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 3io8_1_C DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMSQSN RELVVDFLSY KLSQKGYSWS QXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXMAA VKQALREAGD DATA SEQUENCE EFELRYRRAF SDLTSQLHIT PGTAYQSFEQ VVNELFRDGV NWGRIVAFFS DATA SEQUENCE FGGALCVESV DKEMQVLVSR IAAWMATYLN DHLEPWIQEN GGWDTFVELY DATA SEQUENCE GN 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 -4 G C 0.000 174.895 174.900 -0.009 0.000 0.946 -4 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 -3 P HA 0.614 nan 4.420 nan 0.000 0.284 -3 P C -0.195 177.100 177.300 -0.007 0.000 1.253 -3 P CA -0.590 62.506 63.100 -0.007 0.000 0.800 -3 P CB 0.874 32.572 31.700 -0.005 0.000 0.961 -2 L N 1.225 122.443 121.223 -0.008 0.000 2.514 -2 L HA 0.232 4.577 4.340 0.008 0.000 0.280 -2 L C 1.344 178.210 176.870 -0.007 0.000 1.223 -2 L CA 0.119 54.954 54.840 -0.008 0.000 0.864 -2 L CB -0.087 41.967 42.059 -0.008 0.000 1.118 -2 L HN 0.657 nan 8.230 nan 0.000 0.494 -1 G N 1.297 110.092 108.800 -0.008 0.000 2.537 -1 G HA2 0.387 4.351 3.960 0.008 0.000 0.297 -1 G HA3 0.387 4.351 3.960 0.008 0.000 0.297 -1 G C -0.298 174.598 174.900 -0.006 0.000 1.310 -1 G CA -0.510 44.587 45.100 -0.006 0.000 1.027 -1 G HN 0.689 nan 8.290 nan 0.000 0.505 0 S N -0.263 115.435 115.700 -0.004 0.000 2.560 0 S HA 0.015 4.490 4.470 0.008 0.000 0.284 0 S C 1.405 176.001 174.600 -0.007 0.000 1.327 0 S CA -0.171 58.027 58.200 -0.004 0.000 1.055 0 S CB 1.168 64.368 63.200 -0.001 0.000 0.868 0 S HN 0.632 nan 8.310 nan 0.000 0.506 1 M N 2.509 122.104 119.600 -0.008 0.000 2.254 1 M HA -0.129 4.355 4.480 0.008 0.000 0.265 1 M C 2.024 178.318 176.300 -0.011 0.000 1.066 1 M CA 2.154 57.448 55.300 -0.010 0.000 1.123 1 M CB -0.818 31.776 32.600 -0.010 0.000 1.388 1 M HN 0.925 nan 8.290 nan 0.000 0.425 2 S N 0.052 115.747 115.700 -0.007 0.000 2.399 2 S HA -0.234 4.241 4.470 0.008 0.000 0.231 2 S C 1.784 176.380 174.600 -0.007 0.000 1.022 2 S CA 1.570 59.766 58.200 -0.006 0.000 0.983 2 S CB -0.531 62.669 63.200 -0.001 0.000 0.803 2 S HN 0.651 nan 8.310 nan 0.000 0.480 3 Q N 2.200 121.996 119.800 -0.006 0.000 2.212 3 Q HA 0.036 4.381 4.340 0.008 0.000 0.199 3 Q C 2.199 178.189 176.000 -0.016 0.000 0.950 3 Q CA 1.673 57.472 55.803 -0.007 0.000 0.863 3 Q CB -0.619 28.118 28.738 -0.002 0.000 0.944 3 Q HN 0.744 nan 8.270 nan 0.000 0.465 4 S N -0.009 115.681 115.700 -0.017 0.000 2.368 4 S HA -0.107 4.368 4.470 0.008 0.000 0.225 4 S C 1.622 176.206 174.600 -0.028 0.000 1.030 4 S CA 1.266 59.453 58.200 -0.023 0.000 0.999 4 S CB -0.496 62.691 63.200 -0.021 0.000 0.844 4 S HN 0.382 nan 8.310 nan 0.000 0.459 5 N N 1.399 120.084 118.700 -0.026 0.000 2.459 5 N HA 0.035 4.779 4.740 0.008 0.000 0.181 5 N C 1.745 177.235 175.510 -0.034 0.000 1.046 5 N CA 0.709 53.741 53.050 -0.030 0.000 0.904 5 N CB -0.371 38.101 38.487 -0.025 0.000 0.964 5 N HN 0.626 nan 8.380 nan 0.000 0.444 6 R N 0.917 121.399 120.500 -0.031 0.000 2.128 6 R HA 0.073 4.418 4.340 0.008 0.000 0.211 6 R C 1.739 178.001 176.300 -0.063 0.000 1.067 6 R CA 0.513 56.591 56.100 -0.036 0.000 1.010 6 R CB 0.079 30.370 30.300 -0.014 0.000 0.922 6 R HN 0.117 nan 8.270 nan 0.000 0.457 7 E N 0.480 120.647 120.200 -0.055 0.000 2.160 7 E HA -0.212 4.143 4.350 0.008 0.000 0.195 7 E C 1.819 178.367 176.600 -0.086 0.000 0.991 7 E CA 1.063 57.420 56.400 -0.072 0.000 0.810 7 E CB 0.047 29.718 29.700 -0.049 0.000 0.742 7 E HN 0.258 nan 8.360 nan 0.000 0.466 8 L N -0.195 120.989 121.223 -0.065 0.000 2.131 8 L HA -0.063 4.282 4.340 0.008 0.000 0.206 8 L C 2.085 178.929 176.870 -0.044 0.000 1.087 8 L CA 1.010 55.819 54.840 -0.051 0.000 0.767 8 L CB -0.192 41.841 42.059 -0.043 0.000 0.917 8 L HN -0.002 nan 8.230 nan 0.000 0.441 9 V N -0.949 118.925 119.914 -0.067 0.000 2.287 9 V HA -0.290 3.834 4.120 0.008 0.000 0.248 9 V C 2.512 178.534 176.094 -0.119 0.000 1.053 9 V CA 1.835 64.096 62.300 -0.065 0.000 1.027 9 V CB -0.558 31.224 31.823 -0.069 0.000 0.646 9 V HN 0.330 nan 8.190 nan 0.000 0.447 10 V N 0.516 120.271 119.914 -0.264 0.000 2.343 10 V HA -0.301 3.824 4.120 0.008 0.000 0.247 10 V C 2.432 178.295 176.094 -0.384 0.000 1.051 10 V CA 2.359 64.323 62.300 -0.561 0.000 1.036 10 V CB -0.713 30.712 31.823 -0.663 0.000 0.654 10 V HN 0.728 nan 8.190 nan 0.000 0.451 11 D N -0.402 119.882 120.400 -0.193 0.000 2.092 11 D HA -0.262 4.382 4.640 0.008 0.000 0.193 11 D C 2.125 178.419 176.300 -0.010 0.000 0.994 11 D CA 1.778 55.718 54.000 -0.100 0.000 0.828 11 D CB -0.087 40.676 40.800 -0.063 0.000 0.963 11 D HN 0.414 nan 8.370 nan 0.000 0.450 12 F N 1.243 121.142 119.950 -0.085 0.000 2.134 12 F HA -0.094 4.438 4.527 0.009 0.000 0.299 12 F C 2.384 178.207 175.800 0.039 0.000 1.097 12 F CA 1.013 59.012 58.000 -0.003 0.000 1.264 12 F CB -0.237 38.755 39.000 -0.015 0.000 1.001 12 F HN -0.057 nan 8.300 nan 0.000 0.479 13 L N -0.871 120.439 121.223 0.146 0.000 2.056 13 L HA -0.208 4.137 4.340 0.008 0.000 0.207 13 L C 2.499 179.398 176.870 0.049 0.000 1.078 13 L CA 1.385 56.283 54.840 0.097 0.000 0.749 13 L CB -0.995 41.100 