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 2gd4_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDA GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 2.535 122.478 119.914 0.049 0.000 2.385 17 V HA 0.789 4.909 4.120 0.001 0.000 0.277 17 V C 0.505 176.626 176.094 0.045 0.000 1.012 17 V CA 0.505 62.834 62.300 0.049 0.000 0.832 17 V CB 0.608 32.451 31.823 0.033 0.000 1.028 17 V HN 1.348 nan 8.190 nan 0.000 0.436 18 G N 3.518 112.345 108.800 0.045 0.000 2.715 18 G HA2 0.368 4.328 3.960 0.001 0.000 0.221 18 G HA3 0.368 4.328 3.960 0.001 0.000 0.221 18 G C 0.682 175.599 174.900 0.028 0.000 1.204 18 G CA 0.077 45.200 45.100 0.038 0.000 1.063 18 G HN 2.039 nan 8.290 nan 0.000 0.586 19 G N -0.144 108.669 108.800 0.021 0.000 2.627 19 G HA2 0.195 4.156 3.960 0.001 0.000 0.312 19 G HA3 0.195 4.156 3.960 0.001 0.000 0.312 19 G C 0.546 175.450 174.900 0.007 0.000 1.299 19 G CA 3.131 48.237 45.100 0.010 0.000 0.989 19 G HN 2.358 nan 8.290 nan 0.000 0.547 20 Q N -2.006 117.792 119.800 -0.002 0.000 2.582 20 Q HA 0.669 5.009 4.340 0.001 0.000 0.408 20 Q C -0.748 175.245 176.000 -0.011 0.000 0.577 20 Q CA -0.169 55.632 55.803 -0.004 0.000 0.966 20 Q CB 1.095 29.829 28.738 -0.007 0.000 0.981 20 Q HN 0.783 nan 8.270 nan 0.000 0.423 21 E N 0.438 120.627 120.200 -0.018 0.000 2.255 21 E HA 0.375 4.725 4.350 0.001 0.000 0.256 21 E C -1.328 175.244 176.600 -0.046 0.000 0.887 21 E CA -0.780 55.606 56.400 -0.024 0.000 0.782 21 E CB 1.618 31.315 29.700 -0.005 0.000 1.214 21 E HN 0.618 nan 8.360 nan 0.000 0.417 22 c N 5.453 124.007 118.600 -0.077 0.000 2.531 22 c HA 0.006 4.577 4.570 0.001 0.000 0.401 22 c C 0.518 174.555 174.090 -0.089 0.000 1.473 22 c CA -0.053 56.211 56.329 -0.108 0.000 1.472 22 c CB -1.659 40.750 42.510 -0.168 0.000 2.429 22 c HN 0.602 nan 8.230 nan 0.000 0.620 23 K N 2.027 122.379 120.400 -0.080 0.000 2.219 23 K HA 0.395 4.716 4.320 0.001 0.000 0.258 23 K C 0.676 177.224 176.600 -0.088 0.000 1.008 23 K CA 0.420 56.668 56.287 -0.065 0.000 0.928 23 K CB 0.308 32.777 32.500 -0.052 0.000 0.983 23 K HN 0.766 nan 8.250 nan 0.000 0.484 24 D N 1.030 121.387 120.400 -0.072 0.000 2.772 24 D HA 0.199 4.840 4.640 0.001 0.000 0.227 24 D C 1.113 177.345 176.300 -0.113 0.000 1.114 24 D CA 0.651 54.602 54.000 -0.083 0.000 0.832 24 D CB -0.716 40.049 40.800 -0.058 0.000 1.154 24 D HN 0.791 nan 8.370 nan 0.000 0.514 25 G N 1.373 110.078 108.800 -0.159 0.000 2.160 25 G HA2 -0.260 3.701 3.960 0.001 0.000 0.251 25 G HA3 -0.260 3.701 3.960 0.001 0.000 0.251 25 G C 0.692 175.430 174.900 -0.270 0.000 1.008 25 G CA 0.659 45.633 45.100 -0.209 0.000 0.724 25 G HN 0.757 nan 8.290 nan 0.000 0.514 26 E N -1.396 118.628 120.200 -0.294 0.000 2.460 26 E HA 0.187 4.537 4.350 0.001 0.000 0.200 26 E C 0.711 177.004 176.600 -0.511 0.000 1.011 26 E CA 0.828 57.044 56.400 -0.308 0.000 0.912 26 E CB 0.335 29.917 29.700 -0.197 0.000 0.953 26 E HN 0.550 nan 8.360 nan 0.000 0.494 27 c N 1.230 119.409 118.600 -0.702 0.000 3.236 27 c HA 0.193 4.763 4.570 0.001 0.000 0.208 27 c C -1.489 171.837 174.090 -1.273 0.000 1.879 27 c CA -0.970 54.716 56.329 -1.071 0.000 1.262 27 c CB 0.123 42.328 42.510 -0.509 0.000 2.186 27 c HN 0.228 nan 8.230 nan 0.000 0.552 28 P HA -0.167 nan 4.420 nan 0.000 0.218 28 P C 1.068 178.066 177.300 -0.504 0.000 1.146 28 P CA 1.773 64.418 63.100 -0.758 0.000 0.813 28 P CB -0.009 31.339 31.700 -0.588 0.000 0.778 29 W N -0.082 121.166 121.300 -0.086 0.000 2.584 29 W HA 0.190 4.850 4.660 0.001 0.000 0.264 29 W C 0.981 177.493 176.519 -0.011 0.000 1.264 29 W CA -0.479 56.839 57.345 -0.045 0.000 1.306 29 W CB -1.886 27.549 29.460 -0.042 0.000 1.110 29 W HN -0.105 nan 8.180 nan 0.000 0.606 30 Q N 2.268 122.050 119.800 -0.030 0.000 2.304 30 Q HA 0.308 4.649 4.340 0.001 0.000 0.301 30 Q C -0.171 175.859 176.000 0.051 0.000 1.063 30 Q CA 0.776 56.591 55.803 0.019 0.000 0.947 30 Q CB 0.749 29.400 28.738 -0.145 0.000 1.201 30 Q HN 0.305 nan 8.270 nan 0.000 0.389 31 A N 3.485 126.362 122.820 0.095 0.000 2.389 31 A HA 0.870 5.190 4.320 0.001 0.000 0.293 31 A C -1.731 175.924 177.584 0.119 0.000 1.186 31 A CA -0.711 51.395 52.037 0.114 0.000 0.828 31 A CB 1.380 20.460 19.000 0.132 0.000 1.369 31 A HN 0.713 nan 8.150 nan 0.000 0.446 32 L N 0.044 121.336 121.223 0.115 0.000 2.562 32 L HA 0.529 4.870 4.340 0.001 0.000 0.266 32 L C -1.625 175.242 176.870 -0.004 0.000 0.949 32 L CA -0.085 54.813 54.840 0.097 0.000 0.879 32 L CB 1.405 43.589 42.059 0.208 0.000 1.278 32 L HN 0.615 nan 8.230 nan 0.000 0.404 33 L N 6.137 127.273 121.223 -0.145 0.000 2.305 33 L HA 0.641 4.982 4.340 0.001 0.000 0.281 33 L C 0.071 176.690 176.870 -0.418 0.000 1.085 33 L CA -0.438 54.259 54.840 -0.238 0.000 0.813 33 L CB 1.049 42.869 42.059 -0.399 0.000 1.157 33 L HN 0.658 nan 8.230 nan 0.000 0.436 34 I N -0.326 120.231 120.570 -0.020 0.000 2.969 34 I HA 0.588 4.759 4.170 0.001 0.000 0.307 34 I C -0.984 175.412 176.117 0.465 0.000 1.149 34 I CA -0.993 60.426 61.300 0.198 0.000 1.008 34 I CB 2.285 40.343 38.000 0.098 0.000 1.232 34 I HN 0.571 nan 8.210 nan 0.000 0.435 35 N N 1.585 120.556 118.700 0.452 0.000 2.491 35 N HA 0.210 4.951 4.740 0.001 0.000 0.279 35 N C 0.391 176.006 175.510 0.174 0.000 1.236 35 N CA -0.454 52.785 53.050 0.315 0.000 0.982 35 N CB 0.626 39.219 38.487 0.176 0.000 1.194 35 N HN 0.760 nan 8.380 nan 0.000 0.582 36 E N -0.863 119.415 120.200 0.129 0.000 2.209 36 E HA -0.145 4.206 4.350 0.001 0.000 0.196 36 E C 0.618 177.253 176.600 0.058 0.000 0.993 36 E CA 1.195 57.644 56.400 0.081 0.000 0.819 36 E CB -0.017 29.722 29.700 0.065 0.000 0.745 36 E HN 0.558 nan 8.360 nan 0.000 0.477 37 E N 0.307 120.542 120.200 0.058 0.000 2.479 37 E HA -0.007 4.344 4.350 0.001 0.000 0.193 37 E C -0.333 176.295 176.600 0.047 0.000 1.049 37 E CA -0.021 56.404 56.400 0.041 0.000 0.870 37 E CB -0.057 29.661 29.700 0.031 0.000 0.944 37 E HN 0.166 nan 8.360 nan 0.000 0.492 38 N N 2.076 120.817 118.700 0.069 0.000 2.371 38 N HA -0.162 4.578 4.740 0.001 0.000 0.286 38 N C -1.395 174.157 175.510 0.070 0.000 1.438 38 N CA 0.727 53.816 53.050 0.065 0.000 0.640 38 N CB -0.394 38.110 38.487 0.029 0.000 0.914 38 N HN 0.078 nan 8.380 nan 0.000 0.495 39 E N 0.606 120.879 120.200 0.121 0.000 2.451 39 E HA 0.311 4.662 4.350 0.001 0.000 0.295 39 E C 0.269 177.007 176.600 0.231 0.000 0.966 39 E CA -0.359 56.121 56.400 0.133 0.000 0.808 39 E CB 0.919 30.702 29.700 0.138 0.000 1.242 39 E HN 0.534 nan 8.360 nan 0.000 0.412 40 G N 0.850 109.718 108.800 0.114 0.000 2.599 40 G HA2 0.485 4.446 3.960 0.001 0.000 0.264 40 G HA3 0.485 4.446 3.960 0.001 0.000 0.264 40 G C 0.057 175.095 174.900 0.231 0.000 1.200 40 G CA -0.091 45.042 45.100 0.054 0.000 0.896 40 G HN 0.516 nan 8.290 nan 0.000 0.536 41 F N -3.763 116.241 