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 1r20_1_D DATA FIRST_RESID 287 DATA SEQUENCE VPPLTANQKS LIARLVYYQE GYEQPSEEDL KRXXXXXXXX XXXXXXDMPF DATA SEQUENCE RQITEMTILT VQLIVEFAKG LPGFSKISQS DQITLLKACS SEVMMLRVAR DATA SEQUENCE RYDAATDSVL FANNQAYTRD NYRKAGMAYV IEDLLHFCRC MYSMMMDNVH DATA SEQUENCE YALLTAIVIF SDRPGLEQPS LVEEIQRYYL NTLRVYILNQ NSASPRSAVI DATA SEQUENCE FGKILGILTE IRTLGMQNSN MCISLKLKNR KLPPFLEEIW DV 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 287 V HA 0.000 nan 4.120 nan 0.000 0.244 287 V C 0.000 176.080 176.094 -0.024 0.000 1.182 287 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 287 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 288 P HA 0.296 nan 4.420 nan 0.000 0.261 288 P C -2.264 175.026 177.300 -0.016 0.000 1.183 288 P CA 0.161 63.252 63.100 -0.015 0.000 0.761 288 P CB 0.353 32.045 31.700 -0.012 0.000 0.785 289 P HA 0.193 nan 4.420 nan 0.000 0.277 289 P C 0.132 177.434 177.300 0.002 0.000 1.271 289 P CA -0.539 62.557 63.100 -0.007 0.000 0.795 289 P CB 0.889 32.587 31.700 -0.003 0.000 1.101 290 L N 0.087 121.319 121.223 0.014 0.000 2.506 290 L HA 0.065 4.405 4.340 -0.000 0.000 0.281 290 L C 1.650 178.532 176.870 0.019 0.000 1.228 290 L CA 0.129 54.981 54.840 0.020 0.000 0.850 290 L CB -0.686 41.397 42.059 0.040 0.000 1.110 290 L HN 0.415 nan 8.230 nan 0.000 0.496 291 T N 1.042 115.609 114.554 0.021 0.000 2.895 291 T HA 0.050 4.399 4.350 -0.000 0.000 0.386 291 T C 1.168 175.885 174.700 0.028 0.000 1.112 291 T CA 0.225 62.343 62.100 0.029 0.000 1.070 291 T CB 0.356 69.252 68.868 0.047 0.000 1.319 291 T HN 0.773 nan 8.240 nan 0.000 0.519 292 A N 0.549 123.388 122.820 0.031 0.000 1.997 292 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 292 A C 2.053 179.658 177.584 0.035 0.000 1.178 292 A CA 0.340 52.394 52.037 0.029 0.000 0.698 292 A CB -0.427 18.587 19.000 0.024 0.000 0.842 292 A HN 0.719 nan 8.150 nan 0.000 0.458 293 N N 0.570 119.299 118.700 0.048 0.000 2.270 293 N HA -0.155 4.585 4.740 -0.000 0.000 0.181 293 N C 1.655 177.200 175.510 0.059 0.000 1.016 293 N CA 1.360 54.450 53.050 0.068 0.000 0.870 293 N CB -0.546 38.003 38.487 0.104 0.000 0.979 293 N HN 0.652 nan 8.380 nan 0.000 0.431 294 Q N 0.952 120.773 119.800 0.035 0.000 2.020 294 Q HA 0.056 4.396 4.340 -0.000 0.000 0.198 294 Q C 1.923 177.907 176.000 -0.026 0.000 0.974 294 Q CA 1.006 56.783 55.803 -0.044 0.000 0.829 294 Q CB -0.005 28.703 28.738 -0.051 0.000 0.894 294 Q HN 0.333 nan 8.270 nan 0.000 0.433 295 K N 0.241 120.647 120.400 0.010 0.000 2.044 295 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 295 K C 2.351 178.964 176.600 0.021 0.000 1.049 295 K CA 1.510 57.812 56.287 0.025 0.000 0.927 295 K CB -0.347 32.174 32.500 0.035 0.000 0.713 295 K HN 0.038 nan 8.250 nan 0.000 0.443 296 S N 0.956 116.670 115.700 0.024 0.000 2.399 296 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 296 S C 1.851 176.464 174.600 0.022 0.000 1.022 296 S CA 0.838 59.056 58.200 0.030 0.000 0.983 296 S CB -0.127 63.093 63.200 0.033 0.000 0.803 296 S HN 0.243 nan 8.310 nan 0.000 0.480 297 L N 1.738 122.958 121.223 -0.006 0.000 2.027 297 L HA 0.134 4.474 4.340 -0.000 0.000 0.206 297 L C 1.983 178.838 176.870 -0.026 0.000 1.074 297 L CA 1.712 56.531 54.840 -0.035 0.000 0.745 297 L CB -0.696 41.289 42.059 -0.123 0.000 0.898 297 L HN 0.384 nan 8.230 nan 0.000 0.433 298 I N -0.059 120.483 120.570 -0.046 0.000 2.248 298 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 298 I C 2.595 178.723 176.117 0.018 0.000 1.107 298 I CA 1.180 62.448 61.300 -0.053 0.000 1.373 298 I CB -0.831 37.105 38.000 -0.106 0.000 1.055 298 I HN 0.401 nan 8.210 nan 0.000 0.418 299 A N 0.854 123.702 122.820 0.047 0.000 1.858 299 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 299 A C 2.493 180.179 177.584 0.170 0.000 1.190 299 A CA 1.452 53.551 52.037 0.103 0.000 0.617 299 A CB -0.637 18.418 19.000 0.091 0.000 0.827 299 A HN 0.284 nan 8.150 nan 0.000 0.443 300 R N -0.625 119.949 120.500 0.123 0.000 2.127 300 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 300 R C 1.816 178.188 176.300 0.119 0.000 1.134 300 R CA 1.551 57.711 56.100 0.100 0.000 0.975 300 R CB -0.418 29.884 30.300 0.004 0.000 0.865 300 R HN 0.514 nan 8.270 nan 0.000 0.447 301 L N -0.445 120.865 121.223 0.144 0.000 2.202 301 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 301 L C 2.324 179.365 176.870 0.286 0.000 1.083 301 L CA 0.393 55.365 54.840 0.221 0.000 0.790 301 L CB -0.012 42.165 42.059 0.196 0.000 0.942 301 L HN -0.104 nan 8.230 nan 0.000 0.452 302 V N -1.024 119.026 119.914 0.226 0.000 2.261 302 V HA -0.341 3.778 4.120 -0.000 0.000 0.246 302 V C 2.239 178.514 176.094 0.301 0.000 1.047 302 V CA 2.047 64.479 62.300 0.221 0.000 1.015 302 V CB -1.095 30.821 31.823 0.155 0.000 0.642 302 V HN 0.433 nan 8.190 nan 0.000 0.446 303 Y N 1.088 121.490 120.300 0.170 0.000 2.070 303 Y HA -0.273 4.277 4.550 0.000 0.000 0.280 303 Y C 1.997 178.048 175.900 0.251 0.000 1.148 303 Y CA 1.204 59.408 58.100 0.174 0.000 1.125 303 Y CB -1.111 37.440 38.460 0.151 0.000 0.975 303 Y HN 0.347 nan 8.280 nan 0.000 0.492 304 Y N 2.201 122.469 120.300 -0.053 0.000 2.922 304 Y HA 0.099 4.649 4.550 -0.000 0.000 0.379 304 Y C 1.774 177.876 175.900 0.336 0.000 1.057 304 Y CA 0.878 58.946 58.100 -0.054 0.000 1.687 304 Y CB -0.620 37.756 38.460 -0.140 0.000 1.707 304 Y HN 0.518 nan 8.280 nan 0.000 0.462 305 Q N -1.664 118.339 119.800 0.340 0.000 2.485 305 Q HA -0.015 4.325 4.340 -0.000 0.000 0.228 305 Q C 1.681 177.797 176.000 0.194 0.000 0.763 305 Q CA -0.029 55.972 55.803 0.330 0.000 0.959 305 Q CB 0.279 29.180 28.738 0.272 0.000 1.314 305 Q HN 0.218 nan 8.270 nan 0.000 0.508 306 E N 0.629 120.937 120.200 0.181 0.000 2.118 306 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 306 E C 1.692 178.346 176.600 0.090 0.000 0.992 306 E CA 1.449 57.927 56.400 0.130 0.000 0.804 306 E CB -0.233 29.555 29.700 0.147 0.000 0.741 306 E HN 0.549 nan 8.360 nan 0.000 0.458 307 G N 0.104 108.941 108.800 0.062 0.000 2.491 307 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 307 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 307 G C 0.823 175.622 174.900 -0.168 0.000 1.180 307 G CA 0.738 45.778 45.100 -0.100 0.000 0.774 307 G HN 0.287 nan 8.290 nan 0.000 0.562 308 Y N 1.245 121.506 120.300 -0.064 0.000 2.627 308 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 308 Y C 0.874 176.769 175.900 -0.009 0.000 1.137 308 Y CA -0.800 57.279 58.100 -0.035 0.000 1.361 308 Y CB -0.394 38.060 38.460 -0.011 0.000 1.180 308 Y HN 0.204 nan 8.280 nan 0.000 0.512 309 E N 1.739 122.001 120.200 0.103 0.000 2.734 309 E HA -0.159 4.191 4.350 -0.000 0.000 0.235 309 E C 0.945 177.625 176.600 0.133 0.000 1.107 309 E CA -0.212 56.248 56.400 0.100 0.000 0.951 309 E CB 0.364 30.107 29.700 0.071 0.000 0.955 309 E HN 0.450 nan 8.360 nan 0.000 0.515 310 Q N 3.371 123.278 119.800 0.179 0.000 2.045 310 Q HA -0.194 4.146 4.340 -0.000 0.000 0.215 310 Q C -1.269 174.853 176.000 0.204 0.000 1.026 310 Q CA 1.549 57.503 55.803 0.252 0.000 0.885 310 Q CB -1.754 27.257 28.738 0.455 0.000 0.984 310 Q HN 0.610 nan 8.270 nan 0.000 0.414 311 P HA -0.007 nan 4.420 nan 0.000 0.252 311 P C -0.486 176.838 177.300 0.040 0.000 1.183 311 P CA 0.515 63.694 63.100 0.132 0.000 0.973 311 P CB 0.162 32.005 31.700 0.237 0.000 0.990 312 S N 2.329 118.014 115.700 -0.025 0.000 2.585 312 S HA 0.206 4.676 4.470 -0.000 0.000 0.277 312 S C 1.080 175.659 174.600 -0.035 0.000 1.241 312 S CA -0.496 57.692 58.200 -0.019 0.000 1.041 312 S CB 0.854 64.043 63.200 -0.018 0.000 0.987 312 S HN 0.204 nan 8.310 nan 0.000 0.512 313 E N 1.472 121.656 120.200 -0.026 0.000 2.364 313 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 313 E C 1.272 177.854 176.600 -0.031 0.000 0.990 313 E CA 0.133 56.516 56.400 -0.027 0.000 0.886 313 E CB -0.061 29.627 29.700 -0.019 0.000 0.866 313 E HN 0.779 nan 8.360 nan 0.000 0.493 314 E N 1.518 121.700 120.200 -0.031 0.000 2.483 314 E HA -0.208 4.142 4.350 -0.000 0.000 0.205 314 E C -0.209 176.370 176.600 -0.034 0.000 1.075 314 E CA 0.276 56.658 56.400 -0.030 0.000 0.889 314 E CB -0.180 29.503 