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 1ymt_1_A DATA FIRST_RESID 217 DATA SEQUENCE GSSGGPNVPE LILQLLQLEP EEDQVRARIV GCLQXXXXXX XXQPAPFSLL DATA SEQUENCE CRMADQTFIS IVDWARRCMV FKELEVADQM TLLQNSWSEL LVLDHIYRQV DATA SEQUENCE QYGKEDSILL VTGQEVELST VAVQAGSLLH SLVLRAQELV LQLHALQLDR DATA SEQUENCE QEFVCLKFLI LFSLDVKFLN NHSLVKDAQE KANAALLDYT LSHYPHSGDK DATA SEQUENCE FQQLLLSLVE VRALSMQAKE YLYHKHLGNE MPRNNLLIEM LQA 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 217 G HA2 0.000 nan 3.960 nan 0.000 0.244 217 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 217 G C 0.000 174.714 174.900 -0.310 0.000 0.946 217 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 218 S N -1.231 114.156 115.700 -0.520 0.000 2.537 218 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 218 S C -0.308 174.235 174.600 -0.096 0.000 1.148 218 S CA 0.118 58.203 58.200 -0.192 0.000 0.868 218 S CB 1.312 64.447 63.200 -0.108 0.000 1.115 218 S HN 2.137 nan 8.310 nan 0.000 0.461 219 S N 1.780 117.570 115.700 0.149 0.000 2.586 219 S HA 0.802 5.272 4.470 -0.000 0.000 0.274 219 S C 1.195 175.987 174.600 0.320 0.000 1.281 219 S CA 0.153 58.552 58.200 0.330 0.000 1.035 219 S CB 0.223 63.619 63.200 0.326 0.000 0.962 219 S HN 2.590 nan 8.310 nan 0.000 0.512 220 G N 2.362 111.389 108.800 0.378 0.000 2.596 220 G HA2 0.188 4.148 3.960 -0.000 0.000 0.295 220 G HA3 0.188 4.148 3.960 -0.000 0.000 0.295 220 G C 0.910 176.020 174.900 0.351 0.000 1.240 220 G CA 0.494 45.771 45.100 0.295 0.000 0.985 220 G HN 2.626 nan 8.290 nan 0.000 0.555 221 G N -0.090 108.831 108.800 0.201 0.000 2.539 221 G HA2 0.166 4.126 3.960 -0.000 0.000 0.256 221 G HA3 0.166 4.126 3.960 -0.000 0.000 0.256 221 G C -1.084 173.909 174.900 0.155 0.000 1.233 221 G CA 1.341 46.527 45.100 0.144 0.000 0.936 221 G HN 1.709 nan 8.290 nan 0.000 0.571 222 P HA 0.404 nan 4.420 nan 0.000 0.278 222 P C 0.209 177.587 177.300 0.131 0.000 1.266 222 P CA 0.218 63.367 63.100 0.082 0.000 0.807 222 P CB 0.800 32.513 31.700 0.021 0.000 1.094 223 N N -1.212 117.557 118.700 0.115 0.000 2.783 223 N HA -0.108 4.632 4.740 -0.000 0.000 0.247 223 N C -1.394 174.285 175.510 0.282 0.000 1.089 223 N CA 0.434 53.570 53.050 0.145 0.000 0.690 223 N CB -1.656 36.874 38.487 0.071 0.000 0.991 223 N HN 0.137 nan 8.380 nan 0.000 0.552 224 V N 1.303 121.353 119.914 0.226 0.000 2.427 224 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 224 V C -1.634 174.524 176.094 0.108 0.000 1.034 224 V CA -1.339 61.086 62.300 0.209 0.000 0.893 224 V CB 1.556 33.462 31.823 0.138 0.000 0.982 224 V HN 0.138 nan 8.190 nan 0.000 0.452 225 P HA 0.024 nan 4.420 nan 0.000 0.266 225 P C 0.957 178.248 177.300 -0.015 0.000 1.195 225 P CA 0.143 63.262 63.100 0.031 0.000 0.768 225 P CB 0.673 32.387 31.700 0.023 0.000 0.838 226 E N 2.083 122.269 120.200 -0.022 0.000 2.070 226 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 226 E C 1.558 178.109 176.600 -0.081 0.000 1.004 226 E CA 1.161 57.536 56.400 -0.041 0.000 0.805 226 E CB -0.265 29.413 29.700 -0.038 0.000 0.744 226 E HN 0.289 nan 8.360 nan 0.000 0.451 227 L N 1.023 122.178 121.223 -0.113 0.000 2.042 227 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 227 L C 2.191 178.942 176.870 -0.198 0.000 1.076 227 L CA 1.631 56.354 54.840 -0.196 0.000 0.749 227 L CB -0.321 41.590 42.059 -0.248 0.000 0.893 227 L HN 0.267 nan 8.230 nan 0.000 0.432 228 I N -1.247 119.227 120.570 -0.159 0.000 2.252 228 I HA -0.314 3.855 4.170 -0.000 0.000 0.245 228 I C 2.338 178.381 176.117 -0.124 0.000 1.102 228 I CA 1.197 62.395 61.300 -0.170 0.000 1.385 228 I CB -0.296 37.565 38.000 -0.232 0.000 1.064 228 I HN 0.259 nan 8.210 nan 0.000 0.414 229 L N 0.067 121.238 121.223 -0.086 0.000 2.079 229 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 229 L C 2.638 179.482 176.870 -0.044 0.000 1.081 229 L CA 1.523 56.334 54.840 -0.049 0.000 0.752 229 L CB -0.654 41.391 42.059 -0.024 0.000 0.896 229 L HN 0.330 nan 8.230 nan 0.000 0.433 230 Q N -0.145 119.617 119.800 -0.065 0.000 2.046 230 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 230 Q C 2.388 178.364 176.000 -0.041 0.000 0.975 230 Q CA 1.247 57.016 55.803 -0.057 0.000 0.836 230 Q CB -0.171 28.516 28.738 -0.086 0.000 0.896 230 Q HN 0.495 nan 8.270 nan 0.000 0.428 231 L N 0.389 121.571 121.223 -0.068 0.000 2.083 231 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 231 L C 2.231 179.127 176.870 0.043 0.000 1.083 231 L CA 0.813 55.655 54.840 0.004 0.000 0.752 231 L CB -0.330 41.709 42.059 -0.035 0.000 0.899 231 L HN 0.256 nan 8.230 nan 0.000 0.433 232 L N -0.793 120.429 121.223 -0.000 0.000 2.131 232 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 232 L C 2.521 179.417 176.870 0.045 0.000 1.092 232 L CA 1.138 55.990 54.840 0.019 0.000 0.759 232 L CB -0.411 41.648 42.059 -0.000 0.000 0.903 232 L HN 0.351 nan 8.230 nan 0.000 0.435 233 Q N -0.343 119.479 119.800 0.036 0.000 2.364 233 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 233 Q C 1.833 177.872 176.000 0.066 0.000 0.970 233 Q CA 0.861 56.689 55.803 0.042 0.000 0.888 233 Q CB 0.127 28.879 28.738 0.024 0.000 0.951 233 Q HN 0.560 nan 8.270 nan 0.000 0.469 234 L N -0.232 121.051 121.223 0.101 0.000 2.640 234 L HA 0.173 4.513 4.340 -0.000 0.000 0.230 234 L C 0.242 177.261 176.870 0.248 0.000 1.123 234 L CA -0.159 54.776 54.840 0.159 0.000 0.900 234 L CB 0.545 42.701 42.059 0.162 0.000 1.146 234 L HN -0.018 nan 8.230 nan 0.000 0.484 235 E N 2.685 122.990 120.200 0.175 0.000 2.081 235 E HA 0.241 4.591 4.350 -0.000 0.000 0.281 235 E C -2.149 174.512 176.600 0.101 0.000 0.986 235 E CA -2.360 54.115 56.400 0.125 0.000 0.796 235 E CB 0.754 30.495 29.700 0.069 0.000 1.085 235 E HN -0.047 nan 8.360 nan 0.000 0.398 236 P HA 0.066 nan 4.420 nan 0.000 0.272 236 P C -0.388 176.955 177.300 0.073 0.000 1.223 236 P CA -0.172 62.975 63.100 0.078 0.000 0.784 236 P CB 0.754 32.498 31.700 0.072 0.000 0.923 237 E N 1.073 121.310 120.200 0.062 0.000 2.404 237 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 237 E C 1.087 177.715 176.600 0.047 0.000 1.074 237 E CA -0.019 56.415 56.400 0.058 0.000 0.917 237 E CB 0.771 30.499 29.700 0.046 0.000 0.965 237 E HN 0.509 nan 8.360 nan 0.000 0.433 238 E N 2.300 122.524 120.200 0.039 0.000 2.097 238 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 238 E C 0.984 177.591 176.600 0.012 0.000 1.000 238 E CA 1.878 58.289 56.400 0.019 0.000 0.804 238 E CB 0.044 29.740 29.700 -0.007 0.000 0.740 238 E HN 0.426 nan 8.360 nan 0.000 0.454 239 D N -0.340 120.068 120.400 0.012 0.000 2.158 239 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 239 D C 1.868 178.177 176.300 0.014 0.000 0.995 239 D CA 1.524 55.530 54.000 0.010 0.000 0.846 239 D CB -0.288 40.520 40.800 0.012 0.000 0.941 239 D HN 0.306 nan 8.370 nan 0.000 0.456 240 Q N 0.611 120.424 119.800 0.022 0.000 2.123 240 Q HA -0.061 4.278 4.340 -0.000 0.000 0.199 240 Q C 1.936 177.951 176.000 0.024 0.000 0.966 240 Q CA 0.978 56.795 55.803 0.024 0.000 0.845 240 Q CB -0.157 28.600 28.738 0.032 0.000 0.907 240 Q HN 0.091 nan 8.270 nan 0.000 0.439 241 V N 0.770 120.699 119.914 0.026 0.000 2.379 241 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 241 V C 2.492 178.596 176.094 0.016 0.000 1.044 241 V CA 1.947 64.262 62.300 0.025 0.000 1.036 241 V CB -0.716 31.125 31.823 0.029 0.000 0.664 241 V HN 0.420 nan 8.190 nan 0.000 0.453 242 R N 0.734 121.240 120.500 0.010 0.000 2.094 242 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 242 R C 2.310 178.612 176.300 0.004 0.000 1.137 242 R CA 2.019 58.120 56.100 0.002 0.000 0.943 242 R CB -0.574 29.722 30.300 -0.006 0.000 0.850 242 R HN 0.450 nan 8.270 nan 0.000 0.433 243 A N 1.467 124.292 122.820 0.007 0.000 1.908 243 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 243 A C 2.246 179.835 177.584 0.010 0.000 1.181 243 A CA 1.719 53.761 52.037 0.008 0.000 0.627 243 A CB -0.739 18.267 19.000 0.010 0.000 0.818 243 A HN 0.550 nan 8.150 nan 0.000 0.445 244 R N -0.199 120.309 120.500 0.013 0.000 2.073 244 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 244 R C 1.901 178.207 176.300 0.011 0.000 1.134 244 R CA 1.984 58.092 56.100 0.013 0.000 0.952 244 R CB -0.429 29.882 30.300 0.018 0.000 0.850 244 R HN 0.505 nan 8.270 nan 0.000 0.433 245 I N 0.664 121.241 120.570 0.012 0.000 2.353 245 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 245 I C 2.298 178.419 176.117 0.006 0.000 1.119 245 I CA 0.649 61.956 61.300 0.011 0.000 1.417 245 I CB -0.037 37.971 38.000 0.013 