119.950 0.091 0.000 3.372 41 F HA 0.349 4.877 4.527 0.001 0.000 0.358 41 F C -0.594 175.244 175.800 0.064 0.000 1.236 41 F CA -1.499 56.544 58.000 0.072 0.000 0.789 41 F CB -0.429 38.596 39.000 0.042 0.000 1.797 41 F HN 0.574 nan 8.300 nan 0.000 0.472 42 c N 1.895 120.351 118.600 -0.241 0.000 3.097 42 c HA 0.659 5.230 4.570 0.001 0.000 0.422 42 c C 0.766 174.804 174.090 -0.086 0.000 0.999 42 c CA -0.631 55.623 56.329 -0.125 0.000 1.235 42 c CB 0.506 42.926 42.510 -0.150 0.000 1.615 42 c HN 0.891 nan 8.230 nan 0.000 0.553 43 G N 2.126 110.935 108.800 0.015 0.000 2.594 43 G HA2 0.543 4.504 3.960 0.001 0.000 0.243 43 G HA3 0.543 4.504 3.960 0.001 0.000 0.243 43 G C 0.359 175.292 174.900 0.055 0.000 1.229 43 G CA 0.675 45.802 45.100 0.044 0.000 0.843 43 G HN 1.162 nan 8.290 nan 0.000 0.578 44 G N -1.491 107.359 108.800 0.083 0.000 3.042 44 G HA2 0.651 4.612 3.960 0.001 0.000 0.278 44 G HA3 0.651 4.612 3.960 0.001 0.000 0.278 44 G C -1.035 173.953 174.900 0.148 0.000 1.371 44 G CA -0.499 44.669 45.100 0.113 0.000 1.009 44 G HN 0.720 nan 8.290 nan 0.000 0.523 45 T N 1.133 115.790 114.554 0.172 0.000 3.187 45 T HA 0.261 4.611 4.350 0.001 0.000 0.328 45 T C 0.019 174.844 174.700 0.209 0.000 0.951 45 T CA -0.245 61.978 62.100 0.206 0.000 1.049 45 T CB 0.551 69.529 68.868 0.183 0.000 1.015 45 T HN 0.445 nan 8.240 nan 0.000 0.461 46 I N 3.887 124.599 120.570 0.236 0.000 2.769 46 I HA -0.001 4.170 4.170 0.001 0.000 0.285 46 I C 1.237 177.478 176.117 0.207 0.000 1.173 46 I CA 0.296 61.730 61.300 0.223 0.000 1.389 46 I CB 0.508 38.645 38.000 0.229 0.000 1.404 46 I HN 0.628 nan 8.210 nan 0.000 0.544 47 L N 5.319 126.667 121.223 0.209 0.000 2.416 47 L HA 0.092 4.433 4.340 0.001 0.000 0.216 47 L C 0.802 177.800 176.870 0.213 0.000 1.098 47 L CA 0.420 55.379 54.840 0.197 0.000 0.840 47 L CB -0.033 42.156 42.059 0.217 0.000 0.981 47 L HN 0.889 nan 8.230 nan 0.000 0.462 48 S N -2.398 113.447 115.700 0.240 0.000 2.690 48 S HA -0.002 4.469 4.470 0.001 0.000 0.264 48 S C 0.359 175.058 174.600 0.165 0.000 1.040 48 S CA -0.519 57.838 58.200 0.261 0.000 0.869 48 S CB 0.374 63.702 63.200 0.213 0.000 1.132 48 S HN 0.218 nan 8.310 nan 0.000 0.474 49 E N 0.272 120.467 120.200 -0.009 0.000 2.339 49 E HA -0.139 4.211 4.350 0.001 0.000 0.201 49 E C 0.458 176.666 176.600 -0.654 0.000 1.015 49 E CA 1.644 57.764 56.400 -0.466 0.000 0.841 49 E CB -0.455 28.792 29.700 -0.756 0.000 0.754 49 E HN 0.598 nan 8.360 nan 0.000 0.508 50 F N -0.970 118.842 119.950 -0.230 0.000 2.577 50 F HA 0.203 4.730 4.527 0.001 0.000 0.282 50 F C 0.417 176.057 175.800 -0.267 0.000 0.957 50 F CA -0.364 57.416 58.000 -0.367 0.000 1.168 50 F CB 0.222 38.834 39.000 -0.646 0.000 0.958 50 F HN -0.186 nan 8.300 nan 0.000 0.702 51 Y N 1.765 122.187 120.300 0.204 0.000 2.320 51 Y HA 0.478 5.028 4.550 0.001 0.000 0.334 51 Y C 0.175 176.149 175.900 0.125 0.000 1.055 51 Y CA -1.636 56.546 58.100 0.136 0.000 1.143 51 Y CB 0.499 39.024 38.460 0.108 0.000 1.193 51 Y HN -0.258 nan 8.280 nan 0.000 0.477 52 I N 4.399 125.148 120.570 0.299 0.000 2.493 52 I HA 0.239 4.410 4.170 0.001 0.000 0.298 52 I C -0.780 175.458 176.117 0.201 0.000 0.998 52 I CA -1.075 60.358 61.300 0.221 0.000 1.137 52 I CB 1.790 39.901 38.000 0.186 0.000 1.310 52 I HN 0.414 nan 8.210 nan 0.000 0.445 53 L N 5.882 127.215 121.223 0.184 0.000 2.276 53 L HA 0.520 4.861 4.340 0.001 0.000 0.286 53 L C -0.056 176.903 176.870 0.148 0.000 1.024 53 L CA 0.516 55.458 54.840 0.170 0.000 0.826 53 L CB 1.123 43.285 42.059 0.172 0.000 1.211 53 L HN 0.703 nan 8.230 nan 0.000 0.422 54 T N 3.093 117.725 114.554 0.131 0.000 2.831 54 T HA 0.850 5.201 4.350 0.001 0.000 0.287 54 T C -0.469 174.256 174.700 0.041 0.000 1.070 54 T CA -0.044 62.109 62.100 0.088 0.000 1.010 54 T CB 1.362 70.279 68.868 0.083 0.000 1.264 54 T HN 0.765 nan 8.240 nan 0.000 0.532 55 A N 0.498 123.313 122.820 -0.008 0.000 2.346 55 A HA 0.693 5.014 4.320 0.001 0.000 0.252 55 A C 1.416 178.896 177.584 -0.174 0.000 1.089 55 A CA 0.382 52.384 52.037 -0.058 0.000 0.797 55 A CB -0.233 18.740 19.000 -0.046 0.000 1.047 55 A HN 1.089 nan 8.150 nan 0.000 0.494 56 A N -0.035 122.607 122.820 -0.296 0.000 1.871 56 A HA 0.009 4.329 4.320 0.001 0.000 0.211 56 A C 1.839 178.976 177.584 -0.745 0.000 1.207 56 A CA 1.314 52.998 52.037 -0.590 0.000 0.620 56 A CB -1.039 17.385 19.000 -0.960 0.000 0.860 56 A HN 1.108 nan 8.150 nan 0.000 0.450 57 H N -0.553 117.998 119.070 -0.865 0.000 2.489 57 H HA -0.151 4.406 4.556 0.001 0.000 0.295 57 H C 1.964 177.208 175.328 -0.140 0.000 1.082 57 H CA 1.567 57.327 56.048 -0.480 0.000 1.295 57 H CB -1.220 28.383 29.762 -0.265 0.000 1.380 57 H HN 0.387 nan 8.280 nan 0.000 0.548 58 c N 1.264 119.509 118.600 -0.592 0.000 2.398 58 c HA -0.119 4.452 4.570 0.001 0.000 0.276 58 c C 3.093 177.105 174.090 -0.130 0.000 1.222 58 c CA 1.087 57.213 56.329 -0.338 0.000 1.746 58 c CB -0.954 41.416 42.510 -0.232 0.000 2.039 58 c HN 0.552 nan 8.230 nan 0.000 0.470 59 L N -1.669 119.461 121.223 -0.155 0.000 2.509 59 L HA 0.017 4.357 4.340 0.001 0.000 0.222 59 L C 2.061 178.897 176.870 -0.056 0.000 1.123 59 L CA 0.471 55.206 54.840 -0.174 0.000 0.856 59 L CB -0.893 41.063 42.059 -0.172 0.000 0.985 59 L HN 0.386 nan 8.230 nan 0.000 0.456 60 Y N 2.000 122.220 120.300 -0.133 0.000 2.441 60 Y HA -0.268 4.282 4.550 0.001 0.000 0.273 60 Y C 1.299 177.176 175.900 -0.038 0.000 1.205 60 Y CA 0.403 58.482 58.100 -0.034 0.000 1.410 60 Y CB 0.014 38.512 38.460 0.063 0.000 0.967 60 Y HN 0.391 nan 8.280 nan 0.000 0.587 61 A N -0.160 122.572 122.820 -0.146 0.000 2.507 61 A HA 0.074 4.395 4.320 0.001 0.000 0.683 61 A C -0.653 176.832 177.584 -0.164 0.000 0.208 61 A CA 0.271 52.165 52.037 -0.238 0.000 0.066 61 A CB -1.044 17.738 19.000 -0.365 0.000 3.958 61 A HN 0.362 nan 8.150 nan 0.000 0.547 62 K N 0.235 120.556 120.400 -0.131 0.000 2.664 62 K HA 0.619 4.939 4.320 0.001 0.000 0.298 62 K C -0.611 176.053 176.600 0.108 0.000 1.152 62 K CA 0.611 56.895 56.287 -0.005 0.000 1.038 62 K CB 0.650 33.136 32.500 -0.023 0.000 1.342 62 K HN 2.194 nan 8.250 nan 0.000 0.496 63 R N 2.370 123.037 120.500 0.278 0.000 1.507 63 R HA -0.122 4.219 4.340 0.001 0.000 0.404 63 R C -1.380 175.222 176.300 0.504 0.000 1.291 63 R CA 1.439 57.743 56.100 0.341 0.000 1.082 63 R CB -1.399 28.998 30.300 0.163 0.000 3.235 63 R HN 0.694 nan 8.270 nan 0.000 0.491 64 F N 0.287 120.312 119.950 0.124 0.000 2.985 64 F HA 0.862 5.390 4.527 0.001 0.000 0.322 64 F C -0.901 174.975 175.800 0.127 0.000 1.187 64 F CA -1.248 56.863 58.000 0.185 0.000 0.910 64 F CB 1.156 40.357 39.000 0.334 0.000 1.411 64 F HN 0.328 nan 8.300 nan 0.000 0.492 65 K N 0.054 120.458 120.400 0.007 0.000 2.578 65 K HA 0.699 5.019 4.320 0.001 0.000 0.287 65 K C -2.154 174.434 