29.700 -0.029 0.000 0.816 314 E HN 0.153 nan 8.360 nan 0.000 0.567 315 D N 0.120 120.495 120.400 -0.041 0.000 2.402 315 D HA -0.097 4.543 4.640 -0.000 0.000 0.268 315 D C -0.496 175.783 176.300 -0.036 0.000 1.294 315 D CA 0.554 54.527 54.000 -0.045 0.000 0.945 315 D CB 0.206 40.972 40.800 -0.057 0.000 1.112 315 D HN 0.131 nan 8.370 nan 0.000 0.517 316 L N 4.247 125.450 121.223 -0.033 0.000 2.725 316 L HA 0.157 4.497 4.340 -0.000 0.000 0.270 316 L C 0.198 177.052 176.870 -0.026 0.000 1.422 316 L CA -0.704 54.120 54.840 -0.028 0.000 0.770 316 L CB 0.324 42.368 42.059 -0.025 0.000 1.081 316 L HN 0.394 nan 8.230 nan 0.000 0.527 317 K N 0.509 120.893 120.400 -0.027 0.000 2.199 317 K HA 0.231 4.550 4.320 -0.000 0.000 0.226 317 K C 0.214 176.803 176.600 -0.019 0.000 1.237 317 K CA -0.251 56.023 56.287 -0.023 0.000 1.170 317 K CB -0.009 32.476 32.500 -0.025 0.000 1.418 317 K HN 0.336 nan 8.250 nan 0.000 0.255 334 M N -0.225 119.388 119.600 0.022 0.000 2.508 334 M HA 0.349 4.829 4.480 -0.000 0.000 0.327 334 M C -2.140 174.216 176.300 0.092 0.000 1.160 334 M CA -2.294 53.038 55.300 0.054 0.000 0.980 334 M CB 0.777 33.418 32.600 0.069 0.000 1.693 334 M HN 0.138 nan 8.290 nan 0.000 0.452 335 P HA -0.104 nan 4.420 nan 0.000 0.261 335 P C 1.082 178.429 177.300 0.078 0.000 1.288 335 P CA 0.496 63.630 63.100 0.056 0.000 0.751 335 P CB -0.606 31.105 31.700 0.017 0.000 1.103 336 F N 1.146 121.062 119.950 -0.057 0.000 2.323 336 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 336 F C 2.005 177.775 175.800 -0.051 0.000 1.060 336 F CA 1.352 59.309 58.000 -0.070 0.000 1.398 336 F CB -0.269 38.703 39.000 -0.046 0.000 1.075 336 F HN -0.114 nan 8.300 nan 0.000 0.540 337 R N 0.082 120.735 120.500 0.255 0.000 2.148 337 R HA -0.115 4.225 4.340 -0.000 0.000 0.223 337 R C 2.134 178.434 176.300 0.000 0.000 1.088 337 R CA 1.284 57.480 56.100 0.160 0.000 0.985 337 R CB -0.143 30.230 30.300 0.121 0.000 0.880 337 R HN 0.462 nan 8.270 nan 0.000 0.451 338 Q N 0.479 120.249 119.800 -0.050 0.000 1.965 338 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 338 Q C 2.297 178.185 176.000 -0.187 0.000 0.981 338 Q CA 1.714 57.450 55.803 -0.111 0.000 0.834 338 Q CB -0.247 28.423 28.738 -0.114 0.000 0.900 338 Q HN 0.347 nan 8.270 nan 0.000 0.426 339 I N 0.749 121.179 120.570 -0.235 0.000 2.121 339 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 339 I C 2.475 178.501 176.117 -0.152 0.000 1.047 339 I CA 1.620 62.775 61.300 -0.242 0.000 1.308 339 I CB -0.646 37.146 38.000 -0.348 0.000 1.015 339 I HN 0.285 nan 8.210 nan 0.000 0.410 340 T N -0.460 113.947 114.554 -0.244 0.000 2.708 340 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 340 T C 1.770 176.456 174.700 -0.024 0.000 1.037 340 T CA 1.839 63.849 62.100 -0.150 0.000 1.146 340 T CB -0.148 68.627 68.868 -0.155 0.000 0.865 340 T HN 0.340 nan 8.240 nan 0.000 0.435 341 E N 0.879 121.060 120.200 -0.032 0.000 2.015 341 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 341 E C 2.093 178.681 176.600 -0.021 0.000 0.991 341 E CA 1.263 57.655 56.400 -0.012 0.000 0.802 341 E CB -0.548 29.136 29.700 -0.028 0.000 0.759 341 E HN 0.321 nan 8.360 nan 0.000 0.447 342 M N 0.327 119.878 119.600 -0.083 0.000 2.706 342 M HA -0.278 4.202 4.480 -0.000 0.000 0.266 342 M C 2.131 178.442 176.300 0.018 0.000 1.060 342 M CA 2.987 58.218 55.300 -0.115 0.000 1.070 342 M CB -1.196 31.224 32.600 -0.300 0.000 1.241 342 M HN 0.236 nan 8.290 nan 0.000 0.488 343 T N 1.463 116.095 114.554 0.130 0.000 2.701 343 T HA -0.264 4.086 4.350 -0.000 0.000 0.265 343 T C 1.734 176.531 174.700 0.161 0.000 1.032 343 T CA 2.257 64.497 62.100 0.234 0.000 1.158 343 T CB -0.844 68.193 68.868 0.281 0.000 0.854 343 T HN 0.498 nan 8.240 nan 0.000 0.463 344 I N 0.438 121.080 120.570 0.121 0.000 2.099 344 I HA -0.178 3.992 4.170 -0.000 0.000 0.239 344 I C 2.460 178.696 176.117 0.199 0.000 1.066 344 I CA 1.535 62.948 61.300 0.188 0.000 1.324 344 I CB -0.741 37.360 38.000 0.169 0.000 1.037 344 I HN 0.222 nan 8.210 nan 0.000 0.401 345 L N 0.387 121.671 121.223 0.100 0.000 1.990 345 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 345 L C 2.751 179.683 176.870 0.103 0.000 1.072 345 L CA 1.953 56.835 54.840 0.069 0.000 0.755 345 L CB -1.093 40.969 42.059 0.006 0.000 0.889 345 L HN 0.312 nan 8.230 nan 0.000 0.432 346 T N -0.462 114.148 114.554 0.094 0.000 2.570 346 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 346 T C 1.936 176.731 174.700 0.158 0.000 1.071 346 T CA 1.896 64.072 62.100 0.127 0.000 1.172 346 T CB -0.512 68.455 68.868 0.164 0.000 0.864 346 T HN 0.077 nan 8.240 nan 0.000 0.421 347 V N 1.688 121.705 119.914 0.172 0.000 2.370 347 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 347 V C 2.654 178.850 176.094 0.171 0.000 1.068 347 V CA 1.873 64.260 62.300 0.145 0.000 1.061 347 V CB -0.811 31.012 31.823 -0.000 0.000 0.656 347 V HN 0.546 nan 8.190 nan 0.000 0.455 348 Q N -0.815 119.128 119.800 0.239 0.000 2.135 348 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 348 Q C 2.219 178.325 176.000 0.176 0.000 0.981 348 Q CA 1.616 57.559 55.803 0.233 0.000 0.856 348 Q CB -0.224 28.617 28.738 0.171 0.000 0.902 348 Q HN 0.550 nan 8.270 nan 0.000 0.425 349 L N -0.082 121.245 121.223 0.174 0.000 2.095 349 L HA -0.140 4.200 4.340 -0.000 0.000 0.204 349 L C 2.155 179.094 176.870 0.115 0.000 1.080 349 L CA 0.983 55.963 54.840 0.234 0.000 0.759 349 L CB -0.362 41.854 42.059 0.261 0.000 0.914 349 L HN 0.194 nan 8.230 nan 0.000 0.439 350 I N -0.651 119.971 120.570 0.087 0.000 2.194 350 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 350 I C 2.339 178.461 176.117 0.008 0.000 1.093 350 I CA 1.262 62.586 61.300 0.039 0.000 1.355 350 I CB -0.600 37.434 38.000 0.057 0.000 1.046 350 I HN 0.084 nan 8.210 nan 0.000 0.413 351 V N 0.433 120.368 119.914 0.036 0.000 2.515 351 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 351 V C 2.342 178.394 176.094 -0.069 0.000 1.058 351 V CA 1.647 63.951 62.300 0.006 0.000 1.064 351 V CB -0.699 31.180 31.823 0.093 0.000 0.675 351 V HN 0.434 nan 8.190 nan 0.000 0.461 352 E N -0.473 119.705 120.200 -0.036 0.000 2.076 352 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 352 E C 2.058 178.424 176.600 -0.389 0.000 0.979 352 E CA 1.157 57.521 56.400 -0.060 0.000 0.807 352 E CB -0.171 29.677 29.700 0.246 0.000 0.761 352 E HN 0.599 nan 8.360 nan 0.000 0.454 353 F N 1.961 121.428 119.950 -0.806 0.000 2.095 353 F HA -0.164 4.363 4.527 0.000 0.000 0.298 353 F C 2.164 177.669 175.800 -0.491 0.000 1.104 353 F CA 1.458 58.935 58.000 -0.871 0.000 1.232 353 F CB -0.335 38.273 39.000 -0.655 0.000 0.987 353 F HN -0.084 nan 8.300 nan 0.000 0.475 354 A N -0.345 122.217 122.820 -0.430 0.000 2.272 354 A HA -0.156 4.163 4.320 -0.000 0.000 0.213 354 A C 2.007 178.870 177.584 -1.202 0.000 1.183 354 A CA 1.633 53.237 52.037 -0.722 0.000 0.719 354 A CB -0.626 18.051 19.000 -0.538 0.000 0.771 354 A HN 0.564 nan 8.150 nan 0.000 0.484 355 K N -1.694 118.277 120.400 -0.716 0.000 2.274 355 K HA 0.136 4.455 4.320 -0.000 0.000 0.219 355 K C 1.908 178.353 176.600 -0.258 0.000 1.058 355 K CA 0.479 56.471 56.287 -0.492 0.000 0.920 355 K CB -0.452 31.946 32.500 -0.170 0.000 1.124 355 K HN 0.271 nan 8.250 nan 0.000 0.464 356 G N 2.108 110.826 108.800 -0.137 0.000 2.663 356 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.212 356 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.212 356 G C 0.206 174.901 174.900 -0.342 0.000 1.142 356 G CA 0.343 45.330 45.100 -0.188 0.000 0.762 356 G HN 0.035 nan 8.290 nan 0.000 0.551 357 L N 0.583 121.643 121.223 -0.271 0.000 2.315 357 L HA 0.298 4.638 4.340 -0.000 0.000 0.283 357 L C -1.681 175.262 176.870 0.121 0.000 1.089 357 L CA -1.814 52.935 54.840 -0.153 0.000 0.833 357 L CB 1.467 43.353 42.059 -0.287 0.000 1.170 357 L HN -0.169 nan 8.230 nan 0.000 0.442 358 P HA -0.068 nan 4.420 nan 0.000 0.191 358 P C 0.396 177.890 177.300 0.323 0.000 1.337 358 P CA 0.723 63.951 63.100 0.214 0.000 0.945 358 P CB -0.100 31.714 31.700 0.189 0.000 1.664 359 G N -1.885 107.104 108.800 0.315 0.000 4.120 359 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.195 