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 2ors_1_A DATA FIRST_RESID 114 DATA SEQUENCE MNPKSLTRGP RDKPTPLEEL LPHAIEFINQ YYGSFKEAKI EEHLARLEAV DATA SEQUENCE TKEIETTGTY QLTLDELIFA TKMAWRNAPR CIGRIQWSNL QVFDARNCST DATA SEQUENCE AQEMFQHICR HILYATNNGN IRSAITVFPQ RSDGKHDFRL WNSQLIRYAG DATA SEQUENCE YXXXXXXXRG DAATLEFTQL CIDLGWKPRY GRFDVLPLVL QADGQDPEVF DATA SEQUENCE EIPPDLVLEV TMXXXXXXXX XXLGLKWYAL PAVANMLLEV GGLEFPACPF DATA SEQUENCE NGWYMXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXIN DATA SEQUENCE VAVLHSFQKQ NVTIMDHHTA SESFMKHMQN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVLSPFY YYQIEPWKTH IWQN 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 114 M HA 0.000 nan 4.480 nan 0.000 0.227 114 M C 0.000 176.304 176.300 0.006 0.000 1.140 114 M CA 0.000 55.304 55.300 0.006 0.000 0.988 114 M CB 0.000 32.605 32.600 0.008 0.000 1.302 115 N N -0.441 118.262 118.700 0.005 0.000 2.672 115 N HA 0.510 5.251 4.740 0.000 0.000 0.295 115 N C -2.842 172.671 175.510 0.004 0.000 1.924 115 N CA -1.100 51.953 53.050 0.005 0.000 0.851 115 N CB 0.218 38.707 38.487 0.003 0.000 1.281 115 N HN 0.279 nan 8.380 nan 0.000 0.494 116 P HA 0.171 nan 4.420 nan 0.000 0.270 116 P C -0.354 176.951 177.300 0.009 0.000 1.223 116 P CA -0.216 62.889 63.100 0.008 0.000 0.785 116 P CB 0.700 32.411 31.700 0.017 0.000 0.923 117 K N 0.183 120.586 120.400 0.004 0.000 2.095 117 K HA 0.331 4.651 4.320 0.000 0.000 0.252 117 K C 0.160 176.791 176.600 0.052 0.000 0.977 117 K CA -0.541 55.754 56.287 0.013 0.000 0.900 117 K CB 1.152 33.640 32.500 -0.020 0.000 1.060 117 K HN 0.402 nan 8.250 nan 0.000 0.449 118 S N 1.012 116.756 115.700 0.074 0.000 2.549 118 S HA 0.112 4.583 4.470 0.000 0.000 0.283 118 S C 1.121 175.860 174.600 0.230 0.000 1.320 118 S CA -0.378 57.892 58.200 0.117 0.000 1.058 118 S CB 0.068 63.320 63.200 0.087 0.000 0.882 118 S HN 0.457 nan 8.310 nan 0.000 0.498 119 L N 3.962 125.348 121.223 0.271 0.000 2.591 119 L HA 0.157 4.498 4.340 0.000 0.000 0.228 119 L C 0.589 177.812 176.870 0.587 0.000 1.133 119 L CA 0.161 55.267 54.840 0.443 0.000 0.880 119 L CB -0.113 42.200 42.059 0.424 0.000 1.033 119 L HN 0.549 nan 8.230 nan 0.000 0.450 120 T N -0.069 114.722 114.554 0.395 0.000 2.823 120 T HA 0.475 4.825 4.350 0.000 0.000 0.279 120 T C -0.447 174.319 174.700 0.111 0.000 0.998 120 T CA -0.471 61.803 62.100 0.290 0.000 0.994 120 T CB 2.222 71.181 68.868 0.152 0.000 0.960 120 T HN -0.048 nan 8.240 nan 0.000 0.448 121 R N 1.602 122.110 120.500 0.014 0.000 2.451 121 R HA 0.640 4.980 4.340 0.000 0.000 0.307 121 R C 0.236 176.480 176.300 -0.093 0.000 0.965 121 R CA -0.369 55.614 56.100 -0.194 0.000 0.865 121 R CB 0.615 30.622 30.300 -0.489 0.000 1.174 121 R HN 0.806 nan 8.270 nan 0.000 0.455 122 G N 3.250 111.996 108.800 -0.089 0.000 2.532 122 G HA2 0.484 4.444 3.960 0.000 0.000 0.291 122 G HA3 0.484 4.444 3.960 0.000 0.000 0.291 122 G C -2.099 172.761 174.900 -0.066 0.000 1.349 122 G CA -1.105 43.955 45.100 -0.067 0.000 1.038 122 G HN 0.610 nan 8.290 nan 0.000 0.518 123 P HA 0.387 nan 4.420 nan 0.000 0.276 123 P C -0.737 176.538 177.300 -0.042 0.000 1.252 123 P CA -0.320 62.752 63.100 -0.048 0.000 0.802 123 P CB 1.358 33.028 31.700 -0.050 0.000 1.035 124 R N 0.162 120.643 120.500 -0.031 0.000 2.888 124 R HA 0.338 4.678 4.340 0.000 0.000 0.266 124 R C 0.050 176.342 176.300 -0.013 0.000 1.020 124 R CA -0.545 55.541 56.100 -0.024 0.000 0.963 124 R CB 1.082 31.368 30.300 -0.023 0.000 1.197 124 R HN 0.430 nan 8.270 nan 0.000 0.481 125 D N -0.508 119.887 120.400 -0.009 0.000 2.469 125 D HA 0.133 4.774 4.640 0.000 0.000 0.213 125 D C -0.343 175.962 176.300 0.009 0.000 1.135 125 D CA 0.016 54.015 54.000 -0.002 0.000 0.834 125 D CB 0.614 41.409 40.800 -0.008 0.000 1.009 125 D HN 0.160 nan 8.370 nan 0.000 0.507 126 K N 0.202 120.605 120.400 0.006 0.000 2.482 126 K HA 0.518 4.838 4.320 0.000 0.000 0.257 126 K C -2.921 173.682 176.600 0.006 0.000 0.969 126 K CA -2.089 54.204 56.287 0.010 0.000 0.842 126 K CB 2.337 34.841 32.500 0.007 0.000 1.359 126 K HN -0.211 nan 8.250 nan 0.000 0.441 127 P HA -0.008 nan 4.420 nan 0.000 0.268 127 P C -0.738 176.564 177.300 0.004 0.000 1.208 127 P CA -0.092 63.010 63.100 0.002 0.000 0.777 127 P CB 0.284 31.987 31.700 0.004 0.000 0.875 128 T N 4.667 119.223 114.554 0.003 0.000 2.867 128 T HA 0.145 4.496 4.350 0.000 0.000 0.297 128 T C -1.924 172.794 174.700 0.030 0.000 0.989 128 T CA -0.583 61.526 62.100 0.016 0.000 1.159 128 T CB -0.634 68.247 68.868 0.022 0.000 0.928 128 T HN 0.378 nan 8.240 nan 0.000 0.538 129 P HA 0.114 nan 4.420 nan 0.000 0.268 129 P C 0.948 178.273 177.300 0.041 0.000 1.204 129 P CA -0.231 62.887 63.100 0.030 0.000 0.768 129 P CB 0.674 32.389 31.700 0.025 0.000 0.842 130 L N 1.871 123.114 121.223 0.035 0.000 2.187 130 L HA -0.183 4.157 4.340 0.000 0.000 0.213 130 L C 2.304 179.192 176.870 0.029 0.000 1.100 130 L CA 1.435 56.297 54.840 0.038 0.000 0.765 130 L CB -0.883 41.193 42.059 0.028 0.000 0.904 130 L HN 0.462 nan 8.230 nan 0.000 0.437 131 E N 0.491 120.703 120.200 0.020 0.000 2.274 131 E HA -0.243 4.107 4.350 0.000 0.000 0.194 131 E C 1.653 178.256 176.600 0.005 0.000 0.996 131 E CA 0.957 57.361 56.400 0.007 0.000 0.840 131 E CB -0.096 29.606 29.700 0.004 0.000 0.772 131 E HN 0.648 nan 8.360 nan 0.000 0.491 132 E N 0.398 120.620 120.200 0.036 0.000 2.127 132 E HA -0.043 4.307 4.350 0.000 0.000 0.191 132 E C 2.094 178.776 176.600 0.137 0.000 0.964 132 E CA -0.001 56.441 56.400 0.069 0.000 0.832 132 E CB 0.104 29.871 29.700 0.111 0.000 0.790 132 E HN 0.143 nan 8.360 nan 0.000 0.465 133 L N 1.390 122.699 121.223 0.143 0.000 2.046 133 L HA -0.122 4.218 4.340 0.000 0.000 0.208 133 L C 2.171 179.127 176.870 0.142 0.000 1.077 133 L CA 1.414 56.369 54.840 0.192 0.000 0.747 133 L CB -0.534 41.620 42.059 0.159 0.000 0.896 133 L HN 0.250 nan 8.230 nan 0.000 0.432 134 L N -0.462 120.795 121.223 0.056 0.000 1.990 134 L HA -0.198 4.142 4.340 0.000 0.000 0.213 134 L C -0.181 176.683 176.870 -0.011 0.000 1.072 134 L CA 1.827 56.670 54.840 0.005 0.000 0.755 134 L CB -1.475 40.577 42.059 -0.012 0.000 0.889 134 L HN 0.268 nan 8.230 nan 0.000 0.432 135 P HA -0.156 nan 4.420 nan 0.000 0.217 135 P C 1.258 178.517 177.300 -0.069 0.000 1.150 135 P CA 1.375 64.411 63.100 -0.108 0.000 0.832 135 P CB -0.173 31.399 31.700 -0.212 0.000 0.787 136 H N -0.561 118.555 119.070 0.077 0.000 2.357 136 H HA 0.046 4.602 4.556 0.000 0.000 0.301 136 H C 1.982 177.413 175.328 0.170 0.000 1.082 136 H CA 1.577 57.694 56.048 0.115 0.000 1.342 136 H CB -0.910 28.917 29.762 0.108 0.000 1.389 136 H HN 0.053 nan 8.280 nan 0.000 0.511 137 A N 1.393 124.368 122.820 0.259 0.000 1.877 137 A HA -0.129 4.192 4.320 0.000 0.000 0.216 137 A C 2.679 180.359 177.584 0.160 0.000 1.186 137 A CA 1.325 53.476 52.037 0.190 0.000 0.620 137 A CB -0.873 18.021 19.000 -0.176 0.000 0.822 137 A HN 0.286 nan 8.150 nan 0.000 0.443 138 I N -0.608 120.011 120.570 0.082 0.000 2.208 138 I HA -0.267 3.903 4.170 0.000 0.000 0.245 138 I C 2.591 178.789 176.117 0.136 0.000 1.097 138 I CA 1.953 63.303 61.300 0.083 0.000 1.363 138 I CB -0.315 37.710 38.000 0.041 0.000 1.051 138 I HN 0.417 nan 8.210 nan 0.000 0.413 139 E N 1.095 121.390 120.200 0.158 0.000 2.106 139 E HA -0.248 4.102 4.350 0.000 0.000 0.192 139 E C 1.951 178.683 176.600 0.219 0.000 0.984 139 E CA 1.312 57.814 56.400 0.170 0.000 0.806 139 E CB -0.374 29.429 29.700 0.171 0.000 0.750 139 E HN 0.426 nan 8.360 nan 0.000 0.458 140 F N 0.655 120.699 119.950 0.157 0.000 2.146 140 F HA -0.079 4.449 4.527 0.000 0.000 0.298 140 F C 1.773 177.677 175.800 0.174 0.000 1.096 140 F CA 1.030 59.138 58.000 0.180 0.000 1.275 140 F CB -0.258 38.864 39.000 0.202 0.000 1.008 140 F HN 0.011 nan 8.300 nan 0.000 0.480 141 I N 1.125 121.639 120.570 -0.094 0.000 2.264 141 I HA -0.350 3.820 4.170 0.000 0.000 0.248 141 I C 2.384 178.425 176.117 -0.127 0.000 1.111 141 I CA 1.623 62.839 61.300 -0.139 0.000 1.382 141 I CB -1.749 36.310 38.000 0.098 0.000 1.060 141 I HN 0.431 nan 8.210 nan 0.000 0.418 142 N N 0.857 119.542 118.700 -0.025 0.000 2.106 142 N HA -0.261 4.479 4.740 0.000 0.000 0.188 142 N C 1.961 177.423 175.510 -0.079 0.000 1.029 142 N CA 1.294 54.334 53.050 -0.015 0.000 0.848 142 N CB 0.035 38.602 38.487 0.133 0.000 1.007 142 N HN 0.467 nan 8.380 nan 0.000 0.423 143 Q N -0.503 119.264 119.800 -0.055 0.000 2.096 143 Q HA -0.241 4.100 4.340 0.000 0.000 0.204 143 Q C 1.992 177.864 176.000 -0.214 0.000 0.982 143 Q CA 1.522 57.312 55.803 -0.022 0.000 0.850 143 Q CB -0.267 28.561 28.738 0.149 0.000 0.901 143 Q HN 0.516 nan 8.270 nan 0.000 0.422 144 Y N -0.203 119.715 120.300 -0.637 0.000 2.114 144 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 144 Y C 1.526 176.962 175.900 -0.774 0.000 1.143 144 Y CA 1.960 59.403 58.100 -1.095 0.000 1.135 144 Y CB -0.524 37.237 38.460 -1.165 0.000 0.980 144 Y HN 0.183 nan 8.280 nan 0.000 0.499 145 Y N -0.101 119.925 120.300 -0.456 0.000 2.439 145 Y HA 0.038 4.588 4.550 0.000 0.000 0.292 145 Y C 2.571 178.362 175.900 -0.182 0.000 1.130 145 Y CA 1.027 58.949 58.100 -0.297 0.000 1.254 145 Y CB -0.757 37.412 38.460 -0.484 0.000 1.000 145 Y HN 0.239 nan 8.280 nan 0.000 0.554 146 G N -1.005 107.725 108.800 -0.117 0.000 2.471 146 G HA2 -0.227 3.734 3.960 0.000 0.000 0.219 146 G HA3 -0.227 3.734 3.960 0.000 0.000 0.219 146 G C 1.649 176.462 174.900 -0.146 0.000 1.125 146 G CA 0.999 46.062 45.100 -0.062 0.000 0.775 146 G HN 0.439 nan 8.290 nan 0.000 0.548 147 S N -0.518 114.959 115.700 -0.372 0.000 2.660 147 S HA 0.224 4.694 4.470 0.000 0.000 0.223 147 S C 1.136 175.337 174.600 -0.665 0.000 0.963 147 S CA -0.005 57.898 58.200 -0.495 0.000 0.932 147 S CB -0.405 62.391 63.200 -0.672 0.000 0.775 147 S HN 0.187 nan 8.310 nan 0.000 0.531 148 F N 0.818 120.648 119.950 -0.200 0.000 2.706 148 F HA 0.463 4.990 4.527 0.000 0.000 0.313 148 F C 1.244 177.005 175.800 -0.065 0.000 1.096 148 F CA -0.593 57.327 58.000 -0.133 0.000 1.219 148 F CB 0.017 38.936 39.000 -0.135 0.000 1.051 148 F HN 0.142 nan 8.300 nan 0.000 0.568 149 K N 1.098 121.544 120.400 0.077 0.000 4.289 149 K HA -0.437 3.884 4.320 0.000 0.000 0.230 149 K C 1.332 177.976 176.600 0.074 0.000 0.717 149 K CA 2.755 59.075 56.287 0.056 0.000 0.703 149 K CB -1.171 31.348 32.500 0.032 0.000 0.779 149 K HN 0.335 nan 8.250 nan 0.000 0.801 150 E N 0.658 120.895 120.200 0.061 0.000 2.442 150 E HA 0.317 4.668 4.350 0.000 0.000 0.195 150 E C 0.280 176.906 176.600 0.043 0.000 1.030 150 E CA 0.586 57.012 56.400 0.044 0.000 0.869 150 E CB 0.385 30.102 29.700 0.028 0.000 0.857 150 E HN 0.505 nan 8.360 nan 0.000 0.505 151 A N 1.458 124.318 122.820 0.066 0.000 2.293 151 A HA 0.525 4.845 4.320 0.000 0.000 0.302 151 A C -0.086 177.501 177.584 0.005 0.000 1.119 151 A CA -0.448 51.604 52.037 0.025 0.000 0.823 151 A CB 0.353 19.365 19.000 0.019 0.000 1.097 151 A HN 0.182 nan 8.150 nan 0.000 0.491 152 K N 0.693 121.061 120.400 -0.054 0.000 3.218 152 K HA -0.121 4.199 4.320 0.000 0.000 0.276 152 K C 0.541 177.104 176.600 -0.061 0.000 1.173 152 K CA 0.474 56.712 56.287 -0.082 0.000 0.812 152 K CB -1.438 30.972 32.500 -0.150 0.000 1.275 152 K HN 0.630 nan 8.250 nan 0.000 0.504 153 I N 0.687 121.233 120.570 -0.040 0.000 2.286 153 I HA -0.209 3.962 4.170 0.000 0.000 0.248 153 I C 2.370 178.418 176.117 -0.114 0.000 1.115 153 I CA 1.686 62.956 61.300 -0.051 0.000 1.392 153 I CB -0.466 37.507 38.000 -0.045 0.000 1.065 153 I HN 0.390 nan 8.210 nan 0.000 0.418 154 E N 0.780 120.916 120.200 -0.105 0.000 2.216 154 E HA -0.183 4.168 4.350 0.000 0.000 0.192 154 E C 1.867 178.386 176.600 -0.135 0.000 0.988 154 E CA 0.616 56.949 56.400 -0.110 0.000 0.834 154 E CB 0.278 29.931 29.700 -0.078 0.000 0.772 154 E HN 0.392 nan 8.360 nan 0.000 0.479 155 E N -0.561 119.544 120.200 -0.159 0.000 2.072 155 E HA -0.169 4.181 4.350 0.000 0.000 0.190 155 E C 1.712 178.053 176.600 -0.432 0.000 0.982 155 E CA 1.177 57.466 56.400 -0.185 0.000 0.803 155 E CB -0.245 29.404 29.700 -0.085 0.000 0.755 155 E HN 0.403 nan 8.360 nan 0.000 0.453 156 H N 0.296 118.829 119.070 -0.895 0.000 2.289 156 H HA -0.138 4.418 4.556 0.000 0.000 0.296 156 H C 1.943 176.974 175.328 -0.494 0.000 1.091 156 H CA 1.370 56.723 56.048 -1.157 0.000 1.274 156 H CB -0.007 29.323 29.762 -0.720 0.000 1.364 156 H HN 0.097 nan 8.280 nan 0.000 0.490 157 L N 0.115 121.187 121.223 -0.252 0.000 2.093 157 L HA -0.129 4.211 4.340 0.000 0.000 0.208 157 L C 3.022 179.819 176.870 -0.122 0.000 1.085 157 L CA 0.800 55.512 54.840 -0.213 0.000 0.755 157 L CB -0.436 41.506 42.059 -0.196 0.000 0.904 157 L HN 0.406 nan 8.230 nan 0.000 0.435 158 A N 0.034 122.788 122.820 -0.110 0.000 1.933 158 A HA -0.233 4.087 4.320 0.000 0.000 0.218 158 A C 2.344 179.913 177.584 -0.025 0.000 1.175 158 A CA 1.710 53.711 52.037 -0.060 0.000 0.628 158 A CB -0.412 18.559 19.000 -0.048 0.000 0.814 158 A HN 0.276 nan 8.150 nan 0.000 0.444 159 R N 0.010 120.498 120.500 -0.020 0.000 2.090 159 R HA 0.100 4.440 4.340 0.000 0.000 0.228 159 R C 1.834 178.163 176.300 0.048 0.000 1.110 159 R CA 1.241 57.377 56.100 0.060 0.000 0.973 159 R CB -0.810 29.601 30.300 0.183 0.000 0.869 159 R HN 0.500 nan 8.270 nan 0.000 0.440 160 L N 0.244 121.487 121.223 0.034 0.000 2.042 160 L HA -0.170 4.170 4.340 0.000 0.000 0.210 160 L C 2.351 179.209 176.870 -0.020 0.000 1.076 160 L CA 1.876 56.724 54.840 0.013 0.000 0.749 160 L CB -0.469 41.586 42.059 -0.007 0.000 0.893 160 L HN 0.280 nan 8.230 nan 0.000 0.432 161 E N 0.266 120.450 120.200 -0.026 0.000 2.072 161 E HA -0.178 4.172 4.350 0.000 0.000 0.191 161 E C 2.097 178.689 176.600 -0.014 0.000 0.985 161 E CA 1.406 57.790 56.400 -0.026 0.000 0.801 161 E CB -0.055 29.628 29.700 -0.030 0.000 0.750 161 E HN 0.368 nan 8.360 nan 0.000 0.452 162 A N -0.017 122.802 122.820 -0.002 0.000 1.930 162 A HA -0.074 4.247 4.320 0.000 0.000 0.217 162 A C 2.442 180.033 177.584 0.011 0.000 1.175 162 A CA 1.354 53.399 52.037 0.013 0.000 0.627 162 A CB -0.594 18.424 19.000 0.031 0.000 0.815 162 A HN 0.204 nan 8.150 nan 0.000 0.443 163 V N -0.138 119.768 119.914 -0.012 0.000 2.427 163 V HA -0.210 3.910 4.120 0.000 0.000 0.248 163 V C 2.738 178.776 176.094 -0.093 0.000 1.051 163 V CA 2.444 64.697 62.300 -0.078 0.000 1.048 163 V CB -1.113 30.588 31.823 -0.204 0.000 0.666 163 V HN 0.612 nan 8.190 nan 0.000 0.456 164 T N -0.338 114.175 114.554 -0.068 0.000 2.737 164 T HA -0.190 4.161 4.350 0.000 0.000 0.265 164 T C 1.922 176.611 174.700 -0.018 0.000 1.038 164 T CA 1.433 63.503 62.100 -0.050 0.000 1.144 164 T CB -0.202 68.642 68.868 -0.039 0.000 0.866 164 T HN 0.467 nan 8.240 nan 0.000 0.434 165 K N 0.895 121.291 120.400 -0.008 0.000 2.097 165 K HA -0.119 4.202 4.320 0.000 0.000 0.206 165 K C 2.414 179.026 176.600 0.020 0.000 1.049 165 K CA 1.268 57.558 56.287 0.005 0.000 0.933 165 K CB -0.100 32.404 32.500 0.007 0.000 0.717 165 K HN 0.449 nan 8.250 nan 0.000 0.442 166 E N 1.188 121.407 120.200 0.032 0.000 2.051 166 E HA -0.173 4.177 4.350 0.000 0.000 0.192 166 E C 1.940 178.582 176.600 0.070 0.000 0.991 166 E CA 1.015 57.451 56.400 0.061 0.000 0.799 166 E CB 0.020 29.780 29.700 0.100 0.000 0.748 166 E HN 0.236 nan 8.360 nan 0.000 0.449 167 I N 0.637 121.245 120.570 0.062 0.000 2.315 167 I HA -0.219 3.952 4.170 0.000 0.000 0.248 167 I C 2.262 178.405 176.117 0.044 0.000 1.117 167 I CA 1.184 62.527 61.300 0.072 0.000 1.404 167 I CB -0.161 37.866 38.000 0.044 0.000 1.071 167 I HN 0.167 nan 8.210 nan 0.000 0.419 168 E N -0.044 120.171 120.200 0.026 0.000 2.274 168 E HA -0.158 4.192 4.350 0.000 0.000 0.194 168 E C 2.025 178.637 176.600 0.020 0.000 0.996 168 E CA 1.617 58.028 56.400 0.018 0.000 0.840 168 E CB 0.170 29.875 29.700 0.008 0.000 0.772 168 E HN 0.568 nan 8.360 nan 0.000 0.491 169 T N -3.428 111.140 114.554 0.024 0.000 3.034 169 T HA -0.017 4.333 4.350 0.000 0.000 0.248 169 T C 1.929 176.644 174.700 0.024 0.000 1.040 169 T CA 0.933 63.046 62.100 0.022 0.000 1.107 169 T CB 0.140 69.021 68.868 0.021 0.000 0.932 169 T HN 0.118 nan 8.240 nan 0.000 0.474 170 T N -2.747 111.827 114.554 0.033 0.000 2.971 170 T HA 0.518 4.869 4.350 0.000 0.000 0.252 170 T C 1.938 176.656 174.700 0.031 0.000 1.022 170 T CA 0.805 62.924 62.100 0.031 0.000 0.980 170 T CB 0.004 68.895 68.868 0.038 0.000 1.044 170 T HN 0.939 nan 8.240 nan 0.000 0.501 171 G N 0.219 109.043 108.800 0.040 0.000 2.195 171 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 171 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 171 G C 0.223 175.160 174.900 0.061 0.000 0.984 171 G CA 0.579 45.703 45.100 0.041 0.000 0.633 171 G HN 1.007 nan 8.290 nan 0.000 0.525 172 T N -1.409 113.195 114.554 0.083 0.000 2.626 172 T HA 0.692 5.043 4.350 0.000 0.000 0.299 172 T C -1.641 173.195 174.700 0.227 0.000 1.181 172 T CA 0.483 62.657 62.100 0.124 0.000 1.053 172 T CB 1.303 70.181 68.868 0.018 0.000 1.566 172 T HN 1.617 nan 8.240 nan 0.000 0.486 173 Y N -0.376 119.929 120.300 0.009 0.000 2.638 173 Y HA 0.791 5.342 4.550 0.001 0.000 0.335 173 Y C -1.462 174.454 175.900 0.027 0.000 1.155 173 Y CA -1.173 56.942 58.100 0.025 0.000 1.046 173 Y CB 0.981 39.469 38.460 0.047 0.000 1.303 173 Y HN 0.400 nan 8.280 nan 0.000 0.460 174 Q N 2.671 122.496 119.800 0.043 0.000 2.282 174 Q HA 0.495 4.835 4.340 0.000 0.000 0.260 174 Q C -0.768 175.267 176.000 0.059 0.000 0.964 174 Q CA -0.795 54.988 55.803 -0.033 0.000 0.880 174 Q CB 2.835 31.588 28.738 0.024 0.000 1.286 174 Q HN 0.850 nan 8.270 nan 0.000 0.445 175 L N 1.557 122.786 121.223 0.010 0.000 2.436 175 L HA 0.239 4.580 4.340 0.000 0.000 0.265 175 L C 1.163 178.069 176.870 0.061 0.000 1.168 175 L CA -0.347 54.547 54.840 0.090 0.000 0.815 175 L CB 0.428 42.524 42.059 0.062 0.000 1.109 175 L HN 0.682 nan 8.230 nan 0.000 0.462 176 T N -1.278 113.302 114.554 0.044 0.000 2.813 176 T HA 0.119 4.469 4.350 0.000 0.000 0.297 176 T C 1.220 175.918 174.700 -0.004 0.000 1.036 176 T CA -0.644 61.463 62.100 0.013 0.000 1.044 176 T CB 1.024 69.887 68.868 -0.008 0.000 0.993 176 T HN 0.549 nan 8.240 nan 0.000 0.535 177 L N 0.152 121.375 121.223 -0.001 0.000 2.046 177 L HA -0.109 4.231 4.340 0.000 0.000 0.208 177 L C 2.179 179.055 176.870 0.010 0.000 1.077 177 L CA 1.887 56.721 54.840 -0.010 0.000 0.747 177 L CB -0.532 41.520 42.059 -0.011 0.000 0.896 177 L HN 0.746 nan 8.230 nan 0.000 0.432 178 D N -0.188 120.232 120.400 0.034 0.000 2.144 178 D HA -0.196 4.444 4.640 0.000 0.000 0.199 178 D C 2.065 178.430 176.300 0.109 0.000 0.984 178 D CA 1.118 55.181 54.000 0.104 0.000 0.834 178 D CB 0.058 40.960 40.800 0.170 0.000 0.955 178 D HN 0.432 nan 8.370 nan 0.000 0.465 179 E N -0.068 120.074 120.200 -0.097 0.000 2.072 179 E HA -0.144 4.207 4.350 0.000 0.000 0.191 179 E C 2.046 178.747 176.600 0.169 0.000 0.985 179 E CA 0.290 56.605 56.400 -0.141 0.000 0.801 179 E CB -0.033 29.550 29.700 -0.196 0.000 0.750 179 E HN 0.097 nan 8.360 nan 0.000 0.452 180 L N 1.062 122.315 121.223 0.051 0.000 2.046 180 L HA -0.151 4.189 4.340 0.000 0.000 0.208 180 L C 1.997 178.865 176.870 -0.003 0.000 1.077 180 L CA 1.504 56.325 54.840 -0.032 0.000 0.747 180 L CB -0.211 41.776 42.059 -0.120 0.000 0.896 180 L HN 0.117 nan 8.230 nan 0.000 0.432 181 I N -1.294 119.305 120.570 0.047 0.000 2.179 181 I HA -0.329 3.842 4.170 0.000 0.000 0.242 181 I C 2.366 178.575 176.117 0.153 0.000 1.088 181 I CA 1.709 63.049 61.300 0.067 0.000 1.357 181 I CB -0.484 37.562 38.000 0.076 0.000 1.051 181 I HN 0.316 nan 8.210 nan 0.000 0.409 182 F N 1.856 121.874 119.950 0.114 0.000 2.126 182 F HA -0.277 4.250 4.527 0.000 0.000 0.299 182 F C 2.435 178.305 175.800 0.118 0.000 1.096 182 F CA 1.508 59.601 58.000 0.156 0.000 1.255 182 F CB -0.347 38.827 39.000 0.290 0.000 0.997 182 F HN 0.013 nan 8.300 nan 0.000 0.479 183 A N -0.069 122.829 122.820 0.129 0.000 1.902 183 A HA -0.203 4.117 4.320 