42.059 0.060 0.000 0.901 13 L HN 0.098 nan 8.230 nan 0.000 0.433 14 S N -0.738 114.953 115.700 -0.015 0.000 2.356 14 S HA -0.249 4.226 4.470 0.008 0.000 0.223 14 S C 1.871 176.519 174.600 0.080 0.000 1.032 14 S CA 1.325 59.572 58.200 0.078 0.000 1.005 14 S CB -0.536 62.668 63.200 0.006 0.000 0.867 14 S HN 0.370 nan 8.310 nan 0.000 0.449 15 Y N 2.798 123.030 120.300 -0.114 0.000 2.114 15 Y HA -0.195 4.362 4.550 0.012 0.000 0.282 15 Y C 2.052 177.859 175.900 -0.155 0.000 1.165 15 Y CA 1.557 59.568 58.100 -0.149 0.000 1.148 15 Y CB -0.249 38.071 38.460 -0.234 0.000 0.972 15 Y HN 0.005 nan 8.280 nan 0.000 0.504 16 K N 0.173 120.426 120.400 -0.244 0.000 2.211 16 K HA -0.072 4.253 4.320 0.008 0.000 0.203 16 K C 2.156 178.701 176.600 -0.093 0.000 1.050 16 K CA 1.213 57.343 56.287 -0.260 0.000 0.945 16 K CB -0.563 31.818 32.500 -0.198 0.000 0.732 16 K HN 0.431 nan 8.250 nan 0.000 0.451 17 L N 1.002 122.236 121.223 0.018 0.000 2.131 17 L HA -0.083 4.262 4.340 0.008 0.000 0.206 17 L C 2.338 179.255 176.870 0.079 0.000 1.087 17 L CA 1.123 56.061 54.840 0.163 0.000 0.767 17 L CB -0.539 41.659 42.059 0.231 0.000 0.917 17 L HN 0.140 nan 8.230 nan 0.000 0.441 18 S N -0.910 114.782 115.700 -0.013 0.000 2.507 18 S HA -0.157 4.318 4.470 0.008 0.000 0.235 18 S C 1.696 176.204 174.600 -0.154 0.000 0.988 18 S CA 0.679 58.844 58.200 -0.058 0.000 0.944 18 S CB -0.120 63.062 63.200 -0.030 0.000 0.762 18 S HN 0.484 nan 8.310 nan 0.000 0.526 19 Q N 0.916 120.582 119.800 -0.224 0.000 2.036 19 Q HA 0.133 4.477 4.340 0.008 0.000 0.195 19 Q C 1.550 177.426 176.000 -0.207 0.000 0.971 19 Q CA 0.799 56.454 55.803 -0.246 0.000 0.826 19 Q CB -0.104 28.447 28.738 -0.312 0.000 0.896 19 Q HN 0.332 nan 8.270 nan 0.000 0.449 20 K N -0.139 120.139 120.400 -0.202 0.000 2.555 20 K HA 0.056 4.381 4.320 0.008 0.000 0.193 20 K C 0.864 177.102 176.600 -0.603 0.000 1.032 20 K CA 0.886 56.997 56.287 -0.294 0.000 1.004 20 K CB 0.168 32.588 32.500 -0.134 0.000 0.804 20 K HN 0.476 nan 8.250 nan 0.000 0.496 21 G N 0.353 108.858 108.800 -0.491 0.000 2.138 21 G HA2 -0.236 3.729 3.960 0.008 0.000 0.193 21 G HA3 -0.236 3.729 3.960 0.008 0.000 0.193 21 G C -0.358 174.264 174.900 -0.464 0.000 0.998 21 G CA -0.303 44.519 45.100 -0.465 0.000 0.668 21 G HN 0.190 nan 8.290 nan 0.000 0.516 22 Y N 0.671 120.960 120.300 -0.018 0.000 2.654 22 Y HA 0.832 5.379 4.550 -0.005 0.000 0.328 22 Y C 0.826 176.737 175.900 0.019 0.000 1.174 22 Y CA -0.952 57.149 58.100 0.001 0.000 1.293 22 Y CB 1.600 40.065 38.460 0.009 0.000 1.464 22 Y HN 0.682 nan 8.280 nan 0.000 0.559 23 S N -0.885 114.958 115.700 0.239 0.000 2.565 23 S HA 0.205 4.680 4.470 0.008 0.000 0.269 23 S C -0.514 174.210 174.600 0.207 0.000 1.153 23 S CA -1.036 57.276 58.200 0.187 0.000 0.835 23 S CB 1.100 64.378 63.200 0.130 0.000 1.122 23 S HN 0.948 nan 8.310 nan 0.000 0.462 24 W N 2.627 123.954 121.300 0.046 0.000 2.501 24 W HA 0.227 4.891 4.660 0.007 0.000 0.309 24 W C 0.305 176.839 176.519 0.026 0.000 1.165 24 W CA 1.324 58.688 57.345 0.033 0.000 1.381 24 W CB -0.505 28.975 29.460 0.033 0.000 1.142 24 W HN 0.942 nan 8.180 nan 0.000 0.509 25 S N 0.003 115.803 115.700 0.167 0.000 2.709 25 S HA 0.319 4.794 4.470 0.008 0.000 0.302 25 S C -0.306 174.340 174.600 0.076 0.000 1.127 25 S CA -0.813 57.408 58.200 0.034 0.000 0.905 25 S CB 2.297 65.571 63.200 0.123 0.000 1.151 25 S HN 0.299 nan 8.310 nan 0.000 0.510 84 A N 0.884 123.768 122.820 0.107 0.000 1.883 84 A HA 0.242 4.567 4.320 0.008 0.000 0.217 84 A C 2.154 179.793 177.584 0.093 0.000 1.186 84 A CA 2.994 55.107 52.037 0.127 0.000 0.624 84 A CB -1.347 17.804 19.000 0.252 0.000 0.822 84 A HN 0.888 nan 8.150 nan 0.000 0.444 85 A N -0.716 122.160 122.820 0.093 0.000 1.933 85 A HA -0.002 4.322 4.320 0.008 0.000 0.218 85 A C 2.207 179.839 177.584 0.081 0.000 1.175 85 A CA 1.868 53.953 52.037 0.081 0.000 0.628 85 A CB -0.827 18.222 19.000 0.081 0.000 0.814 85 A HN 0.428 nan 8.150 nan 0.000 0.444 86 V N -0.131 119.826 119.914 0.072 0.000 2.453 86 V HA -0.209 3.916 4.120 0.008 0.000 0.247 86 V C 2.370 178.488 176.094 0.040 0.000 1.048 86 V CA 2.100 64.456 62.300 0.094 0.000 1.049 86 V CB -0.627 31.174 31.823 -0.036 0.000 0.672 86 V HN 0.520 nan 8.190 nan 0.000 0.457 87 K N 0.001 120.391 120.400 -0.018 0.000 1.985 87 K HA -0.271 4.054 4.320 0.008 0.000 0.210 87 K C 2.324 178.925 176.600 0.001 0.000 1.047 87 K CA 1.969 58.233 56.287 -0.039 0.000 0.932 87 K CB -0.236 32.245 32.500 -0.033 0.000 0.716 87 K HN 0.301 nan 8.250 nan 0.000 0.439 88 Q N 0.614 120.436 119.800 0.036 0.000 2.119 88 Q HA -0.078 4.267 4.340 0.008 0.000 0.201 88 Q C 1.794 177.828 176.000 0.057 0.000 0.972 88 Q CA 1.761 57.596 55.803 0.053 0.000 0.847 88 Q CB -0.167 28.613 28.738 0.070 0.000 0.903 88 Q HN 0.340 nan 8.270 nan 0.000 0.433 89 A N -0.122 122.738 122.820 0.068 0.000 1.969 89 A HA -0.092 4.233 4.320 0.008 0.000 0.218 89 A C 1.906 179.564 177.584 0.122 0.000 1.169 89 A CA 1.280 53.355 52.037 0.064 0.000 0.635 89 A CB -0.637 18.380 19.000 0.027 0.000 0.810 89 A HN 0.472 nan 8.150 nan 0.000 0.445 90 L N -0.309 121.029 121.223 0.192 0.000 2.217 90 L HA -0.020 4.324 4.340 0.008 0.000 0.211 90 L C 2.254 179.158 176.870 0.055 0.000 1.107 90 L CA 1.453 56.405 54.840 0.187 0.000 0.783 90 L CB -0.485 41.553 42.059 -0.036 0.000 0.919 90 L HN 0.317 nan 8.230 nan 0.000 0.442 91 R N -0.156 120.364 120.500 0.034 0.000 2.061 91 R HA -0.134 4.211 4.340 0.008 0.000 0.230 91 R C 2.105 178.454 176.300 0.081 0.000 1.140 91 R CA 1.927 58.049 56.100 0.037 0.000 0.940 91 R CB -0.475 29.845 30.300 0.032 0.000 0.839 91 R HN 0.463 nan 8.270 nan 0.000 0.429 92 E N 0.657 120.908 120.200 0.086 0.000 2.110 92 E HA -0.175 4.180 4.350 0.008 0.000 0.193 92 E C 2.012 178.697 176.600 0.142 0.000 0.988 92 E CA 1.093 57.552 56.400 0.098 0.000 0.804 92 E CB -0.127 29.616 29.700 0.072 0.000 0.745 92 E HN 0.367 nan 8.360 nan 0.000 0.458 93 A N 1.240 124.157 122.820 0.162 0.000 1.845 93 A HA -0.116 4.209 4.320 0.008 0.000 0.215 93 A C 2.453 180.201 177.584 0.273 0.000 1.195 93 A CA 1.736 53.913 52.037 0.234 0.000 0.616 93 A CB -1.228 17.899 19.000 0.211 0.000 0.832 93 A HN 0.365 nan 8.150 nan 0.000 0.443 94 G N -1.395 107.542 108.800 0.228 0.000 2.776 94 G HA2 -0.014 3.951 3.960 0.008 0.000 0.209 94 G HA3 -0.014 3.951 3.960 0.008 0.000 0.209 94 G C 0.826 175.899 174.900 0.289 0.000 1.145 94 G CA 0.940 46.202 45.100 0.270 0.000 0.791 94 G HN 0.431 nan 8.290 nan 0.000 0.530 95 D N -0.177 120.356 120.400 0.222 0.000 2.305 95 D HA 0.018 4.662 4.640 0.008 0.000 0.206 95 D C 2.049 178.473 176.300 0.207 0.000 0.974 95 D CA 0.381 54.495 54.000 0.189 0.000 0.871 95 D CB 0.365 41.241 40.800 0.127 0.000 0.947 95 D HN 0.493 nan 8.370 nan 0.000 0.516 96 E N -0.579 119.768 120.200 0.245 0.000 2.140 96 E HA -0.062 4.293 4.350 0.008 0.000 0.191 96 E C 1.793 178.581 176.600 0.313 0.000 0.973 96 E CA 0.037 56.575 56.400 0.230 0.000 0.829 96 E CB -0.041 29.794 29.700 0.225 0.000 0.781 96 E HN 0.108 nan 8.360 nan 0.000 0.466 97 F N 2.278 122.402 119.950 0.290 0.000 2.120 97 F HA -0.247 4.284 4.527 0.007 0.000 0.300 97 F C 2.282 178.350 175.800 0.447 0.000 1.095 97 F CA 2.172 60.424 58.000 0.420 0.000 1.249 97 F CB 0.021 39.249 39.000 0.380 0.000 0.995 97 F HN 0.105 nan 8.300 nan 0.000 0.480 98 E N 0.054 120.536 120.200 0.470 0.000 2.208 98 E HA -0.196 4.158 4.350 0.008 0.000 0.193 98 E C 2.077 178.787 176.600 0.183 0.000 0.988 98 E CA 0.926 57.576 56.400 0.417 0.000 0.828 98 E CB -0.240 29.713 29.700 0.422 0.000 0.763 98 E HN 0.516 nan 8.360 nan 0.000 0.478 99 L N 1.152 122.438 121.223 0.105 0.000 2.023 99 L HA -0.021 4.323 4.340 0.008 0.000 0.205 99 L C 2.496 179.300 176.870 -0.110 0.000 1.073 99 L CA 1.434 56.282 54.840 0.014 0.000 0.745 99 L CB -0.293 41.779 42.059 0.020 0.000 0.900 99 L HN -0.033 nan 8.230 nan 0.000 0.435 100 R N -1.070 119.285 120.500 -0.241 0.000 2.109 100 R HA -0.158 4.187 4.340 0.008 0.000 0.227 100 R C 0.506 176.453 176.300 -0.589 0.000 1.132 100 R CA 1.922 57.683 56.100 -0.566 0.000 0.907 100 R CB -0.743 28.892 30.300 -1.109 0.000 0.825 100 R HN 0.290 nan 8.270 nan 0.000 0.432 101 Y N 1.284 121.430 120.300 -0.257 0.000 2.735 101 Y HA 0.129 4.683 4.550 0.007 0.000 0.354 101 Y C 1.278 176.950 175.900 -0.379 0.000 1.288 101 Y CA -0.469 57.409 58.100 -0.371 0.000 1.836 101 Y CB -0.120 37.968 38.460 -0.619 0.000 1.920 101 Y HN 0.012 nan 8.280 nan 0.000 0.438 102 R N 1.706 122.112 120.500 -0.158 0.000 2.075 102 R HA -0.051 4.293 4.340 0.008 0.000 0.230 102 R C 1.629 177.837 176.300 -0.154 0.000 1.140 102 R CA 1.511 57.553 56.100 -0.098 0.000 0.928 102 R CB 0.039 30.308 30.300 -0.051 0.000 0.834 102 R HN 0.248 nan 8.270 nan 0.000 0.429 103 R N 0.711 121.131 120.500 -0.133 0.000 2.343 103 R HA 0.090 4.435 4.340 0.008 0.000 0.202 103 R C 1.354 177.553 176.300 -0.169 0.000 1.023 103 R CA 0.755 56.792 56.100 -0.106 0.000 1.084 103 R CB -0.764 29.495 30.300 -0.068 0.000 0.956 103 R HN 0.347 nan 8.270 nan 0.000 0.478 104 A N 0.366 122.960 122.820 -0.376 0.000 2.072 104 A HA 0.045 4.369 4.320 0.008 0.000 0.216 104 A C 0.534 177.894 177.584 -0.373 0.000 1.156 104 A CA 0.418 52.172 52.037 -0.472 0.000 0.701 104 A CB -0.047 18.531 19.000 -0.702 0.000 0.816 104 A HN 0.172 nan 8.150 nan 0.000 0.458 105 F N 0.747 120.753 119.950 0.094 0.000 2.963 105 F HA 0.367 4.899 4.527 0.007 0.000 0.321 105 F C 0.335 176.178 175.800 0.071 0.000 1.234 105 F CA -0.990 57.075 58.000 0.109 0.000 1.296 105 F CB -0.279 38.795 39.000 0.123 0.000 0.981 105 F HN -0.154 nan 8.300 nan 0.000 0.507 106 S N 0.592 116.373 115.700 0.135 0.000 2.452 106 S HA 0.144 4.618 4.470 0.008 0.000 0.284 106 S C -0.126 174.522 174.600 0.080 0.000 1.171 106 S CA -0.609 57.643 58.200 0.087 0.000 1.064 106 S CB 0.346 63.566 63.200 0.033 0.000 0.967 106 S HN 0.310 nan 8.310 nan 0.000 0.484 107 D N 2.022 122.464 120.400 0.070 0.000 2.894 107 D HA -0.157 4.488 4.640 0.008 0.000 0.216 107 D C 0.789 177.122 176.300 0.055 0.000 1.245 107 D CA 0.394 54.422 54.000 0.047 0.000 0.728 107 D CB -0.843 39.967 40.800 0.015 0.000 0.924 107 D HN 0.527 nan 8.370 nan 0.000 0.395 108 L N -0.189 121.093 121.223 0.099 0.000 