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 1q40_1_D DATA FIRST_RESID 304 DATA SEQUENCE DSRNLATNFI ANYLKLWDAN RSELXILYQN ESQFSXQVDS SHPHLXXXXX DATA SEQUENCE XXXSGSTDFG YYLNNSRNLT RVSSIKARXA KLSIGQEQIY KSFQQLPKTR DATA SEQUENCE HDIIATPELF SXEVYKFPTL NGIXITLHGS FDEVAQPEVD GSXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXKRIPLSKK SFDRTFVVIP GPXXSXIVAS DTLLIRPYTS DATA SEQUENCE DFPWK 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 304 D HA 0.000 nan 4.640 nan 0.000 0.175 304 D C 0.000 176.296 176.300 -0.007 0.000 2.045 304 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 304 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 305 S N 0.713 116.409 115.700 -0.006 0.000 2.387 305 S HA -0.130 4.339 4.470 -0.001 0.000 0.226 305 S C 1.921 176.514 174.600 -0.013 0.000 1.026 305 S CA 1.293 59.485 58.200 -0.014 0.000 0.972 305 S CB 0.313 63.508 63.200 -0.008 0.000 0.814 305 S HN 0.126 nan 8.310 nan 0.000 0.477 306 R N 2.158 122.658 120.500 -0.000 0.000 2.090 306 R HA 0.144 4.484 4.340 -0.001 0.000 0.228 306 R C 1.828 178.130 176.300 0.003 0.000 1.110 306 R CA 1.684 57.787 56.100 0.005 0.000 0.973 306 R CB -0.820 29.486 30.300 0.011 0.000 0.869 306 R HN 0.362 nan 8.270 nan 0.000 0.440 307 N N 0.622 119.323 118.700 0.002 0.000 2.142 307 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 307 N C 1.740 177.253 175.510 0.005 0.000 1.023 307 N CA 1.291 54.342 53.050 0.003 0.000 0.852 307 N CB -0.318 38.170 38.487 0.002 0.000 0.998 307 N HN 0.264 nan 8.380 nan 0.000 0.424 308 L N 0.845 122.067 121.223 -0.002 0.000 2.012 308 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 308 L C 2.150 179.030 176.870 0.017 0.000 1.073 308 L CA 1.559 56.398 54.840 -0.001 0.000 0.748 308 L CB -0.288 41.753 42.059 -0.029 0.000 0.891 308 L HN 0.102 nan 8.230 nan 0.000 0.431 309 A N -1.122 121.696 122.820 -0.004 0.000 1.898 309 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 309 A C 2.225 179.846 177.584 0.062 0.000 1.181 309 A CA 2.059 54.101 52.037 0.009 0.000 0.620 309 A CB -1.061 17.925 19.000 -0.023 0.000 0.819 309 A HN 0.486 nan 8.150 nan 0.000 0.442 310 T N 0.621 115.192 114.554 0.029 0.000 2.684 310 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 310 T C 1.757 176.462 174.700 0.008 0.000 1.036 310 T CA 1.928 64.036 62.100 0.013 0.000 1.148 310 T CB -0.576 68.293 68.868 0.002 0.000 0.863 310 T HN 0.693 nan 8.240 nan 0.000 0.436 311 N N 0.052 118.764 118.700 0.020 0.000 2.142 311 N HA -0.042 4.697 4.740 -0.001 0.000 0.186 311 N C 1.676 177.194 175.510 0.014 0.000 1.023 311 N CA 0.931 53.987 53.050 0.009 0.000 0.852 311 N CB -0.255 38.241 38.487 0.015 0.000 0.998 311 N HN 0.307 nan 8.380 nan 0.000 0.424 312 F N 2.039 121.933 119.950 -0.093 0.000 2.095 312 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 312 F C 1.963 177.685 175.800 -0.130 0.000 1.104 312 F CA 1.235 59.161 58.000 -0.124 0.000 1.232 312 F CB -0.127 38.761 39.000 -0.185 0.000 0.987 312 F HN -0.052 nan 8.300 nan 0.000 0.475 313 I N 0.836 121.346 120.570 -0.099 0.000 2.252 313 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 313 I C 2.765 178.770 176.117 -0.187 0.000 1.102 313 I CA 1.426 62.612 61.300 -0.191 0.000 1.385 313 I CB -2.065 35.919 38.000 -0.027 0.000 1.064 313 I HN 0.299 nan 8.210 nan 0.000 0.414 314 A N 1.033 123.774 122.820 -0.132 0.000 1.877 314 A HA -0.287 4.033 4.320 -0.001 0.000 0.216 314 A C 2.167 179.674 177.584 -0.129 0.000 1.186 314 A CA 2.337 54.303 52.037 -0.118 0.000 0.620 314 A CB -1.105 17.846 19.000 -0.082 0.000 0.822 314 A HN 0.508 nan 8.150 nan 0.000 0.443 315 N N -1.956 116.653 118.700 -0.151 0.000 2.166 315 N HA -0.204 4.535 4.740 -0.001 0.000 0.186 315 N C 1.589 176.969 175.510 -0.217 0.000 1.019 315 N CA 1.796 54.748 53.050 -0.163 0.000 0.856 315 N CB -0.418 37.976 38.487 -0.155 0.000 0.993 315 N HN 0.572 nan 8.380 nan 0.000 0.426 316 Y N 0.562 120.585 120.300 -0.461 0.000 2.163 316 Y HA -0.030 4.519 4.550 -0.001 0.000 0.288 316 Y C 1.862 177.604 175.900 -0.263 0.000 1.136 316 Y CA 1.446 59.253 58.100 -0.489 0.000 1.147 316 Y CB -0.120 37.806 38.460 -0.891 0.000 0.987 316 Y HN 0.077 nan 8.280 nan 0.000 0.509 317 L N 0.123 121.320 121.223 -0.044 0.000 2.141 317 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 317 L C 2.479 179.327 176.870 -0.038 0.000 1.094 317 L CA 1.533 56.331 54.840 -0.069 0.000 0.763 317 L CB -0.501 41.460 42.059 -0.164 0.000 0.908 317 L HN 0.161 nan 8.230 nan 0.000 0.437 318 K N 0.584 120.942 120.400 -0.070 0.000 2.026 318 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 318 K C 2.083 178.640 176.600 -0.072 0.000 1.048 318 K CA 1.327 57.581 56.287 -0.055 0.000 0.929 318 K CB -0.024 32.436 32.500 -0.066 0.000 0.713 318 K HN 0.216 nan 8.250 nan 0.000 0.439 319 L N -0.466 120.682 121.223 -0.124 0.000 2.131 319 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 319 L C 2.368 179.148 176.870 -0.150 0.000 1.087 319 L CA 0.622 55.372 54.840 -0.150 0.000 0.767 319 L CB -0.508 41.429 42.059 -0.202 0.000 0.917 319 L HN 0.486 nan 8.230 nan 0.000 0.441 320 W N 1.913 122.990 121.300 -0.373 0.000 2.342 320 W HA -0.227 4.432 4.660 -0.001 0.000 0.297 320 W C 1.667 178.050 176.519 -0.227 0.000 1.213 320 W CA 1.740 58.870 57.345 -0.357 0.000 1.251 320 W CB 0.034 29.281 29.460 -0.355 0.000 1.136 320 W HN 0.288 nan 8.180 nan 0.000 0.526 321 D N -0.138 120.230 120.400 -0.053 0.000 