0.000 0.000 0.217 183 A C 2.276 179.724 177.584 -0.226 0.000 1.181 183 A CA 2.509 54.496 52.037 -0.083 0.000 0.623 183 A CB -1.656 17.268 19.000 -0.127 0.000 0.818 183 A HN 0.546 nan 8.150 nan 0.000 0.443 184 T N -1.854 112.615 114.554 -0.142 0.000 2.788 184 T HA -0.119 4.232 4.350 0.000 0.000 0.268 184 T C 1.788 176.482 174.700 -0.011 0.000 1.044 184 T CA 1.651 63.700 62.100 -0.084 0.000 1.139 184 T CB -0.277 68.572 68.868 -0.031 0.000 0.867 184 T HN 0.527 nan 8.240 nan 0.000 0.454 185 K N 0.101 120.491 120.400 -0.017 0.000 2.103 185 K HA 0.161 4.481 4.320 0.000 0.000 0.204 185 K C 2.455 178.923 176.600 -0.220 0.000 1.052 185 K CA 0.966 57.303 56.287 0.084 0.000 0.945 185 K CB -0.149 32.474 32.500 0.204 0.000 0.722 185 K HN 0.251 nan 8.250 nan 0.000 0.443 186 M N 0.324 119.626 119.600 -0.497 0.000 2.200 186 M HA -0.026 4.454 4.480 0.000 0.000 0.265 186 M C 2.378 178.438 176.300 -0.399 0.000 1.066 186 M CA 1.202 56.136 55.300 -0.611 0.000 1.127 186 M CB -0.878 31.273 32.600 -0.747 0.000 1.379 186 M HN 0.124 nan 8.290 nan 0.000 0.420 187 A N -0.688 121.900 122.820 -0.387 0.000 1.933 187 A HA -0.197 4.123 4.320 0.000 0.000 0.218 187 A C 1.999 179.419 177.584 -0.273 0.000 1.175 187 A CA 1.227 52.953 52.037 -0.517 0.000 0.628 187 A CB -1.037 17.295 19.000 -1.114 0.000 0.814 187 A HN 0.659 nan 8.150 nan 0.000 0.444 188 W N 0.968 122.129 121.300 -0.231 0.000 2.379 188 W HA -0.103 4.558 4.660 0.001 0.000 0.307 188 W C 2.304 178.717 176.519 -0.177 0.000 1.200 188 W CA 1.451 58.734 57.345 -0.103 0.000 1.297 188 W CB -0.623 28.796 29.460 -0.068 0.000 1.140 188 W HN 0.349 nan 8.180 nan 0.000 0.507 189 R N 0.303 120.685 120.500 -0.197 0.000 2.127 189 R HA -0.173 4.167 4.340 0.000 0.000 0.238 189 R C 1.350 177.510 176.300 -0.233 0.000 1.134 189 R CA 1.657 57.511 56.100 -0.411 0.000 0.975 189 R CB -0.555 29.260 30.300 -0.808 0.000 0.865 189 R HN 0.065 nan 8.270 nan 0.000 0.447 190 N N 0.225 118.820 118.700 -0.174 0.000 2.398 190 N HA 0.035 4.775 4.740 0.000 0.000 0.188 190 N C -0.623 174.877 175.510 -0.017 0.000 1.122 190 N CA 0.445 53.457 53.050 -0.062 0.000 0.866 190 N CB 0.696 39.188 38.487 0.010 0.000 0.970 190 N HN 0.160 nan 8.380 nan 0.000 0.462 191 A N 1.548 124.327 122.820 -0.067 0.000 2.376 191 A HA 0.324 4.645 4.320 0.000 0.000 0.298 191 A C -1.244 176.343 177.584 0.005 0.000 1.271 191 A CA -1.068 50.922 52.037 -0.079 0.000 0.926 191 A CB 0.529 19.523 19.000 -0.010 0.000 1.141 191 A HN -0.007 nan 8.150 nan 0.000 0.539 192 P HA -0.142 nan 4.420 nan 0.000 0.215 192 P C 1.176 178.506 177.300 0.049 0.000 1.157 192 P CA 1.349 64.487 63.100 0.063 0.000 0.868 192 P CB 0.168 31.930 31.700 0.104 0.000 0.788 193 R N -2.269 118.265 120.500 0.056 0.000 2.317 193 R HA 0.149 4.489 4.340 0.000 0.000 0.208 193 R C 0.363 176.695 176.300 0.052 0.000 0.914 193 R CA -0.179 55.955 56.100 0.056 0.000 1.060 193 R CB -0.520 29.823 30.300 0.072 0.000 1.015 193 R HN 0.166 nan 8.270 nan 0.000 0.498 194 C N 1.492 120.827 119.300 0.058 0.000 2.540 194 C HA 0.205 4.665 4.460 0.000 0.000 0.377 194 C C 1.945 176.975 174.990 0.066 0.000 1.274 194 C CA -0.563 58.506 59.018 0.086 0.000 1.718 194 C CB -0.963 26.882 27.740 0.176 0.000 2.391 194 C HN 0.480 nan 8.230 nan 0.000 0.565 195 I N 4.509 125.108 120.570 0.049 0.000 2.493 195 I HA -0.015 4.155 4.170 0.000 0.000 0.254 195 I C 2.411 178.539 176.117 0.018 0.000 1.160 195 I CA 1.519 62.835 61.300 0.025 0.000 1.445 195 I CB -0.368 37.647 38.000 0.025 0.000 1.086 195 I HN 0.922 nan 8.210 nan 0.000 0.433 196 G N 1.619 110.456 108.800 0.062 0.000 2.559 196 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 196 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 196 G C 1.670 176.514 174.900 -0.092 0.000 1.126 196 G CA 0.202 45.348 45.100 0.076 0.000 0.778 196 G HN 0.488 nan 8.290 nan 0.000 0.543 197 R N 0.252 120.636 120.500 -0.193 0.000 2.328 197 R HA 0.165 4.506 4.340 0.000 0.000 0.207 197 R C 1.809 177.822 176.300 -0.477 0.000 1.056 197 R CA 0.505 56.176 56.100 -0.715 0.000 1.016 197 R CB -0.514 29.544 30.300 -0.402 0.000 0.872 197 R HN 0.371 nan 8.270 nan 0.000 0.471 198 I N 1.719 122.123 120.570 -0.278 0.000 2.454 198 I HA -0.233 3.937 4.170 0.000 0.000 0.254 198 I C 0.899 176.727 176.117 -0.482 0.000 1.156 198 I CA 1.219 62.411 61.300 -0.180 0.000 1.433 198 I CB -0.163 37.816 38.000 -0.034 0.000 1.082 198 I HN 0.360 nan 8.210 nan 0.000 0.432 199 Q N 0.664 120.071 119.800 -0.655 0.000 2.354 199 Q HA 0.055 4.395 4.340 0.000 0.000 0.372 199 Q C 0.803 176.181 176.000 -1.036 0.000 0.923 199 Q CA -0.523 54.683 55.803 -0.995 0.000 1.123 199 Q CB -0.714 27.827 28.738 -0.328 0.000 1.298 199 Q HN 0.527 nan 8.270 nan 0.000 0.419 200 W N 0.087 120.718 121.300 -1.115 0.000 2.538 200 W HA -0.102 4.558 4.660 0.000 0.000 0.254 200 W C 0.727 177.098 176.519 -0.248 0.000 1.249 200 W CA 0.891 57.593 57.345 -1.072 0.000 1.253 200 W CB -0.720 28.263 29.460 -0.794 0.000 1.130 200 W HN 0.490 nan 8.180 nan 0.000 0.618 201 S N 0.950 116.421 115.700 -0.382 0.000 2.496 201 S HA -0.062 4.408 4.470 0.000 0.000 0.224 201 S C 0.663 175.289 174.600 0.043 0.000 0.996 201 S CA 0.163 58.261 58.200 -0.168 0.000 0.927 201 S CB -0.786 62.104 63.200 -0.516 0.000 0.774 201 S HN 0.056 nan 8.310 nan 0.000 0.524 202 N N 2.312 121.069 118.700 0.095 0.000 3.124 202 N HA 0.390 5.130 4.740 0.000 0.000 0.284 202 N C -1.152 174.549 175.510 0.318 0.000 1.209 202 N CA -0.000 53.158 53.050 0.181 0.000 1.149 202 N CB 0.622 39.224 38.487 0.191 0.000 1.434 202 N HN 0.406 nan 8.380 nan 0.000 0.529 203 L N 1.293 122.666 121.223 0.251 0.000 2.476 203 L HA 0.341 4.682 4.340 0.000 0.000 0.269 203 L C -0.814 176.087 176.870 0.051 0.000 0.965 203 L CA -0.676 54.278 54.840 0.190 0.000 0.845 203 L CB 2.098 44.315 42.059 0.263 0.000 1.259 203 L HN 0.081 nan 8.230 nan 0.000 0.403 204 Q N 2.898 122.687 119.800 -0.017 0.000 2.274 204 Q HA 0.640 4.980 4.340 0.000 0.000 0.256 204 Q C -1.554 174.228 176.000 -0.364 0.000 0.927 204 Q CA -0.235 55.429 55.803 -0.231 0.000 0.939 204 Q CB 1.611 30.152 28.738 -0.329 0.000 1.201 204 Q HN 0.546 nan 8.270 nan 0.000 0.426 205 V N 5.508 125.161 119.914 -0.436 0.000 2.435 205 V HA 0.470 4.590 4.120 0.000 0.000 0.290 205 V C -0.774 174.966 176.094 -0.590 0.000 1.030 205 V CA -0.549 61.528 62.300 -0.372 0.000 0.881 205 V CB 0.860 32.553 31.823 -0.217 0.000 0.983 205 V HN 0.666 nan 8.190 nan 0.000 0.445 206 F N 2.508 122.301 119.950 -0.261 0.000 2.388 206 F HA 0.389 4.916 4.527 0.000 0.000 0.358 206 F C 0.319 175.947 175.800 -0.286 0.000 1.122 206 F CA -0.749 57.096 58.000 -0.259 0.000 1.056 206 F CB 1.290 40.131 39.000 -0.266 0.000 1.155 206 F HN 0.430 nan 8.300 nan 0.000 0.461 207 D N 3.239 123.583 120.400 -0.093 0.000 2.365 207 D HA 0.402 5.043 4.640 0.000 0.000 0.237 207 D C 0.061 176.228 176.300 -0.222 0.000 1.190 207 D CA 0.055 53.957 54.000 -0.164 0.000 0.867 207 D CB 1.236 41.969 40.800 -0.112 0.000 1.050 207 D HN 0.608 nan 8.370 nan 0.000 0.491 208 A N 4.561 127.130 122.820 -0.418 0.000 2.637 208 A HA 0.169 4.490 4.320 0.000 0.000 0.293 208 A C 1.545 178.927 177.584 -0.337 0.000 1.216 208 A CA -0.405 51.266 52.037 -0.610 0.000 0.956 208 A CB 0.027 18.207 19.000 -1.367 0.000 1.174 208 A HN 0.552 nan 8.150 nan 0.000 0.525 209 R N 0.912 121.298 120.500 -0.191 0.000 2.316 209 R HA -0.073 4.267 4.340 0.000 0.000 0.202 209 R C 1.043 177.299 176.300 -0.074 0.000 1.029 209 R CA 1.101 57.142 56.100 -0.097 0.000 1.018 209 R CB 0.017 30.307 30.300 -0.016 0.000 0.888 209 R HN 0.694 nan 8.270 nan 0.000 0.471 210 N N -0.228 118.444 118.700 -0.047 0.000 2.230 210 N HA -0.047 4.694 4.740 0.000 0.000 0.202 210 N C 0.010 175.552 175.510 0.053 0.000 1.119 210 N CA -0.268 52.788 53.050 0.009 0.000 0.851 210 N CB -0.315 38.192 38.487 0.034 0.000 0.990 210 N HN -0.010 nan 8.380 nan 0.000 0.497 211 C N 1.506 120.825 119.300 0.033 0.000 2.662 211 C HA 0.386 4.847 4.460 0.000 0.000 0.420 211 C C 1.869 176.983 174.990 0.207 0.000 1.314 211 C CA 0.394 59.506 59.018 0.157 0.000 1.963 211 C CB -0.142 27.732 27.740 0.224 0.000 2.686 211 C HN 0.645 nan 8.230 nan 0.000 0.609 212 S N 2.152 118.038 115.700 0.311 0.000 2.663 212 S HA 0.206 4.677 4.470 0.000 0.000 0.247 212 S C 0.376 175.173 174.600 0.328 0.000 1.074 212 S CA 0.439 58.862 58.200 0.372 0.000 0.955 212 S CB -0.119 63.212 63.200 0.218 0.000 0.901 212 S HN 0.982 nan 8.310 nan 0.000 0.505 213 T N -1.573 113.137 114.554 0.260 0.000 2.930 213 T HA 0.842 5.192 4.350 0.000 0.000 0.290 213 T C 1.165 175.951 174.700 0.143 0.000 1.052 213 T CA -0.244 61.949 62.100 0.155 0.000 1.017 213 T CB 1.485 70.423 68.868 0.117 0.000 1.137 213 T HN 0.201 nan 8.240 nan 0.000 0.511 214 A N 0.349 123.216 122.820 0.078 0.000 1.933 214 A HA -0.058 4.262 4.320 0.000 0.000 0.218 214 A C 2.336 179.897 177.584 -0.038 0.000 1.175 214 A CA 1.079 53.148 52.037 0.053 0.000 0.628 214 A CB -0.923 18.174 19.000 0.162 0.000 0.814 214 A HN 0.821 nan 8.150 nan 0.000 0.444 215 Q N -0.124 119.723 119.800 0.077 0.000 2.096 215 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 215 Q C 1.859 177.879 176.000 0.033 0.000 0.982 215 Q CA 1.803 57.622 55.803 0.026 0.000 0.850 215 Q CB -0.313 28.503 28.738 0.131 0.000 0.901 215 Q HN 0.816 nan 8.270 nan 0.000 0.422 216 E N 0.140 120.392 120.200 0.088 0.000 2.072 216 E HA -0.118 4.233 4.350 0.000 0.000 0.191 216 E C 2.126 178.852 176.600 0.210 0.000 0.985 216 E CA 0.763 57.238 56.400 0.125 0.000 0.801 216 E CB -0.111 29.704 29.700 0.191 0.000 0.750 216 E HN 0.323 nan 8.360 nan 0.000 0.452 217 M N 0.131 119.851 119.600 0.200 0.000 2.080 217 M HA -0.184 4.296 4.480 0.000 0.000 0.260 217 M C 2.246 178.611 176.300 0.109 0.000 1.068 217 M CA 1.422 56.833 55.300 0.185 0.000 1.109 217 M CB -0.383 32.137 32.600 -0.133 0.000 1.342 217 M HN 0.123 nan 8.290 nan 0.000 0.405 218 F N 1.494 121.274 119.950 -0.282 0.000 2.091 218 F HA -0.288 4.239 4.527 0.000 0.000 