.506 120.062 120.500 0.114 0.000 2.249 576 R HA -0.092 4.245 4.340 -0.005 0.000 0.230 576 R C 1.075 177.296 176.300 -0.131 0.000 1.121 576 R CA 1.326 57.403 56.100 -0.038 0.000 0.997 576 R CB -0.611 29.601 30.300 -0.148 0.000 0.867 576 R HN 0.510 nan 8.270 nan 0.000 0.465 577 Y N 0.317 120.777 120.300 0.267 0.000 2.571 577 Y HA 0.306 4.853 4.550 -0.005 0.000 0.275 577 Y C 2.131 178.162 175.900 0.218 0.000 1.179 577 Y CA -0.685 57.548 58.100 0.222 0.000 1.242 577 Y CB 0.172 38.813 38.460 0.303 0.000 1.126 577 Y HN -0.031 nan 8.280 nan 0.000 0.524 578 R N 1.140 121.890 120.500 0.417 0.000 2.105 578 R HA -0.183 4.154 4.340 -0.005 0.000 0.239 578 R C 1.383 177.679 176.300 -0.008 0.000 1.135 578 R CA 1.779 58.037 56.100 0.262 0.000 0.967 578 R CB 0.166 30.479 30.300 0.022 0.000 0.861 578 R HN 0.323 nan 8.270 nan 0.000 0.442 579 K N -1.468 118.918 120.400 -0.023 0.000 2.276 579 K HA 0.047 4.364 4.320 -0.005 0.000 0.198 579 K C -0.162 176.386 176.600 -0.087 0.000 1.052 579 K CA 0.336 56.580 56.287 -0.073 0.000 0.984 579 K CB 0.504 32.974 32.500 -0.049 0.000 0.836 579 K HN 0.010 nan 8.250 nan 0.000 0.490 580 D N -1.247 119.123 120.400 -0.050 0.000 2.977 580 D HA 0.106 4.743 4.640 -0.005 0.000 0.220 580 D C -0.120 176.227 176.300 0.079 0.000 1.267 580 D CA -0.506 53.472 54.000 -0.037 0.000 0.884 580 D CB 0.957 41.785 40.800 0.047 0.000 1.667 580 D HN -0.216 nan 8.370 nan 0.000 0.536 581 F N 1.903 121.980 119.950 0.211 0.000 2.293 581 F HA 0.058 4.582 4.527 -0.005 0.000 0.300 581 F C 2.404 178.217 175.800 0.022 0.000 1.086 581 F CA 1.069 59.129 58.000 0.101 0.000 1.375 581 F CB -0.373 38.559 39.000 -0.113 0.000 1.045 581 F HN 0.494 nan 8.300 nan 0.000 0.516 582 A N -1.295 121.665 122.820 0.233 0.000 2.123 582 A HA 0.049 4.366 4.320 -0.005 0.000 0.214 582 A C 0.958 178.648 177.584 0.177 0.000 1.152 582 A CA 0.597 52.714 52.037 0.133 0.000 0.728 582 A CB -0.065 18.983 19.000 0.081 0.000 0.814 582 A HN -0.054 nan 8.150 nan 0.000 0.464 583 K N 1.362 121.891 120.400 0.214 0.000 2.579 583 K HA 0.317 4.634 4.320 -0.005 0.000 0.225 583 K C -3.192 173.533 176.600 0.209 0.000 0.992 583 K CA -1.978 54.418 56.287 0.181 0.000 1.018 583 K CB 1.634 34.198 32.500 0.107 0.000 1.249 583 K HN 0.173 nan 8.250 nan 0.000 0.489 584 P HA 0.191 nan 4.420 nan 0.000 0.271 584 P C -0.615 176.773 177.300 0.147 0.000 1.216 584 P CA -0.028 63.165 63.100 0.156 0.000 0.771 584 P CB 1.259 33.025 31.700 0.110 0.000 0.864 585 E N 0.533 120.724 120.200 -0.014 0.000 2.340 585 E HA 0.559 4.906 4.350 -0.005 0.000 0.273 585 E C -0.628 175.615 176.600 -0.595 0.000 0.891 585 E CA -1.163 55.038 56.400 -0.332 0.000 0.757 585 E CB 2.405 31.995 29.700 -0.183 0.000 1.231 585 E HN 0.476 nan 8.360 nan 0.000 0.439 586 A N 2.722 124.879 122.820 -1.104 0.000 2.445 586 A HA 0.294 4.611 4.320 -0.005 0.000 0.242 586 A C -0.191 177.241 177.584 -0.254 0.000 1.075 586 A CA -0.044 51.525 52.037 -0.780 0.000 0.777 586 A CB 0.153 18.735 19.000 -0.697 0.000 1.013 586 A HN 0.523 nan 8.150 nan 0.000 0.493 587 L N 0.939 122.125 121.223 -0.062 0.000 2.375 587 L HA 0.297 4.634 4.340 -0.005 0.000 0.271 587 L C 0.451 