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 1ekj_1_A DATA FIRST_RESID 120 DATA SEQUENCE EASERIKTGF LHFKKEKYDK NPALYGELAK GQSPPFMVFA CSDSRVCPSH DATA SEQUENCE VLDFQPGEAF VVRNVANLVP PYDQAKYAGT GAAIEYAVLH LKVSNIVVIG DATA SEQUENCE HSACGGIKGL LSFPFDGTYS TDFIEEWVKI GLPAKAKVKA QHGDAPFAEL DATA SEQUENCE CTHCEKEAVN ASLGNLLTYP FVREGLVNKT LALKGGYYDF VKGSFELWGL DATA SEQUENCE EFGLSSTFSV 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 120 E HA 0.000 nan 4.350 nan 0.000 0.291 120 E C 0.000 176.599 176.600 -0.001 0.000 1.382 120 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 120 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 121 A N 1.152 123.969 122.820 -0.005 0.000 2.019 121 A HA -0.068 4.255 4.320 0.004 0.000 0.219 121 A C 2.111 179.691 177.584 -0.006 0.000 1.164 121 A CA 2.041 54.074 52.037 -0.007 0.000 0.644 121 A CB -0.514 18.479 19.000 -0.012 0.000 0.805 121 A HN 0.261 nan 8.150 nan 0.000 0.449 122 S N -0.691 115.004 115.700 -0.008 0.000 2.423 122 S HA -0.117 4.355 4.470 0.004 0.000 0.231 122 S C 1.918 176.519 174.600 0.001 0.000 1.014 122 S CA 1.471 59.666 58.200 -0.009 0.000 0.965 122 S CB -0.137 63.056 63.200 -0.013 0.000 0.785 122 S HN 0.704 nan 8.310 nan 0.000 0.495 123 E N 1.869 122.074 120.200 0.007 0.000 2.051 123 E HA 0.013 4.366 4.350 0.004 0.000 0.189 123 E C 2.165 178.781 176.600 0.028 0.000 0.979 123 E CA 0.754 57.165 56.400 0.018 0.000 0.803 123 E CB -0.185 29.524 29.700 0.015 0.000 0.761 123 E HN 0.065 nan 8.360 nan 0.000 0.451 124 R N 0.550 121.062 120.500 0.019 0.000 2.119 124 R HA -0.163 4.180 4.340 0.004 0.000 0.246 124 R C 2.268 178.588 176.300 0.034 0.000 1.146 124 R CA 1.671 57.784 56.100 0.021 0.000 0.962 124 R CB -0.696 29.608 30.300 0.007 0.000 0.863 124 R HN 0.356 nan 8.270 nan 0.000 0.442 125 I N 0.280 120.867 120.570 0.027 0.000 2.394 125 I HA -0.245 3.928 4.170 0.004 0.000 0.251 125 I C 2.652 178.819 176.117 0.084 0.000 1.136 125 I CA 1.076 62.398 61.300 0.038 0.000 1.425 125 I CB -0.292 37.710 38.000 0.003 0.000 1.079 125 I HN 0.182 nan 8.210 nan 0.000 0.425 126 K N 1.051 121.496 120.400 0.075 0.000 1.980 126 K HA -0.164 4.159 4.320 0.004 0.000 0.208 126 K C 2.317 179.016 176.600 0.165 0.000 1.043 126 K CA 2.149 58.506 56.287 0.118 0.000 0.938 126 K CB -0.258 32.285 32.500 0.073 0.000 0.724 126 K HN 0.358 nan 8.250 nan 0.000 0.438 127 T N -1.394 113.227 114.554 0.111 0.000 2.653 127 T HA -0.173 4.179 4.350 0.004 0.000 0.268 127 T C 2.067 176.852 174.700 0.141 0.000 1.035 127 T CA 1.658 63.824 62.100 0.109 0.000 1.154 127 T CB -1.329 67.586 68.868 0.078 0.000 0.862 127 T HN 0.383 nan 8.240 nan 0.000 0.441 128 G N 0.220 109.096 108.800 0.127 0.000 2.422 128 G HA2 -0.111 3.851 3.960 0.004 0.000 0.218 128 G HA3 -0.111 3.851 3.960 0.004 0.000 0.218 128 G C 1.301 176.306 174.900 0.176 0.000 1.146 128 G CA 0.727 45.897 45.100 0.117 0.000 0.769 128 G HN 0.556 nan 8.290 nan 0.000 0.547 129 F N 1.012 121.015 119.950 0.089 0.000 2.259 129 F HA 0.208 4.740 4.527 0.007 0.000 0.298 129 F C 2.294 178.196 175.800 0.171 0.000 1.088 129 F CA 0.615 58.692 58.000 0.128 0.000 1.358 129 F CB -0.019 39.017 39.000 0.060 0.000 1.040 129 F HN 0.035 nan 8.300 nan 0.000 0.505 130 L N -0.481 120.784 121.223 0.071 0.000 2.056 130 L HA -0.227 4.116 4.340 0.004 0.000 0.207 130 L C 2.701 179.530 176.870 -0.068 0.000 1.078 130 L CA 1.447 56.270 54.840 -0.029 0.000 0.749 130 L CB -1.212 40.891 42.059 0.073 0.000 0.901 130 L HN 0.243 nan 8.230 nan 0.000 0.433 131 H N 0.468 119.505 119.070 -0.055 0.000 2.265 131 H HA -0.293 4.263 4.556 -0.000 0.000 0.295 131 H C 2.176 177.467 175.328 -0.061 0.000 1.084 131 H CA 2.422 58.449 56.048 -0.034 0.000 1.261 131 H CB -0.406 29.368 29.762 0.020 0.000 1.360 131 H HN 0.324 nan 8.280 nan 0.000 0.487 132 F N 1.866 121.850 119.950 0.056 0.000 2.202 132 F HA -0.122 4.406 4.527 0.002 0.000 0.301 132 F C 2.450 178.114 175.800 -0.226 0.000 1.082 132 F CA 1.495 59.457 58.000 -0.063 0.000 1.313 132 F CB -0.259 38.647 39.000 -0.158 0.000 1.024 132 F HN -0.020 nan 8.300 nan 0.000 0.495 133 K N 1.628 121.664 120.400 -0.607 0.000 1.978 133 K HA -0.238 4.084 4.320 0.004 0.000 0.214 133 K C 2.067 178.423 176.600 -0.407 0.000 1.049 133 K CA 2.581 58.475 56.287 -0.654 0.000 0.939 133 K CB -0.520 31.670 32.500 -0.517 0.000 0.721 133 K HN 0.533 nan 8.250 nan 0.000 0.441 134 K N 0.287 120.519 120.400 -0.280 0.000 2.005 134 K HA -0.018 4.305 4.320 0.004 0.000 0.206 134 K C 1.729 178.205 176.600 -0.206 0.000 1.044 134 K CA 1.095 57.258 56.287 -0.206 0.000 0.942 134 K CB -0.385 32.015 32.500 -0.167 0.000 0.727 134 K HN -0.052 nan 8.250 nan 0.000 0.439 135 E N 1.114 121.184 120.200 -0.217 0.000 2.401 135 E HA -0.097 4.256 4.350 0.004 0.000 0.199 135 E C 1.021 177.573 176.600 -0.081 0.000 1.023 135 E CA 1.070 57.379 56.400 -0.152 0.000 0.859 135 E CB 0.112 29.697 29.700 -0.191 0.000 0.780 135 E HN 0.499 nan 8.360 nan 0.000 0.523 136 K N -1.594 118.695 120.400 -0.186 0.000 2.889 136 K HA 0.048 4.370 4.320 0.004 0.000 0.209 136 K C 1.833 178.267 176.600 -0.277 0.000 1.651 136 K CA -0.081 56.130 56.287 -0.127 0.000 1.170 136 K CB -0.356 32.156 32.500 0.021 0.000 1.981 136 K HN -0.104 nan 8.250 nan 0.000 0.522 137 Y N 3.574 123.237 120.300 -1.062 0.000 2.151 137 Y HA -0.286 4.266 4.550 0.003 0.000 0.284 137 Y C 1.610 177.221 175.900 -0.481 0.000 1.166 137 Y CA 2.102 59.448 58.100 -1.255 0.000 1.163 137 Y CB -0.068 37.609 38.460 -1.305 0.000 0.974 137 Y HN 0.147 nan 8.280 nan 0.000 0.511 138 D N -0.291 119.892 120.400 -0.361 0.000 2.144 138 D HA -0.098 4.545 4.640 0.004 0.000 0.207 138 D C 1.638 177.840 176.300 -0.163 0.000 0.970 138 D CA 1.139 54.992 54.000 -0.247 0.000 0.853 138 D CB -0.358 40.352 40.800 -0.150 0.000 1.007 138 D HN 0.309 nan 8.370 nan 0.000 0.469 139 K N 0.768 121.096 120.400 -0.120 0.000 2.640 139 K HA -0.014 4.309 4.320 0.004 0.000 0.193 139 K C 0.104 176.685 176.600 -0.030 0.000 1.036 139 K CA 0.440 56.687 56.287 -0.066 0.000 0.962 139 K CB 0.034 32.503 32.500 -0.053 0.000 0.791 139 K HN 0.072 nan 8.250 nan 0.000 0.491 140 N N -0.115 118.575 118.700 -0.017 0.000 2.620 140 N HA 0.040 4.782 4.740 0.004 0.000 0.277 140 N C -2.352 173.158 175.510 0.000 0.000 1.726 140 N CA -0.607 52.454 53.050 0.018 0.000 0.840 140 N CB 1.224 39.761 38.487 0.084 0.000 1.379 140 N HN -0.013 nan 8.380 nan 0.000 0.506 141 P HA -0.143 nan 4.420 nan 0.000 0.215 141 P C 1.196 178.454 177.300 -0.069 0.000 1.153 141 P CA 1.198 64.228 63.100 -0.118 0.000 0.853 141 P CB 0.433 32.070 31.700 -0.104 0.000 0.788 142 A N -0.792 121.997 122.820 -0.052 0.000 2.119 142 A HA -0.032 4.290 4.320 0.004 0.000 0.217 142 A C 2.323 179.875 177.584 -0.053 0.000 1.153 142 A CA 0.562 52.574 52.037 -0.043 0.000 0.692 142 A CB -1.373 17.604 19.000 -0.038 0.000 0.799 142 A HN 0.186 nan 8.150 nan 0.000 0.458 143 L N -1.832 119.343 121.223 -0.079 0.000 2.004 143 L HA -0.075 4.268 4.340 0.004 0.000 0.205 143 L C 2.376 179.142 176.870 -0.172 0.000 1.089 143 L CA 1.491 56.232 54.840 -0.166 0.000 0.756 143 L CB -0.406 41.486 42.059 -0.278 0.000 0.900 143 L HN 0.462 nan 8.230 nan 0.000 0.440 144 Y N 0.054 120.309 120.300 -0.074 0.000 2.421 144 Y HA -0.101 4.450 4.550 0.002 0.000 0.292 144 Y C 2.417 178.306 175.900 -0.017 0.000 1.136 144 Y CA 0.941 59.026 58.100 -0.025 0.000 1.255 144 Y CB -0.881 37.506 38.460 -0.122 0.000 0.991 144 Y HN 0.308 