359 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.195 359 G C 0.769 175.779 174.900 0.183 0.000 1.420 359 G CA -0.146 45.065 45.100 0.185 0.000 0.981 359 G HN 0.098 nan 8.290 nan 0.000 0.496 360 F N 3.157 123.223 119.950 0.192 0.000 2.240 360 F HA -0.314 4.213 4.527 0.000 0.000 0.294 360 F C 3.260 179.090 175.800 0.049 0.000 1.180 360 F CA 3.003 61.092 58.000 0.149 0.000 1.295 360 F CB -0.943 38.142 39.000 0.143 0.000 0.906 360 F HN 0.307 nan 8.300 nan 0.000 0.553 361 S N -0.342 115.505 115.700 0.245 0.000 2.426 361 S HA -0.426 4.044 4.470 -0.000 0.000 0.253 361 S C 1.915 176.516 174.600 0.000 0.000 1.104 361 S CA 2.132 60.390 58.200 0.097 0.000 1.158 361 S CB -1.136 62.118 63.200 0.090 0.000 1.043 361 S HN 0.510 nan 8.310 nan 0.000 0.443 362 K N 0.972 121.364 120.400 -0.013 0.000 2.052 362 K HA -0.067 4.253 4.320 -0.000 0.000 0.215 362 K C 1.139 177.674 176.600 -0.108 0.000 1.053 362 K CA 1.404 57.654 56.287 -0.063 0.000 0.934 362 K CB -0.652 31.799 32.500 -0.082 0.000 0.717 362 K HN 0.461 nan 8.250 nan 0.000 0.450 363 I N 1.762 122.228 120.570 -0.173 0.000 2.948 363 I HA -0.148 4.022 4.170 -0.000 0.000 0.290 363 I C 1.322 177.336 176.117 -0.172 0.000 1.226 363 I CA -0.040 61.131 61.300 -0.214 0.000 1.413 363 I CB 0.568 38.348 38.000 -0.367 0.000 1.352 363 I HN 0.335 nan 8.210 nan 0.000 0.597 364 S N 5.023 120.641 115.700 -0.137 0.000 2.611 364 S HA -0.021 4.449 4.470 -0.000 0.000 0.252 364 S C 0.746 175.281 174.600 -0.108 0.000 1.369 364 S CA -0.324 57.818 58.200 -0.098 0.000 0.975 364 S CB 0.852 64.006 63.200 -0.076 0.000 0.937 364 S HN 0.562 nan 8.310 nan 0.000 0.584 365 Q N 0.979 120.743 119.800 -0.061 0.000 1.447 365 Q HA 0.080 4.420 4.340 -0.000 0.000 0.583 365 Q C 2.541 178.518 176.000 -0.039 0.000 0.915 365 Q CA 1.291 57.072 55.803 -0.036 0.000 0.902 365 Q CB -1.537 27.194 28.738 -0.012 0.000 0.981 365 Q HN 0.807 nan 8.270 nan 0.000 0.359 366 S N 1.553 117.242 115.700 -0.019 0.000 2.434 366 S HA -0.213 4.257 4.470 -0.000 0.000 0.243 366 S C 1.502 176.087 174.600 -0.025 0.000 1.045 366 S CA 1.630 59.823 58.200 -0.012 0.000 1.019 366 S CB -0.386 62.811 63.200 -0.005 0.000 0.811 366 S HN 0.349 nan 8.310 nan 0.000 0.485 367 D N 1.125 121.495 120.400 -0.049 0.000 2.077 367 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 367 D C 2.312 178.562 176.300 -0.083 0.000 0.986 367 D CA 1.661 55.625 54.000 -0.060 0.000 0.829 367 D CB -0.447 40.306 40.800 -0.078 0.000 0.983 367 D HN 0.680 nan 8.370 nan 0.000 0.453 368 Q N 0.809 120.513 119.800 -0.160 0.000 2.045 368 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 368 Q C 2.510 178.476 176.000 -0.057 0.000 0.991 368 Q CA 1.829 57.474 55.803 -0.262 0.000 0.851 368 Q CB -1.045 27.355 28.738 -0.562 0.000 0.911 368 Q HN 0.521 nan 8.270 nan 0.000 0.418 369 I N 0.988 121.562 120.570 0.006 0.000 2.730 369 I HA -0.250 3.920 4.170 -0.000 0.000 0.266 369 I C 1.295 177.451 176.117 0.064 0.000 1.228 369 I CA 1.603 62.946 61.300 0.070 0.000 1.445 369 I CB -0.071 37.964 38.000 0.058 0.000 1.102 369 I HN 0.291 nan 8.210 nan 0.000 0.464 370 T N 1.259 115.835 114.554 0.037 0.000 2.852 370 T HA 0.028 4.378 4.350 -0.000 0.000 0.256 370 T C 1.841 176.579 174.700 0.064 0.000 1.038 370 T CA 1.015 63.140 62.100 0.041 0.000 1.141 370 T CB -0.111 68.769 68.868 0.019 0.000 0.869 370 T HN 0.317 nan 8.240 nan 0.000 0.439 371 L N 0.618 121.884 121.223 0.071 0.000 2.127 371 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 371 L C 2.195 179.159 176.870 0.157 0.000 1.089 371 L CA 1.236 56.148 54.840 0.120 0.000 0.757 371 L CB -0.477 41.678 42.059 0.159 0.000 0.899 371 L HN 0.298 nan 8.230 nan 0.000 0.434 372 L N -0.847 120.486 121.223 0.183 0.000 2.209 372 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 372 L C 2.503 179.448 176.870 0.125 0.000 1.094 372 L CA 1.002 55.941 54.840 0.165 0.000 0.790 372 L CB -0.312 41.860 42.059 0.188 0.000 0.932 372 L HN 0.092 nan 8.230 nan 0.000 0.447 373 K N 0.013 120.481 120.400 0.113 0.000 2.057 373 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 373 K C 2.136 178.829 176.600 0.154 0.000 1.050 373 K CA 1.361 57.728 56.287 0.133 0.000 0.935 373 K CB -0.279 32.278 32.500 0.095 0.000 0.715 373 K HN 0.304 nan 8.250 nan 0.000 0.439 374 A N 1.485 124.359 122.820 0.090 0.000 1.831 374 A HA -0.153 4.167 4.320 -0.000 0.000 0.213 374 A C 2.477 180.072 177.584 0.019 0.000 1.223 374 A CA 1.245 53.306 52.037 0.040 0.000 0.604 374 A CB -1.311 17.705 19.000 0.027 0.000 0.878 374 A HN 0.537 nan 8.150 nan 0.000 0.450 375 C N 0.728 120.046 119.300 0.030 0.000 2.375 375 C HA -0.201 4.259 4.460 -0.000 0.000 0.274 375 C C 3.208 178.202 174.990 0.007 0.000 1.190 375 C CA 2.593 61.613 59.018 0.003 0.000 1.775 375 C CB -1.559 26.189 27.740 0.014 0.000 2.067 375 C HN 0.777 nan 8.230 nan 0.000 0.463 376 S N 1.667 117.412 115.700 0.075 0.000 2.359 376 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 376 S C 2.027 176.702 174.600 0.126 0.000 1.035 376 S CA 2.866 61.146 58.200 0.134 0.000 1.018 376 S CB -1.238 62.105 63.200 0.237 0.000 0.876 376 S HN 1.086 nan 8.310 nan 0.000 0.448 377 S N 1.613 117.329 115.700 0.026 0.000 2.368 377 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 377 S C 1.795 176.214 174.600 -0.301 0.000 1.030 377 S CA 1.190 59.155 58.200 -0.392 0.000 0.999 377 S CB -0.770 61.852 63.200 -0.963 0.000 0.844 377 S HN 0.747 nan 8.310 nan 0.000 0.459 378 E N 0.820 120.890 120.200 -0.217 0.000 2.006 378 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 378 E C 2.233 178.736 176.600 -0.161 0.000 0.993 378 E CA 1.118 57.393 56.400 -0.209 0.000 0.808 378 E CB -0.623 28.979 29.700 -0.164 0.000 0.764 378 E HN 0.337 nan 8.360 nan 0.000 0.449 379 V N 1.334 121.183 119.914 -0.108 0.000 2.636 379 V HA -0.295 3.825 4.120 -0.000 0.000 0.258 379 V C 1.962 178.020 176.094 -0.060 0.000 1.092 379 V CA 1.588 63.833 62.300 -0.093 0.000 1.110 379 V CB -0.275 31.496 31.823 -0.087 0.000 0.685 379 V HN 0.358 nan 8.190 nan 0.000 0.481 380 M N -1.336 118.238 119.600 -0.044 0.000 2.200 380 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 380 M C 2.093 178.366 176.300 -0.044 0.000 1.066 380 M CA 1.727 57.029 55.300 0.004 0.000 1.127 380 M CB -0.091 32.538 32.600 0.048 0.000 1.379 380 M HN 0.356 nan 8.290 nan 0.000 0.420 381 M N 0.046 119.568 119.600 -0.130 0.000 2.117 381 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 381 M C 2.089 178.381 176.300 -0.012 0.000 1.065 381 M CA 1.526 56.725 55.300 -0.168 0.000 1.114 381 M CB -1.266 31.116 32.600 -0.364 0.000 1.361 381 M HN 0.333 nan 8.290 nan 0.000 0.408 382 L N -0.340 120.901 121.223 0.030 0.000 2.042 382 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 382 L C 2.884 179.888 176.870 0.223 0.000 1.076 382 L CA 1.205 56.147 54.840 0.170 0.000 0.749 382 L CB -0.704 41.385 42.059 0.049 0.000 0.893 382 L HN 0.290 nan 8.230 nan 0.000 0.432 383 R N -0.392 120.185 120.500 0.128 0.000 2.075 383 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 383 R C 2.227 178.426 176.300 -0.169 0.000 1.126 383 R CA 0.963 57.110 56.100 0.077 0.000 0.963 383 R CB -0.947 29.425 30.300 0.121 0.000 0.858 383 R HN 0.239 nan 8.270 nan 0.000 0.435 384 V N 1.449 121.258 119.914 -0.174 0.000 2.270 384 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 384 V C 2.540 178.461 176.094 -0.288 0.000 1.043 384 V CA 1.826 63.884 62.300 -0.403 0.000 1.014 384 V CB -0.914 30.747 31.823 -0.271 0.000 0.645 384 V HN 0.307 nan 8.190 nan 0.000 0.447 385 A N 0.130 122.891 122.820 -0.098 0.000 1.986 385 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 385 A C 2.237 179.763 177.584 -0.096 0.000 1.171 385 A CA 2.178 54.195 52.037 -0.032 0.000 0.640 385 A CB -0.601 18.486 19.000 0.145 0.000 0.811 385 A HN 0.428 nan 8.150 nan 0.000 0.451 386 R N -0.341 120.073 120.500 -0.145 0.000 2.241 386 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 386 R C 1.535 177.696 176.300 -0.231 0.000 1.101 386 R CA 1.175 57.119 56.100 -0.260 0.000 0.995 386 R CB -0.279 29.721 30.300 -0.500 0.000 0.870 386 R HN 0.418 nan 8.270 nan 0.000 0.463 387 R N -1.322 119.032 120.500 -0.243 0.000 2.265 387 R HA 0.031 4.371 