176.600 -0.019 0.000 1.010 65 K CA -1.086 55.125 56.287 -0.127 0.000 0.889 65 K CB 2.868 35.343 32.500 -0.041 0.000 1.514 65 K HN 0.479 nan 8.250 nan 0.000 0.424 66 V N 1.524 121.432 119.914 -0.010 0.000 2.417 66 V HA 0.454 4.575 4.120 0.001 0.000 0.291 66 V C -0.524 175.601 176.094 0.051 0.000 1.024 66 V CA -0.695 61.634 62.300 0.049 0.000 0.861 66 V CB 1.383 33.260 31.823 0.090 0.000 0.985 66 V HN 0.575 nan 8.190 nan 0.000 0.436 67 R N 3.439 123.964 120.500 0.043 0.000 2.393 67 R HA 0.766 5.107 4.340 0.001 0.000 0.310 67 R C -0.699 175.642 176.300 0.067 0.000 0.968 67 R CA -0.416 55.697 56.100 0.021 0.000 0.867 67 R CB 1.745 32.046 30.300 0.001 0.000 1.124 67 R HN 0.689 nan 8.270 nan 0.000 0.450 68 V N 1.105 121.057 119.914 0.063 0.000 3.096 68 V HA 0.680 4.801 4.120 0.001 0.000 0.319 68 V C 0.837 176.967 176.094 0.060 0.000 1.103 68 V CA -0.420 61.937 62.300 0.095 0.000 1.016 68 V CB 1.462 33.382 31.823 0.161 0.000 1.090 68 V HN 0.923 nan 8.190 nan 0.000 0.449 69 G N 1.351 110.180 108.800 0.047 0.000 2.450 69 G HA2 -0.258 3.702 3.960 0.001 0.000 0.302 69 G HA3 -0.258 3.702 3.960 0.001 0.000 0.302 69 G C -0.162 174.751 174.900 0.022 0.000 0.957 69 G CA 1.149 46.256 45.100 0.011 0.000 1.005 69 G HN 1.458 nan 8.290 nan 0.000 0.514 70 D N -1.510 118.930 120.400 0.066 0.000 2.408 70 D HA 0.419 5.059 4.640 0.001 0.000 0.243 70 D C 1.054 177.453 176.300 0.164 0.000 1.075 70 D CA -1.126 52.919 54.000 0.074 0.000 0.832 70 D CB 0.676 41.503 40.800 0.045 0.000 1.162 70 D HN 0.039 nan 8.370 nan 0.000 0.515 71 R N 3.270 123.836 120.500 0.111 0.000 2.334 71 R HA 0.162 4.502 4.340 0.001 0.000 0.216 71 R C -0.408 175.999 176.300 0.177 0.000 0.905 71 R CA -0.109 56.089 56.100 0.163 0.000 1.064 71 R CB 0.187 30.520 30.300 0.054 0.000 1.046 71 R HN 0.399 nan 8.270 nan 0.000 0.508 72 N N -0.129 118.615 118.700 0.074 0.000 2.454 72 N HA -0.004 4.736 4.740 0.001 0.000 0.291 72 N C 0.257 175.717 175.510 -0.084 0.000 1.079 72 N CA 0.036 53.093 53.050 0.010 0.000 0.893 72 N CB 2.146 40.638 38.487 0.009 0.000 1.512 72 N HN 0.006 nan 8.380 nan 0.000 0.497 73 T N -0.241 114.214 114.554 -0.166 0.000 3.009 73 T HA 0.036 4.387 4.350 0.001 0.000 0.258 73 T C 1.559 176.195 174.700 -0.106 0.000 1.063 73 T CA 1.584 63.565 62.100 -0.198 0.000 1.139 73 T CB -0.089 68.601 68.868 -0.297 0.000 0.890 73 T HN 0.457 nan 8.240 nan 0.000 0.471 74 E N 1.027 121.184 120.200 -0.071 0.000 2.268 74 E HA 0.077 4.427 4.350 0.001 0.000 0.195 74 E C 0.993 177.573 176.600 -0.034 0.000 0.995 74 E CA 0.630 57.004 56.400 -0.043 0.000 0.836 74 E CB -0.577 29.108 29.700 -0.026 0.000 0.763 74 E HN 0.882 nan 8.360 nan 0.000 0.491 75 Q N -0.678 119.101 119.800 -0.034 0.000 2.337 75 Q HA 0.517 4.857 4.340 0.001 0.000 0.260 75 Q C -0.729 175.254 176.000 -0.028 0.000 0.982 75 Q CA -0.024 55.763 55.803 -0.026 0.000 0.734 75 Q CB 1.872 30.600 28.738 -0.017 0.000 1.272 75 Q HN 0.382 nan 8.270 nan 0.000 0.461 76 E N 2.676 122.859 120.200 -0.029 0.000 2.259 76 E HA 0.208 4.559 4.350 0.001 0.000 0.281 76 E C -0.079 176.508 176.600 -0.022 0.000 1.037 76 E CA -0.482 55.901 56.400 -0.029 0.000 0.854 76 E CB 0.595 30.276 29.700 -0.031 0.000 1.051 76 E HN 0.576 nan 8.360 nan 0.000 0.409 77 E N 2.697 122.885 120.200 -0.020 0.000 4.139 77 E HA 0.406 4.756 4.350 0.001 0.000 0.227 77 E C 0.615 177.205 176.600 -0.017 0.000 1.187 77 E CA -0.195 56.195 56.400 -0.017 0.000 1.324 77 E CB -0.483 29.209 29.700 -0.013 0.000 1.207 77 E HN 1.431 nan 8.360 nan 0.000 0.422 78 G N 0.677 109.466 108.800 -0.020 0.000 2.726 78 G HA2 -0.132 3.828 3.960 0.001 0.000 0.261 78 G HA3 -0.132 3.828 3.960 0.001 0.000 0.261 78 G C 0.991 175.880 174.900 -0.018 0.000 1.352 78 G CA 1.291 46.379 45.100 -0.020 0.000 0.906 78 G HN 1.448 nan 8.290 nan 0.000 0.566 79 G N -1.562 107.228 108.800 -0.016 0.000 2.480 79 G HA2 -0.301 3.660 3.960 0.001 0.000 0.246 79 G HA3 -0.301 3.660 3.960 0.001 0.000 0.246 79 G C 0.459 175.352 174.900 -0.011 0.000 1.073 79 G CA 1.784 46.878 45.100 -0.011 0.000 0.643 79 G HN 1.548 nan 8.290 nan 0.000 0.525 80 E N 0.902 121.090 120.200 -0.020 0.000 2.331 80 E HA 0.621 4.972 4.350 0.001 0.000 0.272 80 E C 0.205 176.771 176.600 -0.055 0.000 1.036 80 E CA 0.092 56.477 56.400 -0.025 0.000 0.864 80 E CB 1.469 31.153 29.700 -0.027 0.000 1.035 80 E HN 0.864 nan 8.360 nan 0.000 0.408 81 A N 2.110 124.880 122.820 -0.083 0.000 2.435 81 A HA 0.567 4.888 4.320 0.001 0.000 0.304 81 A C -1.059 176.358 177.584 -0.278 0.000 1.064 81 A CA -0.738 51.178 52.037 -0.201 0.000 0.727 81 A CB 1.569 20.423 19.000 -0.243 0.000 1.284 81 A HN 0.351 nan 8.150 nan 0.000 0.415 82 V N 4.065 123.769 119.914 -0.350 0.000 2.376 82 V HA 0.392 4.512 4.120 0.001 0.000 0.287 82 V C -0.616 175.282 176.094 -0.326 0.000 1.015 82 V CA -0.570 61.577 62.300 -0.254 0.000 0.834 82 V CB 0.881 32.627 31.823 -0.127 0.000 1.001 82 V HN 0.906 nan 8.190 nan 0.000 0.428 83 H N 2.557 121.617 119.070 -0.017 0.000 2.567 83 H HA 0.602 5.158 4.556 0.001 0.000 0.345 83 H C -0.381 174.921 175.328 -0.044 0.000 1.169 83 H CA -0.607 55.427 56.048 -0.023 0.000 1.227 83 H CB 2.181 31.935 29.762 -0.013 0.000 1.607 83 H HN 0.633 nan 8.280 nan 0.000 0.534 84 E N 0.666 120.918 120.200 0.085 0.000 2.227 84 E HA 0.354 4.704 4.350 0.001 0.000 0.268 84 E C -0.595 175.983 176.600 -0.036 0.000 0.990 84 E CA -1.037 55.354 56.400 -0.016 0.000 0.856 84 E CB 2.212 31.903 29.700 -0.015 0.000 1.159 84 E HN 0.137 nan 8.360 nan 0.000 0.401 85 V N 2.394 122.230 119.914 -0.130 0.000 2.348 85 V HA 0.018 4.138 4.120 0.001 0.000 0.270 85 V C 1.123 177.191 176.094 -0.044 0.000 1.037 85 V CA 0.118 62.351 62.300 -0.112 0.000 0.872 85 V CB 0.860 32.520 31.823 -0.272 0.000 1.002 85 V HN 0.786 nan 8.190 nan 0.000 0.464 86 E N 3.689 123.891 120.200 0.002 0.000 2.076 86 E HA 0.012 4.363 4.350 0.001 0.000 0.190 86 E C -0.044 176.573 176.600 0.029 0.000 0.979 86 E CA 0.867 57.273 56.400 0.010 0.000 0.807 86 E CB 0.594 30.296 29.700 0.003 0.000 0.761 86 E HN 0.518 nan 8.360 nan 0.000 0.454 87 V N 1.335 121.282 119.914 0.056 0.000 2.668 87 V HA 0.244 4.365 4.120 0.001 0.000 0.304 87 V C -0.627 175.532 176.094 0.108 0.000 1.071 87 V CA -0.754 61.590 62.300 0.074 0.000 0.894 87 V CB 1.938 33.803 31.823 0.069 0.000 1.008 87 V HN -0.109 nan 8.190 nan 0.000 0.425 88 V N 6.157 126.146 119.914 0.124 0.000 2.532 88 V HA 0.599 4.719 4.120 0.001 0.000 0.295 88 V C -0.341 175.833 176.094 0.133 0.000 1.041 88 V CA -0.399 62.002 62.300 0.169 0.000 0.926 88 V CB 1.874 33.836 31.823 0.232 0.000 0.992 88 V HN 0.740 nan 8.190 nan 0.000 0.457 89 I N 4.078 124.735 120.570 0.146 0.000 2.540 89 I HA 0.249 4.420 4.170 0.001 0.000 0.280 89 I C -0.241 176.029 176.117 0.255 0.000 1.083 89 I CA -0.625 60.771 61.300 0.159 0.000 1.080 89 I CB 