0.000 1.078 245 I HN 0.054 nan 8.210 nan 0.000 0.421 246 V N 1.136 121.053 119.914 0.004 0.000 2.392 246 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 246 V C 2.555 178.651 176.094 0.004 0.000 1.059 246 V CA 2.236 64.537 62.300 0.002 0.000 1.051 246 V CB -1.291 30.532 31.823 0.001 0.000 0.658 246 V HN 0.576 nan 8.190 nan 0.000 0.455 247 G N -1.249 107.555 108.800 0.005 0.000 2.404 247 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 247 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 247 G C 1.700 176.604 174.900 0.005 0.000 1.174 247 G CA 1.255 46.358 45.100 0.006 0.000 0.780 247 G HN 0.551 nan 8.290 nan 0.000 0.537 248 C N 0.349 119.653 119.300 0.006 0.000 2.419 248 C HA 0.144 4.604 4.460 -0.000 0.000 0.281 248 C C 2.815 177.808 174.990 0.005 0.000 1.336 248 C CA 0.301 59.322 59.018 0.006 0.000 1.770 248 C CB -1.017 26.727 27.740 0.007 0.000 1.929 248 C HN 0.393 nan 8.230 nan 0.000 0.509 249 L N -0.442 120.783 121.223 0.004 0.000 2.162 249 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 249 L C 1.573 178.444 176.870 0.002 0.000 1.086 249 L CA 0.980 55.821 54.840 0.002 0.000 0.778 249 L CB -0.426 41.633 42.059 -0.000 0.000 0.928 249 L HN 0.451 nan 8.230 nan 0.000 0.446 260 P HA 0.251 nan 4.420 nan 0.000 0.269 260 P C -1.306 176.018 177.300 0.040 0.000 1.215 260 P CA -0.093 63.024 63.100 0.028 0.000 0.780 260 P CB 0.289 32.006 31.700 0.028 0.000 0.898 261 A N 3.744 126.596 122.820 0.053 0.000 2.477 261 A HA 0.330 4.650 4.320 -0.000 0.000 0.246 261 A C -1.772 175.869 177.584 0.095 0.000 1.078 261 A CA -0.905 51.172 52.037 0.067 0.000 0.770 261 A CB -0.825 18.224 19.000 0.082 0.000 1.011 261 A HN 0.460 nan 8.150 nan 0.000 0.494 262 P HA 0.116 nan 4.420 nan 0.000 0.256 262 P C 0.348 177.713 177.300 0.107 0.000 1.689 262 P CA -0.219 62.931 63.100 0.084 0.000 1.124 262 P CB 0.188 31.915 31.700 0.044 0.000 1.766 263 F N 3.630 123.596 119.950 0.027 0.000 2.063 263 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 263 F C 2.198 178.019 175.800 0.036 0.000 1.109 263 F CA 2.146 60.169 58.000 0.038 0.000 1.212 263 F CB -0.592 38.431 39.000 0.040 0.000 0.973 263 F HN 0.149 nan 8.300 nan 0.000 0.480 264 S N 0.515 116.251 115.700 0.059 0.000 2.382 264 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 264 S C 2.110 176.657 174.600 -0.089 0.000 1.027 264 S CA 1.214 59.390 58.200 -0.039 0.000 0.991 264 S CB -0.609 62.628 63.200 0.062 0.000 0.823 264 S HN 0.503 nan 8.310 nan 0.000 0.469 265 L N 1.048 122.243 121.223 -0.046 0.000 2.093 265 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 265 L C 1.889 178.714 176.870 -0.075 0.000 1.085 265 L CA 1.162 55.977 54.840 -0.041 0.000 0.755 265 L CB -0.178 41.873 42.059 -0.012 0.000 0.904 265 L HN 0.301 nan 8.230 nan 0.000 0.435 266 L N -1.329 119.823 121.223 -0.118 0.000 2.156 266 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 266 L C 2.620 179.384 176.870 -0.177 0.000 1.095 266 L CA 0.835 55.597 54.840 -0.130 0.000 0.770 266 L CB -0.535 41.448 42.059 -0.127 0.000 0.914 266 L HN 0.401 nan 8.230 nan 0.000 0.439 267 C N -0.357 118.769 119.300 -0.291 0.000 2.446 267 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 267 C C 2.918 177.845 174.990 -0.105 0.000 1.275 267 C CA 0.556 59.429 59.018 -0.241 0.000 1.727 267 C CB -0.886 26.662 27.740 -0.319 0.000 2.010 267 C HN 0.429 nan 8.230 nan 0.000 0.486 268 R N 0.141 120.591 120.500 -0.083 0.000 2.092 268 R HA -0.116 4.223 4.340 -0.000 0.000 0.231 268 R C 2.306 178.597 176.300 -0.015 0.000 1.119 268 R CA 1.293 57.372 56.100 -0.035 0.000 0.970 268 R CB -0.411 29.874 30.300 -0.025 0.000 0.864 268 R HN 0.599 nan 8.270 nan 0.000 0.440 269 M N 0.361 119.945 119.600 -0.026 0.000 2.117 269 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 269 M C 2.154 178.463 176.300 0.015 0.000 1.065 269 M CA 1.970 57.266 55.300 -0.007 0.000 1.114 269 M CB -0.102 32.487 32.600 -0.018 0.000 1.361 269 M HN 0.199 nan 8.290 nan 0.000 0.408 270 A N 0.161 122.986 122.820 0.008 0.000 1.930 270 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 270 A C 1.614 179.259 177.584 0.101 0.000 1.175 270 A CA 2.028 54.094 52.037 0.049 0.000 0.627 270 A CB -0.870 18.147 19.000 0.029 0.000 0.815 270 A HN 0.543 nan 8.150 nan 0.000 0.443 271 D N -0.418 120.027 120.400 0.074 0.000 2.123 271 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 271 D C 2.139 178.511 176.300 0.120 0.000 0.992 271 D CA 1.204 55.270 54.000 0.110 0.000 0.833 271 D CB -0.214 40.620 40.800 0.056 0.000 0.954 271 D HN 0.325 nan 8.370 nan 0.000 0.455 272 Q N -0.135 119.708 119.800 0.070 0.000 2.167 272 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 272 Q C 2.170 178.208 176.000 0.064 0.000 0.970 272 Q CA 0.931 56.764 55.803 0.051 0.000 0.855 272 Q CB -0.579 28.177 28.738 0.029 0.000 0.911 272 Q HN 0.311 nan 8.270 nan 0.000 0.438 273 T N 0.994 115.603 114.554 0.092 0.000 2.777 273 T HA -0.108 4.241 4.350 -0.000 0.000 0.266 273 T C 1.432 176.228 174.700 0.159 0.000 1.040 273 T CA 0.895 63.058 62.100 0.106 0.000 1.141 273 T CB -0.342 68.594 68.868 0.113 0.000 0.868 273 T HN 0.193 nan 8.240 nan 0.000 0.444 274 F N 1.695 121.683 119.950 0.062 0.000 2.171 274 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 274 F C 1.905 177.744 175.800 0.066 0.000 1.090 274 F CA 0.322 58.371 58.000 0.081 0.000 1.293 274 F CB -0.616 38.443 39.000 0.099 0.000 1.013 274 F HN 0.097 nan 8.300 nan 0.000 0.486 275 I N -0.079 120.431 120.570 -0.101 0.000 2.208 275 I HA -0.357 3.812 4.170 -0.000 0.000 0.245 275 I C 2.686 178.721 176.117 -0.137 0.000 1.097 275 I CA 1.651 62.848 61.300 -0.173 0.000 1.363 275 I CB -0.718 37.250 38.000 -0.053 0.000 1.051 275 I HN 0.278 nan 8.210 nan 0.000 0.413 276 S N 1.008 116.679 115.700 -0.049 0.000 2.402 276 S HA -0.129 4.340 4.470 -0.000 0.000 0.229 276 S C 1.988 176.597 174.600 0.015 0.000 1.021 276 S CA 0.909 59.106 58.200 -0.003 0.000 0.974 276 S CB -0.740 62.475 63.200 0.026 0.000 0.800 276 S HN 0.424 nan 8.310 nan 0.000 0.484 277 I N 1.253 121.811 120.570 -0.020 0.000 2.252 277 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 277 I C 2.438 178.567 176.117 0.020 0.000 1.102 277 I CA 0.879 62.210 61.300 0.052 0.000 1.385 277 I CB -0.352 37.705 38.000 0.094 0.000 1.064 277 I HN 0.213 nan 8.210 nan 0.000 0.414 278 V N 0.649 120.392 119.914 -0.286 0.000 2.407 278 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 278 V C 1.973 177.986 176.094 -0.135 0.000 1.055 278 V CA 1.872 63.998 62.300 -0.290 0.000 1.049 278 V CB -0.639 30.925 31.823 -0.431 0.000 0.662 278 V HN 0.396 nan 8.190 nan 0.000 0.455 279 D N -1.237 119.122 120.400 -0.068 0.000 2.178 279 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 279 D C 1.691 178.006 176.300 0.026 0.000 0.974 279 D CA 1.187 55.178 54.000 -0.015 0.000 0.841 279 D CB -0.244 40.561 40.800 0.007 0.000 0.953 279 D HN 0.699 nan 8.370 nan 0.000 0.478 280 W N 2.159 123.395 121.300 -0.107 0.000 2.355 280 W HA -0.119 4.541 4.660 -0.000 0.000 0.309 280 W C 2.296 178.733 176.519 -0.137 0.000 1.206 280 W CA 2.243 59.534 57.345 -0.090 0.000 1.284 280 W CB -0.425 28.986 29.460 -0.081 0.000 1.145 280 W HN -0.062 nan 8.180 nan 0.000 0.502 281 A N 1.125 123.632 122.820 -0.522 0.000 1.902 281 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 281 A C 2.043 179.174 177.584 -0.754 0.000 1.181 281 A CA 1.898 53.253 52.037 -1.137 0.000 0.623 281 A CB -0.875 17.396 19.000 -1.216 0.000 0.818 281 A HN 0.426 nan 8.150 nan 0.000 0.443 282 R N -0.730 119.587 120.500 -0.305 0.000 2.159 282 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 282 R C 2.078 178.375 176.300 -0.004 0.000 1.131 282 R CA 1.519 57.636 56.100 0.028 0.000 0.982 282 R CB -0.235 30.084 30.300 0.031 0.000 0.868 282 R HN 0.507 nan 8.270 nan 0.000 0.453 283 R N -0.627 119.798 120.500 -0.125 0.000 2.276 283 R HA 0.123 4.463 4.340 -0.000 0.000 0.196 283 R C 0.610 176.843 176.300 -0.112 0.000 0.961 283 R CA -0.140 55.907 56.100 -0.088 0.000 1.024 283 R CB 0.159 30.413 30.300 -0.077 0.000 0.940 283 R HN 0.076 nan 8.270 nan 0.000 0.480 284 C N 2.264 121.426 119.300 -0.229 0.000 2.689 284 C HA 0.148 4.608 4.460 -0.000 0.000 0.409 284 C C 1.022 176.053 174.990 0.067 0.000 1.293 284 C CA -0.698 58.236 59.018 -0.140 0.000 2.136 284 C CB 0.155 27.755 27.740 -0.234 0.000 2.719 284 C HN 0.368 nan 8.230 nan 0.000 0.644 285 M N 2.721 122.370 119.600 0.081 0.000 2.252 285 M HA 0.058 4.537 4.480 -0.000 0.000 0.329 285 M C 1.295 177.728 176.300 0.222 0.000 1.101 285 M CA 0.867 