0.299 218 F C 2.545 178.240 175.800 -0.175 0.000 1.103 218 F CA 1.740 59.507 58.000 -0.388 0.000 1.228 218 F CB -0.369 38.122 39.000 -0.848 0.000 0.984 218 F HN 0.123 nan 8.300 nan 0.000 0.477 219 Q N -0.430 119.257 119.800 -0.188 0.000 2.124 219 Q HA -0.193 4.148 4.340 0.000 0.000 0.202 219 Q C 2.292 178.122 176.000 -0.283 0.000 0.977 219 Q CA 1.537 57.166 55.803 -0.289 0.000 0.850 219 Q CB -0.911 27.720 28.738 -0.179 0.000 0.901 219 Q HN 0.600 nan 8.270 nan 0.000 0.429 220 H N 0.214 119.234 119.070 -0.083 0.000 2.353 220 H HA -0.012 4.544 4.556 0.001 0.000 0.300 220 H C 2.226 177.476 175.328 -0.130 0.000 1.090 220 H CA 1.053 57.053 56.048 -0.081 0.000 1.327 220 H CB -0.027 29.776 29.762 0.067 0.000 1.383 220 H HN 0.212 nan 8.280 nan 0.000 0.508 221 I N -0.180 120.408 120.570 0.030 0.000 2.315 221 I HA -0.257 3.913 4.170 0.000 0.000 0.248 221 I C 2.656 178.656 176.117 -0.194 0.000 1.117 221 I CA 0.511 61.771 61.300 -0.067 0.000 1.404 221 I CB -0.208 37.747 38.000 -0.076 0.000 1.071 221 I HN 0.199 nan 8.210 nan 0.000 0.419 222 C N 0.396 119.481 119.300 -0.358 0.000 2.413 222 C HA -0.185 4.276 4.460 0.000 0.000 0.276 222 C C 2.992 177.858 174.990 -0.207 0.000 1.248 222 C CA 1.111 59.924 59.018 -0.342 0.000 1.742 222 C CB -1.167 26.281 27.740 -0.486 0.000 2.017 222 C HN 0.476 nan 8.230 nan 0.000 0.481 223 R N -0.148 120.216 120.500 -0.226 0.000 2.073 223 R HA -0.177 4.163 4.340 0.000 0.000 0.234 223 R C 2.189 178.326 176.300 -0.271 0.000 1.134 223 R CA 2.027 57.980 56.100 -0.246 0.000 0.952 223 R CB -0.655 29.447 30.300 -0.330 0.000 0.850 223 R HN 0.770 nan 8.270 nan 0.000 0.433 224 H N -0.053 118.771 119.070 -0.410 0.000 2.290 224 H HA -0.118 4.438 4.556 0.000 0.000 0.298 224 H C 2.078 177.353 175.328 -0.089 0.000 1.087 224 H CA 2.365 58.224 56.048 -0.316 0.000 1.291 224 H CB -0.062 29.569 29.762 -0.218 0.000 1.369 224 H HN 0.205 nan 8.280 nan 0.000 0.492 225 I N 0.273 120.911 120.570 0.113 0.000 2.208 225 I HA -0.297 3.873 4.170 0.000 0.000 0.245 225 I C 2.396 178.550 176.117 0.062 0.000 1.097 225 I CA 0.956 62.294 61.300 0.063 0.000 1.363 225 I CB -0.247 37.725 38.000 -0.046 0.000 1.051 225 I HN 0.341 nan 8.210 nan 0.000 0.413 226 L N -0.444 120.793 121.223 0.024 0.000 1.994 226 L HA -0.283 4.057 4.340 0.000 0.000 0.208 226 L C 2.722 179.635 176.870 0.071 0.000 1.071 226 L CA 1.798 56.655 54.840 0.028 0.000 0.745 226 L CB -0.697 41.364 42.059 0.003 0.000 0.892 226 L HN 0.247 nan 8.230 nan 0.000 0.431 227 Y N 0.229 120.530 120.300 0.000 0.000 2.145 227 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 227 Y C 2.358 178.312 175.900 0.091 0.000 1.145 227 Y CA 1.521 59.660 58.100 0.064 0.000 1.148 227 Y CB -0.262 38.283 38.460 0.142 0.000 0.981 227 Y HN 0.129 nan 8.280 nan 0.000 0.507 228 A N -0.856 122.045 122.820 0.134 0.000 1.929 228 A HA -0.102 4.218 4.320 0.000 0.000 0.216 228 A C 2.180 179.784 177.584 0.033 0.000 1.176 228 A CA 1.984 54.076 52.037 0.093 0.000 0.628 228 A CB -1.161 18.009 19.000 0.283 0.000 0.816 228 A HN 0.509 nan 8.150 nan 0.000 0.444 229 T N -0.413 114.167 114.554 0.043 0.000 2.770 229 T HA -0.072 4.278 4.350 0.000 0.000 0.263 229 T C 0.985 175.682 174.700 -0.006 0.000 1.039 229 T CA 0.925 63.050 62.100 0.041 0.000 1.142 229 T CB -0.447 68.446 68.868 0.041 0.000 0.868 229 T HN 0.732 nan 8.240 nan 0.000 0.435 230 N N 1.333 120.006 118.700 -0.044 0.000 2.725 230 N HA -0.279 4.461 4.740 0.000 0.000 0.251 230 N C -0.616 174.874 175.510 -0.034 0.000 1.031 230 N CA 0.379 53.387 53.050 -0.070 0.000 0.720 230 N CB -0.920 37.484 38.487 -0.139 0.000 0.930 230 N HN 0.391 nan 8.380 nan 0.000 0.543 231 N N -1.942 116.748 118.700 -0.016 0.000 2.732 231 N HA -0.243 4.497 4.740 0.000 0.000 0.250 231 N C 1.073 176.576 175.510 -0.013 0.000 1.097 231 N CA 1.883 54.925 53.050 -0.013 0.000 0.812 231 N CB -1.478 36.999 38.487 -0.015 0.000 1.148 231 N HN 0.971 nan 8.380 nan 0.000 0.572 232 G N -0.208 108.590 108.800 -0.003 0.000 2.380 232 G HA2 -0.256 3.704 3.960 0.000 0.000 0.197 232 G HA3 -0.256 3.704 3.960 0.000 0.000 0.197 232 G C -0.093 174.811 174.900 0.007 0.000 1.001 232 G CA 0.129 45.233 45.100 0.005 0.000 0.668 232 G HN 0.421 nan 8.290 nan 0.000 0.483 233 N N 2.297 120.988 118.700 -0.015 0.000 2.895 233 N HA 0.304 5.045 4.740 0.000 0.000 0.277 233 N C 0.710 176.206 175.510 -0.025 0.000 1.185 233 N CA -0.403 52.627 53.050 -0.033 0.000 1.106 233 N CB -0.390 38.073 38.487 -0.041 0.000 1.422 233 N HN 0.307 nan 8.380 nan 0.000 0.521 234 I N 2.243 122.825 120.570 0.020 0.000 2.710 234 I HA 0.011 4.181 4.170 0.000 0.000 0.286 234 I C 0.886 177.107 176.117 0.172 0.000 1.181 234 I CA 0.424 61.797 61.300 0.122 0.000 1.430 234 I CB -0.012 38.153 38.000 0.275 0.000 1.367 234 I HN 0.282 nan 8.210 nan 0.000 0.577 235 R N 3.668 124.242 120.500 0.122 0.000 2.670 235 R HA 0.418 4.758 4.340 0.000 0.000 0.289 235 R C -0.404 176.034 176.300 0.230 0.000 0.965 235 R CA -0.697 55.500 56.100 0.162 0.000 0.899 235 R CB 1.879 32.115 30.300 -0.107 0.000 1.173 235 R HN 0.526 nan 8.270 nan 0.000 0.456 236 S N 1.314 117.160 115.700 0.244 0.000 2.531 236 S HA 0.496 4.966 4.470 0.000 0.000 0.279 236 S C -0.396 174.281 174.600 0.128 0.000 1.305 236 S CA -0.318 57.942 58.200 0.099 0.000 1.058 236 S CB 1.234 64.403 63.200 -0.052 0.000 0.899 236 S HN 0.678 nan 8.310 nan 0.000 0.493 237 A N 3.002 125.871 122.820 0.082 0.000 2.587 237 A HA 0.844 5.164 4.320 0.000 0.000 0.293 237 A C -1.215 176.374 177.584 0.008 0.000 1.087 237 A CA -0.678 51.362 52.037 0.005 0.000 0.692 237 A CB 1.200 20.192 19.000 -0.012 0.000 1.291 237 A HN 0.804 nan 8.150 nan 0.000 0.407 238 I N 0.404 120.963 120.570 -0.019 0.000 2.619 238 I HA 0.619 4.789 4.170 0.000 0.000 0.292 238 I C -1.069 175.096 176.117 0.079 0.000 1.100 238 I CA -0.149 61.218 61.300 0.111 0.000 1.043 238 I CB 2.395 40.401 38.000 0.011 0.000 1.239 238 I HN 0.581 nan 8.210 nan 0.000 0.420 239 T N 6.408 121.049 114.554 0.146 0.000 2.770 239 T HA 0.426 4.776 4.350 0.000 0.000 0.283 239 T C -0.643 173.887 174.700 -0.283 0.000 0.988 239 T CA -0.340 61.720 62.100 -0.067 0.000 0.957 239 T CB 1.372 70.197 68.868 -0.073 0.000 0.930 239 T HN 0.268 nan 8.240 nan 0.000 0.443 240 V N 5.320 125.006 119.914 -0.381 0.000 2.350 240 V HA 0.460 4.580 4.120 0.000 0.000 0.276 240 V C -0.318 175.500 176.094 -0.460 0.000 1.028 240 V CA -0.707 61.378 62.300 -0.358 0.000 0.860 240 V CB 0.007 31.593 31.823 -0.395 0.000 0.990 240 V HN 0.711 nan 8.190 nan 0.000 0.453 241 F N 5.429 125.329 119.950 -0.084 0.000 2.364 241 F HA 0.519 5.046 4.527 0.000 0.000 0.316 241 F C -1.828 173.910 175.800 -0.104 0.000 1.133 241 F CA -2.397 55.491 58.000 -0.186 0.000 1.051 241 F CB 0.269 39.150 39.000 -0.198 0.000 1.342 241 F HN 0.291 nan 8.300 nan 0.000 0.507 242 P HA 0.021 nan 4.420 nan 0.000 0.266 242 P C -1.090 176.191 177.300 -0.032 0.000 1.195 242 P CA -0.258 62.763 63.100 -0.133 0.000 0.768 242 P CB 0.227 31.707 31.700 -0.366 0.000 0.838 243 Q N 2.894 122.575 119.800 -0.199 0.000 2.454 243 Q HA 0.102 4.443 4.340 0.000 0.000 0.247 243 Q C 0.118 175.961 176.000 -0.261 0.000 1.028 243 Q CA -0.483 54.946 55.803 -0.624 0.000 0.910 243 Q CB 0.692 28.782 28.738 -1.081 0.000 1.276 243 Q HN 0.330 nan 8.270 nan 0.000 0.489 244 R N 0.944 121.299 120.500 -0.242 0.000 2.570 244 R HA 0.005 4.345 4.340 0.000 0.000 0.277 244 R C 0.182 176.425 176.300 -0.095 0.000 1.039 244 R CA 0.752 56.798 56.100 -0.089 0.000 1.065 244 R CB 0.555 30.807 30.300 -0.080 0.000 0.964 244 R HN 0.948 nan 8.270 nan 0.000 0.428 245 S N 2.388 118.073 115.700 -0.024 0.000 2.696 245 S HA -0.038 4.433 4.470 0.000 0.000 0.172 245 S C 0.866 175.460 174.600 -0.010 0.000 0.767 245 S CA 0.295 58.474 58.200 -0.035 0.000 0.856 245 S CB -0.223 62.950 63.200 -0.046 0.000 0.782 245 S HN 0.813 nan 8.310 nan 0.000 0.582 246 D N 0.051 120.469 120.400 0.030 0.000 2.350 246 D HA 0.339 4.979 4.640 0.000 0.000 0.213 246 D C 1.402 177.736 176.300 0.058 0.000 1.031 246 D CA 0.737 54.765 54.000 0.047 0.000 0.861 246 D CB -0.243 40.601 40.800 0.073 0.000 0.926 246 D HN 0.875 nan 8.370 nan 0.000 0.520 247 G N 0.572 109.414 108.800 0.070 0.000 2.195 247 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 247 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 247 G C 1.008 175.938 174.900 0.051 0.000 0.984 247 G CA 0.332 45.459 45.100 0.046 0.000 0.633 247 G HN 0.430 nan 8.290 nan 0.000 0.525 248 K N -0.444 120.017 120.400 0.101 0.000 2.358 248 K HA 0.242 4.562 4.320 0.000 0.000 0.197 248 K C 0.668 177.162 176.600 -0.177 0.000 1.025 248 K CA 0.387 56.666 56.287 -0.015 0.000 1.104 248 K CB 0.308 32.795 32.500 -0.022 0.000 0.855 248 K HN 0.512 nan 8.250 nan 0.000 0.531 249 H N 0.300 119.373 119.070 0.005 0.000 2.510 249 H HA 0.172 4.729 4.556 0.000 0.000 0.266 249 H C -0.927 174.406 175.328 0.009 0.000 1.146 249 H CA -0.792 55.254 56.048 -0.004 0.000 0.993 249 H CB 0.168 29.946 29.762 0.027 0.000 1.727 249 H HN -0.012 nan 8.280 nan 0.000 0.590 250 D N 0.516 120.972 120.400 0.094 0.000 2.472 250 D HA -0.036 4.604 4.640 0.000 0.000 0.237 250 D C -0.043 176.300 176.300 0.071 0.000 1.141 250 D CA 0.585 54.663 54.000 0.129 0.000 0.875 250 D CB 0.434 41.286 40.800 0.086 0.000 1.192 250 D HN 0.109 nan 8.370 nan 0.000 0.450 251 F N 2.411 122.388 119.950 0.045 0.000 2.394 251 F HA 0.394 4.921 4.527 0.000 0.000 0.340 251 F C 1.014 176.824 175.800 0.016 0.000 1.105 251 F CA -0.202 57.798 58.000 0.001 0.000 1.124 251 F CB 0.813 39.796 39.000 -0.029 0.000 1.145 251 F HN -0.123 nan 8.300 nan 0.000 0.505 252 R N 3.317 123.905 120.500 0.147 0.000 2.626 252 R HA 0.458 4.799 4.340 0.000 0.000 0.274 252 R C -1.830 174.587 176.300 0.194 0.000 1.031 252 R CA -1.099 55.106 56.100 0.175 0.000 0.898 252 R CB 2.062 32.489 30.300 0.211 0.000 1.222 252 R HN 0.460 nan 8.270 nan 0.000 0.455 253 L N 1.770 123.092 121.223 0.164 0.000 2.265 253 L HA 0.322 4.662 4.340 0.000 0.000 0.288 253 L C 