1.782 39.834 38.000 0.087 0.000 1.205 89 I HN 0.564 nan 8.210 nan 0.000 0.459 90 K N 3.744 124.266 120.400 0.203 0.000 2.174 90 K HA 0.346 4.667 4.320 0.001 0.000 0.275 90 K C -0.050 176.679 176.600 0.216 0.000 1.015 90 K CA -0.455 55.925 56.287 0.155 0.000 0.933 90 K CB 1.456 33.996 32.500 0.068 0.000 1.025 90 K HN 0.566 nan 8.250 nan 0.000 0.463 91 H N 3.456 122.499 119.070 -0.045 0.000 3.138 91 H HA -0.013 4.543 4.556 0.001 0.000 0.275 91 H C 1.251 176.589 175.328 0.016 0.000 0.997 91 H CA 0.652 56.592 56.048 -0.181 0.000 1.460 91 H CB 0.355 29.743 29.762 -0.623 0.000 1.524 91 H HN 0.937 nan 8.280 nan 0.000 0.532 92 N N 4.892 123.716 118.700 0.206 0.000 2.242 92 N HA -0.233 4.508 4.740 0.001 0.000 0.191 92 N C 0.647 176.254 175.510 0.162 0.000 1.005 92 N CA 1.222 54.383 53.050 0.186 0.000 0.877 92 N CB -0.165 38.395 38.487 0.123 0.000 0.983 92 N HN 0.533 nan 8.380 nan 0.000 0.439 93 R N -0.570 120.050 120.500 0.199 0.000 2.721 93 R HA 0.170 4.510 4.340 0.001 0.000 0.296 93 R C -0.533 175.561 176.300 -0.343 0.000 1.174 93 R CA -0.496 55.434 56.100 -0.283 0.000 1.129 93 R CB -0.297 29.509 30.300 -0.824 0.000 1.316 93 R HN 0.212 nan 8.270 nan 0.000 0.571 94 F N 0.436 120.294 119.950 -0.154 0.000 2.379 94 F HA 0.355 4.883 4.527 0.001 0.000 0.332 94 F C -0.428 175.294 175.800 -0.130 0.000 1.096 94 F CA -0.036 57.903 58.000 -0.102 0.000 1.105 94 F CB 1.364 40.324 39.000 -0.067 0.000 1.189 94 F HN -0.174 nan 8.300 nan 0.000 0.515 95 T N 4.852 118.595 114.554 -1.352 0.000 2.952 95 T HA 0.224 4.575 4.350 0.001 0.000 0.305 95 T C 0.186 174.053 174.700 -1.389 0.000 1.064 95 T CA -0.949 60.452 62.100 -1.164 0.000 1.008 95 T CB 1.841 70.405 68.868 -0.507 0.000 1.078 95 T HN 0.711 nan 8.240 nan 0.000 0.459 96 K N 0.626 120.373 120.400 -1.089 0.000 2.525 96 K HA 0.052 4.372 4.320 0.001 0.000 0.192 96 K C 0.992 177.484 176.600 -0.180 0.000 1.029 96 K CA 0.688 56.590 56.287 -0.641 0.000 1.029 96 K CB 0.227 32.438 32.500 -0.480 0.000 0.814 96 K HN 0.597 nan 8.250 nan 0.000 0.503 97 E N -0.959 119.070 120.200 -0.286 0.000 2.481 97 E HA -0.025 4.326 4.350 0.001 0.000 0.198 97 E C 0.913 177.374 176.600 -0.231 0.000 1.027 97 E CA 0.596 56.864 56.400 -0.219 0.000 0.900 97 E CB 0.874 30.469 29.700 -0.176 0.000 0.993 97 E HN 0.274 nan 8.360 nan 0.000 0.482 98 T N -4.034 110.389 114.554 -0.220 0.000 3.147 98 T HA -0.042 4.309 4.350 0.001 0.000 0.275 98 T C 0.216 174.830 174.700 -0.143 0.000 0.879 98 T CA -0.374 61.610 62.100 -0.193 0.000 0.863 98 T CB -0.187 68.620 68.868 -0.102 0.000 1.236 98 T HN 0.062 nan 8.240 nan 0.000 0.582 99 Y N 1.703 121.731 120.300 -0.452 0.000 3.875 99 Y HA -0.118 4.433 4.550 0.001 0.000 0.216 99 Y C 0.318 176.236 175.900 0.030 0.000 1.148 99 Y CA 0.669 58.595 58.100 -0.290 0.000 1.629 99 Y CB -2.128 35.950 38.460 -0.636 0.000 1.506 99 Y HN 0.528 nan 8.280 nan 0.000 0.629 100 D N -0.855 119.619 120.400 0.124 0.000 2.283 100 D HA 0.390 5.030 4.640 0.001 0.000 0.248 100 D C 0.285 176.837 176.300 0.420 0.000 1.072 100 D CA -0.198 53.958 54.000 0.260 0.000 0.929 100 D CB 0.223 41.209 40.800 0.311 0.000 1.182 100 D HN -0.001 nan 8.370 nan 0.000 0.433 101 F N 0.243 120.227 119.950 0.056 0.000 3.039 101 F HA -0.221 4.307 4.527 0.001 0.000 0.287 101 F C 0.150 175.928 175.800 -0.037 0.000 0.956 101 F CA 0.345 58.274 58.000 -0.119 0.000 0.971 101 F CB -1.407 37.417 39.000 -0.295 0.000 0.943 101 F HN 0.295 nan 8.300 nan 0.000 0.766 102 D N 2.153 122.624 120.400 0.118 0.000 2.479 102 D HA 0.633 5.273 4.640 0.001 0.000 0.218 102 D C -0.042 176.172 176.300 -0.144 0.000 1.131 102 D CA 0.031 54.047 54.000 0.026 0.000 0.916 102 D CB 0.304 41.222 40.800 0.196 0.000 1.022 102 D HN 0.431 nan 8.370 nan 0.000 0.515 103 I N 1.074 121.476 120.570 -0.279 0.000 3.033 103 I HA 0.702 4.872 4.170 0.001 0.000 0.306 103 I C -2.151 173.852 176.117 -0.190 0.000 1.473 103 I CA -0.584 60.560 61.300 -0.261 0.000 0.951 103 I CB 1.675 39.371 38.000 -0.507 0.000 1.338 103 I HN 0.394 nan 8.210 nan 0.000 0.518 104 A N 3.194 126.046 122.820 0.053 0.000 2.581 104 A HA 0.618 4.939 4.320 0.001 0.000 0.294 104 A C -2.216 175.563 177.584 0.325 0.000 1.035 104 A CA -0.404 51.803 52.037 0.283 0.000 0.684 104 A CB 1.095 20.164 19.000 0.115 0.000 1.282 104 A HN 0.474 nan 8.150 nan 0.000 0.417 105 V N 1.549 121.648 119.914 0.308 0.000 2.667 105 V HA 0.655 4.776 4.120 0.001 0.000 0.308 105 V C -0.464 175.703 176.094 0.121 0.000 1.048 105 V CA -0.509 61.862 62.300 0.117 0.000 0.928 105 V CB 1.658 33.394 31.823 -0.146 0.000 1.004 105 V HN 0.710 nan 8.190 nan 0.000 0.444 106 L N 4.614 125.938 121.223 0.169 0.000 2.349 106 L HA 0.614 4.955 4.340 0.001 0.000 0.278 106 L C -0.113 176.945 176.870 0.313 0.000 0.996 106 L CA -0.447 54.520 54.840 0.211 0.000 0.825 106 L CB 1.699 43.882 42.059 0.206 0.000 1.243 106 L HN 0.558 nan 8.230 nan 0.000 0.412 107 R N 3.648 124.330 120.500 0.304 0.000 2.294 107 R HA 0.624 4.964 4.340 0.001 0.000 0.319 107 R C -0.904 175.482 176.300 0.142 0.000 0.984 107 R CA -0.556 55.746 56.100 0.336 0.000 0.861 107 R CB 1.059 31.577 30.300 0.362 0.000 1.104 107 R HN 0.581 nan 8.270 nan 0.000 0.451 108 L N 3.859 125.151 121.223 0.116 0.000 2.454 108 L HA 0.293 4.633 4.340 0.001 0.000 0.256 108 L C 1.425 178.343 176.870 0.079 0.000 1.136 108 L CA -0.342 54.547 54.840 0.081 0.000 0.804 108 L CB 1.037 43.124 42.059 0.047 0.000 1.181 108 L HN 0.646 nan 8.230 nan 0.000 0.469 109 K N -0.473 119.964 120.400 0.061 0.000 2.137 109 K HA 0.032 4.352 4.320 0.001 0.000 0.202 109 K C -0.000 176.657 176.600 0.096 0.000 1.052 109 K CA 0.893 57.211 56.287 0.052 0.000 0.961 109 K CB 0.166 32.685 32.500 0.032 0.000 0.741 109 K HN 0.750 nan 8.250 nan 0.000 0.452 110 T N 1.058 115.674 114.554 0.103 0.000 2.906 110 T HA 0.259 4.610 4.350 0.001 0.000 0.302 110 T C -2.783 171.870 174.700 -0.078 0.000 1.002 110 T CA -2.264 59.889 62.100 0.088 0.000 0.988 110 T CB 1.652 70.569 68.868 0.081 0.000 0.972 110 T HN -0.108 nan 8.240 nan 0.000 0.447 111 P HA -0.041 nan 4.420 nan 0.000 0.266 111 P C 0.109 177.018 177.300 -0.651 0.000 1.162 111 P CA -0.057 62.576 63.100 -0.778 0.000 0.758 111 P CB 0.720 31.751 31.700 -1.115 0.000 0.774 112 I N 1.664 121.772 120.570 -0.770 0.000 2.882 112 I HA 0.081 4.251 4.170 0.001 0.000 0.286 112 I C 0.896 176.768 176.117 -0.408 0.000 1.139 112 I CA 0.318 61.295 61.300 -0.538 0.000 1.379 112 I CB -0.009 37.806 38.000 -0.308 0.000 1.410 112 I HN 0.271 nan 8.210 nan 0.000 0.594 113 T N 5.033 119.499 114.554 -0.146 0.000 2.842 113 T HA 0.399 4.750 4.350 0.001 0.000 0.308 113 T C -0.224 174.473 174.700 -0.006 0.000 1.041 113 T CA -0.477 61.526 62.100 -0.161 0.000 0.964 113 T CB -0.028 68.810 68.868 -0.050 0.000 0.972 113 T HN 0.076 nan 8.240 nan 0.000 0.460 114 F N 4.039 