nan 8.280 nan 0.000 0.552 145 G N -0.171 108.663 108.800 0.057 0.000 2.448 145 G HA2 -0.190 3.772 3.960 0.004 0.000 0.219 145 G HA3 -0.190 3.772 3.960 0.004 0.000 0.219 145 G C 1.580 176.512 174.900 0.053 0.000 1.127 145 G CA 0.903 46.028 45.100 0.042 0.000 0.766 145 G HN 0.257 nan 8.290 nan 0.000 0.552 146 E N 0.332 120.551 120.200 0.032 0.000 2.060 146 E HA 0.080 4.433 4.350 0.004 0.000 0.189 146 E C 2.781 179.410 176.600 0.049 0.000 0.974 146 E CA 0.050 56.466 56.400 0.026 0.000 0.808 146 E CB -0.486 29.212 29.700 -0.004 0.000 0.768 146 E HN 0.393 nan 8.360 nan 0.000 0.453 147 L N 1.087 122.343 121.223 0.056 0.000 1.997 147 L HA -0.237 4.106 4.340 0.004 0.000 0.216 147 L C 2.545 179.494 176.870 0.131 0.000 1.074 147 L CA 1.564 56.459 54.840 0.092 0.000 0.763 147 L CB -0.792 41.342 42.059 0.125 0.000 0.890 147 L HN 0.077 nan 8.230 nan 0.000 0.434 148 A N -0.034 122.890 122.820 0.173 0.000 2.093 148 A HA -0.249 4.073 4.320 0.004 0.000 0.222 148 A C 2.190 179.842 177.584 0.112 0.000 1.162 148 A CA 1.950 54.087 52.037 0.166 0.000 0.655 148 A CB -0.468 18.646 19.000 0.191 0.000 0.805 148 A HN 0.485 nan 8.150 nan 0.000 0.461 149 K N -1.540 118.913 120.400 0.088 0.000 2.365 149 K HA 0.337 4.659 4.320 0.004 0.000 0.197 149 K C 0.881 177.517 176.600 0.060 0.000 1.042 149 K CA 0.499 56.825 56.287 0.065 0.000 0.987 149 K CB 0.118 32.648 32.500 0.049 0.000 0.779 149 K HN 0.533 nan 8.250 nan 0.000 0.484 150 G N 1.021 109.862 108.800 0.068 0.000 2.320 150 G HA2 0.068 4.031 3.960 0.004 0.000 0.297 150 G HA3 0.068 4.031 3.960 0.004 0.000 0.297 150 G C -2.148 172.793 174.900 0.068 0.000 1.344 150 G CA -0.981 44.157 45.100 0.064 0.000 0.851 150 G HN 0.098 nan 8.290 nan 0.000 0.567 151 Q N -1.647 118.192 119.800 0.065 0.000 2.389 151 Q HA 0.756 5.099 4.340 0.004 0.000 0.277 151 Q C -0.864 175.158 176.000 0.037 0.000 1.082 151 Q CA -0.540 55.304 55.803 0.069 0.000 0.810 151 Q CB 2.266 31.070 28.738 0.110 0.000 1.374 151 Q HN 1.388 nan 8.270 nan 0.000 0.422 152 S N 0.554 116.278 115.700 0.039 0.000 2.486 152 S HA 0.378 4.850 4.470 0.004 0.000 0.144 152 S C -2.573 172.051 174.600 0.039 0.000 1.542 152 S CA -0.875 57.333 58.200 0.013 0.000 1.262 152 S CB 0.368 63.570 63.200 0.003 0.000 1.462 152 S HN 0.658 nan 8.310 nan 0.000 0.381 153 P HA 0.336 nan 4.420 nan 0.000 0.275 153 P C -2.231 175.126 177.300 0.095 0.000 1.227 153 P CA -1.217 61.961 63.100 0.130 0.000 0.781 153 P CB 1.312 33.119 31.700 0.179 0.000 0.906 154 P HA 0.092 nan 4.420 nan 0.000 0.239 154 P C -0.111 177.095 177.300 -0.157 0.000 1.188 154 P CA 0.572 63.639 63.100 -0.054 0.000 0.794 154 P CB 0.337 31.967 31.700 -0.117 0.000 0.937 155 F N 0.169 120.183 119.950 0.107 0.000 2.507 155 F HA 0.573 5.104 4.527 0.006 0.000 0.327 155 F C 0.733 176.583 175.800 0.084 0.000 1.068 155 F CA -1.210 56.858 58.000 0.114 0.000 0.965 155 F CB 1.573 40.691 39.000 0.198 0.000 1.192 155 F HN -0.315 nan 8.300 nan 0.000 0.476 156 M N 2.876 122.649 119.600 0.287 0.000 2.259 156 M HA 0.695 5.178 4.480 0.004 0.000 0.304 156 M C -2.178 174.210 176.300 0.147 0.000 1.019 156 M CA -0.555 54.872 55.300 0.212 0.000 0.922 156 M CB 1.527 34.246 32.600 0.198 0.000 1.600 156 M HN 0.374 nan 8.290 nan 0.000 0.433 157 V N 5.141 125.048 119.914 -0.013 0.000 2.604 157 V HA 0.541 4.664 4.120 0.004 0.000 0.305 157 V C -1.258 174.760 176.094 -0.126 0.000 1.043 157 V CA -0.459 61.824 62.300 -0.028 0.000 0.888 157 V CB 2.078 33.805 31.823 -0.161 0.000 0.995 157 V HN 0.763 nan 8.190 nan 0.000 0.429 158 F N 3.132 123.098 119.950 0.027 0.000 2.375 158 F HA 0.776 5.305 4.527 0.004 0.000 0.361 158 F C 0.428 176.258 175.800 0.050 0.000 1.117 158 F CA -0.168 57.854 58.000 0.035 0.000 1.037 158 F CB 1.621 40.647 39.000 0.043 0.000 1.192 158 F HN 0.614 nan 8.300 nan 0.000 0.452 159 A N 2.435 125.369 122.820 0.191 0.000 2.469 159 A HA 0.610 4.933 4.320 0.004 0.000 0.299 159 A C -0.994 176.708 177.584 0.195 0.000 1.098 159 A CA -0.775 51.372 52.037 0.184 0.000 0.737 159 A CB 1.059 20.131 19.000 0.119 0.000 1.312 159 A HN 0.785 nan 8.150 nan 0.000 0.414 160 C N 0.286 119.733 119.300 0.246 0.000 2.657 160 C HA 0.390 4.853 4.460 0.004 0.000 0.404 160 C C 1.901 176.992 174.990 0.169 0.000 1.291 160 C CA 0.418 59.588 59.018 0.254 0.000 2.218 160 C CB 0.221 28.196 27.740 0.391 0.000 2.687 160 C HN 0.842 nan 8.230 nan 0.000 0.634 161 S N 1.567 117.349 115.700 0.137 0.000 2.515 161 S HA -0.069 4.404 4.470 0.004 0.000 0.231 161 S C 0.586 175.218 174.600 0.054 0.000 0.987 161 S CA 0.432 58.672 58.200 0.066 0.000 0.936 161 S CB -0.523 62.700 63.200 0.040 0.000 0.766 161 S HN 0.933 nan 8.310 nan 0.000 0.528 162 D N 2.108 122.568 120.400 0.099 0.000 2.658 162 D HA -0.070 4.572 4.640 0.004 0.000 0.230 162 D C 1.196 177.490 176.300 -0.011 0.000 1.118 162 D CA 0.457 54.491 54.000 0.057 0.000 0.848 162 D CB 0.720 41.553 40.800 0.055 0.000 1.160 162 D HN 0.308 nan 8.370 nan 0.000 0.497 163 S N 3.968 119.646 115.700 -0.037 0.000 2.474 163 S HA -0.112 4.361 4.470 0.004 0.000 0.235 163 S C 1.496 176.032 174.600 -0.107 0.000 0.997 163 S CA 0.469 58.625 58.200 -0.073 0.000 0.949 163 S CB 0.047 63.202 63.200 -0.075 0.000 0.766 163 S HN 0.551 nan 8.310 nan 0.000 0.517 164 R N 0.886 121.319 120.500 -0.113 0.000 2.310 164 R HA 0.177 4.520 4.340 0.004 0.000 0.202 164 R C 0.922 177.227 176.300 0.008 0.000 0.933 164 R CA 0.772 56.786 56.100 -0.143 0.000 1.054 164 R CB 0.247 30.342 30.300 -0.342 0.000 0.985 164 R HN 0.539 nan 8.270 nan 0.000 0.489 165 V N -3.389 116.541 119.914 0.027 0.000 2.925 165 V HA 0.224 4.347 4.120 0.004 0.000 0.361 165 V C 0.152 176.287 176.094 0.069 0.000 1.361 165 V CA -1.172 61.215 62.300 0.147 0.000 1.184 165 V CB -0.100 31.818 31.823 0.159 0.000 1.245 165 V HN 0.158 nan 8.190 nan 0.000 0.575 166 C N 5.191 124.482 119.300 -0.015 0.000 2.519 166 C HA 0.232 4.694 4.460 0.004 0.000 0.402 166 C C 0.649 175.665 174.990 0.043 0.000 1.475 166 C CA 0.228 59.234 59.018 -0.019 0.000 1.504 166 C CB 0.588 28.273 27.740 -0.093 0.000 2.454 166 C HN 0.692 nan 8.230 nan 0.000 0.615 167 P HA -0.124 nan 4.420 nan 0.000 0.216 167 P C 1.473 178.840 177.300 0.112 0.000 1.150 167 P CA 1.775 64.891 63.100 0.027 0.000 0.843 167 P CB 0.008 31.650 31.700 -0.097 0.000 0.787 168 S N -1.244 114.510 115.700 0.089 0.000 2.442 168 S HA -0.137 4.336 4.470 0.004 0.000 0.236 168 S C 1.767 176.450 174.600 0.138 0.000 1.007 168 S CA 1.112 59.408 58.200 0.161 0.000 0.965 168 S CB -0.853 62.409 63.200 0.104 0.000 0.773 168 S HN 0.355 nan 8.310 nan 0.000 0.504 169 H N -0.046 119.026 119.070 0.003 0.000 2.370 169 H HA 0.197 4.755 4.556 0.004 0.000 0.304 169 H C 2.083 177.365 175.328 -0.076 0.000 1.055 169 H CA 1.052 57.083 56.048 -0.028 0.000 1.373 169 H CB -0.258 29.487 29.762 -0.029 0.000 1.423 169 H HN 0.122 nan 8.280 nan 0.000 0.533 170 V N 0.448 120.375 119.914 0.020 0.000 2.515 170 V HA -0.131 3.991 4.120 0.004 0.000 0.250 170 V C 1.489 177.447 176.094 -0.226 0.000 1.058 170 V CA 1.427 63.610 62.300 -0.196 0.000 1.064 170 V CB -0.243 31.356 31.823 -0.372 0.000 0.675 170 V HN 0.333 nan 8.190 nan 0.000 0.461 171 L N -0.459 120.693 121.223 -0.117 0.000 2.910 171 L HA 0.344 4.686 4.340 0.004 0.000 0.252 171 L C 0.568 177.240 176.870 -0.330 0.000 1.195 171 L CA -0.029 54.654 54.840 -0.262 0.000 1.003 171 L CB -0.081 41.860 42.059 -0.196 0.000 1.328 171 L HN 0.294 nan 8.230 