0.746 177.818 176.870 0.337 0.000 1.058 253 L CA -0.052 54.901 54.840 0.188 0.000 0.809 253 L CB 0.553 42.650 42.059 0.063 0.000 1.179 253 L HN 0.581 nan 8.230 nan 0.000 0.429 254 W N 0.623 121.979 121.300 0.094 0.000 2.658 254 W HA 0.059 4.720 4.660 0.001 0.000 0.263 254 W C 0.771 177.402 176.519 0.187 0.000 1.274 254 W CA -0.489 57.004 57.345 0.246 0.000 1.343 254 W CB -0.861 28.839 29.460 0.400 0.000 1.106 254 W HN 0.493 nan 8.180 nan 0.000 0.615 255 N N 0.057 118.852 118.700 0.157 0.000 2.416 255 N HA -0.013 4.728 4.740 0.000 0.000 0.246 255 N C 1.400 176.774 175.510 -0.226 0.000 1.260 255 N CA 1.025 53.867 53.050 -0.348 0.000 0.897 255 N CB 0.609 38.943 38.487 -0.254 0.000 1.110 255 N HN -0.090 nan 8.380 nan 0.000 0.439 256 S N 0.338 115.854 115.700 -0.307 0.000 2.439 256 S HA 0.029 4.499 4.470 0.000 0.000 0.224 256 S C 0.289 174.771 174.600 -0.197 0.000 1.029 256 S CA 0.404 58.499 58.200 -0.175 0.000 0.946 256 S CB 0.110 63.241 63.200 -0.115 0.000 0.797 256 S HN 0.631 nan 8.310 nan 0.000 0.504 257 Q N -0.388 119.269 119.800 -0.238 0.000 2.433 257 Q HA 0.541 4.882 4.340 0.000 0.000 0.279 257 Q C 0.348 176.181 176.000 -0.278 0.000 1.105 257 Q CA -0.572 55.084 55.803 -0.246 0.000 0.815 257 Q CB 2.049 30.672 28.738 -0.190 0.000 1.403 257 Q HN 0.112 nan 8.270 nan 0.000 0.435 258 L N 0.477 121.531 121.223 -0.282 0.000 2.017 258 L HA -0.036 4.304 4.340 0.000 0.000 0.208 258 L C 0.582 177.268 176.870 -0.306 0.000 1.073 258 L CA 1.084 55.765 54.840 -0.264 0.000 0.745 258 L CB 0.047 41.941 42.059 -0.274 0.000 0.894 258 L HN 0.511 nan 8.230 nan 0.000 0.432 259 I N 0.083 120.400 120.570 -0.423 0.000 2.339 259 I HA 0.391 4.562 4.170 0.000 0.000 0.290 259 I C -0.135 175.359 176.117 -1.038 0.000 0.994 259 I CA -0.054 60.836 61.300 -0.683 0.000 1.191 259 I CB 1.336 38.869 38.000 -0.777 0.000 1.343 259 I HN 0.165 nan 8.210 nan 0.000 0.458 260 R N 4.137 124.120 120.500 -0.861 0.000 2.663 260 R HA 0.458 4.799 4.340 0.000 0.000 0.267 260 R C -1.755 174.260 176.300 -0.474 0.000 1.038 260 R CA -0.652 55.010 56.100 -0.730 0.000 0.886 260 R CB 1.835 31.929 30.300 -0.344 0.000 1.249 260 R HN 0.272 nan 8.270 nan 0.000 0.463 261 Y N 0.977 121.196 120.300 -0.135 0.000 2.301 261 Y HA 0.509 5.060 4.550 0.000 0.000 0.325 261 Y C 0.822 176.699 175.900 -0.039 0.000 1.203 261 Y CA -0.224 57.852 58.100 -0.039 0.000 1.255 261 Y CB 1.316 39.803 38.460 0.044 0.000 1.232 261 Y HN 0.690 nan 8.280 nan 0.000 0.501 262 A N 1.342 124.244 122.820 0.137 0.000 2.386 262 A HA 0.610 4.930 4.320 0.000 0.000 0.248 262 A C 0.481 177.943 177.584 -0.203 0.000 1.082 262 A CA 0.256 52.243 52.037 -0.083 0.000 0.789 262 A CB -0.213 18.736 19.000 -0.085 0.000 1.025 262 A HN 0.911 nan 8.150 nan 0.000 0.490 263 G N 0.049 108.643 108.800 -0.344 0.000 2.609 263 G HA2 0.585 4.545 3.960 0.000 0.000 0.308 263 G HA3 0.585 4.545 3.960 0.000 0.000 0.308 263 G C -1.057 173.609 174.900 -0.391 0.000 1.369 263 G CA -0.304 44.643 45.100 -0.256 0.000 0.958 263 G HN 0.546 nan 8.290 nan 0.000 0.499 273 G N 2.223 111.058 108.800 0.058 0.000 2.472 273 G HA2 -0.125 3.836 3.960 0.000 0.000 0.205 273 G HA3 -0.125 3.836 3.960 0.000 0.000 0.205 273 G C -1.577 173.351 174.900 0.046 0.000 1.270 273 G CA -0.241 44.872 45.100 0.022 0.000 0.974 273 G HN 0.618 nan 8.290 nan 0.000 0.542 274 D N 0.999 121.457 120.400 0.098 0.000 2.317 274 D HA 0.637 5.277 4.640 0.000 0.000 0.252 274 D C 1.338 177.703 176.300 0.109 0.000 1.174 274 D CA 0.825 54.927 54.000 0.170 0.000 0.866 274 D CB 1.117 42.072 40.800 0.259 0.000 1.127 274 D HN 1.026 nan 8.370 nan 0.000 0.467 275 A N 3.621 126.509 122.820 0.114 0.000 2.066 275 A HA 0.085 4.405 4.320 0.000 0.000 0.218 275 A C 1.779 179.413 177.584 0.083 0.000 1.157 275 A CA 1.316 53.405 52.037 0.086 0.000 0.670 275 A CB -0.194 18.855 19.000 0.082 0.000 0.804 275 A HN 0.591 nan 8.150 nan 0.000 0.453 276 A N -0.438 122.443 122.820 0.103 0.000 2.307 276 A HA 0.271 4.591 4.320 0.000 0.000 0.218 276 A C 1.520 179.157 177.584 0.088 0.000 1.228 276 A CA 1.286 53.381 52.037 0.097 0.000 0.857 276 A CB -0.602 18.465 19.000 0.113 0.000 0.897 276 A HN 0.623 nan 8.150 nan 0.000 0.495 277 T N -3.477 111.121 114.554 0.073 0.000 3.200 277 T HA 0.334 4.684 4.350 0.000 0.000 0.284 277 T C 1.292 176.011 174.700 0.032 0.000 1.009 277 T CA -0.133 62.006 62.100 0.064 0.000 0.907 277 T CB -0.462 68.439 68.868 0.055 0.000 1.120 277 T HN 0.187 nan 8.240 nan 0.000 0.534 278 L N 0.764 122.000 121.223 0.022 0.000 2.043 278 L HA -0.119 4.221 4.340 0.000 0.000 0.212 278 L C 2.868 179.731 176.870 -0.011 0.000 1.075 278 L CA 2.040 56.880 54.840 0.000 0.000 0.752 278 L CB -0.460 41.618 42.059 0.031 0.000 0.891 278 L HN 0.437 nan 8.230 nan 0.000 0.432 279 E N -0.058 120.144 120.200 0.004 0.000 2.047 279 E HA -0.260 4.090 4.350 0.000 0.000 0.191 279 E C 2.147 178.647 176.600 -0.165 0.000 0.987 279 E CA 1.269 57.639 56.400 -0.051 0.000 0.799 279 E CB -0.110 29.594 29.700 0.006 0.000 0.752 279 E HN 0.363 nan 8.360 nan 0.000 0.449 280 F N 1.130 120.911 119.950 -0.283 0.000 2.206 280 F HA -0.113 4.414 4.527 0.000 0.000 0.298 280 F C 2.225 177.868 175.800 -0.262 0.000 1.090 280 F CA 1.645 59.422 58.000 -0.371 0.000 1.323 280 F CB -0.356 38.481 39.000 -0.272 0.000 1.028 280 F HN -0.019 nan 8.300 nan 0.000 0.492 281 T N -0.233 114.235 114.554 -0.142 0.000 2.708 281 T HA -0.258 4.092 4.350 0.000 0.000 0.266 281 T C 1.760 176.385 174.700 -0.124 0.000 1.037 281 T CA 1.634 63.626 62.100 -0.180 0.000 1.146 281 T CB -0.382 68.383 68.868 -0.171 0.000 0.865 281 T HN 0.212 nan 8.240 nan 0.000 0.435 282 Q N 0.855 120.593 119.800 -0.103 0.000 2.096 282 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 282 Q C 2.126 178.049 176.000 -0.129 0.000 0.982 282 Q CA 1.213 56.980 55.803 -0.060 0.000 0.850 282 Q CB -0.790 27.919 28.738 -0.049 0.000 0.901 282 Q HN 0.447 nan 8.270 nan 0.000 0.422 283 L N -0.321 120.741 121.223 -0.267 0.000 2.012 283 L HA -0.173 4.167 4.340 0.000 0.000 0.210 283 L C 2.147 178.835 176.870 -0.303 0.000 1.073 283 L CA 1.955 56.606 54.840 -0.316 0.000 0.748 283 L CB -1.152 40.600 42.059 -0.513 0.000 0.891 283 L HN 0.392 nan 8.230 nan 0.000 0.431 284 C N -0.255 118.780 119.300 -0.442 0.000 2.413 284 C HA -0.164 4.296 4.460 0.000 0.000 0.276 284 C C 2.751 177.758 174.990 0.028 0.000 1.248 284 C CA 1.000 59.828 59.018 -0.317 0.000 1.742 284 C CB -1.031 26.375 27.740 -0.556 0.000 2.017 284 C HN 0.615 nan 8.230 nan 0.000 0.481 285 I N 1.206 121.844 120.570 0.113 0.000 2.163 285 I HA -0.213 3.957 4.170 0.000 0.000 0.243 285 I C 2.084 178.207 176.117 0.010 0.000 1.085 285 I CA 1.690 63.061 61.300 0.119 0.000 1.347 285 I CB -0.651 37.410 38.000 0.101 0.000 1.044 285 I HN 0.294 nan 8.210 nan 0.000 0.408 286 D N 0.796 121.169 120.400 -0.045 0.000 2.221 286 D HA -0.139 4.501 4.640 0.000 0.000 0.204 286 D C 1.962 178.201 176.300 -0.103 0.000 0.982 286 D CA 1.211 55.160 54.000 -0.085 0.000 0.857 286 D CB -0.176 40.554 40.800 -0.116 0.000 0.934 286 D HN 0.347 nan 8.370 nan 0.000 0.475 287 L N -1.001 120.170 121.223 -0.086 0.000 2.592 287 L HA 0.234 4.574 4.340 0.000 0.000 0.227 287 L C 1.293 178.131 176.870 -0.053 0.000 1.127 287 L CA 0.267 55.055 54.840 -0.087 0.000 0.884 287 L CB 0.148 42.149 42.059 -0.098 0.000 1.065 287 L HN 0.135 nan 8.230 nan 0.000 0.457 288 G N -0.973 107.815 108.800 -0.020 0.000 2.148 288 G HA2 -0.288 3.672 3.960 0.000 0.000 0.203 288 G HA3 -0.288 3.672 3.960 0.000 0.000 0.203 288 G C -0.291 174.631 174.900 0.037 0.000 0.993 288 G CA -0.426 44.663 45.100 -0.017 0.000 0.661 288 G HN 0.315 nan 8.290 nan 0.000 0.518 289 W N 2.544 123.771 121.300 -0.122 0.000 2.287 289 W HA 0.650 5.310 4.660 0.000 0.000 0.313 289 W C 0.400 176.870 176.519 -0.081 0.000 1.267 289 W CA -0.799 56.481 57.345 -0.108 0.000 1.201 289 W CB 0.616 30.003 29.460 -0.121 0.000 1.196 289 W HN 0.041 nan 8.180 nan 0.000 0.536 290 K N 8.441 128.433 120.400 -0.679 0.000 2.310 290 K HA 0.145 4.465 4.320 0.000 0.000 0.290 290 K C -2.098 173.771 176.600 -1.218 0.000 1.077 290 K CA -1.439 54.432 56.287 -0.692 0.000 0.922 290 K CB 0.535 32.775 32.500 -0.434 0.000 1.057 290 K HN 0.239 nan 8.250 nan 0.000 0.479 291 P HA 0.144 nan 4.420 nan 0.000 0.281 291 P C -0.616 176.146 177.300 -0.896 0.000 1.286 291 P CA -0.386 62.113 63.100 -1.002 0.000 0.772 291 P CB 0.845 32.210 31.700 -0.559 0.000 0.862 292 R N 2.769 122.852 120.500 -0.696 0.000 2.828 292 R HA 0.263 4.604 4.340 0.000 0.000 0.270 292 R C 0.166 175.879 176.300 -0.979 0.000 1.244 292 R CA 0.524 56.333 56.100 -0.485 0.000 1.143 292 R CB -0.258 29.944 30.300 -0.164 0.000 1.128 292 R HN 0.483 nan 8.270 nan 0.000 0.587 293 Y N -1.537 118.566 120.300 -0.329 0.000 2.750 293 Y HA 0.342 4.892 4.550 0.000 0.000 0.247 293 Y C 0.628 176.405 175.900 -0.204 0.000 1.098 293 Y CA -0.410 57.379 58.100 -0.519 0.000 1.120 293 Y CB 0.840 39.028 38.460 -0.453 0.000 1.210 293 Y HN 0.695 nan 8.280 nan 0.000 0.601 294 G N 0.730 109.543 108.800 0.022 0.000 2.563 294 G HA2 0.301 4.261 3.960 0.000 0.000 0.283 294 G HA3 0.301 4.261 3.960 0.000 0.000 0.283 294 G C 0.739 175.671 174.900 0.053 0.000 1.309 294 G CA -0.722 44.409 45.100 0.052 0.000 1.022 294 G HN 0.443 nan 8.290 nan 0.000 0.501 295 R N -1.437 118.976 120.500 -0.145 0.000 2.432 295 R HA 0.267 4.607 4.340 0.000 0.000 0.260 295 R C -0.676 175.137 176.300 -0.812 0.000 0.935 295 R CA -0.011 55.856 56.100 -0.389 0.000 1.080 295 R CB 0.139 30.119 30.300 -0.534 0.000 1.155 295 R HN 0.275 nan 8.270 nan 0.000 0.531 296 F N 1.419 121.266 119.950 -0.172 0.000 2.619 296 F HA 0.356 4.883 4.527 0.000 0.000 0.382 296 F C -0.812 174.931 175.800 -0.095 0.000 1.466 296 F CA -1.434 56.224 58.000 -0.569 0.000 1.137 296 F CB 0.637 39.291 39.000 -0.577 0.000 1.205 296 F HN -0.147 nan 8.300 nan 0.000 0.525 297 D N 1.356 121.907 120.400 0.252 0.000 2.295 297 D HA 0.226 4.867 4.640 0.000 0.000 0.248 297 D C 0.134 176.685 176.300 