123.973 119.950 -0.028 0.000 2.607 114 F HA 0.425 4.952 4.527 0.001 0.000 0.374 114 F C 1.292 177.087 175.800 -0.010 0.000 1.104 114 F CA -0.614 57.378 58.000 -0.013 0.000 1.296 114 F CB 0.063 39.056 39.000 -0.012 0.000 1.085 114 F HN 0.608 nan 8.300 nan 0.000 0.584 115 R N 1.064 121.680 120.500 0.194 0.000 2.756 115 R HA 0.584 4.924 4.340 0.001 0.000 0.273 115 R C -1.199 175.118 176.300 0.029 0.000 1.030 115 R CA -1.308 54.844 56.100 0.085 0.000 0.887 115 R CB 0.589 30.925 30.300 0.060 0.000 1.274 115 R HN 0.335 nan 8.270 nan 0.000 0.461 116 M N 2.359 121.960 119.600 0.001 0.000 2.235 116 M HA 0.071 4.552 4.480 0.001 0.000 0.336 116 M C -0.080 176.189 176.300 -0.053 0.000 1.146 116 M CA 1.319 56.597 55.300 -0.035 0.000 1.018 116 M CB -0.362 32.219 32.600 -0.032 0.000 1.694 116 M HN 0.787 nan 8.290 nan 0.000 0.451 117 N N 0.491 119.128 118.700 -0.105 0.000 2.900 117 N HA -0.154 4.586 4.740 0.001 0.000 0.240 117 N C -1.176 174.256 175.510 -0.130 0.000 0.953 117 N CA 1.246 54.214 53.050 -0.137 0.000 0.950 117 N CB -1.574 36.863 38.487 -0.084 0.000 1.102 117 N HN 0.479 nan 8.380 nan 0.000 0.593 118 V N -0.732 119.133 119.914 -0.081 0.000 2.488 118 V HA 0.926 5.047 4.120 0.001 0.000 0.293 118 V C 0.040 176.092 176.094 -0.069 0.000 1.027 118 V CA -0.328 61.959 62.300 -0.022 0.000 0.862 118 V CB 1.702 33.582 31.823 0.096 0.000 1.008 118 V HN 0.442 nan 8.190 nan 0.000 0.428 119 A N 6.464 129.183 122.820 -0.169 0.000 2.586 119 A HA 0.970 5.290 4.320 0.001 0.000 0.291 119 A C -3.245 174.250 177.584 -0.149 0.000 1.062 119 A CA -1.080 50.685 52.037 -0.454 0.000 0.666 119 A CB 1.955 20.766 19.000 -0.315 0.000 1.281 119 A HN 0.513 nan 8.150 nan 0.000 0.421 120 P HA 0.587 nan 4.420 nan 0.000 0.297 120 P C -0.299 177.093 177.300 0.154 0.000 1.303 120 P CA 0.041 63.174 63.100 0.054 0.000 0.753 120 P CB 1.167 32.861 31.700 -0.010 0.000 1.281 121 A N -0.910 121.892 122.820 -0.030 0.000 2.435 121 A HA 0.576 4.896 4.320 0.001 0.000 0.304 121 A C -0.347 177.148 177.584 -0.147 0.000 1.064 121 A CA -0.515 51.295 52.037 -0.378 0.000 0.727 121 A CB 0.455 19.071 19.000 -0.640 0.000 1.284 121 A HN 0.570 nan 8.150 nan 0.000 0.415 122 C N 1.011 120.220 119.300 -0.152 0.000 2.520 122 C HA 0.660 5.121 4.460 0.001 0.000 0.376 122 C C 0.488 175.631 174.990 0.255 0.000 1.268 122 C CA -0.390 58.681 59.018 0.087 0.000 2.414 122 C CB -0.280 27.555 27.740 0.159 0.000 2.521 122 C HN 0.735 nan 8.230 nan 0.000 0.618 123 L N 1.046 122.416 121.223 0.245 0.000 2.347 123 L HA 0.627 4.968 4.340 0.001 0.000 0.268 123 L C -0.036 176.931 176.870 0.162 0.000 1.019 123 L CA -0.112 54.851 54.840 0.205 0.000 0.806 123 L CB 0.403 42.550 42.059 0.147 0.000 1.339 123 L HN 0.628 nan 8.230 nan 0.000 0.463 124 E N -0.675 119.521 120.200 -0.006 0.000 2.216 124 E HA 0.543 4.893 4.350 0.001 0.000 0.260 124 E C 0.638 177.264 176.600 0.042 0.000 0.880 124 E CA 0.049 56.448 56.400 -0.001 0.000 0.765 124 E CB 1.256 30.919 29.700 -0.063 0.000 1.174 124 E HN 0.543 nan 8.360 nan 0.000 0.417 125 R N 3.602 124.117 120.500 0.024 0.000 2.487 125 R HA -0.380 3.960 4.340 0.001 0.000 0.192 125 R C 1.417 177.711 176.300 -0.010 0.000 0.995 125 R CA 3.053 59.156 56.100 0.006 0.000 0.645 125 R CB -2.401 27.900 30.300 0.002 0.000 0.840 125 R HN 0.782 nan 8.270 nan 0.000 0.351 126 D N -1.572 118.826 120.400 -0.005 0.000 2.269 126 D HA -0.232 4.409 4.640 0.001 0.000 0.191 126 D C 1.599 177.889 176.300 -0.017 0.000 1.007 126 D CA 2.204 56.195 54.000 -0.016 0.000 0.855 126 D CB -0.665 40.137 40.800 0.003 0.000 0.979 126 D HN 0.728 nan 8.370 nan 0.000 0.452 127 W N 1.657 122.858 121.300 -0.165 0.000 2.290 127 W HA -0.316 4.345 4.660 0.001 0.000 0.323 127 W C 2.453 178.817 176.519 -0.258 0.000 1.260 127 W CA 2.890 60.102 57.345 -0.222 0.000 1.266 127 W CB -0.769 28.529 29.460 -0.270 0.000 1.149 127 W HN 0.061 nan 8.180 nan 0.000 0.482 128 A N 0.245 123.018 122.820 -0.077 0.000 1.852 128 A HA -0.345 3.976 4.320 0.001 0.000 0.217 128 A C 1.815 179.190 177.584 -0.349 0.000 1.215 128 A CA 2.307 54.192 52.037 -0.254 0.000 0.641 128 A CB -1.410 17.532 19.000 -0.096 0.000 0.838 128 A HN 0.472 nan 8.150 nan 0.000 0.450 129 E N -0.106 119.950 120.200 -0.240 0.000 2.393 129 E HA -0.135 4.215 4.350 0.001 0.000 0.201 129 E C 1.124 177.549 176.600 -0.292 0.000 1.025 129 E CA 1.041 57.291 56.400 -0.250 0.000 0.856 129 E CB -0.170 29.425 29.700 -0.175 0.000 0.771 129 E HN 0.667 nan 8.360 nan 0.000 0.526 130 S N -0.503 114.987 115.700 -0.349 0.000 2.526 130 S HA 0.159 4.630 4.470 0.001 0.000 0.245 130 S C 0.907 175.226 174.600 -0.468 0.000 1.103 130 S CA -0.419 57.572 58.200 -0.349 0.000 1.095 130 S CB 0.324 63.356 63.200 -0.281 0.000 0.826 130 S HN 0.109 nan 8.310 nan 0.000 0.468 131 M N 0.451 119.799 119.600 -0.421 0.000 2.806 131 M HA -0.245 4.236 4.480 0.001 0.000 0.148 131 M C 1.621 177.485 176.300 -0.727 0.000 0.696 131 M CA 2.475 57.323 55.300 -0.754 0.000 0.564 131 M CB -3.258 28.977 32.600 -0.607 0.000 2.074 131 M HN 0.820 nan 8.290 nan 0.000 0.263 132 T N -2.719 111.589 114.554 -0.410 0.000 3.035 132 T HA 0.116 4.466 4.350 0.001 0.000 0.259 132 T C 0.820 175.431 174.700 -0.149 0.000 1.078 132 T CA 0.898 62.832 62.100 -0.275 0.000 1.132 132 T CB 0.168 68.908 68.868 -0.215 0.000 0.900 132 T HN 0.470 nan 8.240 nan 0.000 0.480 133 Q N 0.975 120.727 119.800 -0.080 0.000 2.414 133 Q HA 0.177 4.517 4.340 0.001 0.000 0.288 133 Q C 1.113 177.228 176.000 0.191 0.000 1.086 133 Q CA 0.182 56.023 55.803 0.062 0.000 0.943 133 Q CB 0.778 29.580 28.738 0.108 0.000 1.282 133 Q HN 0.080 nan 8.270 nan 0.000 0.438 134 K N -0.039 120.429 120.400 0.114 0.000 2.057 134 K HA 0.004 4.324 4.320 0.001 0.000 0.206 134 K C 0.386 177.032 176.600 0.077 0.000 1.050 134 K CA 1.590 57.940 56.287 0.106 0.000 0.935 134 K CB 0.039 32.562 32.500 0.037 0.000 0.715 134 K HN 0.882 nan 8.250 nan 0.000 0.439 135 T N -3.956 110.587 114.554 -0.018 0.000 2.841 135 T HA 0.777 5.128 4.350 0.001 0.000 0.296 135 T C 0.036 174.563 174.700 -0.289 0.000 1.166 135 T CA -0.691 61.295 62.100 -0.190 0.000 1.007 135 T CB 2.121 70.922 68.868 -0.112 0.000 1.253 135 T HN 0.124 nan 8.240 nan 0.000 0.511 136 G N -0.533 108.022 108.800 -0.408 0.000 2.727 136 G HA2 0.692 4.652 3.960 0.001 0.000 0.289 136 G HA3 0.692 4.652 3.960 0.001 0.000 0.289 136 G C -1.716 172.958 174.900 -0.377 0.000 1.418 136 G CA -1.005 43.839 45.100 -0.426 0.000 0.818 136 G HN 0.895 nan 8.290 nan 0.000 0.486 137 I N 1.640 122.034 120.570 -0.293 0.000 2.466 137 I HA 0.281 4.452 4.170 0.001 0.000 0.279 137 I C 0.287 176.316 176.117 -0.147 0.000 1.033 137 I CA -0.933 60.269 61.300 -0.164 0.000 1.123 137 I CB 1.619 39.622 38.000 0.005 0.000 1.237 137 I HN 0.419 nan 8.210 nan 0.000 0.460 138 V N 3.641 123.467 119.914 -0.147 0.000 2.785 138 V HA 0.859 4.980 4.120 0.001 0.000 0.300 138 V C 0.150 176.259 176.094 0.025 0.000 1.062 138 V CA -0.023 62.284 62.300 0.012 0.000 1.029 138 V CB 1.509 33.428 31.823 0.160 0.000 1.024 138 V HN 0.801 nan 8.190 nan 0.000 0.477 139 S N 1.516 117.240 115.700 0.040 0.000 2.565 139 S HA 1.000 5.470 4.470 0.001 0.000 0.269 139 S C -0.227 174.321 174.600 -0.086 0.000 1.153 139 S CA -0.121 58.056 58.200 -0.039 0.000 0.835 139 S CB 1.329 64.487 63.200 -0.069 0.000 1.122 139 S HN 2.266 nan 8.310 nan 0.000 0.462 140 G N 0.029 108.703 108.800 -0.210 0.000 2.335 140 G HA2 0.469 4.429 3.960 0.001 0.000 0.291 140 G HA3 0.469 4.429 3.960 0.001 0.000 0.291 140 G C -1.768 172.876 174.900 -0.428 0.000 1.261 140 G CA -0.696 44.217 45.100 -0.313 0.000 0.871 140 G HN 0.671 nan 8.290 nan 0.000 0.491 141 F N 2.093 122.063 119.950 0.034 0.000 2.850 141 F HA 0.486 5.013 4.527 0.001 0.000 0.329 141 F C 1.532 177.360 175.800 0.046 0.000 1.182 141 F CA -0.175 57.845 58.000 0.032 0.000 1.270 141 F CB 0.777 39.791 39.000 0.025 0.000 0.979 141 F HN 0.694 nan 8.300 nan 0.000 0.506 142 G N 0.678 109.582 108.800 0.173 0.000 2.335 142 G HA2 0.113 4.073 3.960 0.001 0.000 0.285 142 G HA3 0.113 4.073 3.960 0.001 0.000 0.285 142 G C 1.012 175.992 174.900 0.133 0.000 1.448 142 G CA -0.330 44.856 45.100 0.143 0.000 1.070 142 G HN 0.171 nan 8.290 nan 0.000 0.564 143 R N -1.923 118.642 120.500 0.110 0.000 1.128 143 R HA 0.415 4.755 4.340 0.001 0.000 0.078 143 R C 0.428 176.788 176.300 0.099 0.000 0.715 143 R CA 0.878 57.039 56.100 0.103 0.000 2.061 143 R CB -0.328 30.032 30.300 0.099 0.000 0.798 143 R HN 0.587 nan 8.270 nan 0.000 0.757 144 T N -1.697 112.922 114.554 0.108 0.000 5.047 144 T HA 0.207 4.557 4.350 0.001 0.000 0.324 144 T C -0.734 174.077 174.700 0.186 0.000 0.885 144 T CA -0.522 61.647 62.100 0.115 0.000 0.672 144 T CB -0.659 68.270 68.868 0.101 0.000 0.762 144 T HN 0.759 nan 8.240 nan 0.000 0.353 148 K N 1.164 121.644 120.400 0.132 0.000 3.237 148 K HA 0.581 4.902 4.320 0.001 0.000 0.197 148 K C -0.018 176.651 176.600 0.114 0.000 1.133 148 K CA 0.142 56.493 56.287 0.108 0.000 0.944 148 K CB 0.792 33.343 32.500 0.085 0.000 0.952 148 K HN 0.276 nan 8.250 nan 0.000 0.515 149 G N -0.072 108.810 108.800 0.136 0.000 2.695 149 G HA2 0.483 4.443 3.960 0.001 0.000 0.213 149 G HA3 0.483 4.443 3.960 0.001 0.000 0.213 149 G C -0.080 174.867 174.900 0.079 0.000 1.406 149 G CA -0.687 44.477 45.100 0.106 0.000 1.049 149 G HN 0.473 nan 8.290 nan 0.000 0.573 150 R N -0.318 120.223 120.500 0.068 0.000 2.543 150 R HA 0.268 4.609 4.340 0.001 0.000 0.268 150 R C 0.053 176.398 176.300 0.074 0.000 1.067 150 R CA -0.366 55.769 56.100 0.060 0.000 1.142 150 R CB 0.780 31.107 30.300 0.044 0.000 1.110 150 R HN 0.471 nan 8.270 nan 0.000 0.549 151 Q N 0.439 120.281 119.800 0.071 0.000 2.354 151 Q HA 0.089 4.430 4.340 0.001 0.000 0.244 151 Q C -0.355 175.699 176.000 0.089 0.000 0.969 151 Q CA 0.085 55.940 55.803 0.087 0.000 0.885 151 Q CB 1.599 30.382 28.738 0.076 0.000 1.241 151 Q HN 0.398 nan 8.270 nan 0.000 0.461 152 S N 0.361 116.137 115.700 0.127 0.000 2.565 152 S HA 0.117 4.588 4.470 0.001 0.000 0.274 152 S C 0.762 175.436 174.600 0.124 0.000 1.309 152 S CA -0.459 57.823 58.200 0.137 0.000 1.043 152 S CB 0.877 64.186 63.200 0.182 0.000 0.939 152 S HN 0.661 nan 8.310 nan 0.000 0.504 153 T N 5.028 119.633 114.554 0.085 0.000 2.896 153 T HA 0.105 4.456 4.350 0.001 0.000 0.263 153 T C 0.846 175.592 174.700 0.077 0.000 1.050 153 T CA 0.888 63.009 62.100 0.035 0.000 1.140 153 T CB -0.016 68.867 68.868 0.024 0.000 0.877 153 T HN 0.530 nan 8.240 nan 0.000 0.457 154 R N 0.407 121.004 120.500 0.160 0.000 2.691 154 R HA 0.570 4.911 4.340 0.001 0.000 0.259 154 R C -0.980 175.543 176.300 0.372 0.000 1.048 154 R CA -1.026 55.212 56.100 0.230 0.000 1.086 154 R CB 0.710 31.079 30.300 0.115 0.000 1.166 154 R HN 0.045 nan 8.270 nan 0.000 0.526 155 L N 2.131 123.516 121.223 0.270 0.000 2.334 155 L HA 0.229 4.569 4.340 0.001 0.000 0.286 155 L C -0.658 176.133 176.870 -0.131 0.000 1.108 155 L CA 0.231 54.984 54.840 -0.145 0.000 0.875 155 L CB -0.255 41.608 42.059 -0.327 0.000 1.246 155 L HN 0.352 nan 8.230 nan 0.000 0.439 156 K N 5.787 126.129 120.400 -0.098 0.000 2.154 156 K HA 0.604 4.924 4.320 0.001 0.000 0.264 156 K C -0.271 176.273 176.600 -0.093 0.000 1.008 156 K CA -0.263 55.988 56.287 -0.060 0.000 0.937 156 K CB 1.121 33.616 32.500 -0.009 0.000 1.002 156 K HN 0.757 nan 8.250 nan 0.000 0.469 157 M N 1.531 121.093 119.600 -0.063 0.000 2.572 157 M HA 0.672 5.152 4.480 0.001 0.000 0.299 157 M C -1.503 174.780 176.300 -0.028 0.000 1.205 157 M CA -1.109 54.158 55.300 -0.056 0.000 0.876 157 M CB 2.014 34.570 32.600 -0.072 0.000 1.728 157 M HN 0.651 nan 8.290 nan 0.000 0.458 158 L N 0.436 121.646 121.223 -0.021 0.000 2.545 158 L HA 0.634 4.975 4.340 0.001 0.000 0.258 158 L C -1.394 175.457 176.870 -0.032 0.000 0.942 158 L CA -0.390 54.443 54.840 -0.013 0.000 0.855 158 L CB 2.527 44.591 42.059 0.008 0.000 1.374 158 L HN 1.027 nan 8.230 nan 0.000 0.411 159 E N 2.173 122.354 120.200 -0.032 0.000 2.374 159 E HA 0.603 4.953 4.350 0.001 0.000 0.260 159 E C -1.277 175.281 176.600 -0.070 0.000 1.101 159 E CA -0.513 55.851 56.400 -0.060 0.000 0.907 159 E CB 1.522 31.202 29.700 -0.034 0.000 1.014 159 E HN 0.593 nan 8.360 nan 0.000 0.427 160 V N 0.940 120.776 119.914 -0.130 0.000 2.697 160 V HA 0.416 4.536 4.120 0.001 0.000 0.300 160 V C -2.776 173.231 176.094 -0.145 0.000 1.115 160 V CA -2.294 59.944 62.300 -0.103 0.000 0.912 160 V CB 1.217 32.990 31.823 -0.084 0.000 1.024 160 V HN 0.595 nan 8.190 nan 0.000 0.431 161 P HA 0.256 nan 4.420 nan 0.000 0.268 161 P C -0.828 176.462 177.300 -0.017 0.000 1.204 161 P CA 0.359 63.432 63.100 -0.044 0.000 0.768 161 P CB 0.128 31.824 31.700 -0.006 0.000 0.842 162 Y N 1.352 121.644 120.300 -0.014 0.000 2.457 162 Y HA 0.197 4.748 4.550 0.001 0.000 0.341 162 Y C 0.893 176.746 175.900 -0.079 0.000 1.240 162 Y CA 0.431 58.526 58.100 -0.008 0.000 1.437 162 Y CB 0.405 38.829 38.460 -0.060 0.000 1.328 162 Y HN 0.083 nan 8.280 nan 0.000 0.588 163 V N 2.044 122.013 119.914 0.092 0.000 2.628 163 V HA 0.122 4.242 4.120 0.001 0.000 0.306 163 V C -0.650 175.401 176.094 -0.071 0.000 1.045 163 V CA -1.364 60.851 62.300 -0.142 0.000 0.905 163 V CB 1.834 33.348 31.823 -0.515 0.000 0.997 163 V HN 0.666 nan 8.190 nan 0.000 0.436 164 D N 2.579 122.928 120.400 -0.085 0.000 2.402 164 D HA 0.009 4.649 4.640 0.001 0.000 0.268 164 D C 1.389 177.681 176.300 -0.013 0.000 1.294 164 D CA 0.447 54.422 54.000 -0.042 0.000 0.945 164 D CB 0.464 41.249 40.800 -0.026 0.000 1.112 164 D HN 0.553 nan 8.370 nan 0.000 0.517 165 R N 3.654 124.151 120.500 -0.005 0.000 2.168 165 R HA -0.356 3.985 4.340 