nan 0.000 0.540 172 D N 0.931 121.232 120.400 -0.165 0.000 2.686 172 D HA -0.259 4.384 4.640 0.004 0.000 0.235 172 D C -0.126 176.068 176.300 -0.177 0.000 1.160 172 D CA 0.626 54.529 54.000 -0.163 0.000 0.645 172 D CB -0.912 39.772 40.800 -0.194 0.000 1.039 172 D HN 0.071 nan 8.370 nan 0.000 0.423 173 F N 0.441 120.303 119.950 -0.147 0.000 2.459 173 F HA 0.303 4.833 4.527 0.004 0.000 0.346 173 F C 1.455 177.207 175.800 -0.080 0.000 1.128 173 F CA 0.175 58.095 58.000 -0.133 0.000 1.268 173 F CB 0.674 39.593 39.000 -0.135 0.000 1.161 173 F HN -0.073 nan 8.300 nan 0.000 0.583 174 Q N 3.648 123.529 119.800 0.135 0.000 2.266 174 Q HA 0.321 4.663 4.340 0.004 0.000 0.261 174 Q C -2.403 173.660 176.000 0.104 0.000 0.985 174 Q CA -2.559 53.292 55.803 0.080 0.000 0.873 174 Q CB 1.119 29.865 28.738 0.013 0.000 1.306 174 Q HN 0.270 nan 8.270 nan 0.000 0.447 175 P HA -0.029 nan 4.420 nan 0.000 0.260 175 P C 0.438 177.781 177.300 0.071 0.000 1.185 175 P CA 1.062 64.225 63.100 0.106 0.000 0.763 175 P CB 0.322 32.137 31.700 0.192 0.000 0.776 176 G N 2.981 111.840 108.800 0.099 0.000 2.231 176 G HA2 -0.203 3.760 3.960 0.004 0.000 0.206 176 G HA3 -0.203 3.760 3.960 0.004 0.000 0.206 176 G C 0.883 175.863 174.900 0.133 0.000 0.996 176 G CA 0.076 45.236 45.100 0.098 0.000 0.645 176 G HN 0.507 nan 8.290 nan 0.000 0.498 177 E N 0.045 120.350 120.200 0.175 0.000 2.075 177 E HA 0.471 4.824 4.350 0.004 0.000 0.190 177 E C 1.265 178.064 176.600 0.333 0.000 0.969 177 E CA 0.886 57.457 56.400 0.285 0.000 0.815 177 E CB 0.215 30.137 29.700 0.370 0.000 0.776 177 E HN 0.734 nan 8.360 nan 0.000 0.457 178 A N 0.543 123.459 122.820 0.160 0.000 2.371 178 A HA 0.439 4.761 4.320 0.004 0.000 0.311 178 A C -1.462 176.145 177.584 0.037 0.000 1.068 178 A CA -0.564 51.486 52.037 0.022 0.000 0.744 178 A CB 0.710 19.377 19.000 -0.554 0.000 1.239 178 A HN 0.188 nan 8.150 nan 0.000 0.435 179 F N 3.587 123.505 119.950 -0.053 0.000 2.390 179 F HA 0.527 5.057 4.527 0.004 0.000 0.361 179 F C -0.449 175.265 175.800 -0.143 0.000 1.124 179 F CA -0.277 57.690 58.000 -0.056 0.000 1.149 179 F CB 0.806 39.805 39.000 -0.001 0.000 1.160 179 F HN 0.297 nan 8.300 nan 0.000 0.501 180 V N 6.975 126.636 119.914 -0.421 0.000 2.435 180 V HA 0.419 4.541 4.120 0.004 0.000 0.290 180 V C -0.445 175.339 176.094 -0.518 0.000 1.030 180 V CA -0.914 61.136 62.300 -0.417 0.000 0.881 180 V CB 1.393 33.024 31.823 -0.321 0.000 0.983 180 V HN 0.476 nan 8.190 nan 0.000 0.445 181 V N 6.234 125.840 119.914 -0.513 0.000 2.357 181 V HA 0.524 4.647 4.120 0.004 0.000 0.284 181 V C 0.071 176.007 176.094 -0.264 0.000 1.018 181 V CA -0.579 61.428 62.300 -0.488 0.000 0.841 181 V CB 1.399 32.713 31.823 -0.848 0.000 0.991 181 V HN 0.825 nan 8.190 nan 0.000 0.437 182 R N 4.376 124.790 120.500 -0.144 0.000 2.480 182 R HA 0.630 4.973 4.340 0.004 0.000 0.306 182 R C -0.750 175.559 176.300 0.015 0.000 0.958 182 R CA -0.602 55.480 56.100 -0.030 0.000 0.861 182 R CB 2.062 32.329 30.300 -0.055 0.000 1.171 182 R HN 0.934 nan 8.270 nan 0.000 0.445 183 N N -0.811 117.955 118.700 0.111 0.000 3.039 183 N HA 0.158 4.900 4.740 0.004 0.000 0.257 183 N C -1.148 174.475 175.510 0.190 0.000 1.497 183 N CA -0.855 52.257 53.050 0.103 0.000 0.861 183 N CB 0.773 39.367 38.487 0.178 0.000 1.479 183 N HN 0.091 nan 8.380 nan 0.000 0.547 184 V N 0.633 120.659 119.914 0.188 0.000 2.485 184 V HA 0.391 4.513 4.120 0.004 0.000 0.287 184 V C 1.189 177.550 176.094 0.445 0.000 1.022 184 V CA 0.771 63.249 62.300 0.296 0.000 1.067 184 V CB -0.453 31.533 31.823 0.273 0.000 0.967 184 V HN 1.221 nan 8.190 nan 0.000 0.479 185 A N 5.195 128.192 122.820 0.295 0.000 2.847 185 A HA -0.234 4.088 4.320 0.004 0.000 0.263 185 A C 0.916 178.611 177.584 0.185 0.000 1.391 185 A CA 1.076 53.233 52.037 0.200 0.000 0.866 185 A CB -2.467 16.629 19.000 0.160 0.000 1.057 185 A HN 2.371 nan 8.150 nan 0.000 0.673 186 N N -2.812 116.041 118.700 0.254 0.000 2.708 186 N HA -0.149 4.593 4.740 0.004 0.000 0.251 186 N C -0.308 175.302 175.510 0.168 0.000 1.017 186 N CA 1.545 54.750 53.050 0.258 0.000 0.742 186 N CB -2.099 36.521 38.487 0.223 0.000 0.943 186 N HN 0.892 nan 8.380 nan 0.000 0.539 187 L N -0.501 120.825 121.223 0.171 0.000 2.395 187 L HA 0.505 4.847 4.340 0.004 0.000 0.269 187 L C 0.344 177.127 176.870 -0.144 0.000 1.133 187 L CA -1.056 53.744 54.840 -0.067 0.000 0.812 187 L CB 1.288 43.170 42.059 -0.294 0.000 1.125 187 L HN 0.078 nan 8.230 nan 0.000 0.452 188 V N 4.161 123.870 119.914 -0.340 0.000 2.325 188 V HA 0.298 4.420 4.120 0.004 0.000 0.280 188 V C -1.990 173.910 176.094 -0.323 0.000 1.016 188 V CA -1.481 60.565 62.300 -0.422 0.000 0.818 188 V CB 1.252 32.679 31.823 -0.659 0.000 1.019 188 V HN 0.607 nan 8.190 nan 0.000 0.434 189 P HA 0.311 nan 4.420 nan 0.000 0.274 189 P C -2.674 174.507 177.300 -0.199 0.000 1.246 189 P CA -1.638 61.133 63.100 -0.548 0.000 0.795 189 P CB 0.522 31.397 31.700 -1.376 0.000 1.006 190 P HA 0.040 nan 4.420 nan 0.000 0.274 190 P C -0.333 176.940 177.300 -0.044 0.000 1.256 190 P CA -0.308 62.756 63.100 -0.060 0.000 0.795 190 P CB 0.299 31.966 31.700 -0.055 0.000 1.038 191 Y N 1.101 121.068 120.300 -0.555 0.000 2.804 191 Y HA -0.010 4.543 4.550 0.004 0.000 0.338 191 Y C 0.194 176.035 175.900 -0.098 0.000 1.252 191 Y CA 0.918 58.667 58.100 -0.585 0.000 1.576 191 Y CB -0.202 37.780 38.460 -0.797 0.000 1.223 191 Y HN 0.268 nan 8.280 nan 0.000 0.536 192 D N 5.901 126.379 120.400 0.129 0.000 2.452 192 D HA 0.064 4.707 4.640 0.004 0.000 0.226 192 D C -0.155 176.186 176.300 0.069 0.000 1.366 192 D CA -0.338 53.777 54.000 0.191 0.000 0.986 192 D CB 1.397 42.353 40.800 0.261 0.000 1.420 192 D HN 0.771 nan 8.370 nan 0.000 0.583 193 Q N 1.341 121.163 119.800 0.037 0.000 2.291 193 Q HA -0.017 4.325 4.340 0.004 0.000 0.205 193 Q C 1.758 177.774 176.000 0.028 0.000 0.970 193 Q CA 1.342 57.156 55.803 0.019 0.000 0.876 193 Q CB 0.392 29.165 28.738 0.058 0.000 0.935 193 Q HN 0.513 nan 8.270 nan 0.000 0.455 194 A N 1.177 124.005 122.820 0.014 0.000 1.903 194 A HA -0.083 4.240 4.320 0.004 0.000 0.213 194 A C 1.706 179.247 177.584 -0.072 0.000 1.185 194 A CA 0.970 52.998 52.037 -0.016 0.000 0.628 194 A CB 0.103 19.095 19.000 -0.013 0.000 0.830 194 A HN 0.120 nan 8.150 nan 0.000 0.446 195 K N -2.214 118.076 120.400 -0.184 0.000 2.354 195 K HA 0.179 4.501 4.320 0.004 0.000 0.194 195 K C -0.494 175.820 176.600 -0.477 0.000 1.045 195 K CA 0.445 56.477 56.287 -0.426 0.000 1.026 195 K CB 0.340 32.352 32.500 -0.814 0.000 0.866 195 K HN 0.584 nan 8.250 nan 0.000 0.530 196 Y N -0.279 120.102 120.300 0.135 0.000 2.577 196 Y HA 0.330 4.882 4.550 0.004 0.000 0.307 196 Y C 1.124 177.111 175.900 0.146 0.000 0.940 196 Y CA -0.746 57.462 58.100 0.181 0.000 1.132 196 Y CB 0.838 39.424 38.460 0.210 0.000 1.184 196 Y HN -0.018 nan 8.280 nan 0.000 0.611 197 A N 0.299 123.238 122.820 0.199 0.000 1.972 197 A HA -0.073 4.250 4.320 0.004 0.000 0.219 197 A C 2.355 180.033 177.584 0.156 0.000 1.169 197 A CA 1.883 54.005 52.037 0.142 0.000 0.635 197 A CB -0.884 18.164 19.000 0.080 0.000 0.810 197 A HN 0.694 nan 8.150 nan 0.000 0.446 198 G N -0.559 108.339 108.800 0.164 0.000 2.514 198 G HA2 -0.236 3.727 3.960 0.004 0.000 0.217 198 G HA3 -0.236 3.727 3.960 0.004 0.000 0.217 198 G C 1.614 176.621 174.900 0.178 0.000 1.198 198 G CA 1.794 46.971 45.100 0.128 0.000 0.780 198 G HN 