2.127 108 L HA -0.200 4.145 4.340 0.008 0.000 0.211 108 L C 2.555 179.472 176.870 0.079 0.000 1.089 108 L CA 1.436 56.354 54.840 0.130 0.000 0.757 108 L CB -0.413 41.761 42.059 0.191 0.000 0.899 108 L HN 0.224 nan 8.230 nan 0.000 0.434 109 T N -0.412 114.170 114.554 0.046 0.000 2.607 109 T HA -0.202 4.153 4.350 0.008 0.000 0.267 109 T C 2.024 176.702 174.700 -0.037 0.000 1.049 109 T CA 2.071 64.185 62.100 0.022 0.000 1.162 109 T CB -0.241 68.636 68.868 0.015 0.000 0.863 109 T HN 0.552 nan 8.240 nan 0.000 0.424 110 S N 0.807 116.460 115.700 -0.080 0.000 2.489 110 S HA 0.009 4.484 4.470 0.008 0.000 0.228 110 S C 2.003 176.397 174.600 -0.344 0.000 0.995 110 S CA 0.482 58.560 58.200 -0.203 0.000 0.934 110 S CB -0.277 62.847 63.200 -0.127 0.000 0.771 110 S HN 0.510 nan 8.310 nan 0.000 0.522 111 Q N 0.917 120.624 119.800 -0.155 0.000 2.049 111 Q HA 0.134 4.479 4.340 0.008 0.000 0.198 111 Q C 1.967 177.959 176.000 -0.014 0.000 0.971 111 Q CA 1.046 56.797 55.803 -0.087 0.000 0.833 111 Q CB -0.105 28.638 28.738 0.008 0.000 0.896 111 Q HN 0.547 nan 8.270 nan 0.000 0.434 112 L N -0.914 120.340 121.223 0.053 0.000 2.375 112 L HA 0.020 4.365 4.340 0.008 0.000 0.215 112 L C -0.088 176.967 176.870 0.308 0.000 1.108 112 L CA 0.339 55.291 54.840 0.185 0.000 0.830 112 L CB -0.015 42.147 42.059 0.171 0.000 0.959 112 L HN 0.454 nan 8.230 nan 0.000 0.457 113 H N 0.125 119.228 119.070 0.056 0.000 3.030 113 H HA -0.075 4.486 4.556 0.008 0.000 0.324 113 H C 0.185 175.547 175.328 0.058 0.000 1.323 113 H CA 0.390 56.467 56.048 0.048 0.000 1.207 113 H CB -1.889 27.895 29.762 0.036 0.000 1.442 113 H HN 0.395 nan 8.280 nan 0.000 0.443 114 I N -0.113 120.533 120.570 0.126 0.000 2.396 114 I HA 0.421 4.595 4.170 0.008 0.000 0.289 114 I C 0.717 176.896 176.117 0.103 0.000 1.056 114 I CA 0.277 61.652 61.300 0.124 0.000 1.365 114 I CB 1.391 39.461 38.000 0.118 0.000 1.407 114 I HN 0.264 nan 8.210 nan 0.000 0.509 115 T N 2.521 117.140 114.554 0.109 0.000 2.916 115 T HA 0.559 4.913 4.350 0.008 0.000 0.292 115 T C -2.112 172.653 174.700 0.108 0.000 1.064 115 T CA -1.887 60.268 62.100 0.091 0.000 1.011 115 T CB 1.964 70.880 68.868 0.079 0.000 1.152 115 T HN 0.362 nan 8.240 nan 0.000 0.510 116 P HA -0.012 nan 4.420 nan 0.000 0.218 116 P C 1.567 178.949 177.300 0.137 0.000 1.146 116 P CA 1.450 64.621 63.100 0.118 0.000 0.813 116 P CB -0.297 31.451 31.700 0.081 0.000 0.778 117 G N -0.222 108.640 108.800 0.102 0.000 2.547 117 G HA2 -0.202 3.763 3.960 0.008 0.000 0.214 117 G HA3 -0.202 3.763 3.960 0.008 0.000 0.214 117 G C 1.432 176.391 174.900 0.097 0.000 1.254 117 G CA 1.700 46.853 45.100 0.089 0.000 0.817 117 G HN 0.343 nan 8.290 nan 0.000 0.551 118 T N -0.242 114.366 114.554 0.089 0.000 3.139 118 T HA 0.302 4.657 4.350 0.008 0.000 0.267 118 T C 2.276 177.037 174.700 0.101 0.000 1.164 118 T CA 1.371 63.521 62.100 0.083 0.000 1.075 118 T CB -0.159 68.755 68.868 0.077 0.000 0.904 118 T HN 0.396 nan 8.240 nan 0.000 0.540 119 A N 1.378 124.283 122.820 0.142 0.000 1.849 119 A HA -0.133 4.192 4.320 0.008 0.000 0.217 119 A C 2.035 179.635 177.584 0.027 0.000 1.202 119 A CA 1.833 53.988 52.037 0.197 0.000 0.629 119 A CB -1.522 17.695 19.000 0.363 0.000 0.834 119 A HN 0.625 nan 8.150 nan 0.000 0.447 120 Y N 0.935 121.054 120.300 -0.301 0.000 2.128 120 Y HA -0.311 4.244 4.550 0.008 0.000 0.284 120 Y C 2.708 178.377 175.900 -0.385 0.000 1.154 120 Y CA 2.544 60.154 58.100 -0.816 0.000 1.149 120 Y CB -0.446 37.589 38.460 -0.709 0.000 0.976 120 Y HN 0.526 nan 8.280 nan 0.000 0.505 121 Q N -0.813 118.969 119.800 -0.030 0.000 2.061 121 Q HA -0.190 4.155 4.340 0.008 0.000 0.204 121 Q C 2.412 178.364 176.000 -0.080 0.000 0.984 121 Q CA 2.035 57.823 55.803 -0.026 0.000 0.846 121 Q CB -0.412 28.346 28.738 0.032 0.000 0.902 121 Q HN 0.317 nan 8.270 nan 0.000 0.421 122 S N 0.436 116.122 115.700 -0.024 0.000 2.383 122 S HA -0.101 4.374 4.470 0.008 0.000 0.227 122 S C 1.514 176.121 174.600 0.011 0.000 1.026 122 S CA 0.731 58.938 58.200 0.012 0.000 0.981 122 S CB -0.327 62.925 63.200 0.086 0.000 0.818 122 S HN 0.357 nan 8.310 nan 0.000 0.472 123 F N 2.957 122.825 119.950 -0.136 0.000 2.120 123 F HA -0.199 4.332 4.527 0.008 0.000 0.300 123 F C 2.260 177.925 175.800 -0.226 0.000 1.095 123 F CA 1.512 59.451 58.000 -0.102 0.000 1.249 123 F CB -0.157 38.693 39.000 -0.250 0.000 0.995 123 F HN 0.100 nan 8.300 nan 0.000 0.480 124 E N 0.560 120.644 120.200 -0.193 0.000 2.000 124 E HA -0.288 4.067 4.350 0.008 0.000 0.199 124 E C 2.150 178.610 176.600 -0.233 0.000 1.011 124 E CA 1.934 58.187 56.400 -0.244 0.000 0.836 124 E CB -1.078 28.479 29.700 -0.238 0.000 0.778 124 E HN 0.585 nan 8.360 nan 0.000 0.462 125 Q N 0.445 120.141 119.800 -0.172 0.000 2.133 125 Q HA -0.163 4.181 4.340 0.008 0.000 0.208 125 Q C 2.400 178.270 176.000 -0.218 0.000 0.991 125 Q CA 1.698 57.406 55.803 -0.157 0.000 0.867 125 Q CB -0.352 28.321 28.738 -0.108 0.000 0.911 125 Q HN 0.088 nan 8.270 nan 0.000 0.417 126 V N 0.088 119.839 119.914 -0.273 0.000 2.332 126 V HA -0.229 3.896 4.120 0.008 0.000 0.248 126 V C 