56.224 55.300 0.096 0.000 1.117 285 M CB -0.409 32.197 32.600 0.009 0.000 1.563 285 M HN 0.825 nan 8.290 nan 0.000 0.445 286 V N 0.810 120.811 119.914 0.145 0.000 0.550 286 V HA -0.435 3.685 4.120 -0.000 0.000 0.092 286 V C 1.346 177.598 176.094 0.264 0.000 2.065 286 V CA 2.435 64.822 62.300 0.145 0.000 3.496 286 V CB -2.077 29.754 31.823 0.014 0.000 0.788 286 V HN 0.849 nan 8.190 nan 0.000 0.820 287 F N 2.848 122.977 119.950 0.298 0.000 2.120 287 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 287 F C 2.532 178.357 175.800 0.042 0.000 1.095 287 F CA 2.772 60.882 58.000 0.183 0.000 1.249 287 F CB -0.184 38.826 39.000 0.015 0.000 0.995 287 F HN 0.537 nan 8.300 nan 0.000 0.480 288 K N -0.488 120.041 120.400 0.214 0.000 2.362 288 K HA -0.133 4.187 4.320 -0.000 0.000 0.200 288 K C 1.038 177.644 176.600 0.009 0.000 1.046 288 K CA 1.475 57.819 56.287 0.095 0.000 0.952 288 K CB -0.358 32.189 32.500 0.078 0.000 0.753 288 K HN 0.267 nan 8.250 nan 0.000 0.466 289 E N 1.016 121.218 120.200 0.003 0.000 2.474 289 E HA 0.140 4.489 4.350 -0.000 0.000 0.194 289 E C 0.520 177.081 176.600 -0.065 0.000 1.041 289 E CA 0.086 56.472 56.400 -0.024 0.000 0.874 289 E CB 0.115 29.810 29.700 -0.008 0.000 0.914 289 E HN 0.347 nan 8.360 nan 0.000 0.498 290 L N 1.906 123.052 121.223 -0.128 0.000 2.399 290 L HA 0.133 4.473 4.340 -0.000 0.000 0.266 290 L C 0.970 177.733 176.870 -0.177 0.000 1.114 290 L CA -0.571 54.166 54.840 -0.172 0.000 0.804 290 L CB 0.669 42.552 42.059 -0.293 0.000 1.146 290 L HN -0.188 nan 8.230 nan 0.000 0.451 291 E N 0.988 121.109 120.200 -0.132 0.000 2.409 291 E HA 0.011 4.361 4.350 -0.000 0.000 0.257 291 E C 1.077 177.596 176.600 -0.135 0.000 1.150 291 E CA -0.164 56.172 56.400 -0.106 0.000 0.942 291 E CB 1.071 30.729 29.700 -0.070 0.000 0.979 291 E HN 0.325 nan 8.360 nan 0.000 0.447 292 V N 1.599 121.454 119.914 -0.098 0.000 2.469 292 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 292 V C 2.092 178.141 176.094 -0.076 0.000 1.064 292 V CA 2.382 64.629 62.300 -0.088 0.000 1.066 292 V CB -0.782 31.013 31.823 -0.047 0.000 0.667 292 V HN 0.759 nan 8.190 nan 0.000 0.461 293 A N -0.213 122.573 122.820 -0.057 0.000 1.902 293 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 293 A C 2.020 179.577 177.584 -0.046 0.000 1.181 293 A CA 1.999 54.015 52.037 -0.036 0.000 0.623 293 A CB -0.567 18.421 19.000 -0.019 0.000 0.818 293 A HN 0.515 nan 8.150 nan 0.000 0.443 294 D N -0.500 119.854 120.400 -0.077 0.000 2.144 294 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 294 D C 2.237 178.438 176.300 -0.166 0.000 0.978 294 D CA 1.264 55.210 54.000 -0.090 0.000 0.833 294 D CB -0.366 40.374 40.800 -0.099 0.000 0.961 294 D HN 0.600 nan 8.370 nan 0.000 0.470 295 Q N -0.360 119.264 119.800 -0.293 0.000 2.084 295 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 295 Q C 2.312 178.311 176.000 -0.002 0.000 0.978 295 Q CA 1.012 56.567 55.803 -0.413 0.000 0.844 295 Q CB -0.071 28.365 28.738 -0.503 0.000 0.898 295 Q HN 0.350 nan 8.270 nan 0.000 0.426 296 M N -0.303 119.297 119.600 0.000 0.000 2.117 296 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 296 M C 2.187 178.522 176.300 0.059 0.000 1.065 296 M CA 1.380 56.712 55.300 0.054 0.000 1.114 296 M CB -0.454 32.159 32.600 0.021 0.000 1.361 296 M HN 0.179 nan 8.290 nan 0.000 0.408 297 T N 1.508 116.078 114.554 0.027 0.000 2.746 297 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 297 T C 1.879 176.606 174.700 0.044 0.000 1.039 297 T CA 1.132 63.248 62.100 0.028 0.000 1.142 297 T CB -0.347 68.538 68.868 0.028 0.000 0.866 297 T HN 0.291 nan 8.240 nan 0.000 0.444 298 L N 0.252 121.503 121.223 0.048 0.000 2.017 298 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 298 L C 2.458 179.389 176.870 0.102 0.000 1.073 298 L CA 1.207 56.073 54.840 0.044 0.000 0.745 298 L CB -0.509 41.556 42.059 0.011 0.000 0.894 298 L HN 0.251 nan 8.230 nan 0.000 0.432 299 L N -0.996 120.339 121.223 0.186 0.000 2.141 299 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 299 L C 2.597 179.647 176.870 0.299 0.000 1.094 299 L CA 1.006 56.004 54.840 0.263 0.000 0.763 299 L CB -0.365 41.886 42.059 0.320 0.000 0.908 299 L HN 0.321 nan 8.230 nan 0.000 0.437 300 Q N -0.459 119.462 119.800 0.201 0.000 2.226 300 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 300 Q C 1.586 177.742 176.000 0.260 0.000 0.975 300 Q CA 1.530 57.452 55.803 0.198 0.000 0.866 300 Q CB -0.141 28.639 28.738 0.069 0.000 0.915 300 Q HN 0.434 nan 8.270 nan 0.000 0.440 301 N N -0.672 118.111 118.700 0.139 0.000 2.373 301 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 301 N C 0.910 176.426 175.510 0.010 0.000 1.082 301 N CA 0.810 53.889 53.050 0.048 0.000 0.885 301 N CB 0.454 38.935 38.487 -0.008 0.000 0.977 301 N HN 0.122 nan 8.380 nan 0.000 0.462 302 S N -1.282 114.457 115.700 0.064 0.000 2.687 302 S HA 0.066 4.536 4.470 -0.000 0.000 0.247 302 S C 1.656 176.243 174.600 -0.021 0.000 1.050 302 S CA -0.681 57.514 58.200 -0.009 0.000 1.063 302 S CB -0.913 62.303 63.200 0.027 0.000 1.039 302 S HN 0.457 nan 8.310 nan 0.000 0.580 303 W N 3.524 124.798 121.300 -0.043 0.000 2.321 303 W HA -0.151 4.508 4.660 -0.000 0.000 0.306 303 W C 1.817 178.228 176.519 -0.180 0.000 1.217 303 W CA 1.680 58.926 57.345 -0.165 0.000 1.257 303 W CB -1.733 27.345 29.460 -0.636 0.000 1.145 303 W HN 0.521 nan 8.180 nan 0.000 0.509 304 S N 1.173 116.151 115.700 -1.204 0.000 2.387 304 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 304 S C 1.543 175.878 174.600 -0.442 0.000 1.026 304 S CA 1.429 59.007 58.200 -1.036 0.000 0.972 304 S CB -0.601 61.701 63.200 -1.497 0.000 0.814 304 S HN 0.233 nan 8.310 nan 0.000 0.477 305 E N 1.767 121.754 120.200 -0.354 0.000 2.106 305 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 305 E C 1.990 178.543 176.600 -0.078 0.000 0.984 305 E CA 0.986 57.284 56.400 -0.171 0.000 0.806 305 E CB -0.515 29.105 29.700 -0.134 0.000 0.750 305 E HN 0.502 nan 8.360 nan 0.000 0.458 306 L N -0.014 121.184 121.223 -0.042 0.000 2.056 306 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 306 L C 2.235 179.139 176.870 0.057 0.000 1.078 306 L CA 0.834 55.687 54.840 0.022 0.000 0.749 306 L CB -0.327 41.797 42.059 0.108 0.000 0.901 306 L HN 0.160 nan 8.230 nan 0.000 0.433 307 L N -1.132 120.129 121.223 0.064 0.000 2.046 307 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 307 L C 2.483 179.395 176.870 0.070 0.000 1.077 307 L CA 0.834 55.727 54.840 0.089 0.000 0.747 307 L CB -0.412 41.694 42.059 0.079 0.000 0.896 307 L HN 0.041 nan 8.230 nan 0.000 0.432 308 V N -0.283 119.641 119.914 0.016 0.000 2.307 308 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 308 V C 2.339 178.498 176.094 0.109 0.000 1.045 308 V CA 1.617 63.947 62.300 0.049 0.000 1.024 308 V CB -0.336 31.477 31.823 -0.016 0.000 0.651 308 V HN 0.316 nan 8.190 nan 0.000 0.449 309 L N 0.726 122.002 121.223 0.087 0.000 2.046 309 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 309 L C 2.095 179.104 176.870 0.231 0.000 1.077 309 L CA 2.576 57.502 54.840 0.144 0.000 0.747 309 L CB -0.759 41.367 42.059 0.111 0.000 0.896 309 L HN 0.490 nan 8.230 nan 0.000 0.432 310 D N -1.907 118.619 120.400 0.209 0.000 2.123 310 D HA -0.318 4.322 4.640 -0.000 0.000 0.196 310 D C 2.197 178.584 176.300 0.145 0.000 0.992 310 D CA 1.602 55.733 54.000 0.218 0.000 0.833 310 D CB -0.059 40.836 40.800 0.158 0.000 0.954 310 D HN 0.641 nan 8.370 nan 0.000 0.455 311 H N -0.333 118.765 119.070 0.047 0.000 2.326 311 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 311 H C 1.957 177.282 175.328 -0.004 0.000 1.081 311 H CA 1.597 57.648 56.048 0.004 0.000 1.334 311 H CB -0.197 29.563 29.762 -0.003 0.000 1.385 311 H HN 0.132 nan 8.280 nan 0.000 0.504 312 I N 0.125 120.655 120.570 -0.066 0.000 2.179 312 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 312 I C 2.152 178.201 176.117 -0.113 0.000 1.088 312 I CA 1.572 62.806 61.300 -0.110 0.000 1.357 312 I CB -1.346 36.677 38.000 0.038 0.000 1.051 312 I HN 0.389 nan 8.210 nan 0.000 0.409 313 Y N 1.719 121.897 120.300 -0.202 0.000 2.242 313 Y HA -0.257 4.293 4.550 -0.000 0.000 0.291 313 Y C 2.965 178.667 175.900 -0.330 0.000 1.137 313 Y CA 1.842 59.729 58.100 -0.354 0.000 1.181 313 Y CB -0.178 37.788 38.460 -0.824 0.000 0.989 313 Y HN 0.028 nan 8.280 nan 0.000 0.527 314 R N -0.050 120.266 120.500 -0.307 0.000 2.091 314 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 314 R C 2.042 178.159 176.300 -0.305 0.000 1.136 314 R CA 1.942 57.853 