4.340 -0.000 0.000 0.194 387 R C -0.013 176.187 176.300 -0.167 0.000 0.931 387 R CA -0.193 55.769 56.100 -0.231 0.000 1.032 387 R CB -1.006 29.083 30.300 -0.351 0.000 0.980 387 R HN 0.238 nan 8.270 nan 0.000 0.497 388 Y N 3.487 123.619 120.300 -0.280 0.000 2.847 388 Y HA -0.070 4.480 4.550 -0.000 0.000 0.370 388 Y C -0.056 175.603 175.900 -0.401 0.000 1.335 388 Y CA 0.258 58.182 58.100 -0.293 0.000 1.693 388 Y CB -0.417 37.875 38.460 -0.281 0.000 1.209 388 Y HN 0.296 nan 8.280 nan 0.000 0.517 389 D N 5.021 125.020 120.400 -0.668 0.000 2.343 389 D HA 0.475 5.115 4.640 -0.000 0.000 0.255 389 D C 1.046 176.831 176.300 -0.857 0.000 1.187 389 D CA 0.066 53.698 54.000 -0.613 0.000 0.875 389 D CB 1.314 41.909 40.800 -0.342 0.000 1.136 389 D HN 0.952 nan 8.370 nan 0.000 0.469 390 A N 1.614 124.052 122.820 -0.637 0.000 1.877 390 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 390 A C 2.706 180.175 177.584 -0.190 0.000 1.186 390 A CA 2.447 54.290 52.037 -0.324 0.000 0.620 390 A CB -0.756 18.313 19.000 0.116 0.000 0.822 390 A HN 1.428 nan 8.150 nan 0.000 0.443 391 A N -0.471 122.258 122.820 -0.152 0.000 1.903 391 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 391 A C 2.374 179.897 177.584 -0.102 0.000 1.191 391 A CA 2.991 54.973 52.037 -0.093 0.000 0.638 391 A CB -1.201 17.752 19.000 -0.079 0.000 0.823 391 A HN 0.860 nan 8.150 nan 0.000 0.451 392 T N -5.429 109.028 114.554 -0.161 0.000 3.015 392 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 392 T C 0.373 174.979 174.700 -0.157 0.000 1.057 392 T CA 0.904 62.924 62.100 -0.133 0.000 1.066 392 T CB 0.088 68.878 68.868 -0.130 0.000 0.959 392 T HN 0.426 nan 8.240 nan 0.000 0.488 393 D N 1.058 121.278 120.400 -0.300 0.000 2.800 393 D HA -0.122 4.518 4.640 -0.000 0.000 0.248 393 D C -0.438 175.725 176.300 -0.228 0.000 1.091 393 D CA 0.740 54.568 54.000 -0.287 0.000 0.746 393 D CB -1.346 39.439 40.800 -0.025 0.000 1.062 393 D HN 0.841 nan 8.370 nan 0.000 0.431 394 S N -2.231 113.218 115.700 -0.417 0.000 2.587 394 S HA 0.643 5.113 4.470 -0.000 0.000 0.269 394 S C -0.506 173.996 174.600 -0.163 0.000 1.154 394 S CA -0.886 57.218 58.200 -0.160 0.000 0.824 394 S CB 1.707 64.854 63.200 -0.089 0.000 1.118 394 S HN 0.277 nan 8.310 nan 0.000 0.462 395 V N 1.861 121.767 119.914 -0.013 0.000 2.488 395 V HA 0.321 4.441 4.120 -0.000 0.000 0.277 395 V C -0.277 175.824 176.094 0.011 0.000 1.046 395 V CA -0.279 62.017 62.300 -0.007 0.000 0.986 395 V CB 0.578 32.426 31.823 0.042 0.000 0.989 395 V HN 0.739 nan 8.190 nan 0.000 0.475 396 L N 5.941 127.142 121.223 -0.037 0.000 2.504 396 L HA 0.377 4.717 4.340 -0.000 0.000 0.249 396 L C -0.395 176.529 176.870 0.091 0.000 1.120 396 L CA -0.237 54.612 54.840 0.016 0.000 0.997 396 L CB 0.257 42.290 42.059 -0.043 0.000 1.349 396 L HN 0.508 nan 8.230 nan 0.000 0.439 397 F N 2.950 122.935 119.950 0.058 0.000 2.626 397 F HA 0.334 4.861 4.527 -0.000 0.000 0.353 397 F C 1.327 177.150 175.800 0.038 0.000 1.230 397 F CA -0.710 57.339 58.000 0.082 0.000 1.298 397 F CB -0.227 38.891 39.000 0.196 0.000 1.670 397 F HN 0.595 nan 8.300 nan 0.000 0.633 398 A N 2.934 125.905 122.820 0.251 0.000 2.798 398 A HA -0.370 3.950 4.320 -0.000 0.000 0.282 398 A C 1.414 179.046 177.584 0.080 0.000 1.464 398 A CA 1.053 53.160 52.037 0.117 0.000 0.844 398 A CB -2.721 16.326 19.000 0.080 0.000 1.006 398 A HN 0.876 nan 8.150 nan 0.000 0.577 399 N N -0.427 118.337 118.700 0.107 0.000 2.691 399 N HA -0.216 4.524 4.740 -0.000 0.000 0.257 399 N C 0.128 175.661 175.510 0.039 0.000 0.966 399 N CA 1.400 54.496 53.050 0.077 0.000 0.810 399 N CB -1.154 37.358 38.487 0.041 0.000 0.932 399 N HN 0.825 nan 8.380 nan 0.000 0.546 400 N N 0.143 118.854 118.700 0.019 0.000 2.235 400 N HA -0.037 4.703 4.740 -0.000 0.000 0.231 400 N C 0.858 176.344 175.510 -0.040 0.000 1.330 400 N CA -0.007 53.020 53.050 -0.037 0.000 0.898 400 N CB 0.174 38.601 38.487 -0.100 0.000 1.151 400 N HN 0.289 nan 8.380 nan 0.000 0.472 401 Q N 0.323 120.088 119.800 -0.058 0.000 2.515 401 Q HA 0.144 4.484 4.340 -0.000 0.000 0.214 401 Q C 1.307 177.251 176.000 -0.092 0.000 0.971 401 Q CA 0.099 55.876 55.803 -0.043 0.000 0.952 401 Q CB -0.760 27.955 28.738 -0.038 0.000 0.999 401 Q HN 0.611 nan 8.270 nan 0.000 0.524 402 A N 0.429 123.136 122.820 -0.187 0.000 2.573 402 A HA -0.216 4.104 4.320 -0.000 0.000 0.211 402 A C -0.078 177.270 177.584 -0.393 0.000 1.231 402 A CA 1.431 53.180 52.037 -0.481 0.000 0.977 402 A CB -0.804 17.859 19.000 -0.563 0.000 0.761 402 A HN 0.401 nan 8.150 nan 0.000 0.549 403 Y N -0.432 119.990 120.300 0.204 0.000 2.338 403 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 403 Y C 0.360 176.375 175.900 0.192 0.000 0.965 403 Y CA -0.177 58.105 58.100 0.303 0.000 1.208 403 Y CB 1.375 39.999 38.460 0.274 0.000 1.132 403 Y HN 0.571 nan 8.280 nan 0.000 0.469 404 T N -1.324 113.437 114.554 0.345 0.000 2.896 404 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 404 T C 0.588 175.404 174.700 0.194 0.000 1.108 404 T CA -1.154 61.063 62.100 0.196 0.000 1.004 404 T CB 2.097 71.044 68.868 0.133 0.000 1.159 404 T HN 0.681 nan 8.240 nan 0.000 0.499 405 R N 0.029 120.598 120.500 0.116 0.000 2.200 405 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 405 R C 0.883 177.268 176.300 0.141 0.000 1.127 405 R CA 1.697 57.864 56.100 0.111 0.000 0.989 405 R CB -0.306 30.036 30.300 0.070 0.000 0.869 405 R HN 0.707 nan 8.270 nan 0.000 0.459 406 D N -0.511 119.965 120.400 0.128 0.000 2.128 406 D HA -0.055 4.585 4.640 -0.000 0.000 0.213 406 D C 1.390 177.762 176.300 0.120 0.000 0.983 406 D CA 1.106 55.170 54.000 0.107 0.000 0.889 406 D CB -0.243 40.602 40.800 0.075 0.000 1.018 406 D HN 0.029 nan 8.370 nan 0.000 0.448 407 N N -0.514 118.253 118.700 0.111 0.000 2.064 407 N HA -0.252 4.488 4.740 -0.000 0.000 0.200 407 N C 1.716 177.264 175.510 0.063 0.000 1.028 407 N CA 1.304 54.395 53.050 0.069 0.000 0.880 407 N CB -0.575 37.937 38.487 0.042 0.000 1.062 407 N HN 0.225 nan 8.380 nan 0.000 0.454 408 Y N 0.679 121.019 120.300 0.068 0.000 2.181 408 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 408 Y C 2.648 178.600 175.900 0.087 0.000 1.179 408 Y CA 1.713 59.857 58.100 0.074 0.000 1.179 408 Y CB -0.169 38.331 38.460 0.066 0.000 0.973 408 Y HN 0.097 nan 8.280 nan 0.000 0.519 409 R N 0.264 120.885 120.500 0.201 0.000 2.073 409 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 409 R C 2.036 178.402 176.300 0.110 0.000 1.120 409 R CA 1.167 57.358 56.100 0.153 0.000 0.967 409 R CB 0.078 30.453 30.300 0.124 0.000 0.862 409 R HN 0.092 nan 8.270 nan 0.000 0.436 410 K N 0.399 120.850 120.400 0.085 0.000 2.057 410 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 410 K C 1.524 178.163 176.600 0.066 0.000 1.049 410 K CA 1.342 57.667 56.287 0.064 0.000 0.931 410 K CB -0.323 32.207 32.500 0.050 0.000 0.714 410 K HN 0.192 nan 8.250 nan 0.000 0.440 411 A N 0.824 123.682 122.820 0.062 0.000 2.346 411 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 411 A C 1.110 178.765 177.584 0.119 0.000 1.323 411 A CA 0.575 52.665 52.037 0.088 0.000 0.940 411 A CB -1.011 18.027 19.000 0.063 0.000 0.943 411 A HN 0.377 nan 8.150 nan 0.000 0.501 412 G N -0.584 108.286 108.800 0.116 0.000 2.296 412 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.282 412 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.282 412 G C 0.413 175.449 174.900 0.226 0.000 1.014 412 G CA 0.920 46.104 45.100 0.141 0.000 0.812 412 G HN 0.573 nan 8.290 nan 0.000 0.508 413 M N -0.268 119.489 119.600 0.261 0.000 2.869 413 M HA 0.457 4.936 4.480 -0.000 0.000 0.338 413 M C 2.100 178.642 176.300 0.403 0.000 1.227 413 M CA 0.214 55.753 55.300 0.399 0.000 0.946 413 M CB 0.525 33.267 32.600 0.237 0.000 1.299 413 M HN 0.294 nan 8.290 nan 0.000 0.518 414 A N 1.217 124.280 122.820 0.405 0.000 1.894 414 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 414 A C 1.859 179.634 177.584 0.317 0.000 1.237 414 A CA 2.565 54.794 52.037 0.321 0.000 0.660 414 A CB -1.064 18.081 19.000 0.241 0.000 0.835 414 A HN 0.742 nan 8.150 nan 0.000 0.461 415 Y N -0.381 119.968 120.300 0.082 0.000 2.274 415 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 