0.419 0.000 1.154 297 D CA 0.066 54.280 54.000 0.356 0.000 0.857 297 D CB 2.241 43.283 40.800 0.404 0.000 1.117 297 D HN -0.088 nan 8.370 nan 0.000 0.468 298 V N 4.105 124.226 119.914 0.346 0.000 2.439 298 V HA 0.043 4.163 4.120 0.000 0.000 0.271 298 V C 0.973 177.103 176.094 0.060 0.000 1.040 298 V CA -0.460 61.932 62.300 0.155 0.000 1.002 298 V CB 0.156 32.022 31.823 0.071 0.000 1.000 298 V HN 0.360 nan 8.190 nan 0.000 0.477 299 L N 8.505 129.675 121.223 -0.088 0.000 2.483 299 L HA 0.204 4.545 4.340 0.000 0.000 0.275 299 L C -1.633 175.084 176.870 -0.255 0.000 1.220 299 L CA -1.127 53.540 54.840 -0.288 0.000 0.833 299 L CB 0.251 42.207 42.059 -0.172 0.000 1.102 299 L HN 0.462 nan 8.230 nan 0.000 0.490 300 P HA 0.142 nan 4.420 nan 0.000 0.274 300 P C -0.882 176.383 177.300 -0.057 0.000 1.246 300 P CA -0.460 62.503 63.100 -0.228 0.000 0.795 300 P CB 0.714 32.167 31.700 -0.412 0.000 1.006 301 L N 1.020 122.287 121.223 0.073 0.000 2.367 301 L HA 0.219 4.559 4.340 0.000 0.000 0.275 301 L C 0.219 177.181 176.870 0.153 0.000 1.129 301 L CA -0.540 54.382 54.840 0.137 0.000 0.839 301 L CB 0.690 42.872 42.059 0.205 0.000 1.133 301 L HN 0.092 nan 8.230 nan 0.000 0.453 302 V N 5.979 125.989 119.914 0.159 0.000 2.293 302 V HA 0.366 4.486 4.120 0.000 0.000 0.275 302 V C -0.008 176.069 176.094 -0.028 0.000 1.021 302 V CA -0.304 62.022 62.300 0.044 0.000 0.815 302 V CB 1.192 33.068 31.823 0.089 0.000 1.025 302 V HN 0.494 nan 8.190 nan 0.000 0.448 303 L N 4.839 126.035 121.223 -0.045 0.000 2.333 303 L HA 0.602 4.943 4.340 0.000 0.000 0.280 303 L C -0.156 176.605 176.870 -0.182 0.000 1.004 303 L CA -0.337 54.471 54.840 -0.054 0.000 0.820 303 L CB 1.936 44.011 42.059 0.027 0.000 1.247 303 L HN 0.606 nan 8.230 nan 0.000 0.416 304 Q N 2.980 122.663 119.800 -0.196 0.000 2.307 304 Q HA 0.737 5.078 4.340 0.000 0.000 0.262 304 Q C -1.289 174.541 176.000 -0.283 0.000 0.961 304 Q CA -0.577 55.084 55.803 -0.236 0.000 0.882 304 Q CB 2.086 30.764 28.738 -0.101 0.000 1.264 304 Q HN 0.761 nan 8.270 nan 0.000 0.446 305 A N 3.634 126.214 122.820 -0.400 0.000 2.355 305 A HA 0.435 4.756 4.320 0.000 0.000 0.317 305 A C -0.237 176.865 177.584 -0.803 0.000 1.094 305 A CA -0.155 51.381 52.037 -0.835 0.000 0.764 305 A CB 1.177 19.926 19.000 -0.420 0.000 1.230 305 A HN 1.032 nan 8.150 nan 0.000 0.448 306 D N 1.009 120.648 120.400 -1.270 0.000 2.983 306 D HA -0.155 4.486 4.640 0.000 0.000 0.225 306 D C 1.155 177.312 176.300 -0.238 0.000 1.174 306 D CA 2.964 56.691 54.000 -0.455 0.000 0.831 306 D CB -1.055 39.639 40.800 -0.176 0.000 1.104 306 D HN 2.221 nan 8.370 nan 0.000 0.421 307 G N -1.879 106.765 108.800 -0.260 0.000 2.179 307 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 307 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 307 G C 0.257 175.102 174.900 -0.092 0.000 0.977 307 G CA 0.536 45.547 45.100 -0.148 0.000 0.641 307 G HN 0.533 nan 8.290 nan 0.000 0.533 308 Q N 0.961 120.678 119.800 -0.138 0.000 2.471 308 Q HA 0.331 4.671 4.340 0.000 0.000 0.223 308 Q C 0.208 176.145 176.000 -0.104 0.000 1.045 308 Q CA -0.333 55.416 55.803 -0.090 0.000 0.956 308 Q CB 0.323 28.997 28.738 -0.108 0.000 1.249 308 Q HN 0.403 nan 8.270 nan 0.000 0.549 309 D N 2.303 122.659 120.400 -0.074 0.000 2.449 309 D HA 0.076 4.716 4.640 0.000 0.000 0.236 309 D C -1.981 174.099 176.300 -0.367 0.000 1.149 309 D CA -0.671 53.189 54.000 -0.234 0.000 0.878 309 D CB -0.104 40.717 40.800 0.035 0.000 1.198 309 D HN 0.222 nan 8.370 nan 0.000 0.446 310 P HA 0.121 nan 4.420 nan 0.000 0.272 310 P C -0.631 176.457 177.300 -0.353 0.000 1.230 310 P CA -0.146 62.559 63.100 -0.658 0.000 0.788 310 P CB 0.978 31.888 31.700 -1.317 0.000 0.949 311 E N -0.126 119.930 120.200 -0.239 0.000 2.256 311 E HA 0.441 4.792 4.350 0.000 0.000 0.267 311 E C -0.889 175.533 176.600 -0.296 0.000 0.892 311 E CA -1.194 55.058 56.400 -0.247 0.000 0.775 311 E CB 1.981 31.556 29.700 -0.208 0.000 1.207 311 E HN 0.100 nan 8.360 nan 0.000 0.420 312 V N 2.792 122.432 119.914 -0.456 0.000 2.439 312 V HA 0.379 4.500 4.120 0.000 0.000 0.282 312 V C -0.886 174.850 176.094 -0.596 0.000 1.039 312 V CA -0.421 61.668 62.300 -0.351 0.000 0.913 312 V CB 0.180 31.866 31.823 -0.228 0.000 0.983 312 V HN 0.510 nan 8.190 nan 0.000 0.460 313 F N 1.997 121.862 119.950 -0.141 0.000 2.539 313 F HA 0.453 4.981 4.527 0.000 0.000 0.328 313 F C 0.228 175.987 175.800 -0.068 0.000 1.148 313 F CA -0.780 57.093 58.000 -0.211 0.000 0.940 313 F CB 1.700 40.485 39.000 -0.359 0.000 1.194 313 F HN 0.408 nan 8.300 nan 0.000 0.438 314 E N 3.074 123.336 120.200 0.102 0.000 2.414 314 E HA 0.220 4.570 4.350 0.000 0.000 0.263 314 E C -0.413 176.347 176.600 0.266 0.000 1.000 314 E CA 0.176 56.674 56.400 0.164 0.000 0.914 314 E CB 0.538 30.330 29.700 0.154 0.000 0.948 314 E HN 0.425 nan 8.360 nan 0.000 0.444 315 I N 6.874 127.580 120.570 0.226 0.000 2.471 315 I HA 0.141 4.311 4.170 0.000 0.000 0.286 315 I C -1.821 174.400 176.117 0.173 0.000 1.079 315 I CA -1.996 59.435 61.300 0.218 0.000 1.398 315 I CB 0.698 38.749 38.000 0.086 0.000 1.403 315 I HN 0.418 nan 8.210 nan 0.000 0.530 316 P HA 0.048 nan 4.420 nan 0.000 0.262 316 P C -2.056 175.291 177.300 0.079 0.000 1.199 316 P CA -0.838 62.337 63.100 0.126 0.000 0.763 316 P CB 0.104 31.872 31.700 0.112 0.000 0.790 317 P HA -0.189 nan 4.420 nan 0.000 0.218 317 P C 0.946 178.273 177.300 0.045 0.000 1.148 317 P CA 1.374 64.513 63.100 0.065 0.000 0.822 317 P CB -0.144 31.597 31.700 0.069 0.000 0.784 318 D N -0.627 119.796 120.400 0.039 0.000 2.348 318 D HA -0.101 4.539 4.640 0.000 0.000 0.216 318 D C 1.670 177.980 176.300 0.017 0.000 0.970 318 D CA 0.688 54.704 54.000 0.027 0.000 0.889 318 D CB -0.650 40.165 40.800 0.025 0.000 0.912 318 D HN 0.257 nan 8.370 nan 0.000 0.524 319 L N 0.606 121.837 121.223 0.015 0.000 2.492 319 L HA 0.063 4.403 4.340 0.000 0.000 0.223 319 L C 0.532 177.402 176.870 -0.001 0.000 1.132 319 L CA 0.111 54.950 54.840 -0.001 0.000 0.850 319 L CB 0.465 42.512 42.059 -0.020 0.000 0.966 319 L HN -0.137 nan 8.230 nan 0.000 0.454 320 V N 1.883 121.802 119.914 0.008 0.000 2.320 320 V HA 0.144 4.265 4.120 0.000 0.000 0.265 320 V C -0.009 176.100 176.094 0.025 0.000 1.048 320 V CA -0.519 61.786 62.300 0.007 0.000 0.865 320 V CB 1.354 33.179 31.823 0.003 0.000 1.043 320 V HN 0.028 nan 8.190 nan 0.000 0.474 321 L N 6.057 127.299 121.223 0.032 0.000 2.319 321 L HA 0.471 4.811 4.340 0.000 0.000 0.280 321 L C 0.140 177.033 176.870 0.038 0.000 1.099 321 L CA 0.648 55.503 54.840 0.026 0.000 0.828 321 L CB 0.614 42.686 42.059 0.023 0.000 1.150 321 L HN 0.652 nan 8.230 nan 0.000 0.442 322 E N 3.650 123.851 120.200 0.002 0.000 2.256 322 E HA 0.509 4.860 4.350 0.000 0.000 0.267 322 E C -1.350 175.183 176.600 -0.111 0.000 0.892 322 E CA -1.019 55.375 56.400 -0.010 0.000 0.775 322 E CB 2.444 32.155 29.700 0.018 0.000 1.207 322 E HN 0.372 nan 8.360 nan 0.000 0.420 323 V N 2.057 121.858 119.914 -0.189 0.000 2.370 323 V HA 0.231 4.351 4.120 0.000 0.000 0.283 323 V C 0.154 176.146 176.094 -0.169 0.000 1.023 323 V CA -0.718 61.391 62.300 -0.318 0.000 0.857 323 V CB 1.253 32.581 31.823 -0.823 0.000 0.985 323 V HN 0.804 nan 8.190 nan 0.000 0.443 324 T N 3.389 117.861 114.554 -0.137 0.000 2.743 324 T HA 0.651 5.001 4.350 0.000 0.000 0.293 324 T C -0.105 174.567 174.700 -0.047 0.000 0.945 324 T CA -0.672 61.377 62.100 -0.086 0.000 1.030 324 T CB 0.905 69.730 68.868 -0.073 0.000 0.912 324 T HN 0.297 nan 8.240 nan 0.000 0.483 337 G N 2.346 111.198 108.800 0.086 0.000 2.370 337 G HA2 -0.178 3.783 3.960 0.000 0.000 0.295 337 G HA3 -0.178 3.783 3.960 0.000 0.000 0.295 337 G C -0.431 174.565 174.900 0.160 0.000 1.045 337 G CA 0.585 45.749 45.100 0.106 0.000 1.199 337 G HN 0.259 nan 8.290 nan 0.000 0.513 338 L N 0.580 121.857 121.223 0.090 0.000 2.346 338 L HA 0.806 5.146 4.340 0.000 0.000 0.276 338 L C 0.458 177.283 176.870 -0.074 0.000 1.006 338 L CA -0.358 54.546 54.840 0.107 0.000 0.817 338 L CB 1.829 43.978 42.059 0.149 0.000 1.272 338 L HN 0.767 nan 8.230 nan 0.000 0.421 339 K N 2.465 122.715 120.400 -0.250 0.000 2.548 339 K HA 0.579 4.899 4.320 0.000 0.000 0.282 339 K C -1.801 174.870 176.600 0.118 0.000 1.006 339 K CA -0.991 55.183 56.287 -0.187 0.000 0.892 339 K CB 2.627 34.904 32.500 -0.371 0.000 1.499 339 K HN 0.495 nan 8.250 nan 0.000 0.433 340 W N 1.728 122.999 121.300 -0.048 0.000 3.137 340 W HA 0.324 4.984 4.660 0.001 0.000 0.324 340 W C -1.347 175.204 176.519 0.053 0.000 1.253 340 W CA -0.844 56.554 57.345 0.087 0.000 1.183 340 W CB 1.648 31.087 29.460 -0.034 0.000 1.424 340 W HN 0.702 nan 8.180 nan 0.000 0.566 341 Y N 1.104 121.275 120.300 -0.215 0.000 2.336 341 Y HA 0.533 5.084 4.550 0.000 0.000 0.331 341 Y C 0.725 176.779 175.900 0.258 0.000 1.211 341 Y CA 0.147 58.192 58.100 -0.091 0.000 1.346 341 Y CB 0.342 38.606 38.460 -0.326 0.000 1.271 341 Y HN 0.338 nan 8.280 nan 0.000 0.538 342 A N 2.582 125.620 122.820 0.363 0.000 2.081 342 A HA 0.121 4.441 4.320 0.000 0.000 0.214 342 A C 0.379 178.315 177.584 0.587 0.000 1.158 342 A CA 0.196 52.511 52.037 0.463 0.000 0.724 342 A CB -0.190 18.929 19.000 0.199 0.000 0.826 342 A HN 0.681 nan 8.150 nan 0.000 0.463 343 L N 1.955 123.442 121.223 0.441 0.000 2.277 343 L HA 0.448 4.788 4.340 0.000 0.000 0.284 343 L C -2.640 174.345 176.870 0.191 0.000 1.028 343 L CA -2.258 52.734 54.840 0.253 0.000 0.835 343 L CB 1.541 43.684 42.059 0.140 0.000 1.215 343 L HN -0.065 nan 8.230 nan 0.000 0.425 344 P HA 0.366 nan 4.420 nan 0.000 0.288 344 P C -1.408 175.797 177.300 -0.159 0.000 1.363 344 P CA -0.249 62.736 63.100 -0.192 0.000 0.837 344 P CB 1.239 32.531 31.700 -0.681 0.000 0.981 345 A N 4.208 126.928 122.820 -0.166 0.000 2.335 345 A HA 0.489 4.810 4.320 0.000 0.000 0.304 345 A C -0.425 176.917 177.584 -0.402 0.000 1.118 345 A CA -0.705 51.163 52.037 -0.280 0.000 0.757 345 A CB 1.277 20.112 19.000 -0.274 0.000 1.188 345 A HN 0.287 