0.001 0.000 0.242 165 R C 1.204 177.526 176.300 0.037 0.000 1.123 165 R CA 2.583 58.697 56.100 0.024 0.000 0.928 165 R CB -0.334 29.971 30.300 0.008 0.000 0.873 165 R HN 0.512 nan 8.270 nan 0.000 0.434 166 N N -0.192 118.521 118.700 0.022 0.000 2.334 166 N HA -0.131 4.609 4.740 0.001 0.000 0.187 166 N C 1.487 177.025 175.510 0.046 0.000 1.016 166 N CA 1.750 54.818 53.050 0.029 0.000 0.879 166 N CB -0.035 38.461 38.487 0.015 0.000 0.965 166 N HN 0.245 nan 8.380 nan 0.000 0.438 167 S N -0.589 115.144 115.700 0.055 0.000 2.387 167 S HA -0.044 4.426 4.470 0.001 0.000 0.221 167 S C 2.133 176.821 174.600 0.146 0.000 1.041 167 S CA 0.196 58.452 58.200 0.093 0.000 0.959 167 S CB -0.611 62.646 63.200 0.095 0.000 0.843 167 S HN 0.593 nan 8.310 nan 0.000 0.488 168 c N 2.899 121.585 118.600 0.144 0.000 2.363 168 c HA -0.211 4.359 4.570 0.001 0.000 0.274 168 c C 2.540 176.724 174.090 0.158 0.000 1.183 168 c CA 1.527 57.974 56.329 0.197 0.000 1.771 168 c CB -1.194 41.390 42.510 0.123 0.000 2.059 168 c HN 0.542 nan 8.230 nan 0.000 0.455 169 K N -0.087 120.382 120.400 0.114 0.000 2.074 169 K HA -0.157 4.164 4.320 0.001 0.000 0.209 169 K C 1.891 178.534 176.600 0.072 0.000 1.048 169 K CA 1.652 57.996 56.287 0.095 0.000 0.926 169 K CB -0.367 32.177 32.500 0.073 0.000 0.713 169 K HN 0.588 nan 8.250 nan 0.000 0.444 170 L N 0.864 122.126 121.223 0.067 0.000 2.291 170 L HA -0.123 4.217 4.340 0.001 0.000 0.214 170 L C 2.552 179.440 176.870 0.030 0.000 1.120 170 L CA 1.134 55.999 54.840 0.042 0.000 0.799 170 L CB -0.474 41.610 42.059 0.041 0.000 0.925 170 L HN 0.287 nan 8.230 nan 0.000 0.446 171 S N -2.193 113.538 115.700 0.053 0.000 2.458 171 S HA -0.020 4.451 4.470 0.001 0.000 0.223 171 S C 1.210 175.810 174.600 -0.001 0.000 1.019 171 S CA -0.153 58.053 58.200 0.009 0.000 0.937 171 S CB -0.009 63.189 63.200 -0.003 0.000 0.788 171 S HN 0.208 nan 8.310 nan 0.000 0.511 172 S N 1.139 116.868 115.700 0.048 0.000 2.549 172 S HA 0.377 4.847 4.470 0.001 0.000 0.279 172 S C 0.932 175.504 174.600 -0.047 0.000 1.321 172 S CA -0.456 57.783 58.200 0.066 0.000 1.054 172 S CB 0.762 64.073 63.200 0.185 0.000 0.899 172 S HN 0.467 nan 8.310 nan 0.000 0.497 173 S N 3.677 119.256 115.700 -0.203 0.000 2.425 173 S HA 0.204 4.674 4.470 0.001 0.000 0.225 173 S C -0.130 174.087 174.600 -0.638 0.000 1.024 173 S CA 0.512 58.403 58.200 -0.515 0.000 0.951 173 S CB -0.088 62.597 63.200 -0.857 0.000 0.796 173 S HN 0.665 nan 8.310 nan 0.000 0.498 174 F N 0.735 120.704 119.950 0.031 0.000 2.458 174 F HA 0.510 5.038 4.527 0.001 0.000 0.330 174 F C 0.403 176.241 175.800 0.064 0.000 1.082 174 F CA -1.892 56.084 58.000 -0.040 0.000 0.995 174 F CB 0.407 39.253 39.000 -0.257 0.000 1.170 174 F HN -0.060 nan 8.300 nan 0.000 0.478 175 I N 2.918 123.610 120.570 0.203 0.000 3.205 175 I HA -0.022 4.149 4.170 0.001 0.000 0.287 175 I C -0.549 175.723 176.117 0.260 0.000 1.266 175 I CA 0.309 61.712 61.300 0.172 0.000 1.378 175 I CB 0.364 38.431 38.000 0.112 0.000 1.347 175 I HN 0.263 nan 8.210 nan 0.000 0.603 176 I N 4.783 125.481 120.570 0.213 0.000 2.466 176 I HA 0.173 4.344 4.170 0.001 0.000 0.279 176 I C 0.114 176.330 176.117 0.164 0.000 1.033 176 I CA -0.378 61.066 61.300 0.240 0.000 1.123 176 I CB 0.650 38.768 38.000 0.197 0.000 1.237 176 I HN 0.502 nan 8.210 nan 0.000 0.460 177 T N 4.929 119.585 114.554 0.170 0.000 2.802 177 T HA 0.074 4.424 4.350 0.001 0.000 0.305 177 T C 1.165 175.906 174.700 0.069 0.000 1.053 177 T CA -0.316 61.844 62.100 0.101 0.000 1.058 177 T CB 0.551 69.467 68.868 0.080 0.000 0.988 177 T HN 0.447 nan 8.240 nan 0.000 0.539 178 Q N 0.634 120.444 119.800 0.018 0.000 2.466 178 Q HA 0.143 4.484 4.340 0.001 0.000 0.210 178 Q C 1.230 177.212 176.000 -0.030 0.000 0.961 178 Q CA 0.365 56.165 55.803 -0.005 0.000 0.953 178 Q CB -0.132 28.585 28.738 -0.034 0.000 1.011 178 Q HN 0.385 nan 8.270 nan 0.000 0.516 179 N N -0.471 118.211 118.700 -0.030 0.000 2.356 179 N HA 0.148 4.889 4.740 0.001 0.000 0.178 179 N C 0.274 175.859 175.510 0.125 0.000 1.075 179 N CA 0.475 53.510 53.050 -0.025 0.000 0.889 179 N CB 0.396 38.790 38.487 -0.155 0.000 0.999 179 N HN 0.341 nan 8.380 nan 0.000 0.464 180 M N -0.064 119.617 119.600 0.135 0.000 2.686 180 M HA 0.480 4.961 4.480 0.001 0.000 0.262 180 M C -0.652 175.801 176.300 0.255 0.000 1.139 180 M CA -0.816 54.575 55.300 0.153 0.000 0.928 180 M CB 1.088 33.773 32.600 0.143 0.000 1.482 180 M HN -0.042 nan 8.290 nan 0.000 0.545 181 F N -1.717 118.248 119.950 0.024 0.000 2.804 181 F HA 0.513 5.040 4.527 0.001 0.000 0.320 181 F C -2.248 173.589 175.800 0.061 0.000 1.135 181 F CA -1.735 56.279 58.000 0.023 0.000 0.947 181 F CB 0.237 39.239 39.000 0.004 0.000 1.260 181 F HN 0.568 nan 8.300 nan 0.000 0.447 182 c N 2.649 121.429 118.600 0.300 0.000 2.365 182 c HA 0.992 5.563 4.570 0.001 0.000 0.349 182 c C -0.017 174.245 174.090 0.286 0.000 1.191 182 c CA 0.381 56.802 56.329 0.154 0.000 2.114 182 c CB 0.730 43.275 42.510 0.059 0.000 2.367 182 c HN 1.220 nan 8.230 nan 0.000 0.530 183 A N 2.281 125.238 122.820 0.229 0.000 2.497 183 A HA 0.824 5.144 4.320 0.001 0.000 0.280 183 A C -0.283 177.432 177.584 0.219 0.000 1.065 183 A CA 0.399 52.558 52.037 0.204 0.000 0.781 183 A CB 0.645 19.721 19.000 0.127 0.000 1.289 183 A HN 1.496 nan 8.150 nan 0.000 0.415 184 G N -0.138 108.726 108.800 0.107 0.000 2.450 184 G HA2 0.488 4.448 3.960 0.001 0.000 0.273 184 G HA3 0.488 4.448 3.960 0.001 0.000 0.273 184 G C 0.900 175.931 174.900 0.217 0.000 1.221 184 G CA 0.973 46.233 45.100 0.267 0.000 0.900 184 G HN 1.429 nan 8.290 nan 0.000 0.483 185 T N -0.303 114.301 114.554 0.083 0.000 2.755 185 T HA -0.241 4.110 4.350 0.001 0.000 0.266 185 T C 1.289 176.011 174.700 0.036 0.000 1.041 185 T CA 2.574 64.699 62.100 0.042 0.000 1.147 185 T CB -0.724 68.164 68.868 0.034 0.000 0.847 185 T HN 0.718 nan 8.240 nan 0.000 0.478 186 K N 1.162 121.591 120.400 0.048 0.000 2.469 186 K HA -0.002 4.318 4.320 0.001 0.000 0.274 186 K C -0.239 176.384 176.600 0.038 0.000 0.983 186 K CA 0.298 56.609 56.287 0.041 0.000 0.974 186 K CB 0.255 32.782 32.500 0.045 0.000 0.913 186 K HN 0.409 nan 8.250 nan 0.000 0.493 187 Q N 3.300 123.117 119.800 0.028 0.000 2.560 187 Q HA 0.191 4.532 4.340 0.001 0.000 0.238 187 Q C -1.185 174.828 176.000 0.022 0.000 1.079 187 Q CA -0.225 55.588 55.803 0.017 0.000 0.866 187 Q CB 1.171 29.910 28.738 0.002 0.000 1.153 187 Q HN 0.563 nan 8.270 nan 0.000 0.530 188 E N 1.275 121.495 120.200 0.033 0.000 2.366 188 E HA 0.464 4.814 4.350 0.001 0.000 0.278 188 E C -1.400 175.231 176.600 0.052 0.000 0.923 188 E CA -0.499 55.923 56.400 0.038 0.000 0.761 188 E CB 2.219 31.944 29.700 0.041 0.000 1.231 188 E HN 0.332 nan 8.360 nan 0.000 0.443 189 D N -0.361 120.070 120.400 0.052 0.000 2.893 