0.415 nan 8.290 nan 0.000 0.565 199 T N 1.096 115.814 114.554 0.272 0.000 2.595 199 T HA -0.081 4.271 4.350 0.004 0.000 0.264 199 T C 2.510 177.374 174.700 0.272 0.000 1.058 199 T CA 1.792 64.085 62.100 0.322 0.000 1.166 199 T CB -1.022 68.065 68.868 0.365 0.000 0.863 199 T HN 0.393 nan 8.240 nan 0.000 0.415 200 G N 1.123 110.102 108.800 0.299 0.000 2.507 200 G HA2 -0.150 3.812 3.960 0.004 0.000 0.221 200 G HA3 -0.150 3.812 3.960 0.004 0.000 0.221 200 G C 1.774 176.827 174.900 0.256 0.000 1.119 200 G CA 1.174 46.467 45.100 0.322 0.000 0.751 200 G HN 0.621 nan 8.290 nan 0.000 0.574 201 A N 0.990 123.926 122.820 0.193 0.000 1.898 201 A HA 0.348 4.670 4.320 0.004 0.000 0.216 201 A C 2.839 180.542 177.584 0.199 0.000 1.181 201 A CA 2.154 54.284 52.037 0.155 0.000 0.620 201 A CB -0.781 18.276 19.000 0.094 0.000 0.819 201 A HN 0.796 nan 8.150 nan 0.000 0.442 202 A N 0.084 123.036 122.820 0.221 0.000 1.877 202 A HA -0.075 4.248 4.320 0.004 0.000 0.216 202 A C 2.130 179.917 177.584 0.339 0.000 1.186 202 A CA 1.522 53.765 52.037 0.343 0.000 0.620 202 A CB -0.641 18.486 19.000 0.210 0.000 0.822 202 A HN 0.488 nan 8.150 nan 0.000 0.443 203 I N -0.576 120.145 120.570 0.252 0.000 2.179 203 I HA -0.271 3.901 4.170 0.004 0.000 0.242 203 I C 2.606 178.819 176.117 0.160 0.000 1.088 203 I CA 1.902 63.331 61.300 0.216 0.000 1.357 203 I CB -0.397 37.660 38.000 0.095 0.000 1.051 203 I HN 0.544 nan 8.210 nan 0.000 0.409 204 E N 0.271 120.531 120.200 0.100 0.000 2.153 204 E HA -0.275 4.077 4.350 0.004 0.000 0.194 204 E C 2.187 178.720 176.600 -0.111 0.000 0.988 204 E CA 1.250 57.444 56.400 -0.343 0.000 0.811 204 E CB -0.058 29.484 29.700 -0.264 0.000 0.746 204 E HN 0.499 nan 8.360 nan 0.000 0.466 205 Y N 0.434 120.701 120.300 -0.054 0.000 2.176 205 Y HA -0.010 4.542 4.550 0.004 0.000 0.291 205 Y C 2.157 177.896 175.900 -0.267 0.000 1.122 205 Y CA 1.537 59.611 58.100 -0.044 0.000 1.128 205 Y CB -0.566 37.866 38.460 -0.047 0.000 1.005 205 Y HN 0.113 nan 8.280 nan 0.000 0.509 206 A N -0.605 121.984 122.820 -0.385 0.000 1.883 206 A HA -0.171 4.152 4.320 0.004 0.000 0.217 206 A C 2.318 179.706 177.584 -0.327 0.000 1.186 206 A CA 2.293 53.974 52.037 -0.594 0.000 0.624 206 A CB -1.360 17.421 19.000 -0.365 0.000 0.822 206 A HN 0.319 nan 8.150 nan 0.000 0.444 207 V N -0.141 119.662 119.914 -0.185 0.000 2.229 207 V HA -0.206 3.917 4.120 0.004 0.000 0.243 207 V C 2.431 178.388 176.094 -0.229 0.000 1.042 207 V CA 2.021 64.243 62.300 -0.130 0.000 1.000 207 V CB -0.729 31.109 31.823 0.025 0.000 0.637 207 V HN 0.553 nan 8.190 nan 0.000 0.446 208 L N -1.223 119.786 121.223 -0.357 0.000 2.492 208 L HA 0.043 4.386 4.340 0.004 0.000 0.223 208 L C 2.208 178.645 176.870 -0.722 0.000 1.132 208 L CA 0.697 55.236 54.840 -0.503 0.000 0.850 208 L CB -0.419 41.269 42.059 -0.619 0.000 0.966 208 L HN 0.473 nan 8.230 nan 0.000 0.454 209 H N -1.279 117.539 119.070 -0.419 0.000 2.326 209 H HA 0.207 4.766 4.556 0.004 0.000 0.272 209 H C 2.086 177.120 175.328 -0.489 0.000 0.949 209 H CA 0.385 56.135 56.048 -0.496 0.000 1.175 209 H CB 0.501 29.796 29.762 -0.778 0.000 1.462 209 H HN 0.152 nan 8.280 nan 0.000 0.514 210 L N 1.038 121.964 121.223 -0.496 0.000 2.395 210 L HA -0.028 4.315 4.340 0.004 0.000 0.218 210 L C 0.457 177.184 176.870 -0.238 0.000 1.130 210 L CA 0.443 55.062 54.840 -0.368 0.000 0.826 210 L CB 0.031 41.817 42.059 -0.455 0.000 0.941 210 L HN 0.102 nan 8.230 nan 0.000 0.451 211 K N -0.320 119.934 120.400 -0.243 0.000 3.129 211 K HA -0.142 4.180 4.320 0.004 0.000 0.273 211 K C 0.181 176.704 176.600 -0.129 0.000 1.123 211 K CA 0.762 56.948 56.287 -0.168 0.000 0.800 211 K CB -2.760 29.660 32.500 -0.132 0.000 1.238 211 K HN 0.348 nan 8.250 nan 0.000 0.492 212 V N -2.109 117.723 119.914 -0.136 0.000 3.209 212 V HA 0.017 4.140 4.120 0.004 0.000 0.305 212 V C 1.528 177.567 176.094 -0.091 0.000 1.127 212 V CA 0.824 63.068 62.300 -0.094 0.000 1.235 212 V CB 1.189 32.977 31.823 -0.058 0.000 0.987 212 V HN 0.251 nan 8.190 nan 0.000 0.499 213 S N 1.402 117.027 115.700 -0.126 0.000 2.497 213 S HA 0.253 4.726 4.470 0.004 0.000 0.218 213 S C 0.454 174.975 174.600 -0.133 0.000 1.023 213 S CA -0.097 58.023 58.200 -0.133 0.000 0.913 213 S CB -0.283 62.810 63.200 -0.178 0.000 0.800 213 S HN 0.919 nan 8.310 nan 0.000 0.505 214 N N 0.548 119.153 118.700 -0.159 0.000 2.284 214 N HA 0.515 5.257 4.740 0.004 0.000 0.289 214 N C -1.537 174.008 175.510 0.058 0.000 1.179 214 N CA -0.384 52.617 53.050 -0.081 0.000 0.774 214 N CB 2.079 40.444 38.487 -0.202 0.000 1.548 214 N HN 0.029 nan 8.380 nan 0.000 0.473 215 I N 1.422 122.056 120.570 0.106 0.000 2.468 215 I HA 0.307 4.480 4.170 0.004 0.000 0.285 215 I C -0.860 175.361 176.117 0.173 0.000 1.039 215 I CA -0.805 60.598 61.300 0.172 0.000 1.074 215 I CB 2.001 40.097 38.000 0.161 0.000 1.228 215 I HN 0.044 nan 8.210 nan 0.000 0.436 216 V N 6.794 126.843 119.914 0.224 0.000 2.448 216 V HA 0.415 4.537 4.120 0.004 0.000 0.295 216 V C -0.081 176.118 176.094 0.175 0.000 1.025 216 V CA -0.802 61.596 62.300 0.164 0.000 0.859 216 V CB 2.155 34.106 31.823 0.214 0.000 0.988 216 V HN 0.359 nan 8.190 nan 0.000 0.431 217 V N 6.325 126.278 119.914 0.065 0.000 2.333 217 V HA 0.448 4.570 4.120 0.004 0.000 0.274 217 V C -0.080 176.023 176.094 0.015 0.000 1.028 217 V CA -0.203 62.142 62.300 0.076 0.000 0.851 217 V CB 1.212 33.009 31.823 -0.043 0.000 1.000 217 V HN 0.689 nan 8.190 nan 0.000 0.456 218 I N 4.913 125.549 120.570 0.111 0.000 2.328 218 I HA 0.503 4.676 4.170 0.004 0.000 0.287 218 I C 1.049 177.248 176.117 0.137 0.000 1.012 218 I CA -0.074 61.291 61.300 0.108 0.000 1.195 218 I CB 1.326 39.451 38.000 0.208 0.000 1.350 218 I HN 0.665 nan 8.210 nan 0.000 0.464 219 G N 4.109 112.980 108.800 0.118 0.000 2.547 219 G HA2 0.560 4.522 3.960 0.004 0.000 0.291 219 G HA3 0.560 4.522 3.960 0.004 0.000 0.291 219 G C -0.955 173.974 174.900 0.049 0.000 1.211 219 G CA -0.083 45.094 45.100 0.127 0.000 0.950 219 G HN 0.804 nan 8.290 nan 0.000 0.504 220 H N -2.582 116.429 119.070 -0.098 0.000 3.064 220 H HA 0.604 5.163 4.556 0.005 0.000 0.352 220 H C -0.131 174.895 175.328 -0.504 0.000 1.260 220 H CA -0.455 55.306 56.048 -0.478 0.000 1.160 220 H CB 0.553 30.154 29.762 -0.268 0.000 1.879 220 H HN 0.656 nan 8.280 nan 0.000 0.544 221 S N 1.168 116.448 115.700 -0.700 0.000 2.573 221 S HA 0.403 4.875 4.470 0.004 0.000 0.277 221 S C 0.995 175.395 174.600 -0.333 0.000 1.346 221 S CA -0.264 57.642 58.200 -0.492 0.000 1.034 221 S CB 0.323 63.120 63.200 -0.672 0.000 0.879 221 S HN 2.034 nan 8.310 nan 0.000 0.528 222 A N -0.077 122.679 122.820 -0.106 0.000 2.739 222 A HA -0.181 4.141 4.320 0.004 0.000 0.296 222 A C 0.526 178.237 177.584 0.212 0.000 1.488 222 A CA 0.332 52.431 52.037 0.103 0.000 0.746 222 A CB -2.494 16.692 19.000 0.310 0.000 1.047 222 A HN 1.545 nan 8.150 nan 0.000 0.477 223 C N 0.418 119.710 119.300 -0.014 0.000 2.482 223 C HA 0.535 4.997 4.460 0.004 0.000 0.378 223 C C 2.042 177.077 174.990 0.074 0.000 1.284 223 C CA 0.451 59.437 59.018 -0.054 0.000 1.826 223 C CB -0.475 26.995 27.740 -0.450 0.000 2.473 223 C HN 1.229 nan 8.230 nan 0.000 0.562 224 G N 4.303 113.204 108.800 0.168 0.000 2.422 224 G HA2 -0.039 3.923 3.960 0.004 0.000 0.218 224 G HA3 -0.039 3.923 3.960 0.004 0.000 0.218 224 G C 1.604 176.580 174.900 0.126 0.000 1.146 224 G CA 1.015 46.197 45.100 0.138 0.000 