56.100 -0.315 0.000 0.959 314 R CB -0.107 30.071 30.300 -0.204 0.000 0.856 314 R HN 0.345 nan 8.270 nan 0.000 0.437 315 Q N -0.032 119.585 119.800 -0.305 0.000 2.119 315 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 315 Q C 2.251 178.164 176.000 -0.144 0.000 0.972 315 Q CA 1.190 56.888 55.803 -0.177 0.000 0.847 315 Q CB -0.386 28.218 28.738 -0.223 0.000 0.903 315 Q HN 0.250 nan 8.270 nan 0.000 0.433 316 V N 1.536 121.312 119.914 -0.230 0.000 2.343 316 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 316 V C 2.349 178.296 176.094 -0.245 0.000 1.051 316 V CA 1.660 63.839 62.300 -0.203 0.000 1.036 316 V CB -0.417 31.285 31.823 -0.202 0.000 0.654 316 V HN 0.335 nan 8.190 nan 0.000 0.451 317 Q N -1.234 118.331 119.800 -0.393 0.000 2.123 317 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 317 Q C 2.086 178.019 176.000 -0.111 0.000 0.966 317 Q CA 1.621 57.241 55.803 -0.305 0.000 0.845 317 Q CB -0.516 27.961 28.738 -0.436 0.000 0.907 317 Q HN 0.780 nan 8.270 nan 0.000 0.439 318 Y N 0.963 121.122 120.300 -0.235 0.000 2.200 318 Y HA -0.019 4.531 4.550 -0.000 0.000 0.290 318 Y C 1.253 177.059 175.900 -0.158 0.000 1.137 318 Y CA 1.579 59.577 58.100 -0.170 0.000 1.163 318 Y CB -0.386 37.977 38.460 -0.162 0.000 0.988 318 Y HN 0.298 nan 8.280 nan 0.000 0.518 319 G N 1.514 110.191 108.800 -0.204 0.000 2.246 319 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 319 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 319 G C -0.199 174.438 174.900 -0.438 0.000 1.055 319 G CA 0.459 45.359 45.100 -0.334 0.000 0.851 319 G HN 0.427 nan 8.290 nan 0.000 0.500 320 K N -0.625 119.459 120.400 -0.528 0.000 2.426 320 K HA 0.353 4.673 4.320 -0.000 0.000 0.254 320 K C 0.558 177.025 176.600 -0.222 0.000 0.936 320 K CA -0.771 55.236 56.287 -0.466 0.000 0.801 320 K CB 2.041 34.077 32.500 -0.774 0.000 1.139 320 K HN 0.199 nan 8.250 nan 0.000 0.424 321 E N 0.958 121.068 120.200 -0.151 0.000 2.442 321 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 321 E C -0.076 176.505 176.600 -0.032 0.000 1.030 321 E CA 0.661 57.015 56.400 -0.077 0.000 0.869 321 E CB 0.381 30.040 29.700 -0.069 0.000 0.857 321 E HN 0.448 nan 8.360 nan 0.000 0.505 322 D N 0.107 120.486 120.400 -0.035 0.000 2.369 322 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 322 D C 0.205 176.529 176.300 0.040 0.000 1.077 322 D CA 0.282 54.283 54.000 0.002 0.000 0.842 322 D CB 0.666 41.460 40.800 -0.010 0.000 0.947 322 D HN 0.010 nan 8.370 nan 0.000 0.509 323 S N -0.026 115.721 115.700 0.079 0.000 2.638 323 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 323 S C -0.559 174.198 174.600 0.260 0.000 1.157 323 S CA -1.084 57.211 58.200 0.158 0.000 0.826 323 S CB 1.871 65.191 63.200 0.199 0.000 1.139 323 S HN 0.130 nan 8.310 nan 0.000 0.474 324 I N -0.948 119.729 120.570 0.177 0.000 2.646 324 I HA 0.794 4.964 4.170 -0.000 0.000 0.299 324 I C -1.304 174.718 176.117 -0.159 0.000 1.036 324 I CA -1.273 60.077 61.300 0.084 0.000 1.074 324 I CB 1.596 39.660 38.000 0.107 0.000 1.258 324 I HN 0.600 nan 8.210 nan 0.000 0.430 325 L N 6.185 127.105 121.223 -0.505 0.000 2.275 325 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 325 L C -0.762 175.945 176.870 -0.273 0.000 1.046 325 L CA -0.201 54.245 54.840 -0.658 0.000 0.805 325 L CB 1.170 42.505 42.059 -1.207 0.000 1.193 325 L HN 0.618 nan 8.230 nan 0.000 0.426 326 L N 4.911 126.033 121.223 -0.168 0.000 2.416 326 L HA 0.332 4.672 4.340 -0.000 0.000 0.262 326 L C 1.298 178.123 176.870 -0.075 0.000 1.093 326 L CA -0.679 54.119 54.840 -0.069 0.000 0.801 326 L CB 1.393 43.427 42.059 -0.042 0.000 1.191 326 L HN 0.493 nan 8.230 nan 0.000 0.459 327 V N 0.937 120.833 119.914 -0.030 0.000 2.688 327 V HA -0.227 3.892 4.120 -0.000 0.000 0.256 327 V C 2.218 178.295 176.094 -0.027 0.000 1.084 327 V CA 2.472 64.758 62.300 -0.024 0.000 1.103 327 V CB -0.395 31.432 31.823 0.008 0.000 0.688 327 V HN 1.083 nan 8.190 nan 0.000 0.480 328 T N -3.187 111.350 114.554 -0.028 0.000 3.118 328 T HA 0.261 4.611 4.350 -0.000 0.000 0.260 328 T C 1.598 176.278 174.700 -0.033 0.000 1.139 328 T CA 0.977 63.063 62.100 -0.024 0.000 1.085 328 T CB 0.367 69.224 68.868 -0.019 0.000 0.934 328 T HN 1.170 nan 8.240 nan 0.000 0.518 329 G N 0.735 109.501 108.800 -0.057 0.000 2.213 329 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 329 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 329 G C -0.049 174.809 174.900 -0.069 0.000 0.991 329 G CA 0.091 45.152 45.100 -0.065 0.000 0.629 329 G HN 0.865 nan 8.290 nan 0.000 0.517 330 Q N 1.154 120.919 119.800 -0.058 0.000 2.337 330 Q HA 0.405 4.745 4.340 -0.000 0.000 0.270 330 Q C -0.264 175.692 176.000 -0.073 0.000 1.002 330 Q CA 0.338 56.114 55.803 -0.046 0.000 0.888 330 Q CB 0.248 28.969 28.738 -0.028 0.000 1.222 330 Q HN 0.562 nan 8.270 nan 0.000 0.400 331 E N 2.517 122.693 120.200 -0.040 0.000 2.166 331 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 331 E C -1.356 175.250 176.600 0.010 0.000 0.941 331 E CA -0.711 55.674 56.400 -0.025 0.000 0.784 331 E CB 2.025 31.759 29.700 0.058 0.000 1.115 331 E HN 0.347 nan 8.360 nan 0.000 0.399 332 V N 3.545 123.470 119.914 0.019 0.000 2.407 332 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 332 V C -0.074 176.052 176.094 0.053 0.000 1.018 332 V CA -0.811 61.507 62.300 0.031 0.000 0.842 332 V CB 1.332 33.168 31.823 0.023 0.000 0.996 332 V HN 0.651 nan 8.190 nan 0.000 0.426 333 E N 3.607 123.835 120.200 0.047 0.000 2.392 333 E HA 0.159 4.509 4.350 -0.000 0.000 0.264 333 E C 0.708 177.335 176.600 0.046 0.000 1.024 333 E CA -0.262 56.167 56.400 0.049 0.000 0.903 333 E CB 1.282 31.002 29.700 0.033 0.000 0.963 333 E HN 0.538 nan 8.360 nan 0.000 0.432 334 L N 2.130 123.386 121.223 0.055 0.000 2.191 334 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 334 L C 2.505 179.406 176.870 0.051 0.000 1.103 334 L CA 1.201 56.081 54.840 0.067 0.000 0.769 334 L CB -0.436 41.670 42.059 0.078 0.000 0.908 334 L HN 0.571 nan 8.230 nan 0.000 0.438 335 S N -1.214 114.506 115.700 0.032 0.000 2.399 335 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 335 S C 2.065 176.657 174.600 -0.013 0.000 1.022 335 S CA 1.485 59.692 58.200 0.013 0.000 0.983 335 S CB -0.880 62.327 63.200 0.011 0.000 0.803 335 S HN 0.594 nan 8.310 nan 0.000 0.480 336 T N 0.035 114.586 114.554 -0.006 0.000 2.904 336 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 336 T C 1.763 176.437 174.700 -0.043 0.000 1.059 336 T CA 1.022 63.112 62.100 -0.017 0.000 1.137 336 T CB -0.888 67.981 68.868 0.001 0.000 0.879 336 T HN 0.235 nan 8.240 nan 0.000 0.467 337 V N 2.255 122.145 119.914 -0.039 0.000 2.343 337 V HA -0.032 4.088 4.120 -0.000 0.000 0.247 337 V C 3.305 179.231 176.094 -0.281 0.000 1.051 337 V CA 1.576 63.831 62.300 -0.076 0.000 1.036 337 V CB -1.473 30.363 31.823 0.021 0.000 0.654 337 V HN 0.694 nan 8.190 nan 0.000 0.451 338 A N -0.314 122.303 122.820 -0.338 0.000 1.972 338 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 338 A C 2.367 179.778 177.584 -0.288 0.000 1.169 338 A CA 2.026 53.730 52.037 -0.555 0.000 0.635 338 A CB -0.534 18.336 19.000 -0.217 0.000 0.810 338 A HN 0.359 nan 8.150 nan 0.000 0.446 339 V N -0.502 119.319 119.914 -0.154 0.000 2.407 339 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 339 V C 2.483 178.530 176.094 -0.078 0.000 1.041 339 V CA 2.130 64.376 62.300 -0.089 0.000 1.040 339 V CB -0.635 31.158 31.823 -0.049 0.000 0.671 339 V HN 0.657 nan 8.190 nan 0.000 0.455 340 Q N -0.367 119.387 119.800 -0.076 0.000 2.373 340 Q HA 0.319 4.659 4.340 -0.000 0.000 0.210 340 Q C 1.012 176.995 176.000 -0.030 0.000 0.913 340 Q CA 0.539 56.319 55.803 -0.037 0.000 0.911 340 Q CB 0.245 28.978 28.738 -0.009 0.000 1.040 340 Q HN 0.594 nan 8.270 nan 0.000 0.521 341 A N 0.973 123.755 122.820 -0.063 0.000 2.340 341 A HA 0.566 4.886 4.320 -0.000 0.000 0.268 341 A C 0.501 178.083 177.584 -0.003 0.000 1.100 341 A CA 0.049 52.077 52.037 -0.015 0.000 0.803 341 A CB 0.393 19.382 19.000 -0.019 0.000 1.043 341 A HN 0.236 nan 8.150 nan 0.000 0.488 342 G N -0.268 108.567 108.800 0.059 0.000 2.621 342 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 342 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 342 G C 1.265 176.216 174.900 0.086 0.000 1.236 342 G CA 0.408 45.546 45.100 0.064 0.000 0.958 342 G HN 1.411 nan 8.290 nan 0.000 0.512 343 S N -0.677 115.066 115.700 0.072 0.000 2.368 343 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 343 S C 2.323 176.965 174.600 0.069 0.000 