2.162 321 D HA -0.039 4.600 4.640 -0.001 0.000 0.203 321 D C 2.188 178.408 176.300 -0.134 0.000 0.967 321 D CA 1.745 55.703 54.000 -0.070 0.000 0.840 321 D CB -0.466 40.371 40.800 0.063 0.000 0.972 321 D HN 0.178 nan 8.370 nan 0.000 0.482 322 A N -0.345 122.402 122.820 -0.121 0.000 1.944 322 A HA 0.097 4.416 4.320 -0.001 0.000 0.207 322 A C 0.805 178.315 177.584 -0.124 0.000 1.265 322 A CA 0.331 52.305 52.037 -0.105 0.000 0.712 322 A CB 0.382 19.338 19.000 -0.074 0.000 0.915 322 A HN 0.115 nan 8.150 nan 0.000 0.470 323 N N -0.893 117.725 118.700 -0.137 0.000 2.747 323 N HA 0.231 4.971 4.740 -0.001 0.000 0.262 323 N C -0.006 175.435 175.510 -0.115 0.000 1.261 323 N CA -0.277 52.704 53.050 -0.116 0.000 0.809 323 N CB 0.742 39.180 38.487 -0.082 0.000 1.450 323 N HN 0.187 nan 8.380 nan 0.000 0.560 324 R N 0.137 120.560 120.500 -0.129 0.000 2.189 324 R HA -0.071 4.268 4.340 -0.001 0.000 0.223 324 R C 1.772 178.146 176.300 0.123 0.000 1.092 324 R CA 1.532 57.589 56.100 -0.071 0.000 0.989 324 R CB 0.090 30.267 30.300 -0.205 0.000 0.876 324 R HN 0.627 nan 8.270 nan 0.000 0.457 325 S N 0.922 116.686 115.700 0.107 0.000 2.399 325 S HA -0.156 4.313 4.470 -0.001 0.000 0.231 325 S C 1.599 176.133 174.600 -0.110 0.000 1.022 325 S CA 1.010 59.140 58.200 -0.116 0.000 0.983 325 S CB -0.099 62.965 63.200 -0.227 0.000 0.803 325 S HN 0.351 nan 8.310 nan 0.000 0.480 326 E N 0.745 120.904 120.200 -0.068 0.000 2.338 326 E HA 0.093 4.443 4.350 -0.001 0.000 0.197 326 E C 0.484 177.060 176.600 -0.040 0.000 1.007 326 E CA 0.236 56.597 56.400 -0.065 0.000 0.849 326 E CB -0.236 29.420 29.700 -0.074 0.000 0.774 326 E HN 0.586 nan 8.360 nan 0.000 0.506 330 L N 1.129 122.409 121.223 0.095 0.000 2.291 330 L HA 0.009 4.349 4.340 -0.001 0.000 0.214 330 L C -0.071 176.682 176.870 -0.195 0.000 1.120 330 L CA 1.181 55.991 54.840 -0.050 0.000 0.799 330 L CB -0.381 41.625 42.059 -0.089 0.000 0.925 330 L HN 0.182 nan 8.230 nan 0.000 0.446 331 Y N -0.016 120.346 120.300 0.105 0.000 2.331 331 Y HA 0.374 4.923 4.550 -0.001 0.000 0.338 331 Y C 0.493 176.417 175.900 0.040 0.000 0.976 331 Y CA -0.804 57.346 58.100 0.083 0.000 1.137 331 Y CB 0.995 39.499 38.460 0.074 0.000 1.172 331 Y HN -0.037 nan 8.280 nan 0.000 0.478 332 Q N 0.810 120.695 119.800 0.141 0.000 2.990 332 Q HA 0.313 4.652 4.340 -0.001 0.000 0.255 332 Q C 0.528 176.578 176.000 0.082 0.000 1.040 332 Q CA -0.752 55.102 55.803 0.085 0.000 0.897 332 Q CB 0.557 29.321 28.738 0.044 0.000 1.429 332 Q HN 0.614 nan 8.270 nan 0.000 0.497 333 N N 0.814 119.546 118.700 0.054 0.000 2.166 333 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 333 N C 1.000 176.541 175.510 0.052 0.000 1.019 333 N CA 1.217 54.295 53.050 0.047 0.000 0.856 333 N CB 0.224 38.730 38.487 0.032 0.000 0.993 333 N HN 0.467 nan 8.380 nan 0.000 0.426 334 E N 0.090 120.321 120.200 0.051 0.000 2.474 334 E HA 0.144 4.494 4.350 -0.001 0.000 0.194 334 E C -0.139 176.502 176.600 0.068 0.000 1.041 334 E CA -0.163 56.267 56.400 0.050 0.000 0.874 334 E CB 0.338 30.060 29.700 0.037 0.000 0.914 334 E HN 0.103 nan 8.360 nan 0.000 0.498 335 S N 1.583 117.342 115.700 0.098 0.000 2.568 335 S HA 0.053 4.523 4.470 -0.001 0.000 0.282 335 S C 0.029 174.733 174.600 0.173 0.000 1.338 335 S CA 0.302 58.594 58.200 0.154 0.000 1.045 335 S CB 0.614 63.971 63.200 0.262 0.000 0.873 335 S HN 0.146 nan 8.310 nan 0.000 0.516 336 Q N 1.137 121.051 119.800 0.191 0.000 2.337 336 Q HA 0.580 4.920 4.340 -0.001 0.000 0.270 336 Q C -1.430 174.731 176.000 0.267 0.000 1.043 336 Q CA -0.498 55.407 55.803 0.170 0.000 0.794 336 Q CB 2.269 31.062 28.738 0.091 0.000 1.281 336 Q HN 0.624 nan 8.270 nan 0.000 0.446 337 F N 1.656 121.651 119.950 0.076 0.000 2.556 337 F HA 0.662 5.189 4.527 -0.001 0.000 0.314 337 F C -0.914 174.925 175.800 0.065 0.000 1.106 337 F CA -0.222 57.832 58.000 0.089 0.000 0.911 337 F CB 1.653 40.696 39.000 0.073 0.000 1.190 337 F HN 0.628 nan 8.300 nan 0.000 0.448 341 V N 2.042 121.902 119.914 -0.090 0.000 2.394 341 V HA 0.318 4.437 4.120 -0.001 0.000 0.282 341 V C -0.723 175.220 176.094 -0.252 0.000 1.031 341 V CA -0.205 61.947 62.300 -0.247 0.000 0.881 341 V CB 1.481 33.105 31.823 -0.332 0.000 0.982 341 V HN 0.811 nan 8.190 nan 0.000 0.451 342 D N 3.146 123.382 120.400 -0.275 0.000 2.493 342 D HA 0.187 4.826 4.640 -0.001 0.000 0.235 342 D C 1.237 177.393 176.300 -0.240 0.000 1.117 342 D CA -0.003 53.898 54.000 -0.165 0.000 0.930 342 D CB 1.303 42.092 40.800 -0.018 0.000 1.010 342 D HN 0.553 nan 8.370 nan 0.000 0.514 343 S N 1.008 116.532 115.700 -0.293 0.000 2.489 343 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 343 S C 1.359 175.978 174.600 0.032 0.000 0.995 343 S CA 0.162 58.234 58.200 -0.214 0.000 0.934 343 S CB 0.081 63.198 63.200 -0.139 0.000 0.771 343 S HN 0.191 nan 8.310 nan 0.000 0.522 344 S N 0.450 116.169 115.700 0.033 0.000 2.605 344 S HA 0.194 4.664 4.470 -0.001 0.000 0.217 344 S C 0.189 174.846 174.600 0.094 0.000 0.958 344 S CA -0.411 57.830 58.200 0.069 0.000 0.919 344 S CB -0.445 62.775 63.200 0.033 0.000 0.780 344 S HN 0.727 nan 8.310 nan 0.000 0.507 345 H N 3.169 122.263 119.070 0.040 0.000 2.886 345 H HA 0.211 4.766 4.556 -0.001 0.000 0.329 345 H C -2.620 172.807 175.328 0.165 0.000 1.044 345 H CA -1.242 54.843 56.048 0.061 0.000 1.456 345 H CB 0.338 30.115 29.762 0.025 0.000 1.464 345 H HN 0.030 nan 8.280 nan 0.000 0.573 346 P