2.148 177.955 176.094 -0.477 0.000 1.055 126 V CA 1.524 63.577 62.300 -0.412 0.000 1.038 126 V CB -0.356 31.125 31.823 -0.571 0.000 0.651 126 V HN 0.200 nan 8.190 nan 0.000 0.450 127 V N 0.225 119.851 119.914 -0.479 0.000 2.346 127 V HA -0.176 3.949 4.120 0.008 0.000 0.244 127 V C 1.998 177.923 176.094 -0.282 0.000 1.037 127 V CA 2.187 64.225 62.300 -0.437 0.000 1.029 127 V CB -0.837 30.630 31.823 -0.593 0.000 0.663 127 V HN 0.609 nan 8.190 nan 0.000 0.454 128 N N -0.035 118.509 118.700 -0.259 0.000 2.309 128 N HA -0.211 4.534 4.740 0.008 0.000 0.182 128 N C 1.794 177.239 175.510 -0.107 0.000 1.018 128 N CA 1.077 54.050 53.050 -0.128 0.000 0.876 128 N CB -0.008 38.404 38.487 -0.125 0.000 0.972 128 N HN 0.505 nan 8.380 nan 0.000 0.434 129 E N 1.275 121.371 120.200 -0.173 0.000 2.046 129 E HA -0.103 4.252 4.350 0.008 0.000 0.190 129 E C 1.815 178.283 176.600 -0.221 0.000 0.982 129 E CA 0.490 56.786 56.400 -0.172 0.000 0.800 129 E CB -0.219 29.370 29.700 -0.185 0.000 0.756 129 E HN 0.199 nan 8.360 nan 0.000 0.449 130 L N -0.272 120.749 121.223 -0.338 0.000 2.081 130 L HA -0.088 4.256 4.340 0.008 0.000 0.212 130 L C 0.773 177.282 176.870 -0.602 0.000 1.080 130 L CA 1.659 56.187 54.840 -0.521 0.000 0.754 130 L CB -0.280 41.344 42.059 -0.726 0.000 0.893 130 L HN 0.143 nan 8.230 nan 0.000 0.433 131 F N -0.693 119.162 119.950 -0.158 0.000 2.983 131 F HA 0.348 4.880 4.527 0.007 0.000 0.307 131 F C 1.830 177.549 175.800 -0.136 0.000 1.218 131 F CA -0.221 57.683 58.000 -0.160 0.000 1.323 131 F CB -0.479 38.431 39.000 -0.150 0.000 0.989 131 F HN -0.009 nan 8.300 nan 0.000 0.509 132 R N 0.911 121.397 120.500 -0.024 0.000 2.153 132 R HA -0.071 4.274 4.340 0.008 0.000 0.218 132 R C 0.183 176.471 176.300 -0.021 0.000 1.072 132 R CA 1.635 57.716 56.100 -0.031 0.000 0.990 132 R CB 0.067 30.330 30.300 -0.062 0.000 0.889 132 R HN 0.300 nan 8.270 nan 0.000 0.452 133 D N -1.003 119.382 120.400 -0.025 0.000 2.696 133 D HA 0.294 4.938 4.640 0.008 0.000 0.269 133 D C 0.236 176.530 176.300 -0.010 0.000 1.319 133 D CA 0.184 54.173 54.000 -0.018 0.000 0.826 133 D CB 0.706 41.489 40.800 -0.028 0.000 1.086 133 D HN 0.344 nan 8.370 nan 0.000 0.481 134 G N -1.138 107.661 108.800 -0.000 0.000 2.434 134 G HA2 0.180 4.145 3.960 0.008 0.000 0.671 134 G HA3 0.180 4.145 3.960 0.008 0.000 0.671 134 G C -1.275 173.586 174.900 -0.065 0.000 1.280 134 G CA -0.475 44.606 45.100 -0.031 0.000 0.975 134 G HN 0.373 nan 8.290 nan 0.000 0.510 135 V N 0.762 120.468 119.914 -0.348 0.000 3.074 135 V HA 0.965 5.090 4.120 0.008 0.000 0.314 135 V C -0.113 175.449 176.094 -0.887 0.000 1.117 135 V CA -0.188 61.679 62.300 -0.721 0.000 1.014 135 V CB 2.160 33.016 31.823 -1.612 0.000 1.057 135 V HN 1.923 nan 8.190 nan 0.000 0.438 136 N N -0.833 117.339 118.700 -0.879 0.000 3.322 136 N HA 0.177 4.922 4.740 0.008 0.000 0.233 136 N C -0.617 174.669 175.510 -0.375 0.000 1.399 136 N CA -0.976 51.716 53.050 -0.597 0.000 0.894 136 N CB 0.399 38.844 38.487 -0.070 0.000 1.440 136 N HN 0.537 nan 8.380 nan 0.000 0.503 137 W N -0.156 121.249 121.300 0.175 0.000 2.538 137 W HA 0.148 4.815 4.660 0.011 0.000 0.254 137 W C 1.896 178.485 176.519 0.117 0.000 1.249 137 W CA 0.639 58.123 57.345 0.232 0.000 1.253 137 W CB 0.069 29.869 29.460 0.567 0.000 1.130 137 W HN 0.816 nan 8.180 nan 0.000 0.618 138 G N 0.327 109.312 108.800 0.308 0.000 2.437 138 G HA2 -0.122 3.843 3.960 0.008 0.000 0.212 138 G HA3 -0.122 3.843 3.960 0.008 0.000 0.212 138 G C 1.520 176.454 174.900 0.056 0.000 1.174 138 G CA 0.232 45.465 45.100 0.222 0.000 0.811 138 G HN 0.140 nan 8.290 nan 0.000 0.537 139 R N -0.080 120.420 120.500 -0.000 0.000 2.092 139 R HA 0.147 4.492 4.340 0.008 0.000 0.231 139 R C 2.508 178.827 176.300 0.031 0.000 1.119 139 R CA 0.726 56.753 56.100 -0.121 0.000 0.970 139 R CB -0.363 29.770 30.300 -0.277 0.000 0.864 139 R HN 0.329 nan 8.270 nan 0.000 0.440 140 I N 0.357 121.024 120.570 0.161 0.000 2.194 140 I HA -0.310 3.865 4.170 0.008 0.000 0.246 140 I C 2.100 178.412 176.117 0.326 0.000 1.093 140 I CA 1.356 62.797 61.300 0.236 0.000 1.355 140 I CB -0.215 37.831 38.000 0.077 0.000 1.046 140 I HN 0.005 nan 8.210 nan 0.000 0.413 141 V N 0.804 120.825 119.914 0.179 0.000 2.358 141 V HA -0.252 3.873 4.120 0.008 0.000 0.246 141 V C 2.688 178.634 176.094 -0.246 0.000 1.047 141 V CA 1.784 64.133 62.300 0.082 0.000 1.035 141 V CB -1.061 30.733 31.823 -0.048 0.000 0.658 141 V HN 0.491 nan 8.190 nan 0.000 0.452 142 A N 0.036 122.537 122.820 -0.532 0.000 1.908 142 A HA -0.274 4.051 4.320 0.008 0.000 0.218 142 A C 2.114 179.667 177.584 -0.053 0.000 1.181 142 A CA 2.138 53.847 52.037 -0.546 0.000 0.627 142 A CB -0.797 18.058 19.000 -0.243 0.000 0.818 142 A HN 0.546 nan 8.150 nan 0.000 0.445 143 F N -0.307 119.577 119.950 -0.110 0.000 2.063 143 F HA -0.244 4.288 4.527 0.007 0.000 0.298 143 F C 1.881 177.673 175.800 -0.013 0.000 1.109 143 F CA 2.107 60.082 58.000 -0.042 0.000 1.212 143 F CB -0.478 38.538 39.000 0.026 0.000 0.973 143 F HN 0.209 nan 8.300 nan 0.000 0.480 144 F N 0.185 120.170 119.950 0.060 0.000 