1.030 343 S CA 1.277 59.524 58.200 0.079 0.000 0.999 343 S CB -0.492 62.733 63.200 0.041 0.000 0.844 343 S HN 0.401 nan 8.310 nan 0.000 0.459 344 L N 0.221 121.483 121.223 0.065 0.000 1.994 344 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 344 L C 2.739 179.627 176.870 0.029 0.000 1.071 344 L CA 1.455 56.339 54.840 0.074 0.000 0.745 344 L CB -0.637 41.517 42.059 0.159 0.000 0.892 344 L HN 0.332 nan 8.230 nan 0.000 0.431 345 L N -0.958 120.269 121.223 0.007 0.000 2.056 345 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 345 L C 2.568 179.425 176.870 -0.022 0.000 1.078 345 L CA 1.737 56.471 54.840 -0.176 0.000 0.749 345 L CB -0.738 41.170 42.059 -0.251 0.000 0.901 345 L HN 0.249 nan 8.230 nan 0.000 0.433 346 H N -1.721 117.315 119.070 -0.057 0.000 2.321 346 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 346 H C 2.341 177.647 175.328 -0.036 0.000 1.087 346 H CA 1.301 57.327 56.048 -0.037 0.000 1.319 346 H CB 0.234 29.988 29.762 -0.014 0.000 1.379 346 H HN 0.506 nan 8.280 nan 0.000 0.501 347 S N 0.122 115.798 115.700 -0.040 0.000 2.370 347 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 347 S C 2.192 176.742 174.600 -0.084 0.000 1.033 347 S CA 1.286 59.420 58.200 -0.110 0.000 1.011 347 S CB -0.430 62.737 63.200 -0.055 0.000 0.852 347 S HN 0.395 nan 8.310 nan 0.000 0.457 348 L N 1.697 122.881 121.223 -0.065 0.000 2.027 348 L HA 0.049 4.389 4.340 -0.000 0.000 0.206 348 L C 2.355 179.190 176.870 -0.059 0.000 1.074 348 L CA 1.684 56.482 54.840 -0.070 0.000 0.745 348 L CB -0.932 41.063 42.059 -0.107 0.000 0.898 348 L HN 0.237 nan 8.230 nan 0.000 0.433 349 V N -0.259 119.624 119.914 -0.051 0.000 2.343 349 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 349 V C 2.576 178.675 176.094 0.009 0.000 1.051 349 V CA 2.057 64.355 62.300 -0.004 0.000 1.036 349 V CB -0.567 31.276 31.823 0.034 0.000 0.654 349 V HN 0.443 nan 8.190 nan 0.000 0.451 350 L N -0.546 120.651 121.223 -0.044 0.000 2.093 350 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 350 L C 2.708 179.553 176.870 -0.041 0.000 1.085 350 L CA 1.590 56.393 54.840 -0.062 0.000 0.755 350 L CB -0.569 41.391 42.059 -0.165 0.000 0.904 350 L HN 0.256 nan 8.230 nan 0.000 0.435 351 R N 0.473 120.947 120.500 -0.044 0.000 2.075 351 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 351 R C 2.338 178.635 176.300 -0.004 0.000 1.126 351 R CA 1.353 57.437 56.100 -0.028 0.000 0.963 351 R CB -0.186 30.095 30.300 -0.032 0.000 0.858 351 R HN 0.316 nan 8.270 nan 0.000 0.435 352 A N 0.707 123.535 122.820 0.014 0.000 1.933 352 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 352 A C 2.004 179.613 177.584 0.041 0.000 1.175 352 A CA 1.121 53.188 52.037 0.050 0.000 0.628 352 A CB -0.356 18.716 19.000 0.121 0.000 0.814 352 A HN 0.357 nan 8.150 nan 0.000 0.444 353 Q N -0.057 119.763 119.800 0.034 0.000 2.226 353 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 353 Q C 1.754 177.755 176.000 0.003 0.000 0.975 353 Q CA 1.542 57.355 55.803 0.016 0.000 0.866 353 Q CB -0.349 28.399 28.738 0.017 0.000 0.915 353 Q HN 0.815 nan 8.270 nan 0.000 0.440 354 E N 0.273 120.473 120.200 0.000 0.000 2.106 354 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 354 E C 1.960 178.563 176.600 0.005 0.000 0.984 354 E CA 0.522 56.921 56.400 -0.001 0.000 0.806 354 E CB -0.069 29.627 29.700 -0.008 0.000 0.750 354 E HN 0.115 nan 8.360 nan 0.000 0.458 355 L N 0.788 122.016 121.223 0.007 0.000 2.093 355 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 355 L C 2.166 179.046 176.870 0.015 0.000 1.085 355 L CA 1.228 56.074 54.840 0.011 0.000 0.755 355 L CB -0.246 41.821 42.059 0.014 0.000 0.904 355 L HN -0.083 nan 8.230 nan 0.000 0.435 356 V N -0.354 119.564 119.914 0.007 0.000 2.287 356 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 356 V C 2.540 178.651 176.094 0.028 0.000 1.053 356 V CA 1.893 64.192 62.300 -0.002 0.000 1.027 356 V CB -0.759 31.042 31.823 -0.035 0.000 0.646 356 V HN 0.511 nan 8.190 nan 0.000 0.447 357 L N 0.009 121.246 121.223 0.024 0.000 2.042 357 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 357 L C 2.570 179.481 176.870 0.068 0.000 1.076 357 L CA 2.453 57.324 54.840 0.051 0.000 0.749 357 L CB -0.798 41.277 42.059 0.026 0.000 0.893 357 L HN 0.475 nan 8.230 nan 0.000 0.432 358 Q N -0.880 118.942 119.800 0.036 0.000 2.084 358 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 358 Q C 2.223 178.235 176.000 0.020 0.000 0.978 358 Q CA 1.986 57.802 55.803 0.022 0.000 0.844 358 Q CB -0.207 28.537 28.738 0.010 0.000 0.898 358 Q HN 0.612 nan 8.270 nan 0.000 0.426 359 L N -0.333 120.910 121.223 0.034 0.000 2.156 359 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 359 L C 2.539 179.432 176.870 0.039 0.000 1.095 359 L CA 1.226 56.086 54.840 0.033 0.000 0.770 359 L CB -0.478 41.614 42.059 0.054 0.000 0.914 359 L HN 0.401 nan 8.230 nan 0.000 0.439 360 H N 0.336 119.395 119.070 -0.018 0.000 2.353 360 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 360 H C 2.107 177.428 175.328 -0.011 0.000 1.090 360 H CA 1.506 57.541 56.048 -0.022 0.000 1.327 360 H CB 0.114 29.855 29.762 -0.035 0.000 1.383 360 H HN 0.250 nan 8.280 nan 0.000 0.508 361 A N 0.289 123.031 122.820 -0.130 0.000 1.969 361 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 361 A C 2.138 179.641 177.584 -0.135 0.000 1.169 361 A CA 1.359 53.303 52.037 -0.155 0.000 0.635 361 A CB -0.600 18.378 19.000 -0.036 0.000 0.810 361 A HN 0.446 nan 8.150 nan 0.000 0.445 362 L N -0.464 120.700 121.223 -0.098 0.000 2.554 362 L HA 0.072 4.412 4.340 -0.000 0.000 0.226 362 L C 0.562 177.347 176.870 -0.141 0.000 1.137 362 L CA 1.207 55.992 54.840 -0.092 0.000 0.863 362 L CB -0.987 41.033 42.059 -0.065 0.000 0.985 362 L HN 0.622 nan 8.230 nan 0.000 0.451 363 Q N -0.638 119.073 119.800 -0.148 0.000 2.470 363 Q HA -0.234 4.106 4.340 -0.000 0.000 0.294 363 Q C 0.019 175.946 176.000 -0.122 0.000 1.356 363 Q CA 0.392 56.122 55.803 -0.121 0.000 0.805 363 Q CB -2.338 26.367 28.738 -0.055 0.000 1.157 363 Q HN 0.301 nan 8.270 nan 0.000 0.431 364 L N 1.974 123.170 121.223 -0.046 0.000 2.540 364 L HA 0.122 4.462 4.340 -0.000 0.000 0.276 364 L C 0.438 177.388 176.870 0.133 0.000 1.212 364 L CA 0.916 55.773 54.840 0.030 0.000 0.893 364 L CB 0.490 42.612 42.059 0.105 0.000 1.138 364 L HN 0.282 nan 8.230 nan 0.000 0.491 365 D N 2.948 123.443 120.400 0.158 0.000 2.525 365 D HA 0.279 4.919 4.640 -0.000 0.000 0.249 365 D C 0.729 177.153 176.300 0.207 0.000 1.072 365 D CA -0.616 53.526 54.000 0.236 0.000 1.067 365 D CB 0.681 41.665 40.800 0.307 0.000 1.282 365 D HN 0.470 nan 8.370 nan 0.000 0.587 366 R N -0.941 119.680 120.500 0.202 0.000 2.092 366 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 366 R C 1.708 178.016 176.300 0.014 0.000 1.119 366 R CA 1.419 57.599 56.100 0.134 0.000 0.970 366 R CB -0.025 30.378 30.300 0.171 0.000 0.864 366 R HN 0.413 nan 8.270 nan 0.000 0.440 367 Q N 0.505 120.261 119.800 -0.073 0.000 2.061 367 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 367 Q C 1.792 177.610 176.000 -0.305 0.000 0.984 367 Q CA 2.139 57.752 55.803 -0.317 0.000 0.846 367 Q CB -0.008 28.267 28.738 -0.772 0.000 0.902 367 Q HN 0.442 nan 8.270 nan 0.000 0.421 368 E N -0.551 119.546 120.200 -0.172 0.000 2.072 368 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 368 E C 1.636 178.207 176.600 -0.049 0.000 0.985 368 E CA 0.919 57.283 56.400 -0.060 0.000 0.801 368 E CB -0.251 29.484 29.700 0.058 0.000 0.750 368 E HN 0.290 nan 8.360 nan 0.000 0.452 369 F N 1.765 121.565 119.950 -0.250 0.000 2.095 369 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 369 F C 2.196 177.817 175.800 -0.298 0.000 1.104 369 F CA 1.676 59.437 58.000 -0.399 0.000 1.232 369 F CB -0.595 37.821 39.000 -0.974 0.000 0.987 369 F HN -0.053 nan 8.300 nan 0.000 0.475 370 V N -1.479 118.153 119.914 -0.470 0.000 2.515 370 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 370 V C 2.487 178.442 176.094 -0.232 0.000 1.058 370 V CA 1.727 63.730 62.300 -0.495 0.000 1.064 370 V CB -1.810 29.875 31.823 -0.231 0.000 0.675 370 V HN 0.612 nan 8.190 nan 0.000 0.461 371 C N 0.004 119.212 119.300 -0.153 0.000 2.440 371 C HA 0.035 4.495 4.460 -0.000 0.000 0.278 371 C C 2.608 177.625 174.990 0.045 0.000 1.295 371 C CA 1.177 60.178 59.018 -0.027 0.000 1.738 371 C CB -1.280 26.434 27.740 -0.042 0.000 1.987 371 C HN 0.658 nan 8.230 nan 0.000 0.492 372 L N 0.435 121.626 121.223 -0.052 0.000 2.083 372 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 372 L C 