nan 8.150 nan 0.000 0.460 346 V N 2.443 121.951 119.914 -0.677 0.000 2.488 346 V HA 0.393 4.513 4.120 0.000 0.000 0.277 346 V C 1.224 176.884 176.094 -0.725 0.000 1.046 346 V CA 0.797 62.650 62.300 -0.745 0.000 0.986 346 V CB 1.017 32.200 31.823 -1.067 0.000 0.989 346 V HN 1.120 nan 8.190 nan 0.000 0.475 347 A N 4.311 126.882 122.820 -0.415 0.000 2.252 347 A HA 0.126 4.447 4.320 0.000 0.000 0.213 347 A C 1.267 178.750 177.584 -0.170 0.000 1.188 347 A CA 0.480 52.350 52.037 -0.278 0.000 0.863 347 A CB -0.091 18.787 19.000 -0.204 0.000 0.893 347 A HN 0.846 nan 8.150 nan 0.000 0.495 348 N N -1.140 117.460 118.700 -0.166 0.000 2.238 348 N HA 0.259 4.999 4.740 0.000 0.000 0.235 348 N C -0.082 175.410 175.510 -0.030 0.000 1.209 348 N CA -0.139 52.870 53.050 -0.069 0.000 0.879 348 N CB -0.258 38.194 38.487 -0.058 0.000 1.136 348 N HN 0.332 nan 8.380 nan 0.000 0.517 349 M N 0.314 119.888 119.600 -0.044 0.000 2.513 349 M HA 0.422 4.902 4.480 0.000 0.000 0.291 349 M C -0.636 175.733 176.300 0.114 0.000 1.190 349 M CA -0.976 54.333 55.300 0.014 0.000 0.960 349 M CB 1.919 34.501 32.600 -0.030 0.000 1.517 349 M HN 0.069 nan 8.290 nan 0.000 0.499 350 L N 1.896 123.224 121.223 0.176 0.000 2.362 350 L HA 0.563 4.903 4.340 0.000 0.000 0.275 350 L C -1.580 175.481 176.870 0.318 0.000 0.998 350 L CA -0.993 53.986 54.840 0.232 0.000 0.820 350 L CB 1.561 43.730 42.059 0.183 0.000 1.270 350 L HN 0.588 nan 8.230 nan 0.000 0.415 351 L N 4.837 126.255 121.223 0.324 0.000 2.276 351 L HA 0.457 4.797 4.340 0.000 0.000 0.286 351 L C -0.358 176.652 176.870 0.233 0.000 1.061 351 L CA 0.416 55.392 54.840 0.226 0.000 0.807 351 L CB 1.040 43.187 42.059 0.147 0.000 1.177 351 L HN 0.636 nan 8.230 nan 0.000 0.429 352 E N 4.691 124.989 120.200 0.163 0.000 2.179 352 E HA 0.532 4.882 4.350 0.000 0.000 0.275 352 E C -1.838 174.771 176.600 0.014 0.000 0.945 352 E CA -0.467 56.019 56.400 0.143 0.000 0.792 352 E CB 1.961 31.828 29.700 0.278 0.000 1.125 352 E HN 0.525 nan 8.360 nan 0.000 0.397 353 V N 3.072 122.963 119.914 -0.039 0.000 2.775 353 V HA 0.446 4.567 4.120 0.000 0.000 0.295 353 V C 0.215 176.177 176.094 -0.220 0.000 1.226 353 V CA 0.531 62.698 62.300 -0.221 0.000 0.934 353 V CB 1.105 32.695 31.823 -0.388 0.000 1.056 353 V HN 0.877 nan 8.190 nan 0.000 0.436 354 G N 4.347 113.076 108.800 -0.118 0.000 2.283 354 G HA2 0.066 4.026 3.960 0.000 0.000 0.280 354 G HA3 0.066 4.026 3.960 0.000 0.000 0.280 354 G C 1.695 176.726 174.900 0.217 0.000 1.029 354 G CA 1.383 46.583 45.100 0.168 0.000 0.840 354 G HN 2.765 nan 8.290 nan 0.000 0.505 355 G N -2.060 106.771 108.800 0.050 0.000 2.225 355 G HA2 -0.238 3.723 3.960 0.000 0.000 0.254 355 G HA3 -0.238 3.723 3.960 0.000 0.000 0.254 355 G C 0.521 175.403 174.900 -0.030 0.000 0.988 355 G CA 0.561 45.664 45.100 0.004 0.000 0.625 355 G HN 1.318 nan 8.290 nan 0.000 0.527 356 L N 0.546 121.728 121.223 -0.069 0.000 2.418 356 L HA 0.644 4.984 4.340 0.000 0.000 0.265 356 L C 0.389 177.149 176.870 -0.182 0.000 1.143 356 L CA -0.424 54.293 54.840 -0.205 0.000 0.809 356 L CB 0.997 42.853 42.059 -0.338 0.000 1.124 356 L HN 0.182 nan 8.230 nan 0.000 0.456 357 E N 1.869 121.894 120.200 -0.291 0.000 2.224 357 E HA 0.417 4.768 4.350 0.000 0.000 0.265 357 E C -1.595 174.826 176.600 -0.298 0.000 0.878 357 E CA -0.436 55.865 56.400 -0.163 0.000 0.759 357 E CB 1.998 31.632 29.700 -0.110 0.000 1.164 357 E HN 0.257 nan 8.360 nan 0.000 0.414 358 F N 3.305 123.259 119.950 0.007 0.000 2.359 358 F HA 0.305 4.832 4.527 0.000 0.000 0.369 358 F C -1.831 174.019 175.800 0.083 0.000 1.084 358 F CA -2.185 55.837 58.000 0.037 0.000 1.096 358 F CB 1.483 40.497 39.000 0.023 0.000 1.335 358 F HN 0.340 nan 8.300 nan 0.000 0.457 359 P HA 0.058 nan 4.420 nan 0.000 0.245 359 P C -0.162 177.254 177.300 0.193 0.000 1.212 359 P CA 0.479 63.679 63.100 0.167 0.000 0.774 359 P CB 0.545 32.314 31.700 0.115 0.000 0.999 360 A N 0.446 123.427 122.820 0.268 0.000 2.410 360 A HA 0.559 4.879 4.320 0.000 0.000 0.289 360 A C -0.204 177.608 177.584 0.381 0.000 1.200 360 A CA -0.463 51.754 52.037 0.300 0.000 0.751 360 A CB 0.178 19.352 19.000 0.291 0.000 1.161 360 A HN 0.273 nan 8.150 nan 0.000 0.459 361 C N 0.818 120.274 119.300 0.260 0.000 3.253 361 C HA 0.482 4.942 4.460 0.000 0.000 0.230 361 C C -2.903 172.160 174.990 0.121 0.000 1.124 361 C CA -1.645 57.483 59.018 0.183 0.000 1.143 361 C CB -0.331 27.509 27.740 0.166 0.000 1.794 361 C HN 0.559 nan 8.230 nan 0.000 0.617 362 P HA 0.390 nan 4.420 nan 0.000 0.268 362 P C -0.566 176.714 177.300 -0.033 0.000 1.205 362 P CA 0.836 63.857 63.100 -0.132 0.000 0.771 362 P CB 0.548 32.148 31.700 -0.168 0.000 0.858 363 F N 0.120 119.966 119.950 -0.174 0.000 2.650 363 F HA 0.696 5.223 4.527 0.000 0.000 0.320 363 F C -0.761 174.934 175.800 -0.175 0.000 1.091 363 F CA -1.166 56.747 58.000 -0.146 0.000 0.962 363 F CB 1.662 40.436 39.000 -0.376 0.000 1.363 363 F HN 0.355 nan 8.300 nan 0.000 0.482 364 N N -0.158 118.633 118.700 0.152 0.000 2.396 364 N HA 0.672 5.412 4.740 0.000 0.000 0.275 364 N C -1.206 174.268 175.510 -0.060 0.000 1.218 364 N CA -0.445 52.618 53.050 0.021 0.000 0.812 364 N CB 2.062 40.592 38.487 0.071 0.000 1.592 364 N HN 1.069 nan 8.380 nan 0.000 0.480 365 G N -0.501 108.217 108.800 -0.136 0.000 3.234 365 G HA2 0.693 4.654 3.960 0.000 0.000 0.159 365 G HA3 0.693 4.654 3.960 0.000 0.000 0.159 365 G C -1.548 173.297 174.900 -0.091 0.000 1.175 365 G CA -0.745 44.188 45.100 -0.278 0.000 0.900 365 G HN 0.710 nan 8.290 nan 0.000 0.621 366 W N -1.822 119.480 121.300 0.003 0.000 2.929 366 W HA 0.791 5.452 4.660 0.000 0.000 0.345 366 W C -1.365 175.134 176.519 -0.033 0.000 1.151 366 W CA -2.276 55.071 57.345 0.003 0.000 1.111 366 W CB 0.217 29.732 29.460 0.093 0.000 1.449 366 W HN 0.428 nan 8.180 nan 0.000 0.572 367 Y N 2.473 122.980 120.300 0.345 0.000 2.550 367 Y HA 0.077 4.627 4.550 0.000 0.000 0.343 367 Y C 1.385 177.384 175.900 0.165 0.000 1.245 367 Y CA 0.087 58.272 58.100 0.141 0.000 1.462 367 Y CB 0.326 38.756 38.460 -0.050 0.000 1.340 367 Y HN 0.057 nan 8.280 nan 0.000 0.604 413 N N 0.286 118.974 118.700 -0.020 0.000 2.066 413 N HA 0.025 4.765 4.740 0.000 0.000 0.232 413 N C 1.433 176.927 175.510 -0.025 0.000 1.316 413 N CA 1.152 54.181 53.050 -0.035 0.000 0.847 413 N CB 0.750 39.212 38.487 -0.042 0.000 1.165 413 N HN 0.210 nan 8.380 nan 0.000 0.471 414 V N -0.541 119.369 119.914 -0.006 0.000 2.913 414 V HA 0.202 4.322 4.120 0.000 0.000 0.260 414 V C 2.410 178.534 176.094 0.051 0.000 1.098 414 V CA 1.497 63.805 62.300 0.014 0.000 1.121 414 V CB -1.088 30.742 31.823 0.010 0.000 0.714 414 V HN 0.257 nan 8.190 nan 0.000 0.487 415 A N 0.735 123.583 122.820 0.046 0.000 1.933 415 A HA -0.084 4.237 4.320 0.000 0.000 0.218 415 A C 2.348 180.012 177.584 0.133 0.000 1.175 415 A CA 2.281 54.376 52.037 0.096 0.000 0.628 415 A CB -0.774 18.265 19.000 0.064 0.000 0.814 415 A HN 0.475 nan 8.150 nan 0.000 0.444 416 V N -0.070 119.883 119.914 0.065 0.000 2.323 416 V HA -0.166 3.954 4.120 0.000 0.000 0.244 416 V C 2.434 178.579 176.094 0.085 0.000 1.041 416 V CA 1.467 63.811 62.300 0.072 0.000 1.025 416 V CB -0.711 31.057 31.823 -0.091 0.000 0.656 416 V HN 0.560 nan 8.190 nan 0.000 0.451 417 L N 0.393 121.625 121.223 0.014 0.000 2.127 417 L HA -0.230 4.111 4.340 0.000 0.000 0.211 417 L C 2.475 179.410 176.870 0.108 0.000 1.089 417 L CA 2.739 57.589 54.840 0.017 0.000 0.757 417 L CB -1.196 40.868 42.059 0.009 0.000 0.899 417 L HN 0.639 nan 8.230 nan 0.000 0.434 418 H N -1.196 117.906 119.070 0.054 0.000 2.372 418 H HA -0.026 4.530 4.556 0.000 0.000 0.301 418 H C 2.180 177.558 175.328 0.082 0.000 1.065 418 H CA 1.728 57.809 56.048 0.055 0.000 1.364 418 H CB 0.136 29.918 29.762 0.034 0.000 1.406 418 H HN 0.203 nan 8.280 nan 0.000 0.521 419 S N -0.321 115.303 115.700 -0.126 0.000 2.387 419 S HA -0.051 4.420 4.470 0.000 0.000 0.226 419 S C 1.718 176.263 174.600 -0.092 0.000 1.026 419 S CA 0.949 59.035 58.200 -0.191 0.000 0.972 419 S CB -0.333 62.871 63.200 0.006 0.000 0.814 419 S HN 0.308 nan 8.310 nan 0.000 0.477 420 F N 2.109 121.983 119.950 -0.126 0.000 2.146 420 F HA -0.054 4.474 4.527 0.001 0.000 0.298 420 F C 2.640 178.390 175.800 -0.083 0.000 1.096 420 F CA 1.014 58.968 58.000 -0.076 0.000 1.275 420 F CB -0.613 38.363 39.000 -0.040 0.000 1.008 420 F HN 0.193 nan 8.300 nan 0.000 0.480 421 Q N -0.048 119.807 119.800 0.092 0.000 2.046 421 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 421 Q C 2.240 178.206 176.000 -0.055 0.000 0.975 421 Q CA 1.567 57.381 55.803 0.017 0.000 0.836 421 Q CB -0.298 28.454 28.738 0.022 0.000 0.896 421 Q HN 0.329 nan 8.270 nan 0.000 0.428 422 K N 0.839 121.148 120.400 -0.150 0.000 2.152 422 K HA -0.187 4.133 4.320 0.000 0.000 0.206 422 K C 1.461 177.988 176.600 -0.122 0.000 1.048 422 K CA 1.316 57.500 56.287 -0.172 0.000 0.933 422 K CB 0.163 32.447 32.500 -0.360 0.000 0.721 422 K HN 0.224 nan 8.250 nan 0.000 0.447 423 Q N 0.036 119.757 119.800 -0.132 0.000 2.280 423 Q HA 0.092 4.432 4.340 0.000 0.000 0.201 423 Q C -0.591 175.355 176.000 -0.090 0.000 0.890 423 Q CA -0.191 55.540 55.803 -0.120 0.000 0.947 423 Q CB 0.584 29.218 28.738 -0.174 0.000 1.081 423 Q HN 0.303 nan 8.270 nan 0.000 0.502 424 N N -0.010 118.653 118.700 -0.061 0.000 2.783 424 N HA -0.127 4.613 4.740 0.000 0.000 0.247 424 N C -1.356 174.140 175.510 -0.023 0.000 1.089 424 N CA 0.486 53.514 53.050 -0.036 0.000 0.690 424 N CB -1.504 36.961 38.487 -0.038 0.000 0.991 424 N HN 0.013 nan 8.380 nan 0.000 0.552 425 V N 0.787 120.702 119.914 0.001 0.000 2.417 425 V HA 0.291 4.411 4.120 0.000 0.000 0.291 425 V C 0.825 177.015 176.094 0.159 0.000 1.024 425 V CA -0.604 61.733 62.300 0.061 0.000 0.861 425 V CB 2.032 33.849 31.823 -0.010 0.000 0.985 425 V HN 0.194 nan 8.190 nan 0.000 0.436 426 T N 7.269 121.868 114.554 0.076 0.000 2.871 426 T HA 0.344 4.694 4.350 0.000 0.000 0.296 426 T C 0.012 174.724 