HA 0.024 nan 4.420 nan 0.000 0.266 346 P C -0.204 177.225 177.300 0.216 0.000 1.195 346 P CA 0.593 63.707 63.100 0.022 0.000 0.768 346 P CB 0.457 32.072 31.700 -0.143 0.000 0.838 347 H N 0.534 119.598 119.070 -0.010 0.000 3.723 347 H HA 0.125 4.680 4.556 -0.001 0.000 0.254 347 H C 0.667 175.957 175.328 -0.062 0.000 1.097 347 H CA -0.297 55.736 56.048 -0.026 0.000 1.170 347 H CB -0.995 28.770 29.762 0.005 0.000 1.378 347 H HN 0.214 nan 8.280 nan 0.000 0.834 358 G N 1.552 110.376 108.800 0.039 0.000 3.019 358 G HA2 0.064 4.024 3.960 -0.001 0.000 0.686 358 G HA3 0.064 4.024 3.960 -0.001 0.000 0.686 358 G C -0.475 174.457 174.900 0.054 0.000 1.056 358 G CA -0.077 45.045 45.100 0.036 0.000 0.774 358 G HN 1.140 nan 8.290 nan 0.000 0.583 359 S N 0.879 116.602 115.700 0.039 0.000 2.462 359 S HA 0.739 5.208 4.470 -0.001 0.000 0.294 359 S C 0.905 175.497 174.600 -0.014 0.000 1.144 359 S CA 0.202 58.431 58.200 0.048 0.000 1.088 359 S CB 0.728 63.965 63.200 0.061 0.000 1.009 359 S HN 1.068 nan 8.310 nan 0.000 0.484 360 T N 3.925 118.439 114.554 -0.066 0.000 2.888 360 T HA 0.053 4.402 4.350 -0.001 0.000 0.301 360 T C -0.191 174.307 174.700 -0.338 0.000 1.001 360 T CA 0.068 61.993 62.100 -0.292 0.000 1.147 360 T CB 0.250 68.782 68.868 -0.560 0.000 0.931 360 T HN 0.544 nan 8.240 nan 0.000 0.541 361 D N 2.140 122.354 120.400 -0.311 0.000 2.380 361 D HA 0.152 4.792 4.640 -0.001 0.000 0.230 361 D C -0.236 175.930 176.300 -0.224 0.000 1.154 361 D CA -0.625 53.270 54.000 -0.174 0.000 0.859 361 D CB 0.140 40.883 40.800 -0.096 0.000 1.045 361 D HN 0.461 nan 8.370 nan 0.000 0.495 362 F N 1.591 121.600 119.950 0.098 0.000 2.663 362 F HA 0.234 4.761 4.527 -0.001 0.000 0.299 362 F C 2.237 178.176 175.800 0.231 0.000 1.143 362 F CA -0.470 57.650 58.000 0.201 0.000 1.387 362 F CB 0.550 39.625 39.000 0.124 0.000 1.019 362 F HN 0.498 nan 8.300 nan 0.000 0.523 363 G N -0.273 108.633 108.800 0.177 0.000 2.469 363 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.220 363 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.220 363 G C 1.374 176.281 174.900 0.012 0.000 1.136 363 G CA 0.826 45.941 45.100 0.025 0.000 0.759 363 G HN 0.450 nan 8.290 nan 0.000 0.562 364 Y N -1.226 119.140 120.300 0.111 0.000 2.509 364 Y HA 0.037 4.587 4.550 -0.001 0.000 0.293 364 Y C 2.086 177.901 175.900 -0.141 0.000 1.133 364 Y CA 0.546 58.594 58.100 -0.088 0.000 1.283 364 Y CB 0.131 38.435 38.460 -0.260 0.000 1.001 364 Y HN 0.295 nan 8.280 nan 0.000 0.555 365 Y N -2.434 118.047 120.300 0.301 0.000 2.498 365 Y HA 0.070 4.619 4.550 -0.001 0.000 0.259 365 Y C 1.840 177.844 175.900 0.172 0.000 1.086 365 Y CA -0.030 58.223 58.100 0.255 0.000 1.287 365 Y CB -0.089 38.558 38.460 0.311 0.000 1.146 365 Y HN -0.018 nan 8.280 nan 0.000 0.523 366 L N 0.101 121.506 121.223 0.304 0.000 2.093 366 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 366 L C 2.063 179.010 176.870 0.127 0.000 1.085 366 L CA 1.423 56.377 54.840 0.189 0.000 0.755 366 L CB -0.312 41.846 42.059 0.165 0.000 0.904 366 L HN 0.259 nan 8.230 nan 0.000 0.435 367 N N 0.119 118.889 118.700 0.117 0.000 2.223 367 N HA -0.169 4.571 4.740 -0.001 0.000 0.185 367 N C 1.337 176.896 175.510 0.081 0.000 1.016 367 N CA 1.129 54.229 53.050 0.083 0.000 0.863 367 N CB 0.077 38.607 38.487 0.071 0.000 0.983 367 N HN 0.198 nan 8.380 nan 0.000 0.429 368 N N -0.700 118.064 118.700 0.106 0.000 2.280 368 N HA 0.005 4.745 4.740 -0.001 0.000 0.192 368 N C -0.411 175.156 175.510 0.095 0.000 1.109 368 N CA 0.065 53.176 53.050 0.101 0.000 0.855 368 N CB 0.165 38.728 38.487 0.127 0.000 0.974 368 N HN 0.061 nan 8.380 nan 0.000 0.482 369 S N 0.841 116.600 115.700 0.099 0.000 2.498 369 S HA 0.092 4.562 4.470 -0.001 0.000 0.281 369 S C 0.837 175.452 174.600 0.026 0.000 1.265 369 S CA -0.307 57.934 58.200 0.069 0.000 1.071 369 S CB 0.494 63.729 63.200 0.059 0.000 0.894 369 S HN 0.196 nan 8.310 nan 0.000 0.491 370 R N 4.097 124.596 120.500 -0.002 0.000 3.179 370 R HA 0.150 4.490 4.340 -0.001 0.000 0.317 370 R C -0.004 176.282 176.300 -0.024 0.000 1.331 370 R CA -0.319 55.770 56.100 -0.018 0.000 1.184 370 R CB -0.334 29.940 30.300 -0.043 0.000 1.408 370 R HN 0.617 nan 8.270 nan 0.000 0.598 371 N N 1.442 120.130 118.700 -0.019 0.000 2.406 371 N HA -0.056 4.683 4.740 -0.001 0.000 0.274 371 N C 0.678 176.182 175.510 -0.011 0.000 1.249 371 N CA 0.276 53.313 53.050 -0.021 0.000 0.951 371 N CB 0.559 39.029 38.487 -0.029 0.000 1.241 371 N HN 0.428 nan 8.380 nan 0.000 0.485 372 L N 2.206 123.423 121.223 -0.009 0.000 2.622 372 L HA -0.070 4.269 4.340 -0.001 0.000 0.233 372 L C 2.003 178.873 176.870 0.000 0.000 1.156 372 L CA 0.812 55.650 54.840 -0.003 0.000 0.866 372 L CB -0.588 41.469 42.059 -0.003 0.000 0.980 372 L HN 0.584 nan 8.230 nan 0.000 0.448 373 T N -3.536 111.018 114.554 -0.001 0.000 3.055 373 T HA -0.053 4.297 4.350 -0.001 0.000 0.265 373 T C 1.696 176.397 174.700 0.002 0.000 1.111 373 T CA 0.454 62.555 62.100 0.002 0.000 1.118 373 T CB 0.014 68.883 68.868 0.002 0.000 0.909 373 T HN 0.347 nan 8.240 nan 0.000 0.501 374 R N -0.131 120.370 120.500 0.001 0.000 2.509 374 R HA 0.446 4.786 4.340 -0.001 0.000 0.297 374 R C -0.342 175.962 176.300 0.007 0.000 0.951 374 R CA -0.090 56.012 56.100 0.004 0.000 1.103 374 R CB 1.212 31.513 30.300 0.001 0.000 1.283 374 R HN 0.348 nan 8.270 nan 0.000 0.534 375 V N 0.666 120.584 119.914 0.006 0.000 2.555 