2.739 179.576 176.870 -0.054 0.000 1.083 372 L CA 1.559 56.380 54.840 -0.032 0.000 0.752 372 L CB -0.610 41.421 42.059 -0.047 0.000 0.899 372 L HN 0.345 nan 8.230 nan 0.000 0.433 373 K N -0.502 119.764 120.400 -0.223 0.000 2.032 373 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 373 K C 2.100 178.808 176.600 0.179 0.000 1.048 373 K CA 1.717 57.871 56.287 -0.222 0.000 0.927 373 K CB -0.305 31.787 32.500 -0.680 0.000 0.712 373 K HN 0.099 nan 8.250 nan 0.000 0.441 374 F N 1.769 121.828 119.950 0.180 0.000 2.134 374 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 374 F C 1.878 177.856 175.800 0.297 0.000 1.097 374 F CA 1.163 59.370 58.000 0.344 0.000 1.264 374 F CB -0.124 39.029 39.000 0.255 0.000 1.001 374 F HN -0.086 nan 8.300 nan 0.000 0.479 375 L N -0.114 121.316 121.223 0.345 0.000 2.012 375 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 375 L C 2.436 179.382 176.870 0.125 0.000 1.073 375 L CA 1.566 56.541 54.840 0.224 0.000 0.748 375 L CB -0.637 41.521 42.059 0.164 0.000 0.891 375 L HN 0.194 nan 8.230 nan 0.000 0.431 376 I N -0.868 119.751 120.570 0.082 0.000 2.142 376 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 376 I C 2.470 178.592 176.117 0.009 0.000 1.078 376 I CA 1.001 62.322 61.300 0.034 0.000 1.343 376 I CB -0.257 37.745 38.000 0.004 0.000 1.046 376 I HN 0.215 nan 8.210 nan 0.000 0.405 377 L N 0.506 121.730 121.223 0.001 0.000 2.051 377 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 377 L C 1.523 178.180 176.870 -0.354 0.000 1.076 377 L CA 2.059 56.803 54.840 -0.159 0.000 0.758 377 L CB -0.590 41.342 42.059 -0.212 0.000 0.890 377 L HN 0.092 nan 8.230 nan 0.000 0.433 378 F N -0.921 118.934 119.950 -0.158 0.000 2.713 378 F HA 0.144 4.671 4.527 -0.000 0.000 0.294 378 F C 2.080 177.863 175.800 -0.028 0.000 1.152 378 F CA 0.368 58.291 58.000 -0.128 0.000 1.385 378 F CB -0.429 38.393 39.000 -0.296 0.000 0.981 378 F HN 0.169 nan 8.300 nan 0.000 0.514 379 S N -0.573 115.178 115.700 0.084 0.000 2.481 379 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 379 S C 0.731 175.390 174.600 0.098 0.000 0.996 379 S CA -0.055 58.197 58.200 0.086 0.000 0.942 379 S CB -0.267 62.960 63.200 0.045 0.000 0.768 379 S HN 0.247 nan 8.310 nan 0.000 0.520 380 L N 3.488 124.771 121.223 0.100 0.000 2.453 380 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 380 L C 0.139 177.132 176.870 0.205 0.000 1.182 380 L CA 0.048 54.976 54.840 0.146 0.000 0.858 380 L CB 0.188 42.324 42.059 0.129 0.000 1.120 380 L HN 0.135 nan 8.230 nan 0.000 0.474 381 D N 2.760 123.323 120.400 0.271 0.000 2.493 381 D HA -0.061 4.579 4.640 -0.000 0.000 0.240 381 D C 1.256 177.655 176.300 0.165 0.000 1.142 381 D CA 0.416 54.532 54.000 0.194 0.000 0.872 381 D CB 1.215 42.116 40.800 0.169 0.000 1.173 381 D HN 0.501 nan 8.370 nan 0.000 0.467 382 V N 2.886 122.856 119.914 0.093 0.000 3.026 382 V HA -0.208 3.912 4.120 -0.000 0.000 0.265 382 V C 2.067 178.170 176.094 0.014 0.000 1.121 382 V CA 1.714 64.075 62.300 0.102 0.000 1.142 382 V CB -0.905 30.996 31.823 0.130 0.000 0.730 382 V HN 0.685 nan 8.190 nan 0.000 0.503 383 K N -0.157 120.143 120.400 -0.166 0.000 2.360 383 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 383 K C 1.458 177.853 176.600 -0.342 0.000 1.046 383 K CA 1.721 57.813 56.287 -0.324 0.000 0.945 383 K CB -0.531 31.679 32.500 -0.484 0.000 0.750 383 K HN 0.493 nan 8.250 nan 0.000 0.464 384 F N 1.617 121.587 119.950 0.033 0.000 2.797 384 F HA 0.323 4.850 4.527 -0.000 0.000 0.302 384 F C 0.597 176.419 175.800 0.037 0.000 1.130 384 F CA -0.132 57.886 58.000 0.030 0.000 1.387 384 F CB 0.093 39.110 39.000 0.027 0.000 1.107 384 F HN -0.127 nan 8.300 nan 0.000 0.577 385 L N -0.754 120.576 121.223 0.179 0.000 2.323 385 L HA 0.388 4.728 4.340 -0.000 0.000 0.265 385 L C 0.971 177.914 176.870 0.123 0.000 1.012 385 L CA -0.836 54.086 54.840 0.137 0.000 0.820 385 L CB 1.341 43.478 42.059 0.130 0.000 1.334 385 L HN -0.221 nan 8.230 nan 0.000 0.427 386 N N 0.301 119.047 118.700 0.077 0.000 2.173 386 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 386 N C 0.476 175.993 175.510 0.012 0.000 1.025 386 N CA 1.057 54.143 53.050 0.060 0.000 0.852 386 N CB -0.028 38.468 38.487 0.014 0.000 0.998 386 N HN 0.470 nan 8.380 nan 0.000 0.427 387 N N 1.308 119.990 118.700 -0.030 0.000 3.034 387 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 387 N C 0.741 176.194 175.510 -0.096 0.000 1.166 387 N CA -0.111 52.865 53.050 -0.123 0.000 1.081 387 N CB -0.117 38.321 38.487 -0.082 0.000 1.378 387 N HN 0.354 nan 8.380 nan 0.000 0.520 388 H N 0.067 119.146 119.070 0.016 0.000 2.290 388 H HA -0.158 4.397 4.556 -0.000 0.000 0.298 388 H C 2.022 177.361 175.328 0.019 0.000 1.087 388 H CA 2.102 58.160 56.048 0.017 0.000 1.291 388 H CB -0.456 29.308 29.762 0.003 0.000 1.369 388 H HN 0.400 nan 8.280 nan 0.000 0.492 389 S N 0.594 116.224 115.700 -0.118 0.000 2.359 389 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 389 S C 2.208 176.798 174.600 -0.017 0.000 1.035 389 S CA 1.261 59.448 58.200 -0.021 0.000 1.018 389 S CB -0.688 62.472 63.200 -0.068 0.000 0.876 389 S HN 0.304 nan 8.310 nan 0.000 0.448 390 L N 1.438 122.636 121.223 -0.043 0.000 2.056 390 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 390 L C 2.594 179.449 176.870 -0.024 0.000 1.078 390 L CA 1.454 56.276 54.840 -0.030 0.000 0.749 390 L CB -0.617 41.425 42.059 -0.028 0.000 0.901 390 L HN 0.297 nan 8.230 nan 0.000 0.433 391 V N -0.933 118.999 119.914 0.030 0.000 2.453 391 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 391 V C 2.523 178.642 176.094 0.042 0.000 1.048 391 V CA 1.517 63.858 62.300 0.067 0.000 1.049 391 V CB -0.528 31.433 31.823 0.230 0.000 0.672 391 V HN 0.379 nan 8.190 nan 0.000 0.457 392 K N 0.816 121.254 120.400 0.063 0.000 2.057 392 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 392 K C 1.734 178.351 176.600 0.030 0.000 1.049 392 K CA 1.725 58.049 56.287 0.061 0.000 0.931 392 K CB -0.484 32.060 32.500 0.074 0.000 0.714 392 K HN 0.407 nan 8.250 nan 0.000 0.440 393 D N -0.066 120.338 120.400 0.007 0.000 2.144 393 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 393 D C 1.695 177.984 176.300 -0.019 0.000 0.984 393 D CA 1.428 55.426 54.000 -0.005 0.000 0.834 393 D CB -0.260 40.532 40.800 -0.014 0.000 0.955 393 D HN 0.344 nan 8.370 nan 0.000 0.465 394 A N 0.727 123.503 122.820 -0.074 0.000 1.898 394 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 394 A C 2.132 179.725 177.584 0.015 0.000 1.181 394 A CA 1.318 53.294 52.037 -0.102 0.000 0.620 394 A CB -0.572 18.110 19.000 -0.530 0.000 0.819 394 A HN 0.199 nan 8.150 nan 0.000 0.442 395 Q N -0.452 119.353 119.800 0.008 0.000 2.061 395 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 395 Q C 2.005 178.068 176.000 0.105 0.000 0.984 395 Q CA 1.865 57.724 55.803 0.093 0.000 0.846 395 Q CB -0.213 28.585 28.738 0.101 0.000 0.902 395 Q HN 0.781 nan 8.270 nan 0.000 0.421 396 E N 0.619 120.860 120.200 0.069 0.000 2.072 396 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 396 E C 1.892 178.525 176.600 0.055 0.000 0.985 396 E CA 0.772 57.208 56.400 0.061 0.000 0.801 396 E CB 0.013 29.735 29.700 0.038 0.000 0.750 396 E HN 0.159 nan 8.360 nan 0.000 0.452 397 K N 0.641 121.067 120.400 0.044 0.000 2.097 397 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 397 K C 2.054 178.678 176.600 0.041 0.000 1.050 397 K CA 1.047 57.346 56.287 0.021 0.000 0.938 397 K CB -0.021 32.471 32.500 -0.013 0.000 0.718 397 K HN 0.079 nan 8.250 nan 0.000 0.442 398 A N 1.394 124.282 122.820 0.113 0.000 1.897 398 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 398 A C 1.816 179.502 177.584 0.170 0.000 1.181 398 A CA 1.324 53.455 52.037 0.158 0.000 0.620 398 A CB -0.507 18.717 19.000 0.373 0.000 0.821 398 A HN 0.337 nan 8.150 nan 0.000 0.443 399 N N 0.436 119.246 118.700 0.184 0.000 2.120 399 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 399 N C 1.960 177.532 175.510 0.103 0.000 1.024 399 N CA 1.447 54.644 53.050 0.245 0.000 0.852 399 N CB -0.359 38.273 38.487 0.241 0.000 1.003 399 N HN 0.463 nan 8.380 nan 0.000 0.424 400 A N 1.136 123.975 122.820 0.033 0.000 1.933 400 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 400 A C 2.390 179.963 177.584 -0.018 0.000 1.175 400 A CA 1.754 53.768 52.037 -0.038 0.000 0.628 400 A CB -0.641 18.346 19.000 -0.021 0.000 0.814 400 A HN 0.325 nan 8.150 nan 0.000 0.444 401 A N -0.560 122.275 122.820 0.025 0.000 1.902 401 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 