2.186 144 F HA -0.124 4.408 4.527 0.009 0.000 0.299 144 F C 2.727 178.454 175.800 -0.121 0.000 1.090 144 F CA 1.663 59.630 58.000 -0.055 0.000 1.307 144 F CB -1.053 38.003 39.000 0.094 0.000 1.019 144 F HN -0.091 nan 8.300 nan 0.000 0.489 145 S N -0.560 115.187 115.700 0.078 0.000 2.436 145 S HA -0.109 4.365 4.470 0.008 0.000 0.228 145 S C 1.799 176.261 174.600 -0.229 0.000 1.014 145 S CA 0.432 58.599 58.200 -0.056 0.000 0.950 145 S CB -0.495 62.777 63.200 0.121 0.000 0.784 145 S HN 0.378 nan 8.310 nan 0.000 0.504 146 F N 2.768 122.610 119.950 -0.179 0.000 2.084 146 F HA 0.056 4.588 4.527 0.008 0.000 0.296 146 F C 2.244 177.945 175.800 -0.165 0.000 1.111 146 F CA 1.439 59.352 58.000 -0.145 0.000 1.224 146 F CB -1.117 37.821 39.000 -0.104 0.000 0.991 146 F HN 0.184 nan 8.300 nan 0.000 0.471 147 G N -0.213 108.320 108.800 -0.446 0.000 2.440 147 G HA2 -0.210 3.755 3.960 0.008 0.000 0.218 147 G HA3 -0.210 3.755 3.960 0.008 0.000 0.218 147 G C 1.925 176.649 174.900 -0.293 0.000 1.154 147 G CA 0.768 45.626 45.100 -0.405 0.000 0.767 147 G HN 0.676 nan 8.290 nan 0.000 0.552 148 G N 1.182 109.853 108.800 -0.215 0.000 2.459 148 G HA2 0.005 3.970 3.960 0.008 0.000 0.217 148 G HA3 0.005 3.970 3.960 0.008 0.000 0.217 148 G C 2.078 176.843 174.900 -0.224 0.000 1.183 148 G CA 1.645 46.643 45.100 -0.170 0.000 0.776 148 G HN 0.684 nan 8.290 nan 0.000 0.552 149 A N -0.196 122.424 122.820 -0.334 0.000 2.019 149 A HA 0.114 4.438 4.320 0.008 0.000 0.219 149 A C 2.312 179.772 177.584 -0.207 0.000 1.164 149 A CA 1.469 53.327 52.037 -0.299 0.000 0.644 149 A CB -0.282 18.423 19.000 -0.491 0.000 0.805 149 A HN 0.360 nan 8.150 nan 0.000 0.449 150 L N -1.150 119.881 121.223 -0.320 0.000 2.131 150 L HA -0.035 4.310 4.340 0.008 0.000 0.206 150 L C 2.509 179.278 176.870 -0.167 0.000 1.087 150 L CA 1.362 56.032 54.840 -0.283 0.000 0.767 150 L CB -0.784 40.960 42.059 -0.525 0.000 0.917 150 L HN 0.469 nan 8.230 nan 0.000 0.441 151 C N -1.761 117.435 119.300 -0.173 0.000 2.436 151 C HA -0.144 4.321 4.460 0.008 0.000 0.277 151 C C 2.734 177.670 174.990 -0.090 0.000 1.241 151 C CA 1.107 60.049 59.018 -0.126 0.000 1.721 151 C CB -0.586 27.079 27.740 -0.125 0.000 2.043 151 C HN 0.411 nan 8.230 nan 0.000 0.472 152 V N 0.404 120.267 119.914 -0.085 0.000 2.358 152 V HA -0.216 3.909 4.120 0.008 0.000 0.246 152 V C 2.316 178.387 176.094 -0.038 0.000 1.047 152 V CA 2.326 64.593 62.300 -0.055 0.000 1.035 152 V CB -0.820 30.975 31.823 -0.046 0.000 0.658 152 V HN 0.612 nan 8.190 nan 0.000 0.452 153 E N 0.417 120.594 120.200 -0.039 0.000 2.070 153 E HA -0.235 4.120 4.350 0.008 0.000 0.197 153 E C 2.313 178.904 176.600 -0.015 0.000 1.004 153 E CA 1.937 58.328 56.400 -0.015 0.000 0.805 153 E CB -0.202 29.494 29.700 -0.007 0.000 0.744 153 E HN 0.588 nan 8.360 nan 0.000 0.451 154 S N -0.254 115.430 115.700 -0.027 0.000 2.365 154 S HA -0.213 4.262 4.470 0.008 0.000 0.221 154 S C 2.042 176.631 174.600 -0.019 0.000 1.037 154 S CA 1.476 59.665 58.200 -0.019 0.000 1.060 154 S CB -0.556 62.623 63.200 -0.035 0.000 0.974 154 S HN 0.188 nan 8.310 nan 0.000 0.427 155 V N 2.768 122.664 119.914 -0.030 0.000 2.220 155 V HA -0.270 3.854 4.120 0.008 0.000 0.250 155 V C 2.241 178.325 176.094 -0.016 0.000 1.056 155 V CA 2.134 64.418 62.300 -0.027 0.000 1.016 155 V CB -0.863 30.941 31.823 -0.033 0.000 0.639 155 V HN 0.435 nan 8.190 nan 0.000 0.446 156 D N 0.095 120.487 120.400 -0.013 0.000 2.172 156 D HA -0.177 4.468 4.640 0.008 0.000 0.196 156 D C 1.600 177.899 176.300 -0.003 0.000 0.999 156 D CA 1.325 55.322 54.000 -0.006 0.000 0.856 156 D CB -0.200 40.599 40.800 -0.002 0.000 0.934 156 D HN 0.501 nan 8.370 nan 0.000 0.453 157 K N 1.176 121.575 120.400 -0.001 0.000 3.100 157 K HA 0.025 4.350 4.320 0.008 0.000 0.256 157 K C 0.190 176.792 176.600 0.004 0.000 1.146 157 K CA -0.035 56.254 56.287 0.003 0.000 1.233 157 K CB 0.699 33.204 32.500 0.008 0.000 1.226 157 K HN -0.048 nan 8.250 nan 0.000 0.442 158 E N -0.891 119.309 120.200 -0.000 0.000 4.145 158 E HA -0.266 4.089 4.350 0.008 0.000 0.296 158 E C 0.212 176.811 176.600 -0.001 0.000 0.666 158 E CA 1.605 58.005 56.400 -0.000 0.000 1.214 158 E CB -1.169 28.533 29.700 0.003 0.000 1.679 158 E HN 0.494 nan 8.360 nan 0.000 0.406 159 M N 1.446 121.047 119.600 0.001 0.000 3.759 159 M HA 0.035 4.520 4.480 0.008 0.000 0.190 159 M C 1.588 177.880 176.300 -0.014 0.000 1.478 159 M CA 0.359 55.660 55.300 0.001 0.000 1.691 159 M CB 0.062 32.671 32.600 0.014 0.000 1.113 159 M HN 0.023 nan 8.290 nan 0.000 0.542 160 Q N 0.974 120.762 119.800 -0.019 0.000 2.297 160 Q HA -0.117 4.228 4.340 0.008 0.000 0.208 160 Q C 1.383 177.358 176.000 -0.043 0.000 0.981 160 Q CA 1.774 57.557 55.803 -0.032 0.000 0.876 160 Q CB -0.154 28.567 28.738 -0.028 0.000 0.921 160 Q HN 0.562 nan 8.270 nan 0.000 0.446 161 V N 0.699 120.594 119.914 -0.032 0.000 2.233 161 V HA -0.338 3.787 4.120 0.008 0.000 0.252 161 V C 2.156 178.208 176.094 -0.071 0.000 1.063 161 V CA 2.241 64.519 62.300 -0.037 0.000 1.032 161 V CB -0.798 31.018 31.823 -0.012 0.000 0.645 161 V HN 0.464 nan 