177.332 176.870 0.017 0.000 1.107 587 L CA -0.672 54.188 54.840 0.034 0.000 0.806 587 L CB 1.067 43.225 42.059 0.165 0.000 1.146 587 L HN 0.801 nan 8.230 nan 0.000 0.447 588 Q N 4.189 124.002 119.800 0.021 0.000 2.307 588 Q HA 0.229 4.566 4.340 -0.005 0.000 0.261 588 Q C -2.361 173.668 176.000 0.048 0.000 1.051 588 Q CA -1.478 54.334 55.803 0.015 0.000 0.911 588 Q CB 0.824 29.565 28.738 0.004 0.000 1.227 588 Q HN 0.156 nan 8.270 nan 0.000 0.418 589 P HA -0.024 nan 4.420 nan 0.000 0.266 589 P C -0.646 176.687 177.300 0.055 0.000 1.195 589 P CA 0.314 63.448 63.100 0.056 0.000 0.768 589 P CB 0.523 32.248 31.700 0.042 0.000 0.838 590 D N -1.345 119.097 120.400 0.070 0.000 3.067 590 D HA -0.211 4.426 4.640 -0.005 0.000 0.216 590 D C 0.105 176.441 176.300 0.060 0.000 1.162 590 D CA 1.595 55.633 54.000 0.064 0.000 0.960 590 D CB -1.308 39.519 40.800 0.045 0.000 1.129 590 D HN 0.533 nan 8.370 nan 0.000 0.408 591 A N 0.480 123.338 122.820 0.063 0.000 2.290 591 A HA 0.516 4.833 4.320 -0.005 0.000 0.310 591 A C 0.525 178.147 177.584 0.064 0.000 1.202 591 A CA -0.146 51.918 52.037 0.046 0.000 0.837 591 A CB 0.842 19.860 19.000 0.030 0.000 1.139 591 A HN -0.009 nan 8.150 nan 0.000 0.509 592 T N 3.946 118.525 114.554 0.041 0.000 2.752 592 T HA 0.423 4.770 4.350 -0.005 0.000 0.295 592 T C -0.034 174.703 174.700 0.062 0.000 0.923 592 T CA 0.525 62.661 62.100 0.059 0.000 1.112 592 T CB -0.491 68.376 68.868 -0.001 0.000 0.884 592 T HN 0.421 nan 8.240 nan 0.000 0.525 593 L N 2.704 123.961 121.223 0.057 0.000 2.333 593 L HA 0.455 4.792 4.340 -0.005 0.000 0.269 593 L C 0.420 177.176 176.870 -0.189 0.000 1.010 593 L CA -1.096 53.691 54.840 -0.089 0.000 0.818 593 L CB 1.729 43.649 42.059 -0.230 0.000 1.306 593 L HN 0.643 nan 8.230 nan 0.000 0.430 594 H N 1.739 120.548 119.070 -0.436 0.000 2.552 594 H HA 0.354 4.907 4.556 -0.005 0.000 0.311 594 H C -1.598 173.323 175.328 -0.679 0.000 1.071 594 H CA -0.494 55.177 56.048 -0.628 0.000 1.307 594 H CB 0.715 30.201 29.762 -0.460 0.000 1.416 594 H HN 0.415 nan 8.280 nan 0.000 0.464 595 Y N 3.151 123.121 120.300 -0.551 0.000 2.393 595 Y HA 0.215 4.762 4.550 -0.005 0.000 0.341 595 Y C -0.396 175.176 175.900 -0.546 0.000 0.988 595 Y CA -0.838 56.940 58.100 -0.537 0.000 1.078 595 Y CB 1.609 39.802 38.460 -0.445 0.000 1.203 595 Y HN 0.690 nan 8.280 nan 0.000 0.453 596 H N 4.341 123.149 119.070 -0.437 0.000 3.108 596 H HA 0.551 5.104 4.556 -0.005 0.000 0.329 596 H C -1.713 173.538 175.328 -0.128 0.000 0.978 596 H CA -1.083 54.742 56.048 -0.372 0.000 1.413 596 H CB 0.577 30.074 29.762 -0.441 0.000 1.670 596 H HN 0.514 nan 8.280 nan 0.000 0.512 597 F N 1.142 120.839 119.950 -0.422 0.000 2.631 597 F HA 0.533 5.057 4.527 -0.005 0.000 0.308 597 F C -0.680 175.073 175.800 -0.079 0.000 1.097 597 F CA -1.139 56.734 58.000 -0.212 0.000 0.952 597 F CB 0.932 39.697 39.000 -0.392 0.000 1.307 597 F HN 0.384 nan 8.300 nan 0.000 0.450 598 T N 0.924 115.653 114.554 0.292 0.000 2.904 598 T HA 0.693 5.040 4.350 -0.005 0.000 0.290 598 T C -0.358 174.571 174.700 0.382 0.000 1.018 598 T CA -0.606 61.625 62.100 0.217 0.000 1.075 598 T CB 1.234 70.251 