415 Y C 2.033 177.963 175.900 0.051 0.000 1.145 415 Y CA 0.713 58.846 58.100 0.056 0.000 1.203 415 Y CB -1.656 36.830 38.460 0.045 0.000 0.984 415 Y HN 0.034 nan 8.280 nan 0.000 0.533 416 V N 0.922 120.447 119.914 -0.648 0.000 2.244 416 V HA -0.266 3.854 4.120 -0.000 0.000 0.244 416 V C 2.505 178.424 176.094 -0.292 0.000 1.042 416 V CA 1.912 63.901 62.300 -0.518 0.000 1.006 416 V CB -0.923 30.629 31.823 -0.451 0.000 0.641 416 V HN 0.429 nan 8.190 nan 0.000 0.446 417 I N 0.191 120.606 120.570 -0.259 0.000 2.236 417 I HA -0.236 3.934 4.170 -0.000 0.000 0.249 417 I C 2.449 178.472 176.117 -0.158 0.000 1.102 417 I CA 1.608 62.703 61.300 -0.343 0.000 1.365 417 I CB -0.499 37.352 38.000 -0.249 0.000 1.051 417 I HN 0.297 nan 8.210 nan 0.000 0.420 418 E N 0.637 120.793 120.200 -0.073 0.000 2.049 418 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 418 E C 1.944 178.537 176.600 -0.013 0.000 1.007 418 E CA 1.972 58.361 56.400 -0.018 0.000 0.809 418 E CB -0.520 29.190 29.700 0.016 0.000 0.749 418 E HN 0.555 nan 8.360 nan 0.000 0.450 419 D N 0.282 120.658 120.400 -0.040 0.000 2.117 419 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 419 D C 2.067 178.363 176.300 -0.008 0.000 0.987 419 D CA 0.496 54.494 54.000 -0.003 0.000 0.829 419 D CB -0.376 40.392 40.800 -0.053 0.000 0.961 419 D HN 0.070 nan 8.370 nan 0.000 0.460 420 L N 0.362 121.524 121.223 -0.103 0.000 1.990 420 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 420 L C 2.053 178.917 176.870 -0.010 0.000 1.072 420 L CA 1.541 56.313 54.840 -0.112 0.000 0.755 420 L CB -0.405 41.514 42.059 -0.234 0.000 0.889 420 L HN 0.049 nan 8.230 nan 0.000 0.432 421 L N -1.056 120.158 121.223 -0.014 0.000 2.187 421 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 421 L C 2.597 179.468 176.870 0.002 0.000 1.100 421 L CA 1.213 56.062 54.840 0.016 0.000 0.765 421 L CB -0.893 41.208 42.059 0.069 0.000 0.904 421 L HN 0.504 nan 8.230 nan 0.000 0.437 422 H N 0.270 119.313 119.070 -0.044 0.000 2.276 422 H HA -0.272 4.284 4.556 -0.000 0.000 0.301 422 H C 1.934 177.222 175.328 -0.066 0.000 1.073 422 H CA 1.779 57.798 56.048 -0.048 0.000 1.311 422 H CB -0.566 29.189 29.762 -0.011 0.000 1.379 422 H HN 0.286 nan 8.280 nan 0.000 0.494 423 F N 0.233 119.985 119.950 -0.330 0.000 2.494 423 F HA -0.120 4.407 4.527 0.000 0.000 0.298 423 F C 1.915 177.523 175.800 -0.321 0.000 1.106 423 F CA 1.009 58.775 58.000 -0.390 0.000 1.452 423 F CB -0.457 38.382 39.000 -0.267 0.000 1.085 423 F HN 0.281 nan 8.300 nan 0.000 0.569 424 C N 0.459 119.586 119.300 -0.289 0.000 2.505 424 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 424 C C 2.727 177.246 174.990 -0.785 0.000 1.316 424 C CA 0.539 59.253 59.018 -0.506 0.000 1.720 424 C CB -1.002 26.478 27.740 -0.433 0.000 2.050 424 C HN 0.434 nan 8.230 nan 0.000 0.493 425 R N 0.090 120.153 120.500 -0.729 0.000 2.073 425 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 425 R C 2.169 178.269 176.300 -0.334 0.000 1.134 425 R CA 1.876 57.657 56.100 -0.531 0.000 0.952 425 R CB -0.892 29.285 30.300 -0.206 0.000 0.850 425 R HN 0.508 nan 8.270 nan 0.000 0.433 426 C N 0.719 119.787 119.300 -0.387 0.000 2.385 426 C HA -0.181 4.279 4.460 -0.000 0.000 0.275 426 C C 2.703 177.447 174.990 -0.410 0.000 1.207 426 C CA 0.865 59.647 59.018 -0.392 0.000 1.760 426 C CB -0.706 26.723 27.740 -0.518 0.000 2.051 426 C HN 0.519 nan 8.230 nan 0.000 0.467 427 M N -1.222 118.035 119.600 -0.572 0.000 2.288 427 M HA -0.087 4.393 4.480 -0.000 0.000 0.266 427 M C 2.089 178.274 176.300 -0.192 0.000 1.072 427 M CA 1.379 56.414 55.300 -0.441 0.000 1.132 427 M CB -0.391 31.859 32.600 -0.583 0.000 1.386 427 M HN 0.551 nan 8.290 nan 0.000 0.432 428 Y N 0.780 120.892 120.300 -0.315 0.000 2.421 428 Y HA -0.170 4.380 4.550 -0.000 0.000 0.292 428 Y C 2.511 178.342 175.900 -0.114 0.000 1.136 428 Y CA 1.543 59.541 58.100 -0.172 0.000 1.255 428 Y CB -0.511 37.871 38.460 -0.129 0.000 0.991 428 Y HN 0.404 nan 8.280 nan 0.000 0.552 429 S N -0.562 115.011 115.700 -0.213 0.000 2.436 429 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 429 S C 1.729 176.207 174.600 -0.203 0.000 1.014 429 S CA 1.076 59.126 58.200 -0.252 0.000 0.950 429 S CB -0.694 62.407 63.200 -0.166 0.000 0.784 429 S HN 0.541 nan 8.310 nan 0.000 0.504 430 M N 0.943 120.447 119.600 -0.160 0.000 2.619 430 M HA 0.253 4.733 4.480 -0.000 0.000 0.251 430 M C -0.036 176.214 176.300 -0.083 0.000 1.106 430 M CA 0.234 55.465 55.300 -0.116 0.000 1.086 430 M CB -0.655 31.881 32.600 -0.107 0.000 1.465 430 M HN 0.116 nan 8.290 nan 0.000 0.506 431 M N 0.564 120.106 119.600 -0.098 0.000 2.350 431 M HA -0.160 4.320 4.480 -0.000 0.000 0.190 431 M C -0.541 175.806 176.300 0.078 0.000 0.710 431 M CA 1.101 56.377 55.300 -0.040 0.000 0.495 431 M CB -2.202 30.367 32.600 -0.051 0.000 1.136 431 M HN 0.441 nan 8.290 nan 0.000 0.901 432 M N 0.008 119.677 119.600 0.115 0.000 2.240 432 M HA 0.088 4.568 4.480 -0.000 0.000 0.333 432 M C 1.354 177.846 176.300 0.320 0.000 1.110 432 M CA 0.306 55.790 55.300 0.306 0.000 1.173 432 M CB 0.510 33.263 32.600 0.254 0.000 1.458 432 M HN 0.223 nan 8.290 nan 0.000 0.458 433 D N 0.800 121.439 120.400 0.398 0.000 2.080 433 D HA 0.034 4.674 4.640 -0.000 0.000 0.267 433 D C 0.439 176.774 176.300 0.058 0.000 1.165 433 D CA 0.705 54.709 54.000 0.006 0.000 0.982 433 D CB 0.308 40.842 40.800 -0.443 0.000 1.172 433 D HN 0.576 nan 8.370 nan 0.000 0.503 434 N N -1.674 117.034 118.700 0.012 0.000 2.317 434 N HA 0.048 4.788 4.740 -0.000 0.000 0.199 434 N C 1.427 176.980 175.510 0.073 0.000 1.145 434 N CA -0.045 53.048 53.050 0.072 0.000 0.882 434 N CB 0.797 39.315 38.487 0.053 0.000 1.113 434 N HN -0.016 nan 8.380 nan 0.000 0.486 435 V N 1.005 120.872 119.914 -0.078 0.000 2.407 435 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 435 V C 1.878 177.930 176.094 -0.070 0.000 1.041 435 V CA 1.493 63.656 62.300 -0.229 0.000 1.040 435 V CB -0.563 30.788 31.823 -0.787 0.000 0.671 435 V HN 0.336 nan 8.190 nan 0.000 0.455 436 H N -0.561 118.543 119.070 0.057 0.000 2.287 436 H HA -0.250 4.306 4.556 -0.000 0.000 0.292 436 H C 2.160 177.566 175.328 0.129 0.000 1.068 436 H CA 2.469 58.596 56.048 0.131 0.000 1.192 436 H CB -1.003 28.864 29.762 0.175 0.000 1.360 436 H HN 0.481 nan 8.280 nan 0.000 0.516 437 Y N 1.036 121.442 120.300 0.176 0.000 2.102 437 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 437 Y C 2.657 178.594 175.900 0.061 0.000 1.178 437 Y CA 2.031 60.181 58.100 0.083 0.000 1.146 437 Y CB -0.714 37.776 38.460 0.049 0.000 0.968 437 Y HN 0.248 nan 8.280 nan 0.000 0.504 438 A N 0.418 123.312 122.820 0.122 0.000 1.834 438 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 438 A C 2.344 179.966 177.584 0.064 0.000 1.203 438 A CA 2.136 54.224 52.037 0.085 0.000 0.621 438 A CB -1.386 17.714 19.000 0.167 0.000 0.841 438 A HN 0.542 nan 8.150 nan 0.000 0.446 439 L N -0.966 120.317 121.223 0.101 0.000 2.034 439 L HA -0.270 4.070 4.340 -0.000 0.000 0.217 439 L C 2.663 179.583 176.870 0.085 0.000 1.077 439 L CA 1.779 56.710 54.840 0.153 0.000 0.769 439 L CB -0.848 41.289 42.059 0.129 0.000 0.890 439 L HN 0.572 nan 8.230 nan 0.000 0.435 440 L N -0.413 120.825 121.223 0.025 0.000 1.989 440 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 440 L C 2.457 179.251 176.870 -0.127 0.000 1.071 440 L CA 2.366 57.183 54.840 -0.038 0.000 0.749 440 L CB -1.012 41.012 42.059 -0.058 0.000 0.890 440 L HN 0.122 nan 8.230 nan 0.000 0.431 441 T N 0.279 114.691 114.554 -0.237 0.000 2.635 441 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 441 T C 1.912 176.513 174.700 -0.164 0.000 1.040 441 T CA 1.888 63.845 62.100 -0.239 0.000 1.156 441 T CB -0.765 67.933 68.868 -0.283 0.000 0.863 441 T HN 0.602 nan 8.240 nan 0.000 0.430 442 A N 1.409 124.142 122.820 -0.145 0.000 1.883 442 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 442 A C 2.253 179.583 177.584 -0.423 0.000 1.186 442 A CA 1.564 53.352 52.037 -0.415 0.000 0.624 442 A CB -0.915 17.717 19.000 -0.614 0.000 0.822 442 A HN 0.593 nan 8.150 nan 0.000 0.444 443 I N -0.212 120.252 120.570 -0.177 0.000 2.657 443 I HA -0.202 3.968 