401 A C 2.132 179.774 177.584 0.096 0.000 1.181 401 A CA 1.705 53.764 52.037 0.037 0.000 0.623 401 A CB -0.600 18.396 19.000 -0.006 0.000 0.818 401 A HN 0.615 nan 8.150 nan 0.000 0.443 402 L N -0.859 120.452 121.223 0.148 0.000 2.056 402 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 402 L C 2.250 179.274 176.870 0.257 0.000 1.078 402 L CA 1.819 56.815 54.840 0.261 0.000 0.749 402 L CB -0.528 41.763 42.059 0.386 0.000 0.901 402 L HN 0.375 nan 8.230 nan 0.000 0.433 403 L N -0.536 120.658 121.223 -0.049 0.000 2.017 403 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 403 L C 2.034 178.852 176.870 -0.087 0.000 1.073 403 L CA 1.938 56.548 54.840 -0.383 0.000 0.745 403 L CB -0.991 40.543 42.059 -0.874 0.000 0.894 403 L HN 0.298 nan 8.230 nan 0.000 0.432 404 D N -1.533 118.848 120.400 -0.030 0.000 2.097 404 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 404 D C 2.026 178.394 176.300 0.113 0.000 0.989 404 D CA 1.735 55.751 54.000 0.027 0.000 0.827 404 D CB -0.413 40.406 40.800 0.032 0.000 0.966 404 D HN 0.494 nan 8.370 nan 0.000 0.456 405 Y N 1.826 122.158 120.300 0.054 0.000 2.145 405 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 405 Y C 2.525 178.540 175.900 0.191 0.000 1.145 405 Y CA 2.569 60.718 58.100 0.082 0.000 1.148 405 Y CB -0.604 37.847 38.460 -0.015 0.000 0.981 405 Y HN 0.055 nan 8.280 nan 0.000 0.507 406 T N -1.255 113.441 114.554 0.238 0.000 2.788 406 T HA -0.212 4.137 4.350 -0.000 0.000 0.268 406 T C 1.986 176.777 174.700 0.152 0.000 1.044 406 T CA 1.703 63.943 62.100 0.233 0.000 1.139 406 T CB -0.934 68.096 68.868 0.271 0.000 0.867 406 T HN 0.415 nan 8.240 nan 0.000 0.454 407 L N 1.795 123.069 121.223 0.085 0.000 2.093 407 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 407 L C 3.212 180.072 176.870 -0.016 0.000 1.085 407 L CA 1.581 56.438 54.840 0.029 0.000 0.755 407 L CB -0.601 41.456 42.059 -0.003 0.000 0.904 407 L HN 0.517 nan 8.230 nan 0.000 0.435 408 S N -2.084 113.608 115.700 -0.014 0.000 2.446 408 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 408 S C 1.668 176.126 174.600 -0.236 0.000 1.016 408 S CA 0.499 58.648 58.200 -0.086 0.000 0.943 408 S CB -0.312 62.875 63.200 -0.022 0.000 0.786 408 S HN 0.440 nan 8.310 nan 0.000 0.508 409 H N -0.613 118.233 119.070 -0.372 0.000 2.582 409 H HA 0.357 4.913 4.556 -0.000 0.000 0.269 409 H C -0.402 174.486 175.328 -0.733 0.000 0.962 409 H CA 0.463 56.164 56.048 -0.579 0.000 1.230 409 H CB 0.153 29.377 29.762 -0.896 0.000 1.445 409 H HN 0.492 nan 8.280 nan 0.000 0.528 410 Y N 0.580 120.843 120.300 -0.060 0.000 2.470 410 Y HA 0.235 4.784 4.550 -0.000 0.000 0.352 410 Y C -1.790 174.081 175.900 -0.048 0.000 0.967 410 Y CA -2.335 55.753 58.100 -0.021 0.000 1.121 410 Y CB 1.038 39.510 38.460 0.021 0.000 1.149 410 Y HN 0.121 nan 8.280 nan 0.000 0.641 411 P HA -0.213 nan 4.420 nan 0.000 0.219 411 P C 0.909 178.079 177.300 -0.216 0.000 1.146 411 P CA 1.801 64.798 63.100 -0.172 0.000 0.808 411 P CB 0.394 31.910 31.700 -0.306 0.000 0.779 412 H N -0.830 118.268 119.070 0.047 0.000 2.547 412 H HA 0.214 4.770 4.556 -0.000 0.000 0.266 412 H C 0.314 175.680 175.328 0.064 0.000 0.988 412 H CA 0.412 56.487 56.048 0.045 0.000 1.147 412 H CB 0.047 29.828 29.762 0.032 0.000 1.365 412 H HN 0.094 nan 8.280 nan 0.000 0.589 413 S N 0.781 116.582 115.700 0.168 0.000 3.315 413 S HA 0.181 4.650 4.470 -0.000 0.000 0.195 413 S C 1.672 176.332 174.600 0.100 0.000 1.394 413 S CA -0.268 58.010 58.200 0.129 0.000 0.983 413 S CB 0.655 63.935 63.200 0.133 0.000 1.370 413 S HN 0.492 nan 8.310 nan 0.000 0.491 414 G N 1.366 110.214 108.800 0.080 0.000 2.485 414 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.221 414 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.221 414 G C 0.684 175.628 174.900 0.074 0.000 1.115 414 G CA 0.636 45.774 45.100 0.062 0.000 0.751 414 G HN 0.525 nan 8.290 nan 0.000 0.567 415 D N -1.125 119.322 120.400 0.078 0.000 2.670 415 D HA 0.192 4.832 4.640 -0.000 0.000 0.255 415 D C 1.751 178.111 176.300 0.100 0.000 1.286 415 D CA -0.251 53.805 54.000 0.093 0.000 0.830 415 D CB 0.047 40.889 40.800 0.070 0.000 1.065 415 D HN 0.199 nan 8.370 nan 0.000 0.486 416 K N -0.456 120.008 120.400 0.106 0.000 2.063 416 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 416 K C 1.757 178.429 176.600 0.120 0.000 1.048 416 K CA 1.012 57.348 56.287 0.082 0.000 0.928 416 K CB -0.120 32.416 32.500 0.061 0.000 0.713 416 K HN 0.210 nan 8.250 nan 0.000 0.442 417 F N 1.995 121.966 119.950 0.035 0.000 2.069 417 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 417 F C 2.517 178.336 175.800 0.032 0.000 1.113 417 F CA 2.252 60.277 58.000 0.042 0.000 1.214 417 F CB -0.642 38.388 39.000 0.050 0.000 0.978 417 F HN 0.135 nan 8.300 nan 0.000 0.474 418 Q N 0.510 120.325 119.800 0.026 0.000 2.124 418 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 418 Q C 2.103 178.039 176.000 -0.105 0.000 0.977 418 Q CA 2.076 57.826 55.803 -0.088 0.000 0.850 418 Q CB -0.468 28.298 28.738 0.047 0.000 0.901 418 Q HN 0.648 nan 8.270 nan 0.000 0.429 419 Q N -0.485 119.285 119.800 -0.049 0.000 2.119 419 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 419 Q C 2.094 178.049 176.000 -0.074 0.000 0.972 419 Q CA 1.394 57.170 55.803 -0.045 0.000 0.847 419 Q CB -0.056 28.671 28.738 -0.018 0.000 0.903 419 Q HN 0.416 nan 8.270 nan 0.000 0.433 420 L N 0.167 121.328 121.223 -0.104 0.000 2.093 420 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 420 L C 2.212 178.986 176.870 -0.160 0.000 1.085 420 L CA 0.788 55.563 54.840 -0.109 0.000 0.755 420 L CB -0.331 41.676 42.059 -0.087 0.000 0.904 420 L HN 0.274 nan 8.230 nan 0.000 0.435 421 L N -0.518 120.538 121.223 -0.278 0.000 2.093 421 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 421 L C 2.482 179.272 176.870 -0.133 0.000 1.085 421 L CA 1.080 55.771 54.840 -0.248 0.000 0.755 421 L CB -0.425 41.415 42.059 -0.364 0.000 0.904 421 L HN 0.294 nan 8.230 nan 0.000 0.435 422 L N -0.904 120.255 121.223 -0.107 0.000 2.141 422 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 422 L C 2.662 179.504 176.870 -0.048 0.000 1.094 422 L CA 0.832 55.635 54.840 -0.062 0.000 0.763 422 L CB -0.388 41.645 42.059 -0.045 0.000 0.908 422 L HN 0.182 nan 8.230 nan 0.000 0.437 423 S N -0.041 115.630 115.700 -0.049 0.000 2.402 423 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 423 S C 1.941 176.524 174.600 -0.027 0.000 1.021 423 S CA 0.992 59.175 58.200 -0.029 0.000 0.974 423 S CB -0.175 63.014 63.200 -0.019 0.000 0.800 423 S HN 0.320 nan 8.310 nan 0.000 0.484 424 L N 0.954 122.152 121.223 -0.042 0.000 2.141 424 L HA -0.047 4.292 4.340 -0.000 0.000 0.209 424 L C 2.232 179.081 176.870 -0.036 0.000 1.094 424 L CA 0.671 55.490 54.840 -0.036 0.000 0.763 424 L CB -0.630 41.403 42.059 -0.044 0.000 0.908 424 L HN 0.206 nan 8.230 nan 0.000 0.437 425 V N 0.040 119.932 119.914 -0.038 0.000 2.343 425 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 425 V C 2.507 178.583 176.094 -0.029 0.000 1.051 425 V CA 2.014 64.294 62.300 -0.032 0.000 1.036 425 V CB -0.379 31.427 31.823 -0.030 0.000 0.654 425 V HN 0.439 nan 8.190 nan 0.000 0.451 426 E N 0.246 120.430 120.200 -0.025 0.000 2.107 426 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 426 E C 2.031 178.617 176.600 -0.023 0.000 0.982 426 E CA 1.261 57.648 56.400 -0.021 0.000 0.809 426 E CB -0.313 29.378 29.700 -0.014 0.000 0.756 426 E HN 0.326 nan 8.360 nan 0.000 0.459 427 V N 1.036 120.937 119.914 -0.021 0.000 2.332 427 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 427 V C 2.396 178.460 176.094 -0.051 0.000 1.055 427 V CA 2.311 64.596 62.300 -0.025 0.000 1.038 427 V CB -0.476 31.336 31.823 -0.017 0.000 0.651 427 V HN 0.275 nan 8.190 nan 0.000 0.450 428 R N -0.079 120.388 120.500 -0.054 0.000 2.096 428 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 428 R C 2.415 178.675 176.300 -0.067 0.000 1.127 428 R CA 1.384 57.441 56.100 -0.071 0.000 0.968 428 R CB -0.542 29.723 30.300 -0.058 0.000 0.861 428 R HN 0.547 nan 8.270 nan 0.000 0.440 429 A N 1.272 124.063 122.820 -0.048 0.000 1.898 429 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 429 A C 2.170 179.728 177.584 -0.044 0.000 1.181 429 A CA 1.040 53.052 52.037 -0.041 0.000 0.620 429 A CB -0.483 18.499 19.000 -0.029 0.000 0.819 429 A HN 0.161 nan 8.150 nan 0.000 0.442 430 L N 0.493 121.690 121.223 -0.043 0.000 2.083 430 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 430 L C 3.073 179.903 176.870 -0.067 0.000 1.083 430 L