8.190 nan 0.000 0.446 162 L N -0.368 120.813 121.223 -0.070 0.000 2.633 162 L HA -0.072 4.273 4.340 0.008 0.000 0.235 162 L C 2.159 178.886 176.870 -0.237 0.000 1.163 162 L CA 0.162 54.924 54.840 -0.130 0.000 0.859 162 L CB -0.706 41.323 42.059 -0.051 0.000 0.973 162 L HN 0.204 nan 8.230 nan 0.000 0.451 163 V N -0.158 119.650 119.914 -0.178 0.000 2.223 163 V HA -0.281 3.844 4.120 0.008 0.000 0.244 163 V C 2.576 178.524 176.094 -0.244 0.000 1.045 163 V CA 2.197 64.383 62.300 -0.189 0.000 1.000 163 V CB -0.769 30.980 31.823 -0.125 0.000 0.635 163 V HN 0.658 nan 8.190 nan 0.000 0.445 164 S N 0.446 116.023 115.700 -0.206 0.000 2.442 164 S HA -0.207 4.268 4.470 0.008 0.000 0.236 164 S C 1.930 176.333 174.600 -0.328 0.000 1.007 164 S CA 1.312 59.387 58.200 -0.208 0.000 0.965 164 S CB -0.496 62.620 63.200 -0.140 0.000 0.773 164 S HN 0.594 nan 8.310 nan 0.000 0.504 165 R N 0.985 121.213 120.500 -0.454 0.000 2.055 165 R HA 0.190 4.535 4.340 0.008 0.000 0.228 165 R C 2.355 177.790 176.300 -1.443 0.000 1.143 165 R CA 1.594 57.217 56.100 -0.794 0.000 0.945 165 R CB -0.644 29.226 30.300 -0.716 0.000 0.841 165 R HN 0.394 nan 8.270 nan 0.000 0.429 166 I N 1.208 121.019 120.570 -1.265 0.000 2.208 166 I HA -0.290 3.885 4.170 0.008 0.000 0.245 166 I C 2.683 178.432 176.117 -0.613 0.000 1.097 166 I CA 1.270 61.916 61.300 -1.090 0.000 1.363 166 I CB -0.539 37.157 38.000 -0.507 0.000 1.051 166 I HN 0.236 nan 8.210 nan 0.000 0.413 167 A N 0.876 123.452 122.820 -0.406 0.000 1.927 167 A HA -0.280 4.045 4.320 0.008 0.000 0.220 167 A C 2.529 180.020 177.584 -0.155 0.000 1.185 167 A CA 2.297 54.216 52.037 -0.197 0.000 0.639 167 A CB -0.849 18.062 19.000 -0.149 0.000 0.820 167 A HN 0.483 nan 8.150 nan 0.000 0.451 168 A N -1.182 121.465 122.820 -0.289 0.000 1.873 168 A HA -0.082 4.242 4.320 0.008 0.000 0.215 168 A C 1.996 179.608 177.584 0.047 0.000 1.186 168 A CA 1.406 53.361 52.037 -0.137 0.000 0.616 168 A CB -0.817 18.074 19.000 -0.181 0.000 0.823 168 A HN 0.751 nan 8.150 nan 0.000 0.442 169 W N -0.171 121.069 121.300 -0.100 0.000 2.363 169 W HA -0.113 4.552 4.660 0.008 0.000 0.296 169 W C 2.343 178.954 176.519 0.152 0.000 1.212 169 W CA 0.953 58.227 57.345 -0.119 0.000 1.260 169 W CB -1.308 27.679 29.460 -0.788 0.000 1.131 169 W HN 0.311 nan 8.180 nan 0.000 0.530 170 M N 0.172 119.989 119.600 0.362 0.000 2.086 170 M HA -0.130 4.355 4.480 0.008 0.000 0.261 170 M C 2.456 179.060 176.300 0.506 0.000 1.067 170 M CA 2.141 57.774 55.300 0.556 0.000 1.116 170 M CB -0.900 31.855 32.600 0.257 0.000 1.348 170 M HN -0.065 nan 8.290 nan 0.000 0.407 171 A N 0.350 123.354 122.820 0.308 0.000 1.877 171 A HA -0.161 4.164 4.320 0.008 0.000 0.216 171 A C 2.214 179.945 177.584 0.244 0.000 1.186 171 A CA 2.353 54.538 52.037 0.247 0.000 0.620 171 A CB -1.292 17.802 19.000 0.156 0.000 0.822 171 A HN 0.513 nan 8.150 nan 0.000 0.443 172 T N -1.553 113.159 114.554 0.264 0.000 2.684 172 T HA -0.229 4.126 4.350 0.008 0.000 0.267 172 T C 1.817 176.675 174.700 0.264 0.000 1.036 172 T CA 1.602 63.847 62.100 0.243 0.000 1.148 172 T CB -0.627 68.409 68.868 0.280 0.000 0.863 172 T HN 0.534 nan 8.240 nan 0.000 0.436 173 Y N 1.806 122.255 120.300 0.248 0.000 2.151 173 Y HA -0.180 4.375 4.550 0.008 0.000 0.284 173 Y C 2.114 178.068 175.900 0.090 0.000 1.166 173 Y CA 1.073 59.311 58.100 0.230 0.000 1.163 173 Y CB -0.428 38.229 38.460 0.328 0.000 0.974 173 Y HN 0.108 nan 8.280 nan 0.000 0.511 174 L N 0.281 121.546 121.223 0.069 0.000 1.955 174 L HA -0.350 3.995 4.340 0.008 0.000 0.213 174 L C 2.244 179.059 176.870 -0.091 0.000 1.072 174 L CA 1.843 56.643 54.840 -0.066 0.000 0.755 174 L CB -0.819 41.320 42.059 0.133 0.000 0.888 174 L HN 0.343 nan 8.230 nan 0.000 0.432 175 N N -0.075 118.626 118.700 0.002 0.000 2.184 175 N HA -0.213 4.532 4.740 0.008 0.000 0.190 175 N C 1.264 176.699 175.510 -0.126 0.000 1.011 175 N CA 1.751 54.789 53.050 -0.020 0.000 0.867 175 N CB -0.389 38.110 38.487 0.020 0.000 0.993 175 N HN 0.442 nan 8.380 nan 0.000 0.433 176 D N -0.638 119.639 120.400 -0.205 0.000 2.149 176 D HA 0.001 4.646 4.640 0.008 0.000 0.206 176 D C 1.634 177.524 176.300 -0.683 0.000 0.967 176 D CA 1.133 54.896 54.000 -0.396 0.000 0.848 176 D CB -0.053 40.561 40.800 -0.311 0.000 0.998 176 D HN 0.448 nan 8.370 nan 0.000 0.474 177 H N -1.623 117.152 119.070 -0.493 0.000 3.067 177 H HA 0.213 4.773 4.556 0.008 0.000 0.241 177 H C 1.393 176.417 175.328 -0.506 0.000 0.961 177 H CA 0.016 55.761 56.048 -0.504 0.000 1.123 177 H CB 0.860 30.228 29.762 -0.658 0.000 1.448 177 H HN -0.006 nan 8.280 nan 0.000 0.457 178 L N 1.166 122.081 121.223 -0.513 0.000 2.298 178 L HA 0.021 4.365 4.340 0.008 0.000 0.209 178 L C 2.467 179.196 176.870 -0.235 0.000 1.084 178 L CA 1.009 55.566 54.840 -0.472 0.000 0.816 178 L CB -0.320 41.336 42.059 -0.673 0.000 0.967 178 L HN 0.069 nan 8.230 nan 0.000 0.460 179 E N 0.529 120.628 120.200 -0.169 0.000 2.086 179 E HA -0.216 4.139 4.350 0.008 0.000 0.200 179 E C -0.595 175.954 176.600 -0.085 0.000 1.012 179 E CA 2.014 58.376 56.400 -0.064 0.000 0.812 179 E CB -1.226 28.467 29.700 -0.013 0.000 0.743 179 E HN 0.245 nan 8.360 nan 0.000 0.453 180 P HA -0.131 nan 4.420 nan 0.000 0.215 180 P C 0.995 178.248 177.300 -0.079 0.000 1.157 180 P CA 1.666 64.717 63.100 -0.083 0.000 0.868 180 P CB -0.387 31.264 31.700 -0.082 0.000 0.788 181 W N 0.024 121.161 121.300 -0.272 0.000 2.358 181 W HA -0.164 4.501 4.660 0.008 0.000 0.303 181 W C 1.846 178.163 176.519 -0.336 0.000 1.208 181 W CA 1.034 58.197 57.345 -0.303 0.000 1.274 181 W CB -0.806 28.422 29.460 -0.387 0.000 1.138 181 W HN -0.221 nan 8.180 nan 0.000 0.515 182 I N 1.007 121.503 120.570 -0.124 0.000 2.127 182 I HA -0.374 3.800 4.170 0.008 0.000 0.241 182 I C 2.598 178.516 176.117 -0.332 0.000 1.075 182 I CA 1.756 62.863 61.300 -0.323 0.000 1.334 182 I CB -1.093 36.616 38.000 -0.485 0.000 1.040 182 I HN 0.062 nan 8.210 nan 0.000 0.405 183 Q N 0.173 119.830 119.800 -0.239 0.000 2.226 183 Q HA -0.184 4.161 4.340 0.008 0.000 0.204 183 Q C 1.976 177.865 176.000 -0.186 0.000 0.975 183 Q CA 1.282 56.989 55.803 -0.160 0.000 0.866 183 Q CB -0.363 28.323 28.738 -0.088 0.000 0.915 183 Q HN 0.636 nan 8.270 nan 0.000 0.440 184 E N 0.200 120.238 120.200 -0.270 0.000 2.478 184 E HA -0.002 4.353 4.350 0.008 0.000 0.194 184 E C 0.086 176.450 176.600 -0.394 0.000 1.045 184 E CA 0.040 56.271 56.400 -0.283 0.000 0.868 184 E CB 0.299 29.838 29.700 -0.268 0.000 0.885 184 E HN 0.184 nan 8.360 nan 0.000 0.505 185 N N -0.411 117.956 118.700 -0.554 0.000 2.553 185 N HA 0.178 4.923 4.740 0.008 0.000 0.298 185 N C 0.147 175.508 175.510 -0.247 0.000 1.596 185 N CA 0.426 53.116 53.050 -0.599 0.000 0.910 185 N CB 1.343 38.992 38.487 -1.397 0.000 1.336 185 N HN 0.186 nan 8.380 nan 0.000 0.497 186 G N -0.810 107.913 108.800 -0.128 0.000 2.232 186 G HA2 -0.054 3.911 3.960 0.008 0.000 0.226 186 G HA3 -0.054 3.911 3.960 0.008 0.000 0.226 186 G C 0.571 175.483 174.900 0.019 0.000 0.996 186 G CA 0.140 45.235 45.100 -0.008 0.000 0.626 186 G HN 0.917 nan 8.290 nan 0.000 0.509 187 G N -1.294 107.494 108.800 -0.020 0.000 2.741 187 G HA2 -0.121 3.844 3.960 0.008 0.000 0.222 187 G HA3 -0.121 3.844 3.960 0.008 0.000 0.222 187 G C 0.537 175.446 174.900 0.015 0.000 1.364 187 G CA 0.507 45.586 45.100 -0.036 0.000 0.866 187 G HN 1.040 nan 8.290 nan 0.000 0.555 188 W N -0.407 121.001 121.300 0.180 0.000 2.525 188 W HA 0.159 4.823 4.660 0.006 0.000 0.259 188 W C 2.163 178.744 176.519 0.103 0.000 1.253 188 W CA 0.768 58.206 57.345 0.155 0.000 1.262 188 W CB -0.078 29.462 29.460 0.132 0.000 1.122 188 W HN 0.686 nan 8.180 nan 0.000 0.607 189 D N -0.004 120.548 120.400 0.255 0.000 2.106 189 D HA -0.200 4.445 4.640 0.008 0.000 0.191 189 D C 2.069 178.429 176.300 0.100 0.000 0.997 189 D CA 2.449 56.541 54.000 0.153 0.000 0.834 189 D CB -0.390 40.471 40.800 0.103 0.000 0.956 189 D HN -0.047 nan 8.370 nan 0.000 0.448 190 T N -0.184 114.414 114.554 0.072 0.000 2.622 190 T HA -0.194 4.160 4.350 0.008 0.000 0.266 190 T C 1.751 176.388 174.700 -0.105 0.000 1.047 190 T CA 1.133 63.237 62.100 0.007 0.000 1.159 190 T CB -0.823 68.092 68.868 0.078 0.000 0.863 190 T HN 0.145 nan 8.240 nan 0.000 0.422 191 F N 2.090 121.757 119.950 -0.472 0.000 2.085 191 F HA -0.233 4.300 4.527 0.010 0.000 0.299 191 F C 2.337 178.067 175.800 -0.117 0.000 1.096 191 F CA 0.991 58.650 58.000 -0.568 0.000 1.227 191 F CB -0.821 37.774 39.000 -0.675 0.000 0.983 191 F HN -0.073 nan 8.300 nan 0.000 0.482 192 V N 0.241 120.167 119.914 0.020 0.000 2.392 192 V HA -0.331 3.794 4.120 0.008 0.000 0.249 192 V C 2.283 178.318 176.094 -0.098 0.000 1.059 192 V CA 2.306 64.594 62.300 -0.021 0.000 1.051 192 V CB -0.724 31.139 31.823 0.066 0.000 0.658 192 V HN 0.393 nan 8.190 nan 0.000 0.455 193 E N -0.013 120.133 120.200 -0.091 0.000 2.038 193 E HA -0.211 4.144 4.350 0.008 0.000 0.195 193 E C 2.184 178.677 176.600 -0.179 0.000 1.000 193 E CA 1.622 57.959 56.400 -0.104 0.000 0.803 193 E CB -0.205 29.451 29.700 -0.073 0.000 0.750 193 E HN 0.543 nan 8.360 nan 0.000 0.448 194 L N -0.760 120.303 121.223 -0.267 0.000 2.007 194 L HA -0.124 4.221 4.340 0.008 0.000 0.205 194 L C 1.942 178.455 176.870 -0.595 0.000 1.073 194 L CA 1.162 55.729 54.840 -0.455 0.000 0.744 194 L CB -0.489 41.219 42.059 -0.584 0.000 0.898 194 L HN 0.143 nan 8.230 nan 0.000 0.435 195 Y N 0.201 120.216 120.300 -0.476 0.000 2.457 195 Y HA 0.309 4.864 4.550 0.009 0.000 0.263 195 Y C 1.545 177.265 175.900 -0.301 0.000 1.164 195 Y CA -0.428 57.421 58.100 -0.419 0.000 1.274 195 Y CB -0.490 37.572 38.460 -0.663 0.000 1.097 195 Y HN 0.024 nan 8.280 nan 0.000 0.523 196 G N -0.010 108.692 108.800 -0.163 0.000 2.588 196 G HA2 0.390 4.355 3.960 0.008 0.000 0.278 196 G HA3 0.390 4.355 3.960 0.008 0.000 0.278 196 G C -0.477 174.374 174.900 -0.082 0.000 1.307 196 G CA -0.141 44.904 45.100 -0.092 0.000 1.016 196 G HN 0.518 nan 8.290 nan 0.000 0.503 197 N N 0.000 118.661 118.700 -0.065 0.000 1.763 197 N HA 0.000 4.745 4.740 0.008 0.000 0.220 197 N CA 0.000 53.011 53.050 -0.064 0.000 0.885 197 N CB 0.000 38.442 38.487 -0.075 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667