4.170 -0.000 0.000 0.261 443 I C 1.981 178.057 176.117 -0.068 0.000 1.212 443 I CA 0.883 62.155 61.300 -0.046 0.000 1.453 443 I CB -0.388 37.640 38.000 0.048 0.000 1.092 443 I HN 0.156 nan 8.210 nan 0.000 0.452 444 V N 0.434 120.271 119.914 -0.129 0.000 2.599 444 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 444 V C 2.253 178.266 176.094 -0.134 0.000 1.046 444 V CA 1.038 63.274 62.300 -0.108 0.000 1.065 444 V CB -0.051 31.703 31.823 -0.115 0.000 0.703 444 V HN 0.181 nan 8.190 nan 0.000 0.464 445 I N 0.004 120.413 120.570 -0.269 0.000 2.127 445 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 445 I C 1.872 177.867 176.117 -0.202 0.000 1.075 445 I CA 2.047 63.147 61.300 -0.333 0.000 1.334 445 I CB -0.504 37.068 38.000 -0.712 0.000 1.040 445 I HN 0.221 nan 8.210 nan 0.000 0.405 446 F N -0.274 119.670 119.950 -0.009 0.000 2.769 446 F HA 0.123 4.650 4.527 -0.000 0.000 0.304 446 F C 1.465 177.268 175.800 0.006 0.000 1.158 446 F CA -0.447 57.556 58.000 0.005 0.000 1.398 446 F CB -0.324 38.668 39.000 -0.014 0.000 1.094 446 F HN -0.142 nan 8.300 nan 0.000 0.553 447 S N 1.389 117.156 115.700 0.111 0.000 2.549 447 S HA -0.108 4.362 4.470 -0.000 0.000 0.286 447 S C 0.149 174.795 174.600 0.077 0.000 1.314 447 S CA -0.604 57.638 58.200 0.068 0.000 1.062 447 S CB 0.069 63.278 63.200 0.016 0.000 0.865 447 S HN 0.321 nan 8.310 nan 0.000 0.498 448 D N 4.474 124.910 120.400 0.061 0.000 2.349 448 D HA -0.003 4.637 4.640 -0.000 0.000 0.266 448 D C 0.067 176.386 176.300 0.031 0.000 1.293 448 D CA -0.116 53.913 54.000 0.048 0.000 0.926 448 D CB 0.343 41.164 40.800 0.036 0.000 1.090 448 D HN 0.326 nan 8.370 nan 0.000 0.502 449 R N 4.043 124.562 120.500 0.033 0.000 2.553 449 R HA 0.453 4.793 4.340 -0.000 0.000 0.263 449 R C -2.000 174.309 176.300 0.016 0.000 1.066 449 R CA -1.939 54.174 56.100 0.023 0.000 1.135 449 R CB -0.128 30.190 30.300 0.029 0.000 1.148 449 R HN 0.468 nan 8.270 nan 0.000 0.558 450 P HA 0.171 nan 4.420 nan 0.000 0.287 450 P C 0.064 177.369 177.300 0.009 0.000 1.281 450 P CA -0.019 63.086 63.100 0.009 0.000 0.781 450 P CB 0.892 32.596 31.700 0.007 0.000 0.903 451 G N 2.527 111.331 108.800 0.006 0.000 2.164 451 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.212 451 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.212 451 G C -0.341 174.559 174.900 0.001 0.000 1.031 451 G CA -0.559 44.544 45.100 0.004 0.000 0.730 451 G HN 0.477 nan 8.290 nan 0.000 0.501 452 L N 0.136 121.358 121.223 -0.001 0.000 2.276 452 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 452 L C 1.712 178.573 176.870 -0.014 0.000 1.061 452 L CA -0.809 54.026 54.840 -0.008 0.000 0.807 452 L CB 1.260 43.316 42.059 -0.005 0.000 1.177 452 L HN 0.141 nan 8.230 nan 0.000 0.429 453 E N 2.100 122.287 120.200 -0.022 0.000 2.045 453 E HA -0.235 4.114 4.350 -0.000 0.000 0.212 453 E C 0.087 176.673 176.600 -0.024 0.000 1.039 453 E CA 1.876 58.261 56.400 -0.024 0.000 0.860 453 E CB 0.043 29.724 29.700 -0.032 0.000 0.776 453 E HN 0.560 nan 8.360 nan 0.000 0.467 454 Q N -0.767 119.013 119.800 -0.033 0.000 2.607 454 Q HA 0.275 4.614 4.340 -0.000 0.000 0.247 454 Q C -2.280 173.701 176.000 -0.032 0.000 1.033 454 Q CA -1.400 54.384 55.803 -0.032 0.000 0.769 454 Q CB 1.728 30.442 28.738 -0.040 0.000 1.169 454 Q HN 0.042 nan 8.270 nan 0.000 0.508 455 P HA -0.187 nan 4.420 nan 0.000 0.225 455 P C 1.158 178.450 177.300 -0.013 0.000 1.148 455 P CA 1.150 64.243 63.100 -0.012 0.000 0.779 455 P CB 0.317 32.016 31.700 -0.002 0.000 0.780 456 S N -1.047 114.643 115.700 -0.017 0.000 2.419 456 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 456 S C 1.780 176.363 174.600 -0.028 0.000 1.016 456 S CA 0.673 58.863 58.200 -0.016 0.000 0.974 456 S CB -1.309 61.881 63.200 -0.017 0.000 0.786 456 S HN 0.099 nan 8.310 nan 0.000 0.492 457 L N 1.814 123.008 121.223 -0.047 0.000 2.022 457 L HA 0.039 4.379 4.340 -0.000 0.000 0.204 457 L C 2.343 179.151 176.870 -0.104 0.000 1.076 457 L CA 1.484 56.277 54.840 -0.077 0.000 0.749 457 L CB -0.885 41.119 42.059 -0.093 0.000 0.903 457 L HN 0.267 nan 8.230 nan 0.000 0.439 458 V N 0.506 120.357 119.914 -0.105 0.000 2.660 458 V HA -0.301 3.819 4.120 -0.000 0.000 0.257 458 V C 2.403 178.471 176.094 -0.043 0.000 1.088 458 V CA 2.065 64.296 62.300 -0.116 0.000 1.106 458 V CB -0.864 30.947 31.823 -0.020 0.000 0.686 458 V HN 0.567 nan 8.190 nan 0.000 0.481 459 E N -0.215 119.978 120.200 -0.012 0.000 2.371 459 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 459 E C 2.057 178.682 176.600 0.041 0.000 1.012 459 E CA 0.511 56.929 56.400 0.030 0.000 0.860 459 E CB 0.125 29.841 29.700 0.027 0.000 0.811 459 E HN 0.690 nan 8.360 nan 0.000 0.502 460 E N 0.084 120.290 120.200 0.010 0.000 2.276 460 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 460 E C 1.957 178.594 176.600 0.062 0.000 0.983 460 E CA 0.207 56.624 56.400 0.029 0.000 0.861 460 E CB 0.320 30.014 29.700 -0.011 0.000 0.817 460 E HN 0.381 nan 8.360 nan 0.000 0.485 461 I N 1.392 121.962 120.570 0.001 0.000 2.130 461 I HA -0.268 3.902 4.170 -0.000 0.000 0.232 461 I C 2.816 179.090 176.117 0.263 0.000 1.064 461 I CA 0.998 62.309 61.300 0.017 0.000 1.338 461 I CB -0.501 37.253 38.000 -0.410 0.000 1.084 461 I HN 0.034 nan 8.210 nan 0.000 0.404 462 Q N 1.344 121.273 119.800 0.214 0.000 2.290 462 Q HA -0.304 4.036 4.340 -0.000 0.000 0.211 462 Q C 2.264 178.465 176.000 0.334 0.000 0.991 462 Q CA 1.892 57.915 55.803 0.366 0.000 0.893 462 Q CB -0.216 28.692 28.738 0.283 0.000 0.913 462 Q HN 0.376 nan 8.270 nan 0.000 0.428 463 R N -0.976 119.679 120.500 0.257 0.000 2.193 463 R HA -0.137 4.203 4.340 -0.000 0.000 0.213 463 R C 1.931 178.386 176.300 0.257 0.000 1.055 463 R CA 0.688 56.922 56.100 0.223 0.000 0.995 463 R CB -0.196 30.202 30.300 0.163 0.000 0.893 463 R HN 0.275 nan 8.270 nan 0.000 0.459 464 Y N 0.756 121.145 120.300 0.149 0.000 2.060 464 Y HA -0.252 4.298 4.550 0.000 0.000 0.276 464 Y C 1.543 177.475 175.900 0.053 0.000 1.127 464 Y CA 1.466 59.601 58.100 0.059 0.000 1.104 464 Y CB -1.139 37.324 38.460 0.004 0.000 0.983 464 Y HN -0.016 nan 8.280 nan 0.000 0.483 465 Y N 0.053 120.362 120.300 0.015 0.000 1.997 465 Y HA -0.384 4.166 4.550 -0.000 0.000 0.265 465 Y C 2.781 178.682 175.900 0.001 0.000 1.193 465 Y CA 2.141 60.226 58.100 -0.024 0.000 1.106 465 Y CB -1.186 37.346 38.460 0.120 0.000 0.940 465 Y HN 0.130 nan 8.280 nan 0.000 0.494 466 L N -0.148 121.234 121.223 0.265 0.000 2.151 466 L HA -0.340 4.000 4.340 -0.000 0.000 0.215 466 L C 2.123 179.096 176.870 0.171 0.000 1.084 466 L CA 1.867 56.858 54.840 0.251 0.000 0.764 466 L CB -0.469 41.743 42.059 0.255 0.000 0.891 466 L HN 0.371 nan 8.230 nan 0.000 0.435 467 N N -1.317 117.413 118.700 0.051 0.000 2.333 467 N HA -0.120 4.620 4.740 -0.000 0.000 0.178 467 N C 1.610 177.062 175.510 -0.096 0.000 1.018 467 N CA 1.426 54.461 53.050 -0.025 0.000 0.882 467 N CB 0.124 38.608 38.487 -0.005 0.000 0.984 467 N HN 0.107 nan 8.380 nan 0.000 0.434 468 T N 0.572 115.033 114.554 -0.154 0.000 2.746 468 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 468 T C 1.709 176.407 174.700 -0.003 0.000 1.039 468 T CA 1.094 63.107 62.100 -0.144 0.000 1.142 468 T CB -0.353 68.346 68.868 -0.280 0.000 0.866 468 T HN 0.238 nan 8.240 nan 0.000 0.444 469 L N 1.156 122.412 121.223 0.056 0.000 2.275 469 L HA 0.116 4.456 4.340 -0.000 0.000 0.215 469 L C 2.323 179.260 176.870 0.112 0.000 1.119 469 L CA 1.473 56.428 54.840 0.192 0.000 0.790 469 L CB -0.398 41.837 42.059 0.293 0.000 0.919 469 L HN 0.060 nan 8.230 nan 0.000 0.443 470 R N -1.007 119.385 120.500 -0.180 0.000 2.057 470 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 470 R C 1.943 178.081 176.300 -0.269 0.000 1.136 470 R CA 1.546 57.276 56.100 -0.615 0.000 0.968 470 R CB -0.324 29.451 30.300 -0.875 0.000 0.863 470 R HN 0.313 nan 8.270 nan 0.000 0.433 471 V N 1.040 120.869 119.914 -0.141 0.000 2.490 471 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 471 V C 2.050 178.135 176.094 -0.014 0.000 1.061 471 V CA 1.758 64.016 62.300 -0.071 0.000 1.064 471 V CB -0.856 30.941 31.823 -0.043 0.000 0.670 471 V HN 0.384 nan 8.190 nan 0.000 0.461 472 