0.769 224 G HN 1.009 nan 8.290 nan 0.000 0.547 225 G N 1.144 110.033 108.800 0.148 0.000 2.440 225 G HA2 -0.177 3.786 3.960 0.004 0.000 0.218 225 G HA3 -0.177 3.786 3.960 0.004 0.000 0.218 225 G C 1.624 176.603 174.900 0.133 0.000 1.154 225 G CA 0.901 46.108 45.100 0.178 0.000 0.767 225 G HN 0.328 nan 8.290 nan 0.000 0.552 226 I N 0.658 121.263 120.570 0.059 0.000 2.439 226 I HA -0.023 4.150 4.170 0.004 0.000 0.251 226 I C 2.470 178.608 176.117 0.035 0.000 1.139 226 I CA 0.941 62.256 61.300 0.025 0.000 1.438 226 I CB -0.796 37.179 38.000 -0.042 0.000 1.085 226 I HN 0.207 nan 8.210 nan 0.000 0.427 227 K N 1.000 121.424 120.400 0.040 0.000 2.057 227 K HA -0.135 4.188 4.320 0.004 0.000 0.207 227 K C 2.166 178.766 176.600 0.001 0.000 1.049 227 K CA 1.499 57.821 56.287 0.058 0.000 0.931 227 K CB -0.302 32.247 32.500 0.082 0.000 0.714 227 K HN 0.356 nan 8.250 nan 0.000 0.440 228 G N 1.611 110.394 108.800 -0.028 0.000 2.453 228 G HA2 -0.284 3.678 3.960 0.004 0.000 0.215 228 G HA3 -0.284 3.678 3.960 0.004 0.000 0.215 228 G C 1.367 176.256 174.900 -0.019 0.000 1.201 228 G CA 0.941 45.901 45.100 -0.233 0.000 0.784 228 G HN 0.326 nan 8.290 nan 0.000 0.545 229 L N 0.511 121.884 121.223 0.251 0.000 2.123 229 L HA -0.147 4.195 4.340 0.004 0.000 0.217 229 L C 2.630 179.674 176.870 0.290 0.000 1.081 229 L CA 1.719 56.775 54.840 0.361 0.000 0.772 229 L CB -0.449 41.702 42.059 0.153 0.000 0.890 229 L HN 0.267 nan 8.230 nan 0.000 0.437 230 L N -1.037 120.271 121.223 0.142 0.000 2.044 230 L HA -0.143 4.200 4.340 0.004 0.000 0.205 230 L C 2.694 179.635 176.870 0.119 0.000 1.075 230 L CA 1.351 56.273 54.840 0.138 0.000 0.747 230 L CB -0.683 41.465 42.059 0.148 0.000 0.903 230 L HN 0.551 nan 8.230 nan 0.000 0.435 231 S N -0.285 115.408 115.700 -0.011 0.000 2.357 231 S HA -0.093 4.379 4.470 0.004 0.000 0.221 231 S C 0.882 175.442 174.600 -0.067 0.000 1.031 231 S CA 0.011 58.145 58.200 -0.109 0.000 0.982 231 S CB -0.975 62.054 63.200 -0.286 0.000 0.853 231 S HN 0.123 nan 8.310 nan 0.000 0.458 232 F N 3.594 123.547 119.950 0.005 0.000 2.629 232 F HA 0.126 4.655 4.527 0.004 0.000 0.377 232 F C -0.726 175.015 175.800 -0.098 0.000 1.101 232 F CA -1.401 56.476 58.000 -0.204 0.000 1.301 232 F CB 0.360 39.014 39.000 -0.577 0.000 1.062 232 F HN 0.187 nan 8.300 nan 0.000 0.583 233 P HA -0.072 nan 4.420 nan 0.000 0.226 233 P C 0.140 177.571 177.300 0.217 0.000 1.161 233 P CA 0.579 63.753 63.100 0.123 0.000 0.804 233 P CB 0.096 31.838 31.700 0.070 0.000 0.829 234 F N 1.816 121.821 119.950 0.091 0.000 2.943 234 F HA -0.175 4.354 4.527 0.004 0.000 0.258 234 F C 0.623 176.499 175.800 0.126 0.000 0.995 234 F CA 1.056 59.122 58.000 0.110 0.000 0.896 234 F CB -2.276 36.779 39.000 0.091 0.000 0.821 234 F HN 0.166 nan 8.300 nan 0.000 0.828 235 D N -0.927 119.591 120.400 0.196 0.000 2.440 235 D HA 0.394 5.036 4.640 0.004 0.000 0.216 235 D C 1.667 178.041 176.300 0.124 0.000 1.150 235 D CA 0.648 54.736 54.000 0.146 0.000 0.832 235 D CB 0.542 41.403 40.800 0.101 0.000 0.992 235 D HN 0.548 nan 8.370 nan 0.000 0.502 236 G N 0.739 109.639 108.800 0.167 0.000 2.253 236 G HA2 -0.218 3.744 3.960 0.004 0.000 0.209 236 G HA3 -0.218 3.744 3.960 0.004 0.000 0.209 236 G C 0.414 175.364 174.900 0.083 0.000 0.997 236 G CA 0.119 45.276 45.100 0.095 0.000 0.640 236 G HN 0.687 nan 8.290 nan 0.000 0.496 237 T N -1.115 113.524 114.554 0.141 0.000 2.829 237 T HA 0.721 5.074 4.350 0.004 0.000 0.282 237 T C -0.873 173.992 174.700 0.275 0.000 0.990 237 T CA -0.732 61.444 62.100 0.126 0.000 1.028 237 T CB 2.386 71.289 68.868 0.058 0.000 0.951 237 T HN 0.315 nan 8.240 nan 0.000 0.460 238 Y N 1.284 121.501 120.300 -0.138 0.000 2.409 238 Y HA 0.521 5.074 4.550 0.005 0.000 0.343 238 Y C 1.014 176.807 175.900 -0.178 0.000 0.973 238 Y CA -1.628 56.343 58.100 -0.215 0.000 1.064 238 Y CB 2.575 40.917 38.460 -0.197 0.000 1.207 238 Y HN 0.895 nan 8.280 nan 0.000 0.452 239 S N -0.744 114.868 115.700 -0.146 0.000 2.650 239 S HA 0.268 4.740 4.470 0.004 0.000 0.240 239 S C 0.053 174.600 174.600 -0.088 0.000 1.007 239 S CA 0.071 58.223 58.200 -0.079 0.000 0.984 239 S CB -0.280 62.904 63.200 -0.027 0.000 0.910 239 S HN 0.646 nan 8.310 nan 0.000 0.509 240 T N -2.057 112.410 114.554 -0.146 0.000 2.883 240 T HA 0.577 4.930 4.350 0.004 0.000 0.296 240 T C -0.416 174.239 174.700 -0.076 0.000 1.117 240 T CA -0.531 61.513 62.100 -0.093 0.000 1.006 240 T CB 1.590 70.376 68.868 -0.136 0.000 1.191 240 T HN -0.167 nan 8.240 nan 0.000 0.508 241 D N -0.314 120.037 120.400 -0.082 0.000 2.120 241 D HA 0.225 4.867 4.640 0.004 0.000 0.202 241 D C 0.876 176.869 176.300 -0.512 0.000 0.972 241 D CA 1.231 55.043 54.000 -0.315 0.000 0.837 241 D CB -0.022 40.571 40.800 -0.345 0.000 0.989 241 D HN 0.583 nan 8.370 nan 0.000 0.469 242 F N -0.946 119.047 119.950 0.072 0.000 2.640 242 F HA 0.328 4.858 4.527 0.005 0.000 0.285 242 F C 1.834 177.727 175.800 0.154 0.000 1.031 242 F CA -0.327 57.741 58.000 0.113 0.000 1.240 242 F CB -0.085 38.958 39.000 0.072 0.000 1.011 242 F HN -0.198 nan 8.300 nan 0.000 0.656 243 I N 1.071 121.815 120.570 0.291 0.000 2.113 243 I HA -0.376 3.796 4.170 0.004 0.000 0.242 243 I C 2.069 178.308 176.117 0.202 0.000 1.057 243 I CA 1.974 63.429 61.300 0.258 0.000 1.314 243 I CB -0.358 37.772 38.000 0.217 0.000 1.022 243 I HN 0.220 nan 8.210 nan 0.000 0.408 244 E N -0.139 119.980 120.200 -0.134 0.000 2.107 244 E HA -0.200 4.153 4.350 0.004 0.000 0.191 244 E C 2.170 178.881 176.600 0.185 0.000 0.982 244 E CA 0.630 56.854 56.400 -0.293 0.000 0.809 244 E CB -0.032 28.875 29.700 -1.323 0.000 0.756 244 E HN 0.313 nan 8.360 nan 0.000 0.459 245 E N 0.513 120.902 120.200 0.316 0.000 2.085 245 E HA -0.199 4.154 4.350 0.004 0.000 0.194 245 E C 1.531 178.410 176.600 0.466 0.000 0.994 245 E CA 0.884 57.570 56.400 0.478 0.000 0.801 245 E CB -0.249 29.708 29.700 0.428 0.000 0.743 245 E HN 0.459 nan 8.360 nan 0.000 0.453 246 W N 1.251 122.713 121.300 0.269 0.000 2.381 246 W HA -0.169 4.493 4.660 0.004 0.000 0.321 246 W C 1.887 178.520 176.519 0.191 0.000 1.196 246 W CA 2.114 59.605 57.345 0.244 0.000 1.304 246 W CB -0.138 29.455 29.460 0.221 0.000 1.166 246 W HN -0.022 nan 8.180 nan 0.000 0.473 247 V N 1.394 121.415 119.914 0.179 0.000 3.383 247 V HA -0.194 3.928 4.120 0.004 0.000 0.272 247 V C 1.946 177.995 176.094 -0.074 0.000 1.181 247 V CA 2.037 64.341 62.300 0.006 0.000 1.171 247 V CB -1.303 30.671 31.823 0.250 0.000 0.800 247 V HN 0.343 nan 8.190 nan 0.000 0.515 248 K N 0.691 121.065 120.400 -0.043 0.000 2.288 248 K HA -0.007 4.316 4.320 0.004 0.000 0.201 248 K C 1.844 178.281 176.600 -0.272 0.000 1.048 248 K CA 1.679 57.794 56.287 -0.286 0.000 0.956 248 K CB -0.528 31.965 32.500 -0.012 0.000 0.746 248 K HN 0.486 nan 8.250 nan 0.000 0.461 249 I N 2.205 122.616 120.570 -0.265 0.000 2.236 249 I HA -0.220 3.953 4.170 0.004 0.000 0.249 249 I C 2.297 178.254 176.117 -0.268 0.000 1.102 249 I CA 1.610 62.723 61.300 -0.312 0.000 1.365 249 I CB -0.478 37.196 38.000 -0.545 0.000 1.051 249 I HN 0.484 nan 8.210 nan 0.000 0.420 250 G N -0.018 108.624 108.800 -0.263 0.000 3.026 250 G HA2 0.050 4.013 3.960 0.004 0.000 0.208 250 G HA3 0.050 4.013 3.960 0.004 0.000 0.208 250 G C 1.515 176.299 174.900 -0.194 0.000 1.169 250 G CA -0.194 44.786 45.100 -0.200 0.000 0.788 250 G HN 0.261 nan 8.290 nan 0.000 0.533 251 L N 1.031 122.101 121.223 -0.255 0.000 2.081 251 L HA -0.083 4.260 4.340 0.004 0.000 0.212 251 L C 0.441 177.225 176.870 -0.144 0.000 1.080 251 L CA 1.306 55.997 54.840 -0.247 0.000 0.754 251 L CB -0.962 40.915 42.059 -0.303 0.000 0.893 251 L HN 0.177 nan 8.230 nan 0.000 0.433 252 P HA -0.201 nan 4.420 nan 0.000 0.218 252 P C 1.311 178.567 177.300 -0.074 0.000 1.148 252 P CA 1.982 65.032 63.100 -0.083 0.000 0.822 252 P CB 0.060 31.714 31.700 -0.076 0.000 0.784 253 A N 0.601 123.371 122.820 -0.083 0.000 1.897 253 A HA -0.149 4.174 4.320 0.004 0.000 0.215 253 A C 2.429 179.973 177.584 -0.066 0.000 1.181 253 A CA 1.735 53.728 52.037 -0.073 0.000 0.620 253 A CB -1.121 17.834 19.000 -0.075 0.000 0.821 253 A HN 0.144 nan 8.150 nan 0.000 0.443 254 K N -0.142 120.216 120.400 -0.069 0.000 2.057 254 K HA -0.084 4.238 4.320 0.004 0.000 0.207 254 K C 2.151 178.733 176.600 -0.029 0.000 1.049 254 K CA 1.256 57.518 56.287 -0.043 0.000 0.931 254 K CB -0.355 32.119 32.500 -0.043 0.000 0.714 254 K HN 0.329 nan 8.250 nan 0.000 0.440 255 A N 1.825 124.621 122.820 -0.040 0.000 1.883 255 A HA -0.245 4.078 4.320 0.004 0.000 0.217 255 A C 2.088 179.657 177.584 -0.023 0.000 1.186 255 A CA 2.053 54.075 52.037 -0.025 0.000 0.624 255 A CB -0.615 18.365 19.000 -0.032 0.000 0.822 255 A HN 0.460 nan 8.150 nan 0.000 0.444 256 K N -0.562 119.817 120.400 -0.036 0.000 2.009 256 K HA -0.118 4.205 4.320 0.004 0.000 0.210 256 K C 1.894 178.475 176.600 -0.031 0.000 1.049 256 K CA 1.741 58.005 56.287 -0.037 0.000 0.929 256 K CB -0.480 31.989 32.500 -0.051 0.000 0.714 256 K HN 0.180 nan 8.250 nan 0.000 0.440 257 V N 1.538 121.425 119.914 -0.046 0.000 2.407 257 V HA -0.225 3.898 4.120 0.004 0.000 0.248 257 V C 1.866 177.969 176.094 0.015 0.000 1.055 257 V CA 1.895 64.165 62.300 -0.050 0.000 1.049 257 V CB -0.303 31.474 31.823 -0.078 0.000 0.662 257 V HN 0.365 nan 8.190 nan 0.000 0.455 258 K N -0.440 119.969 120.400 0.014 0.000 2.365 258 K HA 0.051 4.374 4.320 0.004 0.000 0.199 258 K C 1.933 178.546 176.600 0.021 0.000 1.045 258 K CA 1.066 57.372 56.287 0.031 0.000 0.962 258 K CB -0.150 32.370 32.500 0.033 0.000 0.759 258 K HN 0.581 nan 8.250 nan 0.000 0.469 259 A N 0.368 123.192 122.820 0.006 0.000 2.095 259 A HA -0.007 4.315 4.320 0.004 0.000 0.212 259 A C 1.636 179.203 177.584 -0.028 0.000 1.162 259 A CA 0.522 52.553 52.037 -0.009 0.000 0.753 259 A CB 0.191 19.182 19.000 -0.015 0.000 0.840 259 A HN 0.187 nan 8.150 nan 0.000 0.468 260 Q N -1.623 118.172 119.800 -0.009 0.000 2.350 260 Q HA 0.101 4.444 4.340 0.004 0.000 0.225 260 Q C -0.332 175.503 176.000 -0.275 0.000 0.878 260 Q CA 0.393 56.149 55.803 -0.078 0.000 0.935 260 Q CB 0.446 29.195 28.738 0.018 0.000 1.099 260 Q HN 0.816 nan 8.270 nan 0.000 0.527 261 H N -1.758 117.243 119.070 -0.114 0.000 2.907 261 H HA 0.207 4.765 4.556 0.005 0.000 0.233 261 H C 0.998 176.314 175.328 -0.020 0.000 1.285 261 H CA -0.111 55.890 56.048 -0.079 0.000 0.981 261 H CB 0.537 30.223 29.762 -0.127 0.000 2.255 261 H HN 0.229 nan 8.280 nan 0.000 0.601 262 G N 0.462 109.289 108.800 0.046 0.000 2.442 262 G HA2 -0.249 3.713 3.960 0.004 0.000 0.219 262 G HA3 -0.249 3.713 3.960 0.004 0.000 0.219 262 G C 0.760 175.692 174.900 0.053 0.000 1.141 262 G CA 1.122 46.251 45.100 0.048 0.000 0.763 262 G HN 0.469 nan 8.290 nan 0.000 0.554 263 D N 0.141 120.561 120.400 0.034 0.000 2.587 263 D HA 0.546 5.189 4.640 0.004 0.000 0.233 263 D C 0.531 176.861 176.300 0.051 0.000 1.213 263 D CA -0.142 53.879 54.000 0.035 0.000 0.827 263 D CB 0.462 41.269 40.800 0.011 0.000 1.006 263 D HN 0.324 nan 8.370 nan 0.000 0.490 264 A N 1.478 124.350 122.820 0.087 0.000 2.312 264 A HA 0.618 4.940 4.320 0.004 0.000 0.328 264 A C -2.310 175.337 177.584 0.105 0.000 1.158 264 A CA -1.648 50.455 52.037 0.110 0.000 0.821 264 A CB 0.704 19.822 19.000 0.196 0.000 1.170 264 A HN 0.061 nan 8.150 nan 0.000 0.490 265 P HA -0.049 nan 4.420 nan 0.000 0.265 265 P C 0.616 177.988 177.300 0.120 0.000 1.193 265 P CA 0.018 63.178 63.100 0.101 0.000 0.765 265 P CB 0.269 32.011 31.700 0.070 0.000 0.823 266 F N 4.212 124.170 119.950 0.013 0.000 2.082 266 F HA -0.358 4.172 4.527 0.004 0.000 0.298 266 F C 2.253 178.050 175.800 -0.005 0.000 1.091 266 F CA 2.582 60.586 58.000 0.006 0.000 1.230 266 F CB -1.040 37.961 39.000 0.002 0.000 0.983 266 F HN 0.439 nan 8.300 nan 0.000 0.485 267 A N -0.365 122.408 122.820 -0.078 0.000 1.908 267 A HA -0.244 4.079 4.320 0.004 0.000 0.218 267 A C 2.205 179.648 177.584 -0.235 0.000 1.181 267 A CA 1.966 53.894 52.037 -0.183 0.000 0.627 267 A CB -0.944 18.035 19.000 -0.036 0.000 0.818 267 A HN 0.606 nan 8.150 nan 0.000 0.445 268 E N -0.949 119.156 120.200 -0.159 0.000 2.051 268 E HA -0.176 4.176 4.350 0.004 0.000 0.192 268 E C 1.963 178.422 176.600 -0.235 0.000 0.991 268 E CA 1.117 57.396 56.400 -0.202 0.000 0.799 268 E CB -0.255 29.405 29.700 -0.066 0.000 0.748 268 E HN 0.445 nan 8.360 nan 0.000 0.449 269 L N 0.862 122.005 121.223 -0.133 0.000 1.990 269 L HA -0.276 4.067 4.340 0.004 0.000 0.213 269 L C 2.465 179.204 176.870 -0.219 0.000 1.072 269 L CA 1.670 56.451 54.840 -0.099 0.000 0.755 269 L CB -0.595 41.422 42.059 -0.070 0.000 0.889 269 L HN 0.281 nan 8.230 nan 0.000 0.432 270 C N -1.647 117.410 119.300 -0.405 0.000 2.413 270 C HA -0.202 4.261 4.460 0.004 0.000 0.276 270 C C 2.678 177.510 174.990 -0.263 0.000 1.236 270 C CA 1.455 60.249 59.018 -0.373 0.000 1.735 270 C CB -1.345 26.096 27.740 -0.498 0.000 2.031 270 C HN 0.602 nan 8.230 nan 0.000 0.474 271 T N -0.600 113.771 114.554 -0.304 0.000 2.708 271 T HA -0.162 4.190 4.350 0.004 0.000 0.266 271 T C 1.677 176.133 174.700 -0.407 0.000 1.037 271 T CA 1.456 63.340 62.100 -0.360 0.000 1.146 271 T CB -0.444 68.167 68.868 -0.428 0.000 0.865 271 T HN 0.581 nan 8.240 nan 0.000 0.435 272 H N -0.067 118.797 119.070 -0.344 0.000 2.352 272 H HA -0.046 4.513 4.556 0.005 0.000 0.299 272 H C 2.749 177.908 175.328 -0.282 0.000 1.097 272 H CA 0.958 56.783 56.048 -0.371 0.000 1.311 272 H CB -0.872 28.620 29.762 -0.449 0.000 1.377 272 H HN 0.364 nan 8.280 nan 0.000 0.504 273 C N 1.163 120.405 119.300 -0.097 0.000 2.440 273 C HA -0.076 4.386 4.460 0.004 0.000 0.278 273 C C 2.588 177.525 174.990 -0.089 0.000 1.295 273 C CA 0.777 59.740 59.018 -0.091 0.000 1.738 273 C CB -0.689 27.002 27.740 -0.083 0.000 1.987 273 C HN 0.572 nan 8.230 nan 0.000 0.492 274 E N 0.268 120.403 120.200 -0.108 0.000 2.051 274 E HA -0.203 4.150 4.350 0.004 0.000 0.192 274 E C 2.238 178.830 176.600 -0.014 0.000 0.991 274 E CA 1.274 57.643 56.400 -0.051 0.000 0.799 274 E CB -0.095 29.613 29.700 0.013 0.000 0.748 274 E HN 0.630 nan 8.360 nan 0.000 0.449 275 K N 0.552 120.869 120.400 -0.139 0.000 2.057 275 K HA -0.140 4.182 4.320 0.004 0.000 0.206 275 K C 2.122 178.719 176.600 -0.005 0.000 1.050 275 K CA 1.007 57.238 56.287 -0.093 0.000 0.935 275 K CB 0.007 32.265 32.500 -0.403 0.000 0.715 275 K HN -0.087 nan 8.250 nan 0.000 0.439 276 E N 0.776 120.930 120.200 -0.076 0.000 2.268 276 E HA -0.061 4.291 4.350 0.004 0.000 0.195 276 E C 1.590 178.182 176.600 -0.015 0.000 0.995 276 E CA 0.858 57.227 56.400 -0.053 0.000 0.836 276 E CB -0.033 29.613 29.700 -0.091 0.000 0.763 276 E HN 0.314 nan 8.360 nan 0.000 0.491 277 A N -0.316 122.495 122.820 -0.015 0.000 1.929 277 A HA -0.096 4.226 4.320 0.004 0.000 0.216 277 A C 2.382 179.968 177.584 0.004 0.000 1.176 277 A CA 1.238 53.258 