375 V HA 0.346 4.465 4.120 -0.001 0.000 0.302 375 V C 0.123 176.222 176.094 0.008 0.000 1.038 375 V CA -0.075 62.230 62.300 0.009 0.000 0.887 375 V CB 2.155 33.983 31.823 0.008 0.000 0.991 375 V HN 0.211 nan 8.190 nan 0.000 0.434 376 S N 3.141 118.846 115.700 0.009 0.000 3.249 376 S HA 0.156 4.625 4.470 -0.001 0.000 0.237 376 S C 0.859 175.465 174.600 0.009 0.000 1.007 376 S CA 0.595 58.801 58.200 0.009 0.000 0.811 376 S CB 0.010 63.216 63.200 0.010 0.000 0.832 376 S HN 1.081 nan 8.310 nan 0.000 0.573 377 S N 1.661 117.367 115.700 0.010 0.000 2.562 377 S HA 0.305 4.774 4.470 -0.001 0.000 0.281 377 S C 1.115 175.721 174.600 0.010 0.000 1.333 377 S CA -0.569 57.636 58.200 0.010 0.000 1.052 377 S CB -0.022 63.185 63.200 0.010 0.000 0.884 377 S HN 0.313 nan 8.310 nan 0.000 0.506 378 I N 2.959 123.534 120.570 0.009 0.000 2.226 378 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 378 I C 2.676 178.799 176.117 0.010 0.000 1.100 378 I CA 1.459 62.765 61.300 0.009 0.000 1.374 378 I CB -0.311 37.694 38.000 0.009 0.000 1.057 378 I HN 0.807 nan 8.210 nan 0.000 0.413 379 K N 1.003 121.409 120.400 0.010 0.000 2.032 379 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 379 K C 2.175 178.782 176.600 0.012 0.000 1.048 379 K CA 1.673 57.967 56.287 0.011 0.000 0.927 379 K CB -0.141 32.365 32.500 0.011 0.000 0.712 379 K HN 0.331 nan 8.250 nan 0.000 0.441 380 A N 1.312 124.140 122.820 0.013 0.000 1.930 380 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 380 A C 1.169 178.761 177.584 0.013 0.000 1.175 380 A CA 0.661 52.706 52.037 0.014 0.000 0.627 380 A CB -0.303 18.706 19.000 0.015 0.000 0.815 380 A HN 0.256 nan 8.150 nan 0.000 0.443 384 K N -0.261 120.150 120.400 0.019 0.000 2.487 384 K HA 0.269 4.589 4.320 -0.001 0.000 0.192 384 K C -0.029 176.574 176.600 0.006 0.000 1.027 384 K CA 0.236 56.535 56.287 0.020 0.000 1.054 384 K CB 0.171 32.679 32.500 0.013 0.000 0.824 384 K HN 0.346 nan 8.250 nan 0.000 0.510 385 L N 1.012 122.239 121.223 0.008 0.000 2.264 385 L HA 0.220 4.560 4.340 -0.001 0.000 0.289 385 L C -0.777 176.115 176.870 0.037 0.000 1.044 385 L CA 0.005 54.849 54.840 0.006 0.000 0.807 385 L CB 1.591 43.653 42.059 0.005 0.000 1.192 385 L HN -0.180 nan 8.230 nan 0.000 0.425 386 S N 6.259 122.001 115.700 0.069 0.000 2.457 386 S HA 0.662 5.131 4.470 -0.001 0.000 0.289 386 S C -0.306 174.341 174.600 0.079 0.000 1.163 386 S CA -0.342 57.907 58.200 0.081 0.000 1.078 386 S CB 0.617 63.888 63.200 0.118 0.000 0.987 386 S HN 0.496 nan 8.310 nan 0.000 0.482 387 I N 2.632 123.234 120.570 0.053 0.000 2.418 387 I HA 0.660 4.830 4.170 -0.001 0.000 0.287 387 I C 0.474 176.618 176.117 0.045 0.000 1.008 387 I CA -0.236 61.099 61.300 0.058 0.000 1.104 387 I CB 1.530 39.558 38.000 0.047 0.000 1.264 387 I HN 0.858 nan 8.210 nan 0.000 0.438 388 G N 4.182 113.019 108.800 0.062 0.000 2.699 388 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.686 388 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.686 388 G C -0.003 174.913 174.900 0.027 0.000 1.301 388 G CA -0.156 44.976 45.100 0.053 0.000 0.816 388 G HN 0.692 nan 8.290 nan 0.000 0.595 389 Q N -0.454 119.368 119.800 0.037 0.000 2.077 389 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 389 Q C 2.360 178.338 176.000 -0.035 0.000 0.989 389 Q CA 2.365 58.172 55.803 0.007 0.000 0.853 389 Q CB -0.091 28.663 28.738 0.027 0.000 0.907 389 Q HN 0.751 nan 8.270 nan 0.000 0.418 390 E N -0.270 119.924 120.200 -0.010 0.000 2.047 390 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 390 E C 2.028 178.624 176.600 -0.007 0.000 0.987 390 E CA 1.180 57.585 56.400 0.009 0.000 0.799 390 E CB 0.068 29.775 29.700 0.011 0.000 0.752 390 E HN 0.419 nan 8.360 nan 0.000 0.449 391 Q N 0.104 119.889 119.800 -0.025 0.000 2.084 391 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 391 Q C 2.321 178.258 176.000 -0.105 0.000 0.978 391 Q CA 1.416 57.198 55.803 -0.035 0.000 0.844 391 Q CB -0.033 28.702 28.738 -0.006 0.000 0.898 391 Q HN 0.412 nan 8.270 nan 0.000 0.426 392 I N -0.504 119.947 120.570 -0.198 0.000 2.252 392 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 392 I C 2.194 177.840 176.117 -0.785 0.000 1.102 392 I CA 0.993 61.987 61.300 -0.509 0.000 1.385 392 I CB -0.262 37.334 38.000 -0.673 0.000 1.064 392 I HN 0.225 nan 8.210 nan 0.000 0.414 393 Y N 2.134 122.076 120.300 -0.596 0.000 2.181 393 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 393 Y C 2.409 178.171 175.900 -0.230 0.000 1.146 393 Y CA 1.565 59.413 58.100 -0.420 0.000 1.164 393 Y CB -0.262 38.067 38.460 -0.219 0.000 0.982 393 Y HN -0.005 nan 8.280 nan 0.000 0.515 394 K N -0.681 119.577 120.400 -0.236 0.000 2.097 394 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 394 K C 2.277 178.773 176.600 -0.175 0.000 1.049 394 K CA 1.555 57.712 56.287 -0.218 0.000 0.933 394 K CB -0.212 32.234 32.500 -0.091 0.000 0.717 394 K HN 0.188 nan 8.250 nan 0.000 0.442 395 S N 0.483 116.109 115.700 -0.124 0.000 2.383 395 S HA -0.059 4.410 4.470 -0.001 0.000 0.227 395 S C 1.602 176.273 174.600 0.119 0.000 1.026 395 S CA 0.897 59.128 58.200 0.052 0.000 0.981 395 S CB -0.196 63.145 63.200 0.235 0.000 0.818 395 S HN 0.161 nan 8.310 nan 0.000 0.472 396 F N 2.131 121.939 119.950 -0.237 0.000 2.171 396 F HA -0.025 4.502 4.527 -0.001 0.000 0.300 396 F C 2.464 178.015 175.800 -0.416 0.000 1.090 396 F CA 0.555 58.370 58.000 -0.309 0.000 1.293 