Y N 2.083 122.345 120.300 -0.063 0.000 2.109 472 Y HA -0.196 4.353 4.550 -0.000 0.000 0.281 472 Y C 2.346 178.254 175.900 0.015 0.000 1.113 472 Y CA 1.966 60.057 58.100 -0.015 0.000 1.098 472 Y CB -0.514 37.954 38.460 0.013 0.000 0.996 472 Y HN 0.315 nan 8.280 nan 0.000 0.485 473 I N -0.392 120.189 120.570 0.019 0.000 2.623 473 I HA -0.223 3.947 4.170 -0.000 0.000 0.261 473 I C 1.895 177.953 176.117 -0.099 0.000 1.204 473 I CA 1.479 62.769 61.300 -0.018 0.000 1.444 473 I CB -1.012 37.083 38.000 0.158 0.000 1.094 473 I HN 0.368 nan 8.210 nan 0.000 0.451 474 L N 0.223 121.377 121.223 -0.115 0.000 2.044 474 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 474 L C 2.319 179.128 176.870 -0.102 0.000 1.075 474 L CA 1.554 56.333 54.840 -0.102 0.000 0.747 474 L CB -0.491 41.507 42.059 -0.101 0.000 0.903 474 L HN 0.299 nan 8.230 nan 0.000 0.435 475 N N -0.634 117.990 118.700 -0.127 0.000 2.135 475 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 475 N C 1.725 177.147 175.510 -0.146 0.000 1.027 475 N CA 0.828 53.808 53.050 -0.116 0.000 0.849 475 N CB -0.179 38.243 38.487 -0.109 0.000 1.002 475 N HN 0.191 nan 8.380 nan 0.000 0.425 476 Q N 0.021 119.672 119.800 -0.249 0.000 2.217 476 Q HA -0.114 4.226 4.340 -0.000 0.000 0.209 476 Q C 0.275 176.202 176.000 -0.123 0.000 0.988 476 Q CA 1.277 56.934 55.803 -0.243 0.000 0.878 476 Q CB -0.195 28.298 28.738 -0.408 0.000 0.909 476 Q HN 0.408 nan 8.270 nan 0.000 0.424 477 N N -0.677 117.965 118.700 -0.096 0.000 2.238 477 N HA 0.028 4.768 4.740 -0.000 0.000 0.222 477 N C -0.672 174.811 175.510 -0.046 0.000 1.133 477 N CA 0.063 53.081 53.050 -0.053 0.000 0.854 477 N CB 0.886 39.353 38.487 -0.033 0.000 1.041 477 N HN -0.027 nan 8.380 nan 0.000 0.510 478 S N 1.069 116.736 115.700 -0.054 0.000 3.336 478 S HA -0.308 4.162 4.470 -0.000 0.000 0.362 478 S C 1.001 175.581 174.600 -0.034 0.000 0.941 478 S CA 0.520 58.695 58.200 -0.042 0.000 1.297 478 S CB -1.588 61.592 63.200 -0.034 0.000 0.915 478 S HN 0.741 nan 8.310 nan 0.000 0.527 479 A N 0.194 122.992 122.820 -0.037 0.000 2.869 479 A HA -0.228 4.092 4.320 -0.000 0.000 0.272 479 A C 1.324 178.894 177.584 -0.022 0.000 1.332 479 A CA 2.222 54.241 52.037 -0.030 0.000 0.939 479 A CB -2.919 16.065 19.000 -0.025 0.000 1.018 479 A HN 2.549 nan 8.150 nan 0.000 0.696 480 S N -0.996 114.692 115.700 -0.020 0.000 2.617 480 S HA 0.500 4.970 4.470 -0.000 0.000 0.255 480 S C -0.890 173.705 174.600 -0.009 0.000 1.318 480 S CA -0.219 57.973 58.200 -0.013 0.000 0.978 480 S CB 0.404 63.596 63.200 -0.012 0.000 0.961 480 S HN 0.169 nan 8.310 nan 0.000 0.582 481 P HA 0.204 nan 4.420 nan 0.000 0.222 481 P C 2.101 179.407 177.300 0.010 0.000 1.157 481 P CA 1.414 64.516 63.100 0.003 0.000 0.816 481 P CB -0.292 31.410 31.700 0.004 0.000 0.813 482 R N 1.022 121.525 120.500 0.006 0.000 2.165 482 R HA -0.289 4.051 4.340 -0.000 0.000 0.254 482 R C 2.272 178.585 176.300 0.022 0.000 1.153 482 R CA 2.779 58.885 56.100 0.009 0.000 0.971 482 R CB -2.511 27.790 30.300 0.002 0.000 0.878 482 R HN 0.502 nan 8.270 nan 0.000 0.449 483 S N 0.284 115.994 115.700 0.018 0.000 2.393 483 S HA -0.219 4.251 4.470 -0.000 0.000 0.235 483 S C 2.444 177.096 174.600 0.088 0.000 1.061 483 S CA 2.542 60.761 58.200 0.031 0.000 1.129 483 S CB -1.081 62.116 63.200 -0.005 0.000 1.011 483 S HN 1.378 nan 8.310 nan 0.000 0.436 484 A N 1.421 124.293 122.820 0.087 0.000 1.917 484 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 484 A C 2.501 180.168 177.584 0.138 0.000 1.182 484 A CA 1.995 54.125 52.037 0.155 0.000 0.633 484 A CB -1.286 17.776 19.000 0.103 0.000 0.819 484 A HN 0.547 nan 8.150 nan 0.000 0.448 485 V N 0.056 120.013 119.914 0.071 0.000 2.343 485 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 485 V C 2.421 178.531 176.094 0.026 0.000 1.051 485 V CA 2.013 64.333 62.300 0.033 0.000 1.036 485 V CB -0.583 31.247 31.823 0.012 0.000 0.654 485 V HN 0.587 nan 8.190 nan 0.000 0.451 486 I N -1.018 119.579 120.570 0.045 0.000 2.179 486 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 486 I C 2.333 178.480 176.117 0.050 0.000 1.088 486 I CA 1.851 63.163 61.300 0.019 0.000 1.357 486 I CB -0.396 37.617 38.000 0.022 0.000 1.051 486 I HN 0.340 nan 8.210 nan 0.000 0.409 487 F N 1.806 121.729 119.950 -0.046 0.000 2.134 487 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 487 F C 2.263 178.048 175.800 -0.025 0.000 1.097 487 F CA 1.422 59.406 58.000 -0.026 0.000 1.264 487 F CB -1.026 37.976 39.000 0.002 0.000 1.001 487 F HN -0.026 nan 8.300 nan 0.000 0.479 488 G N 0.385 109.133 108.800 -0.086 0.000 2.459 488 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 488 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 488 G C 1.769 176.568 174.900 -0.168 0.000 1.183 488 G CA 0.922 45.917 45.100 -0.174 0.000 0.776 488 G HN 0.370 nan 8.290 nan 0.000 0.552 489 K N 0.014 120.350 120.400 -0.107 0.000 2.218 489 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 489 K C 2.355 178.883 176.600 -0.120 0.000 1.046 489 K CA 0.906 57.132 56.287 -0.101 0.000 0.933 489 K CB -0.213 32.236 32.500 -0.085 0.000 0.728 489 K HN 0.387 nan 8.250 nan 0.000 0.454 490 I N 0.945 121.428 120.570 -0.146 0.000 2.141 490 I HA -0.266 3.904 4.170 -0.000 0.000 0.236 490 I C 2.159 178.183 176.117 -0.156 0.000 1.071 490 I CA 1.204 62.423 61.300 -0.134 0.000 1.345 490 I CB -0.456 37.480 38.000 -0.108 0.000 1.066 490 I HN 0.080 nan 8.210 nan 0.000 0.406 491 L N 0.985 122.051 121.223 -0.262 0.000 2.263 491 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 491 L C 2.550 179.337 176.870 -0.138 0.000 1.111 491 L CA 1.322 56.029 54.840 -0.221 0.000 0.773 491 L CB -1.189 40.675 42.059 -0.326 0.000 0.906 491 L HN 0.376 nan 8.230 nan 0.000 0.439 492 G N -0.088 108.634 108.800 -0.131 0.000 2.470 492 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.220 492 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.220 492 G C 1.594 176.461 174.900 -0.055 0.000 1.121 492 G CA 0.363 45.410 45.100 -0.087 0.000 0.766 492 G HN 0.296 nan 8.290 nan 0.000 0.553 493 I N -0.422 120.119 120.570 -0.049 0.000 2.193 493 I HA -0.064 4.106 4.170 -0.000 0.000 0.240 493 I C 2.597 178.724 176.117 0.017 0.000 1.084 493 I CA 0.336 61.641 61.300 0.009 0.000 1.365 493 I CB -0.209 37.803 38.000 0.019 0.000 1.064 493 I HN 0.098 nan 8.210 nan 0.000 0.410 494 L N 0.577 121.787 121.223 -0.021 0.000 2.085 494 L HA -0.369 3.971 4.340 -0.000 0.000 0.218 494 L C 2.698 179.546 176.870 -0.036 0.000 1.080 494 L CA 2.561 57.381 54.840 -0.034 0.000 0.776 494 L CB -0.753 41.277 42.059 -0.048 0.000 0.891 494 L HN 0.333 nan 8.230 nan 0.000 0.437 495 T N -2.380 112.154 114.554 -0.034 0.000 2.821 495 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 495 T C 1.762 176.443 174.700 -0.032 0.000 1.046 495 T CA 1.540 63.620 62.100 -0.033 0.000 1.139 495 T CB -0.071 68.778 68.868 -0.032 0.000 0.871 495 T HN 0.312 nan 8.240 nan 0.000 0.454 496 E N 0.240 120.435 120.200 -0.008 0.000 2.285 496 E HA 0.214 4.564 4.350 -0.000 0.000 0.194 496 E C 1.892 178.435 176.600 -0.094 0.000 0.997 496 E CA 0.192 56.590 56.400 -0.004 0.000 0.845 496 E CB -0.280 29.474 29.700 0.088 0.000 0.782 496 E HN 0.533 nan 8.360 nan 0.000 0.491 497 I N 0.361 120.871 120.570 -0.100 0.000 2.493 497 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 497 I C 1.666 177.662 176.117 -0.202 0.000 1.160 497 I CA 0.735 61.903 61.300 -0.219 0.000 1.445 497 I CB 0.110 38.037 38.000 -0.122 0.000 1.086 497 I HN 0.079 nan 8.210 nan 0.000 0.433 498 R N -0.308 120.113 120.500 -0.132 0.000 2.115 498 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 498 R C 2.114 178.339 176.300 -0.125 0.000 1.100 498 R CA 1.217 57.247 56.100 -0.116 0.000 0.980 498 R CB -1.034 29.221 30.300 -0.076 0.000 0.875 498 R HN 0.277 nan 8.270 nan 0.000 0.445 499 T N 1.699 116.180 114.554 -0.121 0.000 2.777 499 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 499 T C 1.795 176.404 174.700 -0.153 0.000 1.040 499 T CA 0.782 62.816 62.100 -0.109 0.000 1.141 499 T CB -0.081 68.738 68.868 -0.081 0.000 0.868 499 T HN -0.035 nan 8.240 nan 0.000 0.444 500 L N 0.966 122.054 121.223 -0.225 0.000 2.093 