68.868 0.249 0.000 0.986 598 T HN 0.710 nan 8.240 nan 0.000 0.523 599 L N 1.756 123.100 121.223 0.202 0.000 2.304 599 L HA 0.542 4.880 4.340 -0.005 0.000 0.268 599 L C -2.239 174.735 176.870 0.173 0.000 1.010 599 L CA -3.084 51.899 54.840 0.238 0.000 0.813 599 L CB 1.318 43.454 42.059 0.127 0.000 1.315 599 L HN 0.423 nan 8.230 nan 0.000 0.445 600 P HA -0.002 nan 4.420 nan 0.000 0.266 600 P C -0.782 176.530 177.300 0.020 0.000 1.193 600 P CA -0.129 63.023 63.100 0.086 0.000 0.770 600 P CB 0.420 32.164 31.700 0.072 0.000 0.836 601 A N 2.346 125.160 122.820 -0.011 0.000 2.445 601 A HA 0.449 4.766 4.320 -0.005 0.000 0.242 601 A C 0.188 177.738 177.584 -0.057 0.000 1.075 601 A CA -0.019 52.023 52.037 0.007 0.000 0.777 601 A CB -0.269 18.775 19.000 0.073 0.000 1.013 601 A HN 0.458 nan 8.150 nan 0.000 0.493 602 V N -0.479 119.433 119.914 -0.004 0.000 2.914 602 V HA 0.854 4.971 4.120 -0.005 0.000 0.314 602 V C -0.562 175.543 176.094 0.020 0.000 1.084 602 V CA -0.846 61.423 62.300 -0.052 0.000 0.963 602 V CB 2.160 33.975 31.823 -0.013 0.000 1.025 602 V HN 0.883 nan 8.190 nan 0.000 0.432 603 N N 0.830 119.508 118.700 -0.036 0.000 2.732 603 N HA 0.376 5.113 4.740 -0.005 0.000 0.235 603 N C -1.229 174.266 175.510 -0.025 0.000 1.466 603 N CA -0.176 52.877 53.050 0.005 0.000 0.751 603 N CB 0.364 38.821 38.487 -0.050 0.000 1.317 603 N HN 1.128 nan 8.380 nan 0.000 0.525 604 H N -0.513 118.468 119.070 -0.148 0.000 2.907 604 H HA 0.788 5.341 4.556 -0.005 0.000 0.361 604 H C -1.340 173.843 175.328 -0.242 0.000 1.194 604 H CA -0.679 55.218 56.048 -0.252 0.000 1.152 604 H CB 1.751 31.286 29.762 -0.378 0.000 1.867 604 H HN -0.062 nan 8.280 nan 0.000 0.561 605 V N 3.244 122.612 119.914 -0.911 0.000 2.524 605 V HA 0.234 4.351 4.120 -0.005 0.000 0.297 605 V C -1.037 174.630 176.094 -0.711 0.000 1.035 605 V CA -0.639 61.337 62.300 -0.540 0.000 0.867 605 V CB 1.056 32.668 31.823 -0.350 0.000 1.004 605 V HN 0.583 nan 8.190 nan 0.000 0.426 606 F N 3.937 123.782 119.950 -0.176 0.000 2.405 606 F HA 0.647 5.172 4.527 -0.005 0.000 0.358 606 F C 1.022 176.699 175.800 -0.206 0.000 1.151 606 F CA -0.090 57.836 58.000 -0.123 0.000 1.161 606 F CB 0.760 39.810 39.000 0.083 0.000 1.245 606 F HN 0.594 nan 8.300 nan 0.000 0.545 607 A N 4.146 126.754 122.820 -0.355 0.000 2.267 607 A HA 0.376 4.693 4.320 -0.005 0.000 0.271 607 A C 0.377 177.996 177.584 0.059 0.000 1.131 607 A CA -0.803 51.125 52.037 -0.181 0.000 0.818 607 A CB 0.384 19.231 19.000 -0.255 0.000 1.118 607 A HN 0.668 nan 8.150 nan 0.000 0.501 608 K N -0.469 119.991 120.400 0.101 0.000 2.448 608 K HA 0.341 4.658 4.320 -0.005 0.000 0.278 608 K C 1.062 177.799 176.600 0.229 0.000 1.009 608 K CA 1.099 57.471 56.287 0.142 0.000 0.995 608 K CB 0.177 32.730 32.500 0.090 0.000 0.917 608 K HN 1.328 nan 8.250 nan 0.000 0.481 609 G N 1.752 110.667 108.800 0.192 0.000 2.258 609 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.233 609 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.233 609 G C 0.133 175.117 174.900 0.139 0.000 1.006 609 G CA -0.338 44.849 45.100 0.144 0.000 0.620 609 G HN 0.746 nan 8.290 nan 0.000 0.511 