52.037 -0.028 0.000 0.628 277 A CB -0.506 18.471 19.000 -0.038 0.000 0.816 277 A HN 0.171 nan 8.150 nan 0.000 0.444 278 V N 1.063 121.026 119.914 0.081 0.000 2.343 278 V HA -0.258 3.865 4.120 0.004 0.000 0.247 278 V C 2.310 178.479 176.094 0.124 0.000 1.051 278 V CA 2.125 64.495 62.300 0.117 0.000 1.036 278 V CB -0.906 31.075 31.823 0.263 0.000 0.654 278 V HN 0.547 nan 8.190 nan 0.000 0.451 279 N N 0.421 119.233 118.700 0.187 0.000 2.166 279 N HA -0.125 4.618 4.740 0.004 0.000 0.186 279 N C 1.892 177.433 175.510 0.052 0.000 1.019 279 N CA 1.646 54.795 53.050 0.164 0.000 0.856 279 N CB -0.440 38.122 38.487 0.126 0.000 0.993 279 N HN 0.498 nan 8.380 nan 0.000 0.426 280 A N 0.480 123.301 122.820 0.002 0.000 1.902 280 A HA -0.088 4.235 4.320 0.004 0.000 0.217 280 A C 2.489 180.032 177.584 -0.069 0.000 1.181 280 A CA 1.745 53.756 52.037 -0.044 0.000 0.623 280 A CB -0.703 18.252 19.000 -0.075 0.000 0.818 280 A HN 0.267 nan 8.150 nan 0.000 0.443 281 S N -0.185 115.463 115.700 -0.088 0.000 2.399 281 S HA -0.064 4.409 4.470 0.004 0.000 0.231 281 S C 1.775 176.300 174.600 -0.126 0.000 1.022 281 S CA 1.306 59.417 58.200 -0.148 0.000 0.983 281 S CB -0.409 62.675 63.200 -0.194 0.000 0.803 281 S HN 0.504 nan 8.310 nan 0.000 0.480 282 L N 0.829 122.015 121.223 -0.062 0.000 2.093 282 L HA -0.042 4.300 4.340 0.004 0.000 0.208 282 L C 2.735 179.585 176.870 -0.032 0.000 1.085 282 L CA 1.162 55.978 54.840 -0.039 0.000 0.755 282 L CB -0.979 41.094 42.059 0.024 0.000 0.904 282 L HN 0.414 nan 8.230 nan 0.000 0.435 283 G N -0.364 108.423 108.800 -0.022 0.000 2.408 283 G HA2 -0.242 3.721 3.960 0.004 0.000 0.217 283 G HA3 -0.242 3.721 3.960 0.004 0.000 0.217 283 G C 1.377 176.253 174.900 -0.040 0.000 1.150 283 G CA 0.486 45.571 45.100 -0.025 0.000 0.776 283 G HN 0.292 nan 8.290 nan 0.000 0.542 284 N N 0.404 119.077 118.700 -0.044 0.000 2.244 284 N HA 0.012 4.755 4.740 0.004 0.000 0.183 284 N C 2.202 177.778 175.510 0.109 0.000 1.016 284 N CA 0.404 53.447 53.050 -0.012 0.000 0.866 284 N CB -0.261 38.194 38.487 -0.053 0.000 0.980 284 N HN 0.280 nan 8.380 nan 0.000 0.430 285 L N 0.472 121.719 121.223 0.040 0.000 2.191 285 L HA -0.057 4.286 4.340 0.004 0.000 0.212 285 L C 1.585 178.508 176.870 0.089 0.000 1.103 285 L CA 0.629 55.507 54.840 0.064 0.000 0.769 285 L CB -0.216 41.800 42.059 -0.071 0.000 0.908 285 L HN 0.137 nan 8.230 nan 0.000 0.438 286 L N -0.546 120.651 121.223 -0.043 0.000 2.610 286 L HA -0.035 4.307 4.340 0.004 0.000 0.232 286 L C 2.040 178.811 176.870 -0.167 0.000 1.149 286 L CA 0.708 55.432 54.840 -0.195 0.000 0.872 286 L CB -0.703 41.190 42.059 -0.277 0.000 0.992 286 L HN 0.376 nan 8.230 nan 0.000 0.447 287 T N -4.857 109.647 114.554 -0.085 0.000 3.086 287 T HA 0.026 4.379 4.350 0.004 0.000 0.250 287 T C 0.270 174.763 174.700 -0.344 0.000 1.074 287 T CA -0.108 61.862 62.100 -0.216 0.000 0.988 287 T CB -0.236 68.495 68.868 -0.229 0.000 0.988 287 T HN 0.038 nan 8.240 nan 0.000 0.530 288 Y N 1.987 122.167 120.300 -0.200 0.000 2.454 288 Y HA 0.390 4.943 4.550 0.005 0.000 0.345 288 Y C -1.641 173.947 175.900 -0.520 0.000 0.970 288 Y CA -2.765 55.126 58.100 -0.348 0.000 1.204 288 Y CB 1.303 39.475 38.460 -0.481 0.000 1.122 288 Y HN 0.024 nan 8.280 nan 0.000 0.514 289 P HA -0.278 nan 4.420 nan 0.000 0.217 289 P C 1.232 178.464 177.300 -0.114 0.000 1.158 289 P CA 1.953 64.927 63.100 -0.209 0.000 0.887 289 P CB -0.074 31.552 31.700 -0.124 0.000 0.792 290 F N -2.734 117.292 119.950 0.126 0.000 2.604 290 F HA 0.016 4.545 4.527 0.004 0.000 0.298 290 F C 1.745 177.580 175.800 0.058 0.000 1.131 290 F CA 0.382 58.432 58.000 0.083 0.000 1.457 290 F CB -1.826 37.224 39.000 0.083 0.000 1.095 290 F HN -0.238 nan 8.300 nan 0.000 0.574 291 V N 0.768 120.697 119.914 0.025 0.000 2.446 291 V HA -0.089 4.034 4.120 0.004 0.000 0.244 291 V C 2.616 178.689 176.094 -0.034 0.000 1.039 291 V CA 1.278 63.605 62.300 0.045 0.000 1.045 291 V CB -0.435 31.376 31.823 -0.019 0.000 0.681 291 V HN 0.239 nan 8.190 nan 0.000 0.459 292 R N -0.014 120.408 120.500 -0.129 0.000 2.073 292 R HA -0.225 4.117 4.340 0.004 0.000 0.234 292 R C 2.331 178.672 176.300 0.069 0.000 1.134 292 R CA 1.944 57.935 56.100 -0.181 0.000 0.952 292 R CB -0.319 29.848 30.300 -0.222 0.000 0.850 292 R HN 0.621 nan 8.270 nan 0.000 0.433 293 E N -0.062 120.185 120.200 0.078 0.000 2.085 293 E HA -0.157 4.195 4.350 0.004 0.000 0.194 293 E C 2.001 178.663 176.600 0.102 0.000 0.994 293 E CA 1.412 57.876 56.400 0.106 0.000 0.801 293 E CB -0.212 29.551 29.700 0.105 0.000 0.743 293 E HN 0.423 nan 8.360 nan 0.000 0.453 294 G N 0.882 109.740 108.800 0.096 0.000 2.432 294 G HA2 -0.214 3.749 3.960 0.004 0.000 0.219 294 G HA3 -0.214 3.749 3.960 0.004 0.000 0.219 294 G C 1.550 176.497 174.900 0.079 0.000 1.135 294 G CA 0.569 45.714 45.100 0.075 0.000 0.767 294 G HN 0.198 nan 8.290 nan 0.000 0.550 295 L N 0.123 121.411 121.223 0.108 0.000 2.027 295 L HA -0.053 4.289 4.340 0.004 0.000 0.206 295 L C 2.949 179.920 176.870 0.170 0.000 1.074 295 L CA 0.467 55.399 54.840 0.153 0.000 0.745 295 L CB -0.413 41.787 42.059 0.234 0.000 0.898 295 L HN 0.072 nan 8.230 nan 0.000 0.433 296 V N 0.133 120.167 119.914 0.200 0.000 2.594 296 V HA -0.228 3.895 4.120 0.004 0.000 0.253 296 V C 1.714 177.851 176.094 0.072 0.000 1.069 296 V CA 1.464 63.843 62.300 0.131 0.000 1.082 296 V CB -0.614 31.291 31.823 0.137 0.000 0.680 296 V HN 0.498 nan 8.190 nan 0.000 0.469 297 N N -0.098 118.643 118.700 0.067 0.000 2.336 297 N HA 0.043 4.786 4.740 0.004 0.000 0.189 297 N C 0.545 176.074 175.510 0.030 0.000 1.113 297 N CA 0.079 53.153 53.050 0.039 0.000 0.858 297 N CB 0.068 38.574 38.487 0.032 0.000 0.970 297 N HN 0.473 nan 8.380 nan 0.000 0.471 298 K N -0.586 119.838 120.400 0.041 0.000 3.096 298 K HA -0.154 4.169 4.320 0.004 0.000 0.266 298 K C 0.321 176.929 176.600 0.013 0.000 1.043 298 K CA 1.062 57.367 56.287 0.030 0.000 0.758 298 K CB -2.124 30.389 32.500 0.022 0.000 1.260 298 K HN 0.418 nan 8.250 nan 0.000 0.481 299 T N -2.631 111.931 114.554 0.013 0.000 3.044 299 T HA 0.380 4.733 4.350 0.004 0.000 0.260 299 T C 0.088 174.780 174.700 -0.012 0.000 1.019 299 T CA -0.367 61.729 62.100 -0.006 0.000 0.921 299 T CB 0.375 69.239 68.868 -0.006 0.000 1.053 299 T HN 0.153 nan 8.240 nan 0.000 0.533 300 L N 1.189 122.416 121.223 0.007 0.000 2.472 300 L HA 0.836 5.178 4.340 0.004 0.000 0.260 300 L C -1.726 175.158 176.870 0.022 0.000 0.963 300 L CA -0.894 53.950 54.840 0.006 0.000 0.829 300 L CB 1.980 44.054 42.059 0.026 0.000 1.348 300 L HN 0.213 nan 8.230 nan 0.000 0.408 301 A N 4.059 126.885 122.820 0.010 0.000 2.386 301 A HA 0.840 5.163 4.320 0.004 0.000 0.311 301 A C -1.833 175.772 177.584 0.035 0.000 1.068 301 A CA -0.467 51.586 52.037 0.027 0.000 0.743 301 A CB 1.393 20.401 19.000 0.013 0.000 1.258 301 A HN 0.561 nan 8.150 nan 0.000 0.429 302 L N 1.778 123.028 121.223 0.045 0.000 2.317 302 L HA 0.592 4.934 4.340 0.004 0.000 0.281 302 L C 0.024 176.903 176.870 0.015 0.000 1.024 302 L CA 0.353 55.213 54.840 0.034 0.000 0.810 302 L CB 1.561 43.637 42.059 0.028 0.000 1.240 302 L HN 0.759 nan 8.230 nan 0.000 0.427 303 K N 1.720 122.107 120.400 -0.022 0.000 2.502 303 K HA 0.792 5.115 4.320 0.004 0.000 0.257 303 K C -0.654 175.755 176.600 -0.318 0.000 0.938 303 K CA -0.959 55.256 56.287 -0.120 0.000 0.819 303 K CB 2.279 34.769 32.500 -0.016 0.000 1.333 303 K