396 F CB -1.230 37.568 39.000 -0.337 0.000 1.013 396 F HN 0.294 nan 8.300 nan 0.000 0.486 397 Q N -0.413 119.202 119.800 -0.309 0.000 2.291 397 Q HA -0.171 4.168 4.340 -0.001 0.000 0.205 397 Q C 1.544 177.395 176.000 -0.248 0.000 0.970 397 Q CA 0.911 56.493 55.803 -0.369 0.000 0.876 397 Q CB -0.220 28.243 28.738 -0.458 0.000 0.935 397 Q HN 0.549 nan 8.270 nan 0.000 0.455 398 Q N -0.206 119.497 119.800 -0.161 0.000 2.360 398 Q HA 0.167 4.507 4.340 -0.001 0.000 0.202 398 Q C -0.326 175.580 176.000 -0.156 0.000 0.915 398 Q CA -0.036 55.693 55.803 -0.124 0.000 0.943 398 Q CB 0.537 29.249 28.738 -0.042 0.000 1.064 398 Q HN 0.251 nan 8.270 nan 0.000 0.511 399 L N 1.505 122.623 121.223 -0.175 0.000 2.309 399 L HA 0.418 4.758 4.340 -0.001 0.000 0.282 399 L C -2.261 174.413 176.870 -0.327 0.000 1.036 399 L CA -2.449 52.262 54.840 -0.216 0.000 0.806 399 L CB 1.038 43.100 42.059 0.005 0.000 1.220 399 L HN -0.192 nan 8.230 nan 0.000 0.429 400 P HA -0.010 nan 4.420 nan 0.000 0.266 400 P C -0.960 176.173 177.300 -0.279 0.000 1.193 400 P CA 0.022 62.928 63.100 -0.323 0.000 0.770 400 P CB 0.362 31.970 31.700 -0.154 0.000 0.836 401 K N 1.195 121.433 120.400 -0.270 0.000 2.295 401 K HA 0.387 4.706 4.320 -0.001 0.000 0.270 401 K C 0.443 176.937 176.600 -0.177 0.000 1.011 401 K CA -0.046 56.077 56.287 -0.273 0.000 0.953 401 K CB 0.264 32.628 32.500 -0.228 0.000 0.956 401 K HN 0.522 nan 8.250 nan 0.000 0.477 402 T N -0.720 113.728 114.554 -0.176 0.000 2.901 402 T HA 0.466 4.816 4.350 -0.001 0.000 0.293 402 T C -0.732 173.997 174.700 0.048 0.000 1.084 402 T CA -1.135 60.923 62.100 -0.070 0.000 1.008 402 T CB 1.988 70.770 68.868 -0.143 0.000 1.170 402 T HN 0.557 nan 8.240 nan 0.000 0.509 403 R N 0.872 121.435 120.500 0.105 0.000 2.502 403 R HA 0.438 4.777 4.340 -0.001 0.000 0.300 403 R C -1.547 174.874 176.300 0.202 0.000 0.984 403 R CA -0.597 55.602 56.100 0.165 0.000 0.882 403 R CB 0.878 31.245 30.300 0.111 0.000 1.180 403 R HN 0.831 nan 8.270 nan 0.000 0.444 404 H N 1.918 121.138 119.070 0.249 0.000 2.476 404 H HA 0.209 4.764 4.556 -0.001 0.000 0.328 404 H C -0.686 174.802 175.328 0.267 0.000 1.073 404 H CA -0.499 55.773 56.048 0.373 0.000 1.229 404 H CB 1.661 31.623 29.762 0.333 0.000 1.432 404 H HN 0.440 nan 8.280 nan 0.000 0.477 405 D N 3.662 124.344 120.400 0.471 0.000 3.072 405 D HA 0.036 4.676 4.640 -0.001 0.000 0.250 405 D C 1.450 177.892 176.300 0.237 0.000 1.304 405 D CA 0.144 54.334 54.000 0.317 0.000 0.861 405 D CB 0.070 41.058 40.800 0.313 0.000 1.062 405 D HN 0.598 nan 8.370 nan 0.000 0.481 406 I N 0.074 120.581 120.570 -0.106 0.000 2.546 406 I HA -0.206 3.964 4.170 -0.001 0.000 0.255 406 I C 1.376 177.416 176.117 -0.129 0.000 1.163 406 I CA 0.789 61.813 61.300 -0.460 0.000 1.457 406 I CB 0.362 37.861 38.000 -0.836 0.000 1.092 406 I HN -0.008 nan 8.210 nan 0.000 0.434 407 I N 0.893 121.437 120.570 -0.044 0.000 2.339 407 I HA -0.096 4.074 4.170 -0.001 0.000 0.245 407 I C 2.758 178.898 176.117 0.039 0.000 1.096 407 I CA 1.488 62.785 61.300 -0.005 0.000 1.408 407 I CB -1.906 36.093 38.000 -0.002 0.000 1.092 407 I HN 0.201 nan 8.210 nan 0.000 0.423 408 A N 0.526 123.387 122.820 0.069 0.000 1.898 408 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 408 A C 1.395 179.045 177.584 0.110 0.000 1.181 408 A CA 1.884 53.973 52.037 0.086 0.000 0.620 408 A CB -0.838 18.220 19.000 0.096 0.000 0.819 408 A HN 0.492 nan 8.150 nan 0.000 0.442 409 T N -3.446 111.203 114.554 0.157 0.000 3.410 409 T HA 0.452 4.801 4.350 -0.001 0.000 0.328 409 T C -2.129 172.716 174.700 0.241 0.000 1.567 409 T CA -1.303 60.908 62.100 0.185 0.000 1.626 409 T CB 1.390 70.383 68.868 0.208 0.000 0.939 409 T HN 0.150 nan 8.240 nan 0.000 0.656 410 P HA -0.151 nan 4.420 nan 0.000 0.222 410 P C 1.536 178.952 177.300 0.194 0.000 1.147 410 P CA 1.008 64.213 63.100 0.175 0.000 0.790 410 P CB 0.270 32.017 31.700 0.078 0.000 0.780 411 E N 0.707 120.964 120.200 0.096 0.000 2.338 411 E HA -0.110 4.240 4.350 -0.001 0.000 0.197 411 E C 1.703 178.063 176.600 -0.400 0.000 1.007 411 E CA 0.686 57.036 56.400 -0.084 0.000 0.849 411 E CB -1.014 28.650 29.700 -0.059 0.000 0.774 411 E HN 0.312 nan 8.360 nan 0.000 0.506 412 L N -0.088 121.057 121.223 -0.131 0.000 2.552 412 L HA 0.151 4.490 4.340 -0.001 0.000 0.227 412 L C 0.291 177.071 176.870 -0.149 0.000 1.146 412 L CA 0.392 55.101 54.840 -0.219 0.000 0.858 412 L CB -0.266 41.737 42.059 -0.094 0.000 0.969 412 L HN -0.049 nan 8.230 nan 0.000 0.451 413 F N -0.894 119.134 119.950 0.129 0.000 2.546 413 F HA 0.432 4.959 4.527 -0.001 0.000 0.320 413 F C 0.502 176.051 175.800 -0.417 0.000 1.076 413 F CA -0.729 57.268 58.000 -0.006 0.000 0.928 413 F CB 1.943 40.957 39.000 0.025 0.000 1.189 413 F HN -0.213 nan 8.300 nan 0.000 0.465 417 V N 3.294 123.325 119.914 0.195 0.000 2.623 417 V HA 0.899 5.019 4.120 -0.001 0.000 0.304 417 V C -1.930 174.294 176.094 0.216 0.000 1.054 417 V CA -0.356 61.998 62.300 0.091 0.000 0.882 417 V CB 0.836 32.670 31.823 0.019 0.000 1.002 417 V HN 0.728 nan 8.190 nan 0.000 0.424 418 Y N 2.883 123.197 120.300 0.023 0.000 2.725 418 Y HA 0.674 5.223 4.550 -0.001 0.000 0.333 418 Y C -0.656 175.270 175.900 0.043 0.000 1.242 418 Y CA -1.547 56.569 58.100 0.027 0.000 1.059 418 Y CB 1.070 39.548 38.460 0.029 0.000 1.306 418 Y HN 0.475 nan 8.280 nan 0.000 0.454 419 K N 1.106 121.606 120.400 0.166 0.000 2.326 419 K HA 