610 H N 0.400 119.535 119.070 0.108 0.000 2.505 610 H HA 0.682 5.235 4.556 -0.005 0.000 0.358 610 H C 0.512 175.921 175.328 0.135 0.000 1.304 610 H CA -0.096 56.040 56.048 0.147 0.000 1.393 610 H CB 0.842 30.737 29.762 0.222 0.000 1.591 610 H HN 0.256 nan 8.280 nan 0.000 0.595 611 R N 0.263 120.926 120.500 0.272 0.000 2.837 611 R HA 0.458 4.795 4.340 -0.005 0.000 0.271 611 R C -0.768 175.609 176.300 0.130 0.000 0.993 611 R CA -0.824 55.365 56.100 0.149 0.000 0.931 611 R CB 1.969 32.322 30.300 0.088 0.000 1.206 611 R HN 0.404 nan 8.270 nan 0.000 0.474 612 I N 2.324 122.860 120.570 -0.058 0.000 2.359 612 I HA 0.401 4.568 4.170 -0.005 0.000 0.294 612 I C -0.073 175.993 176.117 -0.085 0.000 0.987 612 I CA -0.406 60.750 61.300 -0.240 0.000 1.225 612 I CB 1.624 39.281 38.000 -0.571 0.000 1.366 612 I HN 0.418 nan 8.210 nan 0.000 0.466 613 M N 6.641 126.239 119.600 -0.004 0.000 2.591 613 M HA 0.715 5.192 4.480 -0.005 0.000 0.306 613 M C -1.986 174.342 176.300 0.046 0.000 1.190 613 M CA -0.598 54.726 55.300 0.039 0.000 0.889 613 M CB 2.432 35.076 32.600 0.075 0.000 1.728 613 M HN 0.316 nan 8.290 nan 0.000 0.458 614 V N 3.135 123.097 119.914 0.080 0.000 2.638 614 V HA 0.467 4.584 4.120 -0.005 0.000 0.306 614 V C -1.112 175.075 176.094 0.155 0.000 1.052 614 V CA -0.576 61.777 62.300 0.087 0.000 0.885 614 V CB 2.076 33.916 31.823 0.029 0.000 0.999 614 V HN 0.884 nan 8.190 nan 0.000 0.424 615 Q N 4.129 123.995 119.800 0.110 0.000 2.340 615 Q HA 0.718 5.055 4.340 -0.005 0.000 0.268 615 Q C -1.402 174.635 176.000 0.061 0.000 1.031 615 Q CA -0.530 55.326 55.803 0.088 0.000 0.804 615 Q CB 3.101 31.868 28.738 0.048 0.000 1.286 615 Q HN 0.646 nan 8.270 nan 0.000 0.448 616 I N 2.603 123.205 120.570 0.054 0.000 2.545 616 I HA 0.381 4.548 4.170 -0.005 0.000 0.292 616 I C -0.411 175.627 176.117 -0.132 0.000 1.040 616 I CA -0.574 60.753 61.300 0.046 0.000 1.068 616 I CB 1.898 40.011 38.000 0.188 0.000 1.251 616 I HN 0.620 nan 8.210 nan 0.000 0.424 617 Q N 2.796 122.544 119.800 -0.087 0.000 2.648 617 Q HA 0.536 4.873 4.340 -0.005 0.000 0.300 617 Q C -1.271 174.753 176.000 0.040 0.000 0.954 617 Q CA -0.901 54.810 55.803 -0.154 0.000 0.757 617 Q CB 1.954 30.597 28.738 -0.157 0.000 1.482 617 Q HN 0.406 nan 8.270 nan 0.000 0.437 618 S N 0.098 115.845 115.700 0.079 0.000 2.730 618 S HA 0.283 4.750 4.470 -0.005 0.000 0.244 618 S C -0.619 173.965 174.600 -0.027 0.000 1.022 618 S CA 0.307 58.481 58.200 -0.043 0.000 1.014 618 S CB 0.419 63.542 63.200 -0.128 0.000 0.963 618 S HN 0.623 nan 8.310 nan 0.000 0.540 619 S N -0.277 115.453 115.700 0.050 0.000 2.596 619 S HA 0.768 5.235 4.470 -0.005 0.000 0.270 619 S C -2.070 172.728 174.600 0.329 0.000 1.155 619 S CA -0.678 57.623 58.200 0.169 0.000 0.827 619 S CB 1.622 64.918 63.200 0.161 0.000 1.130 619 S HN 0.237 nan 8.310 nan 0.000 0.467 620 W N 1.669 123.113 121.300 0.240 0.000 1.521 620 W HA 0.465 5.122 4.660 -0.005 0.000 0.317 620 W C -2.111 174.576 176.519 0.280 0.000 1.002 620 W CA -1.593 55.921 57.345 0.281 0.000 1.040 620 W CB 0.612 30.237 29.460 0.275 0.000 1.072 620 W HN 0.678 nan 8.180 nan 0.000 0.340 621 F N 5.030 