174.700 0.020 0.000 0.998 426 T CA 0.670 62.724 62.100 -0.077 0.000 1.162 426 T CB -0.286 68.393 68.868 -0.314 0.000 0.947 426 T HN 0.643 nan 8.240 nan 0.000 0.536 427 I N 0.095 120.628 120.570 -0.062 0.000 3.145 427 I HA 0.690 4.860 4.170 0.000 0.000 0.313 427 I C -0.247 175.844 176.117 -0.043 0.000 1.122 427 I CA -1.739 59.574 61.300 0.022 0.000 0.987 427 I CB 1.946 39.941 38.000 -0.008 0.000 1.236 427 I HN 0.333 nan 8.210 nan 0.000 0.453 428 M N 4.116 123.831 119.600 0.192 0.000 3.422 428 M HA 0.234 4.714 4.480 0.000 0.000 0.248 428 M C -0.759 175.568 176.300 0.046 0.000 1.433 428 M CA -0.367 55.073 55.300 0.233 0.000 1.592 428 M CB -1.572 31.259 32.600 0.385 0.000 1.078 428 M HN 0.706 nan 8.290 nan 0.000 0.578 429 D N -1.018 119.377 120.400 -0.009 0.000 2.466 429 D HA 0.161 4.801 4.640 0.000 0.000 0.262 429 D C 0.700 176.963 176.300 -0.062 0.000 1.177 429 D CA -0.140 53.815 54.000 -0.075 0.000 1.035 429 D CB 0.267 41.067 40.800 -0.000 0.000 1.105 429 D HN 0.506 nan 8.370 nan 0.000 0.551 430 H N -2.003 117.108 119.070 0.068 0.000 2.353 430 H HA -0.161 4.395 4.556 0.000 0.000 0.300 430 H C 1.851 177.220 175.328 0.069 0.000 1.090 430 H CA 1.990 58.073 56.048 0.058 0.000 1.327 430 H CB -0.151 29.641 29.762 0.050 0.000 1.383 430 H HN 0.541 nan 8.280 nan 0.000 0.508 431 H N 0.249 119.392 119.070 0.120 0.000 2.319 431 H HA -0.126 4.430 4.556 0.000 0.000 0.299 431 H C 1.482 176.833 175.328 0.037 0.000 1.092 431 H CA 1.899 57.985 56.048 0.064 0.000 1.302 431 H CB 0.027 29.808 29.762 0.032 0.000 1.373 431 H HN 0.297 nan 8.280 nan 0.000 0.497 432 T N 0.904 115.349 114.554 -0.183 0.000 2.812 432 T HA 0.012 4.362 4.350 0.000 0.000 0.264 432 T C 2.290 176.949 174.700 -0.068 0.000 1.042 432 T CA 1.050 62.993 62.100 -0.262 0.000 1.140 432 T CB -0.522 68.211 68.868 -0.226 0.000 0.870 432 T HN 0.520 nan 8.240 nan 0.000 0.445 433 A N 1.056 123.898 122.820 0.037 0.000 1.908 433 A HA -0.125 4.195 4.320 0.000 0.000 0.218 433 A C 2.563 180.209 177.584 0.102 0.000 1.181 433 A CA 2.185 54.287 52.037 0.108 0.000 0.627 433 A CB -1.028 18.021 19.000 0.082 0.000 0.818 433 A HN 0.443 nan 8.150 nan 0.000 0.445 434 S N -0.920 114.811 115.700 0.051 0.000 2.345 434 S HA -0.169 4.302 4.470 0.000 0.000 0.219 434 S C 2.091 176.737 174.600 0.076 0.000 1.031 434 S CA 1.705 59.949 58.200 0.072 0.000 0.984 434 S CB -0.292 62.937 63.200 0.049 0.000 0.874 434 S HN 0.635 nan 8.310 nan 0.000 0.451 435 E N 1.369 121.532 120.200 -0.062 0.000 2.072 435 E HA -0.092 4.258 4.350 0.000 0.000 0.191 435 E C 2.150 178.757 176.600 0.012 0.000 0.985 435 E CA 1.873 58.229 56.400 -0.075 0.000 0.801 435 E CB -0.479 29.069 29.700 -0.254 0.000 0.750 435 E HN 0.611 nan 8.360 nan 0.000 0.452 436 S N -0.643 115.094 115.700 0.062 0.000 2.383 436 S HA -0.141 4.329 4.470 0.000 0.000 0.227 436 S C 2.054 176.748 174.600 0.157 0.000 1.026 436 S CA 0.855 59.152 58.200 0.162 0.000 0.981 436 S CB -0.735 62.679 63.200 0.356 0.000 0.818 436 S HN 0.379 nan 8.310 nan 0.000 0.472 437 F N 1.787 121.759 119.950 0.037 0.000 2.186 437 F HA 0.124 4.651 4.527 0.000 0.000 0.299 437 F C 2.291 178.110 175.800 0.031 0.000 1.090 437 F CA 1.430 59.444 58.000 0.024 0.000 1.307 437 F CB -0.409 38.596 39.000 0.009 0.000 1.019 437 F HN 0.246 nan 8.300 nan 0.000 0.489 438 M N 0.815 120.460 119.600 0.076 0.000 2.117 438 M HA -0.187 4.294 4.480 0.000 0.000 0.262 438 M C 1.949 178.183 176.300 -0.110 0.000 1.065 438 M CA 1.897 57.182 55.300 -0.024 0.000 1.114 438 M CB -0.428 32.194 32.600 0.037 0.000 1.361 438 M HN -0.002 nan 8.290 nan 0.000 0.408 439 K N -1.632 118.730 120.400 -0.063 0.000 2.097 439 K HA -0.208 4.113 4.320 0.000 0.000 0.205 439 K C 2.096 178.613 176.600 -0.138 0.000 1.050 439 K CA 1.634 57.879 56.287 -0.071 0.000 0.938 439 K CB -0.550 31.945 32.500 -0.008 0.000 0.718 439 K HN 0.500 nan 8.250 nan 0.000 0.442 440 H N 0.718 119.614 119.070 -0.290 0.000 2.319 440 H HA -0.056 4.500 4.556 0.000 0.000 0.299 440 H C 1.831 176.867 175.328 -0.487 0.000 1.092 440 H CA 1.741 57.528 56.048 -0.435 0.000 1.302 440 H CB 0.125 29.557 29.762 -0.550 0.000 1.373 440 H HN -0.015 nan 8.280 nan 0.000 0.497 441 M N 0.303 119.537 119.600 -0.611 0.000 2.319 441 M HA -0.087 4.394 4.480 0.000 0.000 0.265 441 M C 1.986 178.068 176.300 -0.363 0.000 1.068 441 M CA 1.278 56.244 55.300 -0.557 0.000 1.118 441 M CB -0.689 31.624 32.600 -0.478 0.000 1.395 441 M HN 0.492 nan 8.290 nan 0.000 0.435 442 Q N -0.041 119.593 119.800 -0.278 0.000 2.230 442 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 442 Q C 0.521 176.400 176.000 -0.201 0.000 0.963 442 Q CA 0.397 56.087 55.803 -0.188 0.000 0.866 442 Q CB -0.040 28.622 28.738 -0.127 0.000 0.931 442 Q HN 0.632 nan 8.270 nan 0.000 0.452 479 L N 3.098 124.170 121.223 -0.252 0.000 2.371 479 L HA 0.790 5.130 4.340 0.000 0.000 0.272 479 L C 0.351 177.142 176.870 -0.131 0.000 1.124 479 L CA 0.268 54.996 54.840 -0.186 0.000 0.816 479 L CB 1.723 43.667 42.059 -0.193 0.000 1.129 479 L HN 0.782 nan 8.230 nan 0.000 0.448 480 S N 3.571 119.267 115.700 -0.007 0.000 2.543 480 S HA 0.533 5.003 4.470 0.000 0.000 0.273 480 S C -2.661 171.972 174.600 0.054 0.000 1.152 480 S CA -1.014 57.211 58.200 0.042 0.000 0.910 480 S CB 1.897 65.137 63.200 0.067 0.000 1.105 480 S HN 0.237 nan 8.310 nan 0.000 0.465 481 P HA 0.498 nan 4.420 nan 0.000 0.271 481 P C -1.282 175.974 177.300 -0.073 0.000 1.233 481 P CA -0.080 62.969 63.100 -0.086 0.000 0.789 481 P CB 0.214 31.788 31.700 -0.210 0.000 0.951 482 F N 0.152 119.873 119.950 -0.383 0.000 2.688 482 F HA 0.360 4.888 4.527 0.001 0.000 0.308 482 F C -1.666 173.805 175.800 -0.549 0.000 1.117 482 F CA -0.722 56.986 58.000 -0.487 0.000 0.976 482 F CB 1.018 39.733 39.000 -0.474 0.000 1.291 482 F HN 0.152 nan 8.300 nan 0.000 0.439 483 Y N 4.663 124.467 120.300 -0.826 0.000 2.341 483 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 483 Y C -0.772 174.749 175.900 -0.632 0.000 0.997 483 Y CA -0.627 57.139 58.100 -0.556 0.000 1.149 483 Y CB 0.411 38.541 38.460 -0.549 0.000 1.171 483 Y HN 0.379 nan 8.280 nan 0.000 0.494 484 Y N 1.462 121.767 120.300 0.008 0.000 2.453 484 Y HA 0.391 4.941 4.550 0.000 0.000 0.326 484 Y C -0.312 175.514 175.900 -0.124 0.000 1.186 484 Y CA -1.125 57.002 58.100 0.044 0.000 1.200 484 Y CB 0.843 39.395 38.460 0.155 0.000 1.247 484 Y HN 0.456 nan 8.280 nan 0.000 0.482 485 Y N 0.709 121.172 120.300 0.271 0.000 2.298 485 Y HA 0.314 4.864 4.550 0.000 0.000 0.329 485 Y C 0.222 176.187 175.900 0.109 0.000 1.293 485 Y CA -0.405 57.780 58.100 0.142 0.000 1.388 485 Y CB 0.594 39.111 38.460 0.095 0.000 1.309 485 Y HN 0.423 nan 8.280 nan 0.000 0.544 486 Q N 0.527 120.440 119.800 0.189 0.000 2.496 486 Q HA 0.527 4.867 4.340 0.000 0.000 0.286 486 Q C -1.279 174.703 176.000 -0.031 0.000 1.103 486 Q CA -1.135 54.699 55.803 0.051 0.000 0.813 486 Q CB 2.675 31.411 28.738 -0.002 0.000 1.444 486 Q HN 0.521 nan 8.270 nan 0.000 0.443 487 I N 1.784 122.293 120.570 -0.102 0.000 2.441 487 I HA 0.031 4.201 4.170 0.000 0.000 0.287 487 I C -0.133 175.773 176.117 -0.350 0.000 1.049 487 I CA -0.230 60.955 61.300 -0.191 0.000 1.381 487 I CB 0.661 38.559 38.000 -0.171 0.000 1.409 487 I HN 0.454 nan 8.210 nan 0.000 0.523 488 E N 8.795 128.684 120.200 -0.518 0.000 2.585 488 E HA -0.070 4.280 4.350 0.000 0.000 0.252 488 E C -1.539 174.424 176.600 -1.062 0.000 0.981 488 E CA -0.674 55.138 56.400 -0.980 0.000 0.943 488 E CB 0.020 28.817 29.700 -1.505 0.000 0.923 488 E HN 0.390 nan 8.360 nan 0.000 0.486 489 P HA -0.157 nan 4.420 nan 0.000 0.223 489 P C 0.650 177.385 177.300 -0.942 0.000 1.151 489 P CA 0.988 63.510 63.100 -0.962 0.000 0.787 489 P CB -0.053 30.878 31.700 -1.281 0.000 0.788 490 W N 1.096 121.878 121.300 -0.864 0.000 2.699 490 W HA 0.157 4.817 4.660 0.001 0.000 0.249 490 W C 1.497 177.986 176.519 -0.051 0.000 1.280 490 W CA 0.475 57.610 57.345 -0.350 0.000 1.345 490 W CB -1.291 28.159 29.460 -0.016 0.000 1.128 490 W HN -0.141 nan 8.180 nan 0.000 0.642 491 K N 0.337 120.543 120.400 -0.323 0.000 2.305 491 K HA 0.032 4.352 4.320 0.000 0.000 0.199 491 K C 1.722 178.274 176.600 -0.079 0.000 1.047 491 K CA 1.577 57.782 56.287 -0.136 0.000 0.976 491 K CB -0.067 32.279 32.500 -0.257 0.000 0.765 491 K HN 0.325 nan 8.250 nan 0.000 0.474 492 T N -3.265 111.209 114.554 -0.132 0.000 2.975 492 T HA 0.038 4.389 4.350 0.000 0.000 0.257 492 T C 0.236 174.915 174.700 -0.035 0.000 1.003 492 T CA -0.345 61.704 62.100 -0.085 0.000 0.932 492 T CB -0.169 68.623 68.868 -0.127 0.000 1.087 492 T HN 0.076 nan 8.240 nan 0.000 0.512 493 H N 1.330 120.326 119.070 -0.123 0.000 2.646 493 H HA 0.523 5.079 4.556 0.000 0.000 0.325 493 H C -0.434 174.819 175.328 -0.125 0.000 1.075 493 H CA -0.896 55.064 56.048 -0.146 0.000 1.421 493 H CB 0.232 29.892 29.762 -0.171 0.000 1.461 493 H HN 0.257 nan 8.280 nan 0.000 0.525 494 I N 6.074 126.255 120.570 -0.648 0.000 2.304 494 I HA 0.049 4.219 4.170 0.000 0.000 0.291 494 I C -0.339 175.408 176.117 -0.617 0.000 1.018 494 I CA -0.513 60.541 61.300 -0.411 0.000 1.260 494 I CB 0.463 38.328 38.000 -0.225 0.000 1.390 494 I HN 0.548 nan 8.210 nan 0.000 0.475 495 W N 5.493 126.688 121.300 -0.175 0.000 2.216 495 W HA 0.151 4.811 4.660 0.000 0.000 0.326 495 W C 1.426 177.923 176.519 -0.037 0.000 1.319 495 W CA -0.301 57.032 57.345 -0.020 0.000 1.213 495 W CB 0.520 30.036 29.460 0.093 0.000 1.171 495 W HN 0.515 nan 8.180 nan 0.000 0.557 496 Q N 1.158 121.081 119.800 0.203 0.000 2.352 496 Q HA 0.099 4.439 4.340 0.000 0.000 0.212 496 Q C 0.149 176.226 176.000 0.129 0.000 0.888 496 Q CA 0.366 56.233 55.803 0.107 0.000 0.934 496 Q CB 0.237 29.002 28.738 0.044 0.000 1.093 496 Q HN 0.667 nan 8.270 nan 0.000 0.523 497 N N 0.000 118.822 118.700 0.203 0.000 1.763 497 N HA 0.000 4.740 4.740 0.000 0.000 0.220 497 N CA 0.000 53.130 53.050 0.133 0.000 0.885 497 N CB 0.000 38.542 38.487 0.091 0.000 1.341 497 N HN 0.000 nan 8.380 nan 0.000 0.667