0.251 4.570 4.320 -0.001 0.000 0.275 419 K C -1.487 175.191 176.600 0.129 0.000 1.018 419 K CA -0.283 56.058 56.287 0.091 0.000 0.962 419 K CB 0.611 33.158 32.500 0.079 0.000 0.953 419 K HN 0.575 nan 8.250 nan 0.000 0.475 420 F N 5.774 125.689 119.950 -0.058 0.000 2.404 420 F HA 0.183 4.709 4.527 -0.001 0.000 0.358 420 F C -1.449 174.348 175.800 -0.005 0.000 1.120 420 F CA -2.432 55.549 58.000 -0.032 0.000 1.144 420 F CB 0.869 39.828 39.000 -0.070 0.000 1.133 420 F HN 0.494 nan 8.300 nan 0.000 0.495 421 P HA -0.129 nan 4.420 nan 0.000 0.213 421 P C 0.395 177.610 177.300 -0.142 0.000 1.170 421 P CA 1.389 64.363 63.100 -0.210 0.000 0.898 421 P CB -0.492 31.055 31.700 -0.256 0.000 0.787 422 T N -2.967 111.459 114.554 -0.214 0.000 2.816 422 T HA 0.365 4.715 4.350 -0.001 0.000 0.282 422 T C 1.071 175.863 174.700 0.152 0.000 0.993 422 T CA -0.549 61.536 62.100 -0.025 0.000 0.994 422 T CB 0.489 69.345 68.868 -0.020 0.000 1.025 422 T HN 0.125 nan 8.240 nan 0.000 0.529 423 L N -1.156 120.141 121.223 0.123 0.000 4.813 423 L HA -0.270 4.070 4.340 -0.001 0.000 0.434 423 L C 0.954 177.877 176.870 0.088 0.000 1.106 423 L CA 0.798 55.710 54.840 0.120 0.000 0.991 423 L CB -2.361 39.797 42.059 0.165 0.000 2.005 423 L HN 1.050 nan 8.230 nan 0.000 0.817 424 N N 0.294 119.041 118.700 0.077 0.000 2.725 424 N HA -0.135 4.604 4.740 -0.001 0.000 0.249 424 N C 0.254 175.786 175.510 0.037 0.000 1.103 424 N CA 1.286 54.363 53.050 0.044 0.000 0.707 424 N CB -0.820 37.679 38.487 0.020 0.000 1.043 424 N HN 0.732 nan 8.380 nan 0.000 0.553 425 G N -0.652 108.197 108.800 0.082 0.000 2.887 425 G HA2 0.799 4.759 3.960 -0.001 0.000 0.277 425 G HA3 0.799 4.759 3.960 -0.001 0.000 0.277 425 G C 0.273 175.188 174.900 0.026 0.000 1.346 425 G CA -0.279 44.834 45.100 0.022 0.000 1.058 425 G HN 0.481 nan 8.290 nan 0.000 0.535 429 T N 6.060 120.638 114.554 0.040 0.000 2.812 429 T HA 0.655 5.004 4.350 -0.001 0.000 0.282 429 T C -0.944 173.710 174.700 -0.078 0.000 0.990 429 T CA -0.410 61.675 62.100 -0.026 0.000 0.960 429 T CB 1.742 70.609 68.868 -0.002 0.000 0.948 429 T HN 0.341 nan 8.240 nan 0.000 0.438 430 L N 4.395 125.540 121.223 -0.130 0.000 2.329 430 L HA 0.556 4.896 4.340 -0.001 0.000 0.279 430 L C -0.880 175.745 176.870 -0.409 0.000 1.014 430 L CA -0.354 54.435 54.840 -0.085 0.000 0.814 430 L CB 1.033 43.207 42.059 0.191 0.000 1.257 430 L HN 0.650 nan 8.230 nan 0.000 0.424 431 H N 3.899 122.852 119.070 -0.195 0.000 2.495 431 H HA 0.832 5.387 4.556 -0.001 0.000 0.348 431 H C -0.200 174.873 175.328 -0.426 0.000 1.113 431 H CA -0.309 55.516 56.048 -0.371 0.000 1.195 431 H CB 1.941 31.532 29.762 -0.285 0.000 1.521 431 H HN 0.873 nan 8.280 nan 0.000 0.509 432 G N 0.826 109.205 108.800 -0.701 0.000 2.510 432 G HA2 0.388 4.348 3.960 -0.001 0.000 0.277 432 G HA3 0.388 4.348 3.960 -0.001 0.000 0.277 432 G C -1.427 173.231 174.900 -0.405 0.000 1.223 432 G CA -0.438 44.255 45.100 -0.678 0.000 0.887 432 G HN 0.512 nan 8.290 nan 0.000 0.485 433 S N -1.282 114.334 115.700 -0.140 0.000 2.651 433 S HA 0.879 5.349 4.470 -0.001 0.000 0.279 433 S C -1.509 173.293 174.600 0.337 0.000 1.148 433 S CA -0.488 57.819 58.200 0.178 0.000 0.837 433 S CB 1.765 65.081 63.200 0.194 0.000 1.138 433 S HN 1.333 nan 8.310 nan 0.000 0.478 434 F N -0.943 119.085 119.950 0.129 0.000 2.631 434 F HA 0.757 5.284 4.527 -0.001 0.000 0.308 434 F C -1.352 174.394 175.800 -0.090 0.000 1.097 434 F CA -1.133 56.788 58.000 -0.132 0.000 0.952 434 F CB 0.382 39.026 39.000 -0.592 0.000 1.307 434 F HN 0.276 nan 8.300 nan 0.000 0.450 435 D N 1.222 121.733 120.400 0.185 0.000 2.264 435 D HA 0.299 4.938 4.640 -0.001 0.000 0.249 435 D C -0.818 175.642 176.300 0.267 0.000 1.070 435 D CA -0.172 53.904 54.000 0.128 0.000 0.912 435 D CB 1.265 42.100 40.800 0.059 0.000 1.193 435 D HN 0.592 nan 8.370 nan 0.000 0.427 436 E N 0.386 120.717 120.200 0.219 0.000 2.227 436 E HA 0.257 4.607 4.350 -0.001 0.000 0.282 436 E C 0.526 177.168 176.600 0.070 0.000 1.015 436 E CA -0.442 56.063 56.400 0.174 0.000 0.823 436 E CB 1.583 31.411 29.700 0.214 0.000 1.081 436 E HN 0.305 nan 8.360 nan 0.000 0.396 437 V N -0.255 119.672 119.914 0.022 0.000 3.604 437 V HA 0.634 4.754 4.120 -0.001 0.000 0.277 437 V C 0.270 176.345 176.094 -0.032 0.000 1.399 437 V CA 0.234 62.532 62.300 -0.003 0.000 1.034 437 V CB 0.284 32.103 31.823 -0.008 0.000 0.824 437 V HN 0.539 nan 8.190 nan 0.000 0.439 438 A N 0.776 123.560 122.820 -0.061 0.000 2.608 438 A HA 0.617 4.937 4.320 -0.001 0.000 0.292 438 A C -0.523 176.964 177.584 -0.162 0.000 1.066 438 A CA -0.508 51.474 52.037 -0.092 0.000 0.676 438 A CB 1.071 20.007 19.000 -0.106 0.000 1.277 438 A HN 0.509 nan 8.150 nan 0.000 0.413 439 Q N 0.632 120.316 119.800 -0.194 0.000 2.492 439 Q HA 0.424 4.763 4.340 -0.001 0.000 0.238 439 Q C -2.237 173.503 176.000 -0.432 0.000 1.045 439 Q CA -1.247 54.310 55.803 -0.411 0.000 0.934 439 Q CB -0.231 28.331 28.738 -0.294 0.000 1.276 439 Q HN 0.366 nan 8.270 nan 0.000 0.521 440 P HA -0.050 nan 4.420 nan 0.000 0.267 440 P C -0.053 177.077 177.300 -0.284 0.000 1.200 440 P CA 0.122 62.971 63.100 -0.419 0.000 0.772 440 P CB 0.511 31.951 31.700 -0.434 0.000 0.855 441 E N 1.285 121.341 120.200 -0.241 0.000 2.118 441 E HA -0.092 4.258 4.350 -0.001 0.000 0.195 441 E C -0.195 176.317 176.600 -0.147 0.000 0.992 441 E CA 1.080 57.371 56.400 -0.180 0.000 0.804 441 E CB 0.117 29.707 