125.162 119.950 0.304 0.000 2.425 621 F HA 0.637 5.161 4.527 -0.005 0.000 0.331 621 F C -1.204 174.745 175.800 0.247 0.000 1.085 621 F CA -2.518 55.565 58.000 0.139 0.000 1.028 621 F CB 1.753 40.796 39.000 0.072 0.000 1.177 621 F HN -0.096 nan 8.300 nan 0.000 0.487 622 P HA -0.010 nan 4.420 nan 0.000 0.257 622 P C 1.458 178.218 177.300 -0.900 0.000 1.281 622 P CA 0.319 62.618 63.100 -1.335 0.000 0.826 622 P CB 0.233 31.229 31.700 -1.174 0.000 1.237 623 L N -0.050 120.610 121.223 -0.938 0.000 1.990 623 L HA -0.080 4.257 4.340 -0.005 0.000 0.213 623 L C 0.361 176.628 176.870 -1.005 0.000 1.072 623 L CA 1.815 55.955 54.840 -1.168 0.000 0.755 623 L CB -1.337 39.508 42.059 -2.023 0.000 0.889 623 L HN -0.110 nan 8.230 nan 0.000 0.432 624 Y N 0.621 120.659 120.300 -0.438 0.000 2.341 624 Y HA 0.319 4.866 4.550 -0.005 0.000 0.337 624 Y C 0.186 176.071 175.900 -0.024 0.000 1.014 624 Y CA -1.884 56.094 58.100 -0.204 0.000 1.111 624 Y CB 0.463 38.919 38.460 -0.005 0.000 1.194 624 Y HN 0.242 nan 8.280 nan 0.000 0.462 625 D N 2.020 122.540 120.400 0.200 0.000 2.378 625 D HA 0.035 4.672 4.640 -0.005 0.000 0.238 625 D C -0.425 176.105 176.300 0.383 0.000 1.180 625 D CA -0.351 53.857 54.000 0.346 0.000 0.895 625 D CB 0.672 41.728 40.800 0.427 0.000 1.192 625 D HN 0.473 nan 8.370 nan 0.000 0.438 626 R N 0.890 121.640 120.500 0.417 0.000 2.438 626 R HA 0.171 4.508 4.340 -0.005 0.000 0.287 626 R C 0.471 176.927 176.300 0.260 0.000 1.077 626 R CA -0.664 55.615 56.100 0.300 0.000 1.034 626 R CB 0.340 30.759 30.300 0.198 0.000 0.993 626 R HN 0.436 nan 8.270 nan 0.000 0.459 627 N N 3.794 122.578 118.700 0.141 0.000 2.442 627 N HA 0.051 4.788 4.740 -0.005 0.000 0.265 627 N C -1.835 173.690 175.510 0.026 0.000 1.138 627 N CA -1.799 51.276 53.050 0.042 0.000 0.956 627 N CB 1.306 39.776 38.487 -0.028 0.000 1.067 627 N HN 0.286 nan 8.380 nan 0.000 0.474 628 P HA -0.089 nan 4.420 nan 0.000 0.225 628 P C -0.318 176.918 177.300 -0.108 0.000 1.148 628 P CA 0.971 63.895 63.100 -0.292 0.000 0.779 628 P CB 0.208 31.546 31.700 -0.604 0.000 0.780 629 Q N -2.854 116.903 119.800 -0.072 0.000 2.493 629 Q HA -0.203 4.134 4.340 -0.005 0.000 0.260 629 Q C 0.098 176.090 176.000 -0.013 0.000 0.905 629 Q CA 0.829 56.609 55.803 -0.038 0.000 1.140 629 Q CB -1.746 26.976 28.738 -0.027 0.000 1.435 629 Q HN 0.329 nan 8.270 nan 0.000 0.581 630 K N 0.268 120.650 120.400 -0.030 0.000 2.535 630 K HA 0.407 4.724 4.320 -0.005 0.000 0.250 630 K C -1.177 175.436 176.600 0.021 0.000 0.948 630 K CA -0.749 55.542 56.287 0.007 0.000 0.796 630 K CB 0.992 33.472 32.500 -0.034 0.000 1.216 630 K HN -0.004 nan 8.250 nan 0.000 0.432 631 F N 5.317 125.235 119.950 -0.053 0.000 2.543 631 F HA 0.219 4.743 4.527 -0.005 0.000 0.375 631 F C -0.378 175.387 175.800 -0.058 0.000 1.075 631 F CA 0.333 58.300 58.000 -0.056 0.000 1.225 631 F CB 0.589 39.566 39.000 -0.038 0.000 1.099 631 F HN 0.233 nan 8.300 nan 0.000 0.561 632 V N 4.485 124.032 119.914 -0.611 0.000 2.962 632 V HA 0.505 4.623 4.120 -0.005 0.000 0.313 632 V C -2.312 173.375 176.094 -0.678 0.000 1.099 632 V CA -1.852 60.181 62.300 -0.444 0.000 0.971 632 V CB 