HN 0.678 nan 8.250 nan 0.000 0.434 304 G N 0.177 108.482 108.800 -0.826 0.000 2.461 304 G HA2 0.677 4.640 3.960 0.004 0.000 0.323 304 G HA3 0.677 4.640 3.960 0.004 0.000 0.323 304 G C -0.778 173.155 174.900 -1.611 0.000 1.229 304 G CA -0.709 43.586 45.100 -1.341 0.000 0.941 304 G HN 0.587 nan 8.290 nan 0.000 0.477 305 G N -0.913 107.349 108.800 -0.897 0.000 2.569 305 G HA2 0.583 4.546 3.960 0.004 0.000 0.300 305 G HA3 0.583 4.546 3.960 0.004 0.000 0.300 305 G C -2.125 172.620 174.900 -0.258 0.000 1.269 305 G CA -0.827 43.963 45.100 -0.516 0.000 0.959 305 G HN 0.704 nan 8.290 nan 0.000 0.478 306 Y N 0.794 120.778 120.300 -0.527 0.000 2.307 306 Y HA 0.497 5.050 4.550 0.006 0.000 0.323 306 Y C -1.949 173.685 175.900 -0.443 0.000 1.100 306 Y CA -1.412 56.534 58.100 -0.257 0.000 1.140 306 Y CB 1.441 39.927 38.460 0.043 0.000 1.159 306 Y HN 0.611 nan 8.280 nan 0.000 0.436 307 Y N 6.389 126.201 120.300 -0.813 0.000 2.367 307 Y HA 0.401 4.953 4.550 0.003 0.000 0.342 307 Y C -0.640 174.859 175.900 -0.670 0.000 0.979 307 Y CA -1.222 56.601 58.100 -0.463 0.000 1.161 307 Y CB 0.870 39.333 38.460 0.005 0.000 1.155 307 Y HN 0.660 nan 8.280 nan 0.000 0.503 308 D N 7.516 127.554 120.400 -0.603 0.000 2.505 308 D HA 0.032 4.674 4.640 0.004 0.000 0.242 308 D C 0.539 176.471 176.300 -0.614 0.000 1.136 308 D CA -0.399 53.193 54.000 -0.680 0.000 0.954 308 D CB -0.253 40.415 40.800 -0.220 0.000 1.002 308 D HN 0.529 nan 8.370 nan 0.000 0.512 309 F N 1.468 120.812 119.950 -1.010 0.000 2.664 309 F HA -0.039 4.491 4.527 0.005 0.000 0.297 309 F C 1.264 176.940 175.800 -0.207 0.000 1.164 309 F CA -0.142 57.474 58.000 -0.641 0.000 1.472 309 F CB -1.110 37.521 39.000 -0.615 0.000 1.108 309 F HN 0.079 nan 8.300 nan 0.000 0.596 310 V N 0.736 120.745 119.914 0.157 0.000 2.300 310 V HA -0.130 3.993 4.120 0.004 0.000 0.241 310 V C 2.023 178.172 176.094 0.092 0.000 1.034 310 V CA 1.750 64.150 62.300 0.166 0.000 1.021 310 V CB -0.473 31.405 31.823 0.091 0.000 0.662 310 V HN 0.134 nan 8.190 nan 0.000 0.458 311 K N 0.594 121.024 120.400 0.051 0.000 2.404 311 K HA 0.339 4.661 4.320 0.004 0.000 0.194 311 K C 1.064 177.721 176.600 0.096 0.000 1.023 311 K CA 0.646 56.972 56.287 0.064 0.000 1.094 311 K CB -0.108 32.422 32.500 0.050 0.000 0.841 311 K HN 0.495 nan 8.250 nan 0.000 0.523 312 G N 1.648 110.525 108.800 0.127 0.000 2.333 312 G HA2 -0.275 3.688 3.960 0.004 0.000 0.296 312 G HA3 -0.275 3.688 3.960 0.004 0.000 0.296 312 G C -0.116 174.918 174.900 0.223 0.000 1.059 312 G CA 0.529 45.758 45.100 0.214 0.000 1.050 312 G HN 0.386 nan 8.290 nan 0.000 0.508 313 S N -1.079 114.758 115.700 0.228 0.000 2.671 313 S HA 0.898 5.370 4.470 0.004 0.000 0.299 313 S C -0.853 173.967 174.600 0.365 0.000 1.116 313 S CA -1.035 57.311 58.200 0.244 0.000 0.912 313 S CB 2.995 66.294 63.200 0.166 0.000 1.130 313 S HN 1.307 nan 8.310 nan 0.000 0.501 314 F N 0.091 120.149 119.950 0.180 0.000 2.596 314 F HA 0.534 5.064 4.527 0.005 0.000 0.311 314 F C -0.872 175.055 175.800 0.212 0.000 1.116 314 F CA -0.353 57.767 58.000 0.200 0.000 0.957 314 F CB 1.751 40.835 39.000 0.140 0.000 1.250 314 F HN 0.796 nan 8.300 nan 0.000 0.444 315 E N 4.668 124.858 120.200 -0.017 0.000 2.244 315 E HA 0.663 5.015 4.350 0.004 0.000 0.266 315 E C -1.868 174.889 176.600 0.262 0.000 0.914 315 E CA -1.207 55.331 56.400 0.230 0.000 0.794 315 E CB 3.173 33.044 29.700 0.285 0.000 1.210 315 E HN 0.519 nan 8.360 nan 0.000 0.414 316 L N 2.499 123.987 121.223 0.442 0.000 2.445 316 L HA 0.621 4.963 4.340 0.004 0.000 0.262 316 L C -2.097 175.066 176.870 0.488 0.000 0.974 316 L CA -0.308 54.760 54.840 0.381 0.000 0.822 316 L CB 1.307 43.588 42.059 0.369 0.000 1.339 316 L HN 0.687 nan 8.230 nan 0.000 0.409 317 W N 2.780 124.150 121.300 0.116 0.000 3.167 317 W HA 0.897 5.559 4.660 0.004 0.000 0.324 317 W C -0.664 175.910 176.519 0.092 0.000 1.230 317 W CA -0.970 56.426 57.345 0.085 0.000 1.184 317 W CB 1.072 30.563 29.460 0.052 0.000 1.414 317 W HN 0.800 nan 8.180 nan 0.000 0.551 318 G N 1.490 110.458 108.800 0.280 0.000 2.454 318 G HA2 0.660 4.622 3.960 0.004 0.000 0.329 318 G HA3 0.660 4.622 3.960 0.004 0.000 0.329 318 G C -2.212 172.802 174.900 0.190 0.000 1.177 318 G CA -1.067 44.131 45.100 0.162 0.000 0.951 318 G HN 0.800 nan 8.290 nan 0.000 0.485 319 L N 0.056 121.362 121.223 0.138 0.000 2.341 319 L HA 0.739 5.081 4.340 0.004 0.000 0.278 319 L C -0.767 176.186 176.870 0.137 0.000 1.005 319 L CA -1.129 53.800 54.840 0.148 0.000 0.818 319 L CB 1.805 43.942 42.059 0.129 0.000 1.259 319 L HN 0.490 nan 8.230 nan 0.000 0.418 320 E N 4.893 125.177 120.200 0.140 0.000 2.158 320 E HA 0.538 4.891 4.350 0.004 0.000 0.271 320 E C -1.637 175.072 176.600 0.182 0.000 0.911 320 E CA -0.013 56.466 56.400 0.131 0.000 0.767 320 E CB 1.811 31.559 29.700 0.079 0.000 1.120 320 E HN 0.457 nan 8.360 nan 0.000 0.405 321 F N 1.833 121.799 119.950 0.026 0.000 2.561 321 F HA 0.784 5.314 4.527 0.004 0.000 0.313 321 F C -0.261 175.547 175.800 0.013 0.000 1.126 321 F CA -0.302 57.709 58.000 0.019 0.000 0.918 321 F CB 1.731 40.742 39.000 0.019 0.000 1.199 321 F HN 0.472 nan 8.300 nan 0.000 0.444 322 G N 5.291 113.575 108.800 -0.861 0.000 2.692 322 G HA2 0.633 4.596 3.960 0.004 0.000 0.291 322 G HA3 0.633 4.596 3.960 0.004 0.000 0.291 322 G C -2.516 171.996 174.900 -0.648 0.000 1.423 322 G CA -0.863 43.899 45.100 -0.564 0.000 0.843 322 G HN 0.757 nan 8.290 nan 0.000 0.486 323 L N 1.042 122.057 121.223 -0.347 0.000 2.408 323 L HA 0.720 5.063 4.340 0.004 0.000 0.268 323 L C -0.234 176.559 176.870 -0.130 0.000 0.986 323 L CA -0.934 53.766 54.840 -0.232 0.000 0.820 323 L CB 2.562 44.536 42.059 -0.141 0.000 1.303 323 L HN 0.752 nan 8.230 nan 0.000 0.411 324 S N 0.482 116.117 115.700 -0.109 0.000 2.619 324 S HA 0.419 4.891 4.470 0.004 0.000 0.280 324 S C -0.628 173.932 174.600 -0.067 0.000 1.150 324 S CA -0.672 57.484 58.200 -0.073 0.000 0.978 324 S CB 1.879 65.041 63.200 -0.065 0.000 1.041 324 S HN 0.491 nan 8.310 nan 0.000 0.485 325 S N 1.861 117.530 115.700 -0.052 0.000 2.560 325 S HA 0.344 4.816 4.470 0.004 0.000 0.284 325 S C 0.853 175.424 174.600 -0.049 0.000 1.327 325 S CA 0.077 58.242 58.200 -0.059 0.000 1.055 325 S CB 0.259 63.437 63.200 -0.038 0.000 0.868 325 S HN 0.814 nan 8.310 nan 0.000 0.506 326 T N 4.096 118.598 114.554 -0.087 0.000 3.071 326 T HA 0.332 4.684 4.350 0.004 0.000 0.239 326 T C -0.460 174.300 174.700 0.101 0.000 0.997 326 T CA 0.393 62.476 62.100 -0.029 0.000 1.134 326 T CB -0.057 68.758 68.868 -0.087 0.000 0.928 326 T HN 0.777 nan 8.240 nan 0.000 0.453 327 F N -0.213 119.731 119.950 -0.010 0.000 2.769 327 F HA 0.655 5.185 4.527 0.004 0.000 0.313 327 F C -2.152 173.644 175.800 -0.006 0.000 1.146 327 F CA -1.675 56.321 58.000 -0.008 0.000 0.934 327 F CB 0.910 39.905 39.000 -0.008 0.000 1.283 327 F HN -0.194 nan 8.300 nan 0.000 0.443 328 S N 1.762 117.695 115.700 0.388 0.000 2.775 328 S HA 0.690 5.163 4.470 0.004 0.000 0.277 328 S C -0.889 173.856 174.600 0.241 0.000 1.156 328 S CA -0.637 57.711 58.200 0.248 0.000 1.081 328 S CB 1.078 64.335 63.200 0.095 0.000 1.054 328 S HN 0.695 nan 8.310 nan 0.000 0.482 329 V N 0.000 120.075 119.914 0.269 0.000 2.409 329 V HA 0.000 4.123 4.120 0.004 0.000 0.244 329 V CA 0.000 62.373 62.300 0.121 0.000 1.235 329 V CB 0.000 31.860 31.823 0.062 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556