CA 1.640 56.454 54.840 -0.043 0.000 0.752 430 L CB -0.516 41.526 42.059 -0.028 0.000 0.899 430 L HN 0.639 nan 8.230 nan 0.000 0.433 431 S N -0.251 115.389 115.700 -0.099 0.000 2.368 431 S HA -0.300 4.170 4.470 -0.000 0.000 0.225 431 S C 2.050 176.558 174.600 -0.152 0.000 1.030 431 S CA 1.485 59.584 58.200 -0.168 0.000 0.999 431 S CB -0.484 62.572 63.200 -0.240 0.000 0.844 431 S HN 0.418 nan 8.310 nan 0.000 0.459 432 M N 0.947 120.483 119.600 -0.107 0.000 2.132 432 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 432 M C 2.511 178.795 176.300 -0.027 0.000 1.065 432 M CA 1.601 56.857 55.300 -0.073 0.000 1.122 432 M CB -0.274 32.292 32.600 -0.057 0.000 1.365 432 M HN 0.411 nan 8.290 nan 0.000 0.411 433 Q N -0.344 119.445 119.800 -0.018 0.000 2.119 433 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 433 Q C 2.063 178.098 176.000 0.058 0.000 0.972 433 Q CA 1.544 57.359 55.803 0.019 0.000 0.847 433 Q CB -0.202 28.537 28.738 0.002 0.000 0.903 433 Q HN 0.694 nan 8.270 nan 0.000 0.433 434 A N 1.296 124.129 122.820 0.021 0.000 1.930 434 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 434 A C 1.865 179.539 177.584 0.150 0.000 1.175 434 A CA 1.272 53.351 52.037 0.070 0.000 0.627 434 A CB -0.202 18.785 19.000 -0.021 0.000 0.815 434 A HN 0.164 nan 8.150 nan 0.000 0.443 435 K N -0.241 120.198 120.400 0.065 0.000 2.057 435 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 435 K C 1.913 178.624 176.600 0.184 0.000 1.049 435 K CA 1.637 57.996 56.287 0.119 0.000 0.931 435 K CB -0.168 32.353 32.500 0.036 0.000 0.714 435 K HN 0.617 nan 8.250 nan 0.000 0.440 436 E N -0.208 120.088 120.200 0.160 0.000 2.106 436 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 436 E C 1.810 178.577 176.600 0.279 0.000 0.984 436 E CA 1.077 57.602 56.400 0.207 0.000 0.806 436 E CB -0.128 29.655 29.700 0.138 0.000 0.750 436 E HN 0.333 nan 8.360 nan 0.000 0.458 437 Y N 1.305 121.695 120.300 0.149 0.000 2.163 437 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 437 Y C 1.858 177.894 175.900 0.226 0.000 1.136 437 Y CA 1.324 59.526 58.100 0.171 0.000 1.147 437 Y CB -0.189 38.343 38.460 0.120 0.000 0.987 437 Y HN -0.064 nan 8.280 nan 0.000 0.509 438 L N -1.046 120.277 121.223 0.166 0.000 2.083 438 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 438 L C 2.298 179.248 176.870 0.133 0.000 1.083 438 L CA 1.662 56.559 54.840 0.093 0.000 0.752 438 L CB -0.808 41.384 42.059 0.221 0.000 0.899 438 L HN 0.306 nan 8.230 nan 0.000 0.433 439 Y N 0.002 120.352 120.300 0.083 0.000 2.181 439 Y HA -0.319 4.231 4.550 -0.000 0.000 0.288 439 Y C 2.798 178.763 175.900 0.109 0.000 1.146 439 Y CA 1.968 60.137 58.100 0.116 0.000 1.164 439 Y CB -0.386 38.141 38.460 0.110 0.000 0.982 439 Y HN 0.236 nan 8.280 nan 0.000 0.515 440 H N 0.292 119.332 119.070 -0.049 0.000 2.321 440 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 440 H C 2.009 177.209 175.328 -0.213 0.000 1.087 440 H CA 2.222 58.175 56.048 -0.159 0.000 1.319 440 H CB 0.031 29.744 29.762 -0.082 0.000 1.379 440 H HN 0.042 nan 8.280 nan 0.000 0.501 441 K N -0.335 119.880 120.400 -0.308 0.000 2.057 441 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 441 K C 2.306 178.784 176.600 -0.202 0.000 1.049 441 K CA 1.637 57.736 56.287 -0.314 0.000 0.931 441 K CB -0.800 31.571 32.500 -0.215 0.000 0.714 441 K HN 0.551 nan 8.250 nan 0.000 0.440 442 H N 1.225 120.165 119.070 -0.217 0.000 2.321 442 H HA 0.019 4.575 4.556 -0.000 0.000 0.300 442 H C 1.944 177.117 175.328 -0.258 0.000 1.087 442 H CA 1.566 57.508 56.048 -0.176 0.000 1.319 442 H CB -0.271 29.431 29.762 -0.101 0.000 1.379 442 H HN 0.019 nan 8.280 nan 0.000 0.501 443 L N -0.461 120.447 121.223 -0.526 0.000 2.201 443 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 443 L C 2.420 179.040 176.870 -0.416 0.000 1.105 443 L CA 1.025 55.537 54.840 -0.548 0.000 0.775 443 L CB -0.463 41.278 42.059 -0.530 0.000 0.913 443 L HN 0.515 nan 8.230 nan 0.000 0.440 444 G N -1.151 107.397 108.800 -0.421 0.000 2.920 444 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.208 444 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.208 444 G C 0.665 175.411 174.900 -0.257 0.000 1.159 444 G CA 0.050 44.942 45.100 -0.345 0.000 0.784 444 G HN 0.480 nan 8.290 nan 0.000 0.535 445 N N 0.066 118.615 118.700 -0.252 0.000 2.725 445 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 445 N C 0.976 176.417 175.510 -0.116 0.000 1.103 445 N CA 1.195 54.143 53.050 -0.170 0.000 0.707 445 N CB -1.288 37.114 38.487 -0.143 0.000 1.043 445 N HN 0.617 nan 8.380 nan 0.000 0.553 446 E N -1.143 118.981 120.200 -0.126 0.000 2.472 446 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 446 E C 0.282 176.941 176.600 0.098 0.000 1.033 446 E CA 0.156 56.499 56.400 -0.095 0.000 0.886 446 E CB 0.180 29.727 29.700 -0.255 0.000 0.944 446 E HN 0.333 nan 8.360 nan 0.000 0.492 447 M N 1.380 121.049 119.600 0.115 0.000 2.274 447 M HA 0.296 4.776 4.480 -0.000 0.000 0.344 447 M C -2.295 174.079 176.300 0.123 0.000 1.161 447 M CA -2.909 52.505 55.300 0.190 0.000 1.126 447 M CB -0.150 32.535 32.600 0.141 0.000 1.522 447 M HN -0.261 nan 8.290 nan 0.000 0.461 448 P HA 0.174 nan 4.420 nan 0.000 0.269 448 P C -0.445 176.880 177.300 0.042 0.000 1.209 448 P CA -0.232 62.904 63.100 0.060 0.000 0.776 448 P CB 0.448 32.167 31.700 0.032 0.000 0.876 449 R N 2.029 122.547 120.500 0.031 0.000 2.590 449 R HA 0.090 4.430 4.340 -0.000 0.000 0.274 449 R C 0.569 176.877 176.300 0.014 0.000 1.061 449 R CA 0.513 56.627 56.100 0.023 0.000 1.081 449 R CB -1.102 29.207 30.300 0.016 0.000 0.984 449 R HN 0.511 nan 8.270 nan 0.000 0.448 450 N N -0.096 118.610 118.700 0.010 0.000 2.714 450 N HA -0.311 4.429 4.740 -0.000 0.000 0.250 450 N C -0.778 174.727 175.510 -0.009 0.000 1.117 450 N CA 0.640 53.689 53.050 -0.002 0.000 0.719 450 N CB -0.928 37.559 38.487 -0.001 0.000 1.081 450 N HN 0.630 nan 8.380 nan 0.000 0.557 451 N N 1.154 119.849 118.700 -0.009 0.000 2.454 451 N HA -0.013 4.727 4.740 -0.000 0.000 0.260 451 N C 0.997 176.477 175.510 -0.050 0.000 1.218 451 N CA -0.095 52.944 53.050 -0.019 0.000 0.904 451 N CB 0.808 39.289 38.487 -0.010 0.000 1.065 451 N HN 0.245 nan 8.380 nan 0.000 0.462 452 L N 5.884 127.084 121.223 -0.038 0.000 2.093 452 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 452 L C 2.064 178.822 176.870 -0.188 0.000 1.085 452 L CA 1.448 56.253 54.840 -0.058 0.000 0.755 452 L CB -0.374 41.711 42.059 0.042 0.000 0.904 452 L HN 0.680 nan 8.230 nan 0.000 0.435 453 L N -0.988 120.134 121.223 -0.169 0.000 2.131 453 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 453 L C 2.435 179.078 176.870 -0.378 0.000 1.092 453 L CA 0.694 55.338 54.840 -0.326 0.000 0.759 453 L CB -0.654 41.379 42.059 -0.044 0.000 0.903 453 L HN 0.283 nan 8.230 nan 0.000 0.435 454 I N 0.029 120.476 120.570 -0.206 0.000 2.353 454 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 454 I C 2.508 178.468 176.117 -0.262 0.000 1.119 454 I CA 1.251 62.428 61.300 -0.205 0.000 1.417 454 I CB -0.933 36.989 38.000 -0.131 0.000 1.078 454 I HN 0.410 nan 8.210 nan 0.000 0.421 455 E N 0.680 120.736 120.200 -0.241 0.000 2.077 455 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 455 E C 2.267 178.664 176.600 -0.339 0.000 0.989 455 E CA 1.308 57.573 56.400 -0.224 0.000 0.800 455 E CB 0.139 29.744 29.700 -0.158 0.000 0.746 455 E HN 0.189 nan 8.360 nan 0.000 0.452 456 M N 0.352 119.597 119.600 -0.592 0.000 2.159 456 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 456 M C 2.457 178.330 176.300 -0.711 0.000 1.063 456 M CA 0.898 55.621 55.300 -0.963 0.000 1.110 456 M CB -1.046 30.275 32.600 -2.131 0.000 1.374 456 M HN 0.227 nan 8.290 nan 0.000 0.411 457 L N 0.716 121.616 121.223 -0.539 0.000 2.046 457 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 457 L C 2.239 179.062 176.870 -0.079 0.000 1.077 457 L CA 1.836 56.628 54.840 -0.079 0.000 0.747 457 L CB -0.439 41.606 42.059 -0.023 0.000 0.896 457 L HN 0.377 nan 8.230 nan 0.000 0.432 458 Q N -0.474 119.233 119.800 -0.154 0.000 2.451 458 Q HA 0.201 4.541 4.340 -0.000 0.000 0.206 458 Q C 0.847 176.796 176.000 -0.086 0.000 0.947 458 Q CA 0.250 55.989 55.803 -0.107 0.000 0.937 458 Q CB 0.058 28.726 28.738 -0.117 0.000 1.025 458 Q HN 0.602 nan 8.270 nan 0.000 0.511 459 A N 0.000 122.755 122.820 -0.108 0.000 2.254 459 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 459 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 459 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486