1.483 33.146 31.823 -0.266 0.000 1.028 632 V HN 0.527 nan 8.190 nan 0.000 0.430 633 P HA -0.066 nan 4.420 nan 0.000 0.215 633 P C 0.163 177.304 177.300 -0.265 0.000 1.153 633 P CA 1.479 64.393 63.100 -0.310 0.000 0.853 633 P CB 0.117 31.741 31.700 -0.127 0.000 0.788 634 N N -1.139 117.440 118.700 -0.201 0.000 2.519 634 N HA 0.183 4.920 4.740 -0.005 0.000 0.286 634 N C 0.585 176.020 175.510 -0.125 0.000 1.079 634 N CA -0.399 52.567 53.050 -0.141 0.000 0.878 634 N CB 0.799 39.232 38.487 -0.090 0.000 1.375 634 N HN -0.201 nan 8.380 nan 0.000 0.514 635 I N 2.292 122.753 120.570 -0.182 0.000 2.454 635 I HA -0.215 3.952 4.170 -0.005 0.000 0.254 635 I C 1.379 177.493 176.117 -0.005 0.000 1.156 635 I CA 1.047 62.263 61.300 -0.140 0.000 1.433 635 I CB -0.148 37.759 38.000 -0.155 0.000 1.082 635 I HN 0.484 nan 8.210 nan 0.000 0.432 636 F N 0.987 120.993 119.950 0.092 0.000 2.161 636 F HA -0.245 4.279 4.527 -0.005 0.000 0.300 636 F C 1.612 177.547 175.800 0.226 0.000 1.089 636 F CA 0.936 59.049 58.000 0.188 0.000 1.282 636 F CB -0.146 38.942 39.000 0.148 0.000 1.010 636 F HN 0.124 nan 8.300 nan 0.000 0.485 637 D N 0.469 121.058 120.400 0.316 0.000 2.395 637 D HA 0.197 4.834 4.640 -0.005 0.000 0.226 637 D C 0.536 176.927 176.300 0.152 0.000 1.146 637 D CA 0.139 54.287 54.000 0.247 0.000 0.830 637 D CB -0.268 40.652 40.800 0.200 0.000 0.958 637 D HN 0.040 nan 8.370 nan 0.000 0.501 638 A N 0.840 123.741 122.820 0.134 0.000 2.483 638 A HA 0.178 4.496 4.320 -0.005 0.000 0.238 638 A C 0.645 178.325 177.584 0.160 0.000 1.070 638 A CA 0.165 52.224 52.037 0.036 0.000 0.770 638 A CB 0.612 19.531 19.000 -0.134 0.000 1.008 638 A HN -0.009 nan 8.150 nan 0.000 0.497 639 K N 2.200 122.665 120.400 0.107 0.000 2.123 639 K HA 0.383 4.700 4.320 -0.005 0.000 0.248 639 K C -1.982 174.780 176.600 0.271 0.000 0.969 639 K CA -1.846 54.540 56.287 0.166 0.000 0.882 639 K CB 0.984 33.539 32.500 0.092 0.000 1.080 639 K HN 0.287 nan 8.250 nan 0.000 0.441 640 P HA -0.246 nan 4.420 nan 0.000 0.216 640 P C 0.770 178.217 177.300 0.246 0.000 1.150 640 P CA 1.402 64.650 63.100 0.246 0.000 0.843 640 P CB 0.114 31.881 31.700 0.113 0.000 0.787 641 A N -0.422 122.486 122.820 0.148 0.000 2.015 641 A HA -0.177 4.140 4.320 -0.005 0.000 0.219 641 A C 1.817 179.450 177.584 0.081 0.000 1.163 641 A CA 1.702 53.799 52.037 0.100 0.000 0.646 641 A CB -1.168 17.869 19.000 0.062 0.000 0.806 641 A HN 0.093 nan 8.150 nan 0.000 0.448 642 D N -1.254 119.174 120.400 0.047 0.000 2.264 642 D HA -0.029 4.608 4.640 -0.005 0.000 0.208 642 D C -0.263 175.948 176.300 -0.147 0.000 0.966 642 D CA 0.617 54.564 54.000 -0.089 0.000 0.864 642 D CB -0.284 40.387 40.800 -0.215 0.000 0.933 642 D HN 0.562 nan 8.370 nan 0.000 0.499 643 Y N 0.971 121.277 120.300 0.011 0.000 2.537 643 Y HA 0.199 4.746 4.550 -0.005 0.000 0.339 643 Y C 0.751 176.652 175.900 0.002 0.000 1.066 643 Y CA 0.093 58.193 58.100 0.001 0.000 1.357 643 Y CB 0.539 38.993 38.460 -0.010 0.000 1.175 643 Y HN -0.332 nan 8.280 nan 0.000 0.525 644 T N 2.854 117.467 114.554 0.098 0.000 2.876 644 T HA 0.457 4.804 4.350 -0.005 0.000 0.289 644 T C -0.397 174.340 