500 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 500 L C 2.676 179.370 176.870 -0.293 0.000 1.085 500 L CA 1.562 56.226 54.840 -0.292 0.000 0.755 500 L CB -1.167 40.614 42.059 -0.463 0.000 0.904 500 L HN 0.332 nan 8.230 nan 0.000 0.435 501 G N -1.418 107.212 108.800 -0.282 0.000 2.418 501 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 501 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 501 G C 1.688 176.438 174.900 -0.251 0.000 1.158 501 G CA 0.965 45.889 45.100 -0.292 0.000 0.771 501 G HN 0.337 nan 8.290 nan 0.000 0.545 502 M N -0.474 119.020 119.600 -0.177 0.000 2.334 502 M HA 0.132 4.612 4.480 -0.000 0.000 0.266 502 M C 2.583 178.815 176.300 -0.113 0.000 1.082 502 M CA 0.774 55.998 55.300 -0.127 0.000 1.141 502 M CB 0.100 32.649 32.600 -0.085 0.000 1.380 502 M HN 0.260 nan 8.290 nan 0.000 0.440 503 Q N 0.178 119.902 119.800 -0.125 0.000 2.234 503 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 503 Q C 1.599 177.534 176.000 -0.108 0.000 0.980 503 Q CA 1.636 57.381 55.803 -0.096 0.000 0.869 503 Q CB -0.149 28.523 28.738 -0.111 0.000 0.912 503 Q HN 0.666 nan 8.270 nan 0.000 0.436 504 N N -1.018 117.574 118.700 -0.180 0.000 2.047 504 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 504 N C 1.730 177.159 175.510 -0.134 0.000 1.055 504 N CA 1.374 54.289 53.050 -0.225 0.000 0.847 504 N CB -0.021 38.206 38.487 -0.433 0.000 1.038 504 N HN 0.043 nan 8.380 nan 0.000 0.427 505 S N 1.181 116.799 115.700 -0.136 0.000 2.381 505 S HA -0.168 4.302 4.470 -0.000 0.000 0.230 505 S C 1.458 176.068 174.600 0.018 0.000 1.052 505 S CA 1.466 59.651 58.200 -0.025 0.000 1.068 505 S CB -0.618 62.569 63.200 -0.021 0.000 0.918 505 S HN 0.449 nan 8.310 nan 0.000 0.448 506 N N 0.531 119.231 118.700 0.001 0.000 2.443 506 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 506 N C 1.442 176.987 175.510 0.058 0.000 1.037 506 N CA 0.759 53.827 53.050 0.029 0.000 0.896 506 N CB -0.333 38.168 38.487 0.023 0.000 0.959 506 N HN 0.411 nan 8.380 nan 0.000 0.442 507 M N -0.150 119.482 119.600 0.053 0.000 2.248 507 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 507 M C 1.925 178.301 176.300 0.128 0.000 1.079 507 M CA 1.025 56.384 55.300 0.097 0.000 1.150 507 M CB -0.372 32.270 32.600 0.069 0.000 1.366 507 M HN 0.062 nan 8.290 nan 0.000 0.433 508 C N 0.337 119.716 119.300 0.132 0.000 2.386 508 C HA -0.174 4.286 4.460 -0.000 0.000 0.279 508 C C 2.454 177.523 174.990 0.131 0.000 1.208 508 C CA 1.009 60.131 59.018 0.172 0.000 1.747 508 C CB -1.355 26.510 27.740 0.208 0.000 2.046 508 C HN 0.637 nan 8.230 nan 0.000 0.453 509 I N 1.321 121.953 120.570 0.103 0.000 2.227 509 I HA -0.245 3.925 4.170 -0.000 0.000 0.250 509 I C 2.694 178.857 176.117 0.077 0.000 1.087 509 I CA 2.149 63.496 61.300 0.079 0.000 1.352 509 I CB -0.716 37.321 38.000 0.061 0.000 1.043 509 I HN 0.426 nan 8.210 nan 0.000 0.425 510 S N -0.385 115.369 115.700 0.090 0.000 2.371 510 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 510 S C 2.043 176.697 174.600 0.089 0.000 1.029 510 S CA 0.829 59.081 58.200 0.086 0.000 0.978 510 S CB -0.239 63.025 63.200 0.107 0.000 0.833 510 S HN 0.422 nan 8.310 nan 0.000 0.466 511 L N 1.207 122.502 121.223 0.120 0.000 2.156 511 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 511 L C 2.770 179.684 176.870 0.072 0.000 1.095 511 L CA 1.243 56.153 54.840 0.117 0.000 0.770 511 L CB -0.518 41.665 42.059 0.207 0.000 0.914 511 L HN 0.360 nan 8.230 nan 0.000 0.439 512 K N 1.478 121.927 120.400 0.081 0.000 2.032 512 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 512 K C 1.262 177.883 176.600 0.034 0.000 1.048 512 K CA 1.447 57.768 56.287 0.057 0.000 0.927 512 K CB -0.086 32.453 32.500 0.065 0.000 0.712 512 K HN 0.294 nan 8.250 nan 0.000 0.441 513 L N -0.838 120.406 121.223 0.035 0.000 3.036 513 L HA 0.360 4.700 4.340 -0.000 0.000 0.237 513 L C 0.304 177.184 176.870 0.016 0.000 1.319 513 L CA 0.350 55.203 54.840 0.022 0.000 1.112 513 L CB 0.677 42.750 42.059 0.023 0.000 1.480 513 L HN -0.090 nan 8.230 nan 0.000 0.506 514 K N 0.715 121.122 120.400 0.011 0.000 2.665 514 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 514 K C -0.321 176.269 176.600 -0.017 0.000 1.135 514 K CA -0.555 55.734 56.287 0.003 0.000 1.089 514 K CB 0.262 32.771 32.500 0.016 0.000 0.817 514 K HN 0.403 nan 8.250 nan 0.000 0.506 515 N N 2.232 120.921 118.700 -0.019 0.000 2.438 515 N HA -0.185 4.555 4.740 -0.000 0.000 0.295 515 N C -1.717 173.746 175.510 -0.078 0.000 1.416 515 N CA 0.851 53.878 53.050 -0.038 0.000 0.646 515 N CB 0.025 38.491 38.487 -0.035 0.000 0.955 515 N HN 0.252 nan 8.380 nan 0.000 0.502 516 R N 0.569 121.011 120.500 -0.096 0.000 2.710 516 R HA 0.584 4.924 4.340 -0.000 0.000 0.270 516 R C -0.366 175.824 176.300 -0.183 0.000 1.021 516 R CA -0.413 55.559 56.100 -0.213 0.000 0.889 516 R CB 0.470 30.605 30.300 -0.276 0.000 1.243 516 R HN 0.336 nan 8.270 nan 0.000 0.464 517 K N 1.683 121.907 120.400 -0.293 0.000 2.278 517 K HA 0.257 4.577 4.320 -0.000 0.000 0.237 517 K C 0.114 176.742 176.600 0.045 0.000 1.229 517 K CA 0.047 56.260 56.287 -0.122 0.000 1.155 517 K CB -0.729 31.703 32.500 -0.112 0.000 1.590 517 K HN 0.472 nan 8.250 nan 0.000 0.290 518 L N 2.556 123.838 121.223 0.098 0.000 2.260 518 L HA 0.348 4.688 4.340 -0.000 0.000 0.289 518 L C -2.236 174.707 176.870 0.121 0.000 1.057 518 L CA -1.996 52.965 54.840 0.202 0.000 0.811 518 L CB 1.639 43.816 42.059 0.196 0.000 1.184 518 L HN 0.325 nan 8.230 nan 0.000 0.429 519 P HA 0.024 nan 4.420 nan 0.000 0.261 519 P C -2.183 175.161 177.300 0.074 0.000 1.173 519 P CA -0.720 62.435 63.100 0.091 0.000 0.760 519 P CB 0.129 31.892 31.700 0.105 0.000 0.783 520 P HA -0.150 nan 4.420 nan 0.000 0.231 520 P C 0.675 178.041 177.300 0.110 0.000 1.154 520 P CA 0.793 63.931 63.100 0.064 0.000 0.762 520 P CB -0.253 31.477 31.700 0.050 0.000 0.790 521 F N -0.236 119.660 119.950 -0.090 0.000 2.243 521 F HA 0.062 4.589 4.527 -0.000 0.000 0.287 521 F C 1.835 177.484 175.800 -0.251 0.000 1.067 521 F CA 0.852 58.769 58.000 -0.139 0.000 1.304 521 F CB -0.853 38.069 39.000 -0.130 0.000 1.087 521 F HN -0.274 nan 8.300 nan 0.000 0.513 522 L N 0.673 121.693 121.223 -0.339 0.000 1.961 522 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 522 L C 2.554 179.171 176.870 -0.420 0.000 1.072 522 L CA 2.065 56.480 54.840 -0.708 0.000 0.749 522 L CB -1.377 40.394 42.059 -0.481 0.000 0.889 522 L HN 0.240 nan 8.230 nan 0.000 0.432 523 E N 0.693 120.811 120.200 -0.138 0.000 2.208 523 E HA -0.342 4.008 4.350 -0.000 0.000 0.202 523 E C 1.773 178.340 176.600 -0.056 0.000 1.014 523 E CA 1.856 58.238 56.400 -0.031 0.000 0.819 523 E CB -0.253 29.456 29.700 0.016 0.000 0.735 523 E HN 0.571 nan 8.360 nan 0.000 0.469 524 E N 1.181 121.319 120.200 -0.104 0.000 1.997 524 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 524 E C 2.030 178.546 176.600 -0.140 0.000 0.990 524 E CA 1.530 57.883 56.400 -0.079 0.000 0.845 524 E CB -0.287 29.396 29.700 -0.028 0.000 0.795 524 E HN 0.236 nan 8.360 nan 0.000 0.479 525 I N 0.419 120.793 120.570 -0.326 0.000 2.094 525 I HA -0.301 3.869 4.170 -0.000 0.000 0.236 525 I C 1.223 177.282 176.117 -0.096 0.000 1.016 525 I CA 1.539 62.631 61.300 -0.347 0.000 1.294 525 I CB -1.451 36.074 38.000 -0.791 0.000 1.006 525 I HN 0.440 nan 8.210 nan 0.000 0.397 526 W N 3.095 124.336 121.300 -0.098 0.000 2.269 526 W HA 0.227 4.887 4.660 -0.000 0.000 0.402 526 W C 0.281 176.780 176.519 -0.032 0.000 0.654 526 W CA -1.890 55.419 57.345 -0.059 0.000 2.299 526 W CB -1.937 27.487 29.460 -0.061 0.000 1.621 526 W HN 0.327 nan 8.180 nan 0.000 0.677 527 D N 0.433 120.900 120.400 0.113 0.000 2.777 527 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 527 D C 0.057 176.412 176.300 0.093 0.000 1.153 527 D CA 0.806 54.851 54.000 0.075 0.000 0.846 527 D CB 0.641 41.471 40.800 0.051 0.000 1.209 527 D HN 0.181 nan 8.370 nan 0.000 0.517 528 V N 0.000 119.958 119.914 0.073 0.000 2.409 528 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 528 V CA 0.000 62.342 62.300 0.070 0.000 1.235 528 V CB 0.000 31.876 31.823 0.088 0.000 1.184 528 V HN 0.000 nan 8.190 nan 0.000 0.556