29.700 -0.183 0.000 0.741 441 E HN 0.155 nan 8.360 nan 0.000 0.458 442 V N 1.824 121.644 119.914 -0.157 0.000 2.444 442 V HA 0.117 4.237 4.120 -0.001 0.000 0.294 442 V C -0.735 175.306 176.094 -0.089 0.000 1.022 442 V CA -0.955 61.279 62.300 -0.109 0.000 0.850 442 V CB 1.523 33.281 31.823 -0.109 0.000 0.992 442 V HN 0.077 nan 8.190 nan 0.000 0.426 443 D N 3.864 124.240 120.400 -0.040 0.000 2.358 443 D HA 0.293 4.932 4.640 -0.001 0.000 0.258 443 D C 0.926 177.249 176.300 0.037 0.000 1.223 443 D CA 0.433 54.449 54.000 0.027 0.000 0.886 443 D CB 1.707 42.551 40.800 0.074 0.000 1.120 443 D HN 0.697 nan 8.370 nan 0.000 0.482 444 G N 2.288 111.124 108.800 0.060 0.000 3.453 444 G HA2 0.076 4.036 3.960 -0.001 0.000 0.263 444 G HA3 0.076 4.036 3.960 -0.001 0.000 0.263 444 G C 0.682 175.629 174.900 0.079 0.000 1.060 444 G CA 0.137 45.269 45.100 0.053 0.000 0.793 444 G HN 0.518 nan 8.290 nan 0.000 0.532 467 R N 2.358 122.839 120.500 -0.031 0.000 2.347 467 R HA 0.343 4.683 4.340 -0.001 0.000 0.304 467 R C -0.882 175.376 176.300 -0.069 0.000 1.072 467 R CA 0.047 56.127 56.100 -0.033 0.000 0.980 467 R CB 0.164 30.461 30.300 -0.005 0.000 0.986 467 R HN 0.209 nan 8.270 nan 0.000 0.448 468 I N 7.867 128.353 120.570 -0.141 0.000 2.352 468 I HA 0.254 4.424 4.170 -0.001 0.000 0.290 468 I C -1.595 174.492 176.117 -0.051 0.000 1.036 468 I CA -1.917 59.253 61.300 -0.218 0.000 1.336 468 I CB 1.232 38.836 38.000 -0.661 0.000 1.407 468 I HN 0.559 nan 8.210 nan 0.000 0.497 469 P HA 0.221 nan 4.420 nan 0.000 0.275 469 P C -0.681 176.675 177.300 0.094 0.000 1.228 469 P CA -0.362 62.761 63.100 0.037 0.000 0.786 469 P CB 0.796 32.498 31.700 0.003 0.000 0.927 470 L N 1.724 123.014 121.223 0.110 0.000 2.397 470 L HA 0.422 4.762 4.340 -0.001 0.000 0.271 470 L C 1.014 177.920 176.870 0.061 0.000 1.148 470 L CA 0.224 55.137 54.840 0.121 0.000 0.825 470 L CB 0.661 42.775 42.059 0.092 0.000 1.117 470 L HN 0.612 nan 8.230 nan 0.000 0.456 471 S N 1.175 116.913 115.700 0.063 0.000 2.565 471 S HA 0.433 4.902 4.470 -0.001 0.000 0.269 471 S C -1.026 173.544 174.600 -0.050 0.000 1.153 471 S CA -1.260 56.928 58.200 -0.019 0.000 0.835 471 S CB 1.559 64.721 63.200 -0.065 0.000 1.122 471 S HN 0.497 nan 8.310 nan 0.000 0.462 472 K N 1.271 121.560 120.400 -0.185 0.000 2.414 472 K HA 0.366 4.685 4.320 -0.001 0.000 0.272 472 K C -0.196 176.206 176.600 -0.330 0.000 0.993 472 K CA -0.113 55.961 56.287 -0.356 0.000 0.964 472 K CB 0.317 32.331 32.500 -0.811 0.000 0.925 472 K HN 0.430 nan 8.250 nan 0.000 0.487 473 K N 0.852 120.938 120.400 -0.523 0.000 2.480 473 K HA 0.382 4.702 4.320 -0.001 0.000 0.258 473 K C -0.738 175.646 176.600 -0.361 0.000 0.990 473 K CA -0.778 55.247 56.287 -0.436 0.000 0.857 473 K CB 2.200 34.362 32.500 -0.563 0.000 1.384 473 K HN 0.439 nan 8.250 nan 0.000 0.446 474 S N 0.506 116.162 115.700 -0.075 0.000 2.718 474 S HA 0.835 5.304 4.470 -0.001 0.000 0.300 474 S C -0.743 173.942 174.600 0.143 0.000 1.117 474 S CA -0.703 57.512 58.200 0.026 0.000 1.002 474 S CB 0.539 63.736 63.200 -0.006 0.000 1.092 474 S HN 0.531 nan 8.310 nan 0.000 0.542 475 F N -1.110 118.859 119.950 0.032 0.000 2.741 475 F HA 0.643 5.169 4.527 -0.001 0.000 0.311 475 F C -2.051 173.802 175.800 0.088 0.000 1.149 475 F CA -0.998 57.054 58.000 0.087 0.000 0.930 475 F CB 1.135 40.293 39.000 0.262 0.000 1.312 475 F HN 0.397 nan 8.300 nan 0.000 0.450 476 D N 1.557 122.001 120.400 0.073 0.000 2.780 476 D HA 0.419 5.058 4.640 -0.001 0.000 0.242 476 D C -1.551 174.801 176.300 0.086 0.000 1.135 476 D CA -0.576 53.366 54.000 -0.097 0.000 0.859 476 D CB 3.112 43.850 40.800 -0.103 0.000 1.530 476 D HN 0.701 nan 8.370 nan 0.000 0.493 477 R N 0.811 121.312 120.500 0.001 0.000 2.538 477 R HA 0.423 4.762 4.340 -0.001 0.000 0.292 477 R C -1.491 174.632 176.300 -0.295 0.000 1.008 477 R CA -0.361 55.665 56.100 -0.123 0.000 0.896 477 R CB 1.911 32.159 30.300 -0.088 0.000 1.187 477 R HN 0.298 nan 8.270 nan 0.000 0.440 478 T N 4.737 119.061 114.554 -0.384 0.000 2.792 478 T HA 0.496 4.845 4.350 -0.001 0.000 0.280 478 T C -1.131 173.307 174.700 -0.437 0.000 0.990 478 T CA -0.241 61.688 62.100 -0.286 0.000 0.960 478 T CB 0.441 69.225 68.868 -0.140 0.000 0.939 478 T HN 0.276 nan 8.240 nan 0.000 0.439 479 F N 1.577 121.457 119.950 -0.117 0.000 2.495 479 F HA 0.571 5.097 4.527 -0.001 0.000 0.327 479 F C 0.034 175.683 175.800 -0.251 0.000 1.103 479 F CA -1.184 56.724 58.000 -0.153 0.000 0.949 479 F CB 1.480 40.369 39.000 -0.185 0.000 1.142 479 F HN 0.154 nan 8.300 nan 0.000 0.457 480 V N 4.426 124.273 119.914 -0.112 0.000 2.333 480 V HA 0.395 4.515 4.120 -0.001 0.000 0.274 480 V C -0.321 175.610 176.094 -0.271 0.000 1.028 480 V CA -0.651 61.458 62.300 -0.319 0.000 0.851 480 V CB 1.065 32.535 31.823 -0.588 0.000 1.000 480 V HN 0.526 nan 8.190 nan 0.000 0.456 481 V N 6.925 126.652 119.914 -0.311 0.000 2.459 481 V HA 0.560 4.680 4.120 -0.001 0.000 0.295 481 V C -0.113 175.834 176.094 -0.246 0.000 1.029 481 V CA -0.450 61.646 62.300 -0.339 0.000 0.874 481 V CB 1.942 33.420 31.823 -0.575 0.000 0.985 481 V HN 0.672 nan 8.190 nan 0.000 0.438 482 I N 5.632 126.089 120.570 -0.188 0.000 2.646 482 I HA 0.456 4.625 4.170 -0.001 0.000 0.299 482 I C -2.289 173.772 176.117 -0.093 0.000 1.036 482 I CA -2.229 59.001 61.300 -0.116 0.000 1.074 482 I CB 3.098 41.044 38.000 -0.090 0.000 1.258 482 I HN 0.462 nan 8.210 nan 0.000 