174.700 0.062 0.000 1.014 644 T CA -0.872 61.268 62.100 0.067 0.000 0.986 644 T CB 1.511 70.399 68.868 0.034 0.000 1.021 644 T HN 0.212 nan 8.240 nan 0.000 0.458 645 V N 1.993 121.943 119.914 0.059 0.000 2.686 645 V HA 0.664 4.781 4.120 -0.005 0.000 0.295 645 V C 0.426 176.542 176.094 0.037 0.000 1.055 645 V CA -0.216 62.117 62.300 0.054 0.000 1.050 645 V CB 0.802 32.662 31.823 0.061 0.000 0.984 645 V HN 1.167 nan 8.190 nan 0.000 0.482 646 A N 3.201 126.036 122.820 0.024 0.000 2.572 646 A HA 0.757 5.074 4.320 -0.005 0.000 0.295 646 A C -0.407 177.167 177.584 -0.016 0.000 1.072 646 A CA -0.591 51.449 52.037 0.005 0.000 0.691 646 A CB 1.852 20.846 19.000 -0.010 0.000 1.291 646 A HN 0.658 nan 8.150 nan 0.000 0.404 647 T N 2.954 117.498 114.554 -0.016 0.000 2.749 647 T HA 0.489 4.836 4.350 -0.005 0.000 0.287 647 T C -0.542 174.113 174.700 -0.075 0.000 0.970 647 T CA -0.315 61.760 62.100 -0.042 0.000 0.980 647 T CB 0.750 69.618 68.868 -0.000 0.000 0.924 647 T HN 0.552 nan 8.240 nan 0.000 0.456 648 Q N 1.877 121.532 119.800 -0.241 0.000 2.245 648 Q HA 0.611 4.948 4.340 -0.005 0.000 0.256 648 Q C -0.666 175.241 176.000 -0.156 0.000 0.942 648 Q CA -0.594 55.070 55.803 -0.232 0.000 0.896 648 Q CB 2.030 30.360 28.738 -0.680 0.000 1.272 648 Q HN 0.540 nan 8.270 nan 0.000 0.442 649 S N 1.915 117.654 115.700 0.065 0.000 2.594 649 S HA 0.562 5.029 4.470 -0.005 0.000 0.296 649 S C -0.473 174.221 174.600 0.156 0.000 1.124 649 S CA -0.585 57.681 58.200 0.111 0.000 1.011 649 S CB 0.724 63.984 63.200 0.099 0.000 1.016 649 S HN 0.372 nan 8.310 nan 0.000 0.485 650 I N 2.980 123.676 120.570 0.210 0.000 2.312 650 I HA 0.330 4.498 4.170 -0.005 0.000 0.290 650 I C 0.187 176.413 176.117 0.182 0.000 1.008 650 I CA -0.358 61.064 61.300 0.203 0.000 1.226 650 I CB 0.607 38.775 38.000 0.280 0.000 1.371 650 I HN 0.630 nan 8.210 nan 0.000 0.468 651 H N 5.227 124.337 119.070 0.067 0.000 2.511 651 H HA 0.552 5.105 4.556 -0.005 0.000 0.346 651 H C -0.665 174.663 175.328 -0.001 0.000 1.128 651 H CA -0.091 55.940 56.048 -0.030 0.000 1.342 651 H CB 0.594 30.329 29.762 -0.044 0.000 1.470 651 H HN 0.748 nan 8.280 nan 0.000 0.546 652 H N 1.501 120.422 119.070 -0.248 0.000 2.821 652 H HA 0.620 5.173 4.556 -0.005 0.000 0.373 652 H C 0.269 175.517 175.328 -0.134 0.000 1.165 652 H CA -0.738 55.231 56.048 -0.131 0.000 1.154 652 H CB 1.229 30.901 29.762 -0.149 0.000 1.765 652 H HN 1.002 nan 8.280 nan 0.000 0.549 653 G N -0.022 108.801 108.800 0.038 0.000 2.828 653 G HA2 0.290 4.247 3.960 -0.005 0.000 0.463 653 G HA3 0.290 4.247 3.960 -0.005 0.000 0.463 653 G C 0.576 175.513 174.900 0.063 0.000 1.394 653 G CA 0.456 45.559 45.100 0.005 0.000 0.862 653 G HN 2.133 nan 8.290 nan 0.000 0.540 654 G N -0.513 108.354 108.800 0.113 0.000 2.582 654 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.288 654 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.288 654 G C 0.999 175.916 174.900 0.028 0.000 1.247 654 G CA 1.305 46.435 45.100 0.050 0.000 0.972 654 G HN 1.590 nan 8.290 nan 0.000 0.557 655 K N 1.037 121.358 120.400 -0.131 0.000 2.418 655 K HA 0.143 4.460 4.320 -0.005 0.000 0.195 655 K