0.430 483 P HA 0.121 nan 4.420 nan 0.000 0.270 483 P C 0.198 177.477 177.300 -0.035 0.000 1.242 483 P CA 0.014 63.086 63.100 -0.047 0.000 0.768 483 P CB 0.632 32.313 31.700 -0.031 0.000 0.820 484 G N 3.575 112.354 108.800 -0.034 0.000 3.651 484 G HA2 0.225 4.185 3.960 -0.001 0.000 0.279 484 G HA3 0.225 4.185 3.960 -0.001 0.000 0.279 484 G C -1.830 173.060 174.900 -0.016 0.000 1.024 484 G CA -0.635 44.451 45.100 -0.023 0.000 0.813 484 G HN 0.342 nan 8.290 nan 0.000 0.518 491 V N 5.645 125.422 119.914 -0.228 0.000 2.370 491 V HA 0.289 4.408 4.120 -0.001 0.000 0.257 491 V C 1.424 177.451 176.094 -0.112 0.000 1.064 491 V CA 0.438 62.611 62.300 -0.210 0.000 0.975 491 V CB 0.803 32.421 31.823 -0.342 0.000 1.067 491 V HN 0.956 nan 8.190 nan 0.000 0.485 492 A N 4.135 126.900 122.820 -0.092 0.000 1.929 492 A HA 0.108 4.428 4.320 -0.001 0.000 0.216 492 A C 1.265 178.850 177.584 0.001 0.000 1.176 492 A CA 1.268 53.272 52.037 -0.055 0.000 0.628 492 A CB 0.106 19.032 19.000 -0.123 0.000 0.816 492 A HN 0.738 nan 8.150 nan 0.000 0.444 493 S N -0.970 114.724 115.700 -0.011 0.000 2.536 493 S HA 0.521 4.991 4.470 -0.001 0.000 0.271 493 S C -2.482 172.169 174.600 0.084 0.000 1.134 493 S CA -0.637 57.584 58.200 0.035 0.000 0.897 493 S CB 1.785 64.947 63.200 -0.064 0.000 1.094 493 S HN 0.247 nan 8.310 nan 0.000 0.473 494 D N 2.041 122.526 120.400 0.141 0.000 2.613 494 D HA 0.414 5.053 4.640 -0.001 0.000 0.230 494 D C -1.196 175.122 176.300 0.031 0.000 1.365 494 D CA -0.059 54.013 54.000 0.121 0.000 0.976 494 D CB 1.686 42.815 40.800 0.549 0.000 1.415 494 D HN 0.602 nan 8.370 nan 0.000 0.589 495 T N 1.146 115.606 114.554 -0.157 0.000 2.812 495 T HA 0.623 4.973 4.350 -0.001 0.000 0.282 495 T C -0.651 173.946 174.700 -0.172 0.000 0.990 495 T CA -0.886 61.094 62.100 -0.200 0.000 0.960 495 T CB 1.523 70.303 68.868 -0.147 0.000 0.948 495 T HN 0.224 nan 8.240 nan 0.000 0.438 496 L N 3.697 124.839 121.223 -0.136 0.000 2.325 496 L HA 0.717 5.056 4.340 -0.001 0.000 0.281 496 L C -1.201 175.687 176.870 0.030 0.000 1.004 496 L CA -1.118 53.726 54.840 0.006 0.000 0.823 496 L CB 1.346 43.503 42.059 0.164 0.000 1.236 496 L HN 0.866 nan 8.230 nan 0.000 0.415 497 L N 5.884 127.149 121.223 0.070 0.000 2.296 497 L HA 0.617 4.957 4.340 -0.001 0.000 0.286 497 L C -1.092 175.837 176.870 0.099 0.000 1.023 497 L CA -0.386 54.478 54.840 0.040 0.000 0.812 497 L CB 1.058 43.115 42.059 -0.003 0.000 1.223 497 L HN 0.515 nan 8.230 nan 0.000 0.421 498 I N 5.587 126.170 120.570 0.021 0.000 2.404 498 I HA 0.546 4.715 4.170 -0.001 0.000 0.293 498 I C -0.142 175.903 176.117 -0.120 0.000 0.992 498 I CA -0.395 60.909 61.300 0.005 0.000 1.149 498 I CB 1.626 39.548 38.000 -0.129 0.000 1.315 498 I HN 0.758 nan 8.210 nan 0.000 0.446 499 R N 4.877 125.370 120.500 -0.013 0.000 2.781 499 R HA 0.688 5.028 4.340 -0.001 0.000 0.269 499 R C -3.197 173.211 176.300 0.180 0.000 1.025 499 R CA -1.909 54.182 56.100 -0.016 0.000 0.914 499 R CB 0.866 31.071 30.300 -0.158 0.000 1.236 499 R HN 0.111 nan 8.270 nan 0.000 0.465 500 P HA -0.104 nan 4.420 nan 0.000 0.266 500 P C -1.104 176.161 177.300 -0.059 0.000 1.195 500 P CA 0.052 63.127 63.100 -0.042 0.000 0.768 500 P CB 0.071 31.420 31.700 -0.585 0.000 0.838 501 Y N 3.288 123.494 120.300 -0.156 0.000 2.721 501 Y HA 0.173 4.722 4.550 -0.001 0.000 0.329 501 Y C 0.426 176.306 175.900 -0.033 0.000 1.211 501 Y CA 0.455 58.489 58.100 -0.110 0.000 1.512 501 Y CB -0.153 38.241 38.460 -0.110 0.000 1.249 501 Y HN 0.288 nan 8.280 nan 0.000 0.549 502 T N 2.293 116.508 114.554 -0.565 0.000 2.864 502 T HA 0.348 4.698 4.350 -0.001 0.000 0.299 502 T C 0.590 174.819 174.700 -0.784 0.000 1.011 502 T CA -0.183 61.603 62.100 -0.523 0.000 0.975 502 T CB 0.763 69.522 68.868 -0.181 0.000 0.962 502 T HN 0.668 nan 8.240 nan 0.000 0.448 503 S N 1.786 117.000 115.700 -0.810 0.000 2.496 503 S HA 0.033 4.502 4.470 -0.001 0.000 0.224 503 S C 0.669 175.086 174.600 -0.305 0.000 0.996 503 S CA 0.171 58.085 58.200 -0.477 0.000 0.927 503 S CB -0.340 62.725 63.200 -0.225 0.000 0.774 503 S HN 0.734 nan 8.310 nan 0.000 0.524 504 D N 2.252 122.435 120.400 -0.360 0.000 2.563 504 D HA 0.273 4.912 4.640 -0.001 0.000 0.222 504 D C -0.292 175.690 176.300 -0.531 0.000 1.145 504 D CA -0.931 52.797 54.000 -0.454 0.000 1.001 504 D CB -0.742 39.861 40.800 -0.329 0.000 1.049 504 D HN 0.368 nan 8.370 nan 0.000 0.515 505 F N 1.281 120.930 119.950 -0.502 0.000 2.529 505 F HA 0.355 4.882 4.527 -0.001 0.000 0.365 505 F C -1.286 174.022 175.800 -0.821 0.000 1.102 505 F CA -1.856 55.599 58.000 -0.909 0.000 1.271 505 F CB -0.102 38.143 39.000 -1.260 0.000 1.120 505 F HN 0.054 nan 8.300 nan 0.000 0.579 506 P HA 0.033 nan 4.420 nan 0.000 0.231 506 P C -0.587 176.666 177.300 -0.078 0.000 1.168 506 P CA 0.447 63.367 63.100 -0.299 0.000 0.779 506 P CB -0.127 31.482 31.700 -0.151 0.000 0.844 507 W N 1.178 122.620 121.300 0.237 0.000 2.359 507 W HA 0.537 5.197 4.660 -0.001 0.000 0.344 507 W C 0.285 176.946 176.519 0.236 0.000 1.170 507 W CA -1.035 56.409 57.345 0.166 0.000 1.296 507 W CB 0.042 29.549 29.460 0.079 0.000 1.197 507 W HN -0.211 nan 8.180 nan 0.000 0.618 508 K N 0.000 120.649 120.400 0.415 0.000 2.780 508 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 508 K CA 0.000 56.469 56.287 0.304 0.000 0.838 508 K CB 0.000 32.691 32.500 0.318 0.000 1.064 508 K HN 0.000 nan 8.250 nan 0.000 0.543