C 1.029 177.304 176.600 -0.541 0.000 1.035 655 K CA 1.063 57.211 56.287 -0.231 0.000 1.003 655 K CB 0.295 32.665 32.500 -0.216 0.000 0.793 655 K HN 0.543 nan 8.250 nan 0.000 0.494 656 E N 0.937 120.724 120.200 -0.689 0.000 3.388 656 E HA 0.191 4.538 4.350 -0.005 0.000 0.214 656 E C -1.180 174.965 176.600 -0.758 0.000 1.040 656 E CA -0.373 55.156 56.400 -1.452 0.000 1.327 656 E CB 1.228 30.269 29.700 -1.098 0.000 1.243 656 E HN 0.137 nan 8.360 nan 0.000 0.444 657 A N 1.360 123.929 122.820 -0.418 0.000 2.437 657 A HA 0.188 4.505 4.320 -0.005 0.000 0.303 657 A C 0.472 178.169 177.584 0.187 0.000 1.324 657 A CA -0.169 51.831 52.037 -0.061 0.000 0.983 657 A CB -0.075 18.763 19.000 -0.269 0.000 1.142 657 A HN 0.096 nan 8.150 nan 0.000 0.541 658 T N 2.817 117.519 114.554 0.248 0.000 2.888 658 T HA 0.418 4.765 4.350 -0.005 0.000 0.301 658 T C 0.650 175.383 174.700 0.055 0.000 1.001 658 T CA 0.928 63.165 62.100 0.228 0.000 1.147 658 T CB 0.122 69.063 68.868 0.122 0.000 0.931 658 T HN 1.130 nan 8.240 nan 0.000 0.541 659 S N 2.417 118.097 115.700 -0.032 0.000 2.625 659 S HA 0.670 5.137 4.470 -0.005 0.000 0.271 659 S C -1.378 173.091 174.600 -0.217 0.000 1.161 659 S CA -1.125 56.955 58.200 -0.200 0.000 0.820 659 S CB 1.269 64.218 63.200 -0.418 0.000 1.137 659 S HN 0.427 nan 8.310 nan 0.000 0.470 660 I N 2.093 122.511 120.570 -0.252 0.000 2.339 660 I HA 0.320 4.487 4.170 -0.005 0.000 0.290 660 I C -0.560 175.432 176.117 -0.208 0.000 0.994 660 I CA -0.676 60.493 61.300 -0.219 0.000 1.191 660 I CB 1.122 39.016 38.000 -0.177 0.000 1.343 660 I HN 0.656 nan 8.210 nan 0.000 0.458 661 L N 7.063 128.177 121.223 -0.181 0.000 2.342 661 L HA 0.320 4.658 4.340 -0.005 0.000 0.285 661 L C 0.023 176.841 176.870 -0.087 0.000 1.095 661 L CA -0.177 54.586 54.840 -0.129 0.000 0.843 661 L CB 0.098 42.099 42.059 -0.097 0.000 1.201 661 L HN 0.345 nan 8.230 nan 0.000 0.445 662 L N 6.362 127.559 121.223 -0.044 0.000 2.334 662 L HA 0.368 4.705 4.340 -0.005 0.000 0.277 662 L C -1.787 175.090 176.870 0.012 0.000 1.075 662 L CA -1.718 53.128 54.840 0.010 0.000 0.804 662 L CB 1.432 43.537 42.059 0.077 0.000 1.174 662 L HN 0.371 nan 8.230 nan 0.000 0.438 663 P HA 0.091 nan 4.420 nan 0.000 0.231 663 P C -0.350 176.952 177.300 0.002 0.000 1.811 663 P CA -0.134 62.949 63.100 -0.030 0.000 1.051 663 P CB 0.171 31.830 31.700 -0.069 0.000 1.951 664 V N 3.518 123.441 119.914 0.014 0.000 2.637 664 V HA 0.155 4.272 4.120 -0.005 0.000 0.296 664 V C 1.063 177.145 176.094 -0.020 0.000 1.046 664 V CA 0.048 62.358 62.300 0.015 0.000 1.066 664 V CB 1.256 33.069 31.823 -0.017 0.000 0.968 664 V HN 0.329 nan 8.190 nan 0.000 0.483 665 V N 2.473 122.382 119.914 -0.007 0.000 3.040 665 V HA 0.695 4.812 4.120 -0.005 0.000 0.312 665 V C -0.430 175.660 176.094 -0.007 0.000 1.115 665 V CA -1.228 61.063 62.300 -0.016 0.000 0.998 665 V CB 1.908 33.724 31.823 -0.012 0.000 1.042 665 V HN 0.733 nan 8.190 nan 0.000 0.433 666 K N 0.000 120.396 120.400 -0.007 0.000 2.780 666 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 666 K CA 0.000 56.284 56.287 -0.004 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