189 D HA 0.414 5.054 4.640 0.001 0.000 0.346 189 D C -1.829 174.512 176.300 0.069 0.000 1.402 189 D CA -0.295 53.749 54.000 0.073 0.000 0.815 189 D CB 0.751 41.586 40.800 0.058 0.000 1.403 189 D HN 0.451 nan 8.370 nan 0.000 0.484 190 A N -0.159 122.706 122.820 0.076 0.000 2.304 190 A HA 0.707 5.028 4.320 0.001 0.000 0.301 190 A C -0.218 177.382 177.584 0.027 0.000 1.132 190 A CA -0.243 51.830 52.037 0.060 0.000 0.819 190 A CB 0.714 19.745 19.000 0.052 0.000 1.094 190 A HN 0.621 nan 8.150 nan 0.000 0.492 191 c N 0.203 118.830 118.600 0.044 0.000 3.285 191 c HA 0.599 5.169 4.570 0.001 0.000 0.320 191 c C -0.548 173.588 174.090 0.076 0.000 1.411 191 c CA -0.524 55.834 56.329 0.048 0.000 1.429 191 c CB 1.373 43.913 42.510 0.050 0.000 1.812 191 c HN 1.018 nan 8.230 nan 0.000 0.454 192 Q N 0.792 120.644 119.800 0.087 0.000 2.304 192 Q HA 0.380 4.721 4.340 0.001 0.000 0.315 192 Q C 1.019 177.097 176.000 0.130 0.000 1.075 192 Q CA 2.204 58.078 55.803 0.118 0.000 0.988 192 Q CB 0.009 28.813 28.738 0.110 0.000 1.146 192 Q HN 1.456 nan 8.270 nan 0.000 0.383 193 G N 2.323 111.216 108.800 0.154 0.000 2.213 193 G HA2 -0.224 3.737 3.960 0.001 0.000 0.226 193 G HA3 -0.224 3.737 3.960 0.001 0.000 0.226 193 G C 0.511 175.500 174.900 0.148 0.000 0.992 193 G CA 0.165 45.365 45.100 0.166 0.000 0.632 193 G HN 0.610 nan 8.290 nan 0.000 0.511 194 D N 0.963 121.438 120.400 0.125 0.000 2.327 194 D HA 0.408 5.049 4.640 0.001 0.000 0.205 194 D C 1.872 178.233 176.300 0.102 0.000 0.989 194 D CA 0.899 54.959 54.000 0.099 0.000 0.873 194 D CB -0.114 40.735 40.800 0.082 0.000 0.955 194 D HN 0.877 nan 8.370 nan 0.000 0.515 195 A N 0.078 122.976 122.820 0.131 0.000 2.609 195 A HA 0.331 4.651 4.320 0.001 0.000 0.232 195 A C 1.640 179.271 177.584 0.078 0.000 1.041 195 A CA 1.194 53.323 52.037 0.154 0.000 0.753 195 A CB -0.186 18.980 19.000 0.276 0.000 0.966 195 A HN 0.444 nan 8.150 nan 0.000 0.510 196 G N 1.205 110.057 108.800 0.086 0.000 2.225 196 G HA2 -0.014 3.947 3.960 0.001 0.000 0.254 196 G HA3 -0.014 3.947 3.960 0.001 0.000 0.254 196 G C 1.074 176.032 174.900 0.096 0.000 0.988 196 G CA 0.674 45.810 45.100 0.061 0.000 0.625 196 G HN 2.095 nan 8.290 nan 0.000 0.527 197 G N 0.778 109.644 108.800 0.110 0.000 2.634 197 G HA2 0.591 4.552 3.960 0.001 0.000 0.255 197 G HA3 0.591 4.552 3.960 0.001 0.000 0.255 197 G C -1.746 173.263 174.900 0.181 0.000 1.205 197 G CA -0.207 44.967 45.100 0.123 0.000 0.884 197 G HN 0.365 nan 8.290 nan 0.000 0.549 198 P HA 0.146 nan 4.420 nan 0.000 0.281 198 P C -1.073 176.384 177.300 0.261 0.000 1.249 198 P CA -0.133 63.106 63.100 0.231 0.000 0.810 198 P CB 1.396 33.248 31.700 0.253 0.000 1.008 199 H N 2.452 121.616 119.070 0.156 0.000 3.036 199 H HA 0.354 4.910 4.556 0.001 0.000 0.295 199 H C -1.346 174.038 175.328 0.093 0.000 1.124 199 H CA -0.584 55.523 56.048 0.099 0.000 1.507 199 H CB 0.661 30.471 29.762 0.080 0.000 1.591 199 H HN 0.143 nan 8.280 nan 0.000 0.510 200 V N 2.745 122.712 119.914 0.087 0.000 2.547 200 V HA 0.674 4.795 4.120 0.001 0.000 0.299 200 V C 0.093 176.275 176.094 0.147 0.000 1.040 200 V CA -0.635 61.744 62.300 0.132 0.000 0.913 200 V CB 1.605 33.439 31.823 0.018 0.000 0.992 200 V HN 0.628 nan 8.190 nan 0.000 0.449 201 T N 4.353 119.006 114.554 0.165 0.000 2.829 201 T HA 0.539 4.889 4.350 0.001 0.000 0.280 201 T C -0.231 174.431 174.700 -0.064 0.000 0.999 201 T CA -0.490 61.656 62.100 0.077 0.000 0.983 201 T CB 1.599 70.577 68.868 0.184 0.000 0.968 201 T HN 0.916 nan 8.240 nan 0.000 0.446 202 R N 1.770 122.068 120.500 -0.337 0.000 2.500 202 R HA 0.519 4.859 4.340 0.001 0.000 0.277 202 R C -0.279 176.019 176.300 -0.004 0.000 1.026 202 R CA -0.466 55.299 56.100 -0.558 0.000 1.058 202 R CB 0.553 30.264 30.300 -0.982 0.000 1.078 202 R HN 0.617 nan 8.270 nan 0.000 0.509 203 F N 1.839 121.768 119.950 -0.035 0.000 2.495 203 F HA 0.365 4.893 4.527 0.001 0.000 0.271 203 F C 0.784 176.624 175.800 0.067 0.000 0.889 203 F CA 0.786 58.868 58.000 0.137 0.000 1.129 203 F CB 0.112 39.408 39.000 0.494 0.000 1.169 203 F HN 0.438 nan 8.300 nan 0.000 0.781 204 K N -0.255 120.070 120.400 -0.126 0.000 3.934 204 K HA 0.136 4.457 4.320 0.001 0.000 0.239 204 K C 0.459 176.999 176.600 -0.101 0.000 1.230 204 K CA 0.679 56.819 56.287 -0.246 0.000 1.588 204 K CB -0.014 32.356 32.500 -0.217 0.000 2.333 204 K HN 0.122 nan 8.250 nan 0.000 0.482 205 D N 0.563 120.943 120.400 -0.032 0.000 2.363 205 D HA 0.037 4.677 4.640 0.001 0.000 0.214 205 D C -0.365 175.941 176.300 0.010 0.000 1.093 205 D CA -0.014 53.986 54.000 -0.001 0.000 0.837 205 D CB 0.327 41.137 40.800 0.017 0.000 0.948 205 D HN 0.061 nan 8.370 nan 0.000 0.507 206 T N -1.112 113.405 114.554 -0.063 0.000 2.855 206 T HA 0.460 4.810 4.350 0.001 0.000 0.281 206 T C -0.801 173.604 174.700 -0.493 0.000 1.007 206 T CA -0.708 61.259 62.100 -0.221 0.000 1.009 206 T CB 1.359 70.024 68.868 -0.338 0.000 0.983 206 T HN -0.107 nan 8.240 nan 0.000 0.455 207 Y N 0.898 120.837 120.300 -0.602 0.000 2.360 207 Y HA 0.627 5.177 4.550 0.001 0.000 0.337 207 Y C -0.552 174.837 175.900 -0.851 0.000 1.039 207 Y CA -1.137 56.600 58.100 -0.606 0.000 1.109 207 Y CB 1.155 39.271 38.460 -0.574 0.000 1.201 207 Y HN 0.568 nan 8.280 nan 0.000 0.458 208 F N 1.617 121.556 119.950 -0.018 0.000 2.546 208 F HA 0.501 5.028 4.527 0.001 0.000 0.320 208 F C -0.158 175.637 175.800 -0.010 0.000 1.076 208 F CA -1.344 56.650 58.000 -0.011 0.000 0.928 208 F CB 1.320 40.368 39.000 0.079 0.000 1.189 208 F HN 0.183 nan 8.300 nan 0.000 0.465 209 V N 2.137 122.145 119.914 0.157 0.000 2.614 209 V HA 0.366 4.487 4.120 0.001 0.000 0.291 209 V C 0.541 176.767 176.094 0.220 0.000 1.049 209 V CA 0.771 63.157 62.300 0.144 0.000 1.038 209 V CB 1.162 33.055 31.823 0.118 0.000 0.980 209 V HN 1.030 nan 8.190 nan 0.000 0.481 210 T N 2.726 117.440 114.554 0.266 0.000 3.058 210 T HA 0.498 4.848 4.350 0.001 0.000 0.247 210 T C 0.713 175.548 174.700 0.225 0.000 0.987 210 T CA 0.433 62.666 62.100 0.221 0.000 1.062 210 T CB 0.228 69.246 68.868 0.251 0.000 1.048 210 T HN 1.314 nan 8.240 nan 0.000 0.468 211 G N 0.526 109.510 108.800 0.307 0.000 2.672 211 G HA2 0.687 4.647 3.960 0.001 0.000 0.292 211 G HA3 0.687 4.647 3.960 0.001 0.000 0.292 211 G C -1.610 173.490 174.900 0.333 0.000 1.375 211 G CA -1.045 44.294 45.100 0.399 0.000 0.890 211 G HN 0.387 nan 8.290 nan 0.000 0.476 212 I N 0.574 121.306 120.570 0.269 0.000 2.460 212 I HA 0.245 4.415 4.170 0.001 0.000 0.298 212 I C 0.185 176.419 176.117 0.194 0.000 0.989 212 I CA -1.061 60.374 61.300 0.225 0.000 1.173 212 I CB 2.233 40.317 38.000 0.139 0.000 1.338 212 I HN 0.058 nan 8.210 nan 0.000 0.456 213 V N 5.649 125.681 119.914 0.196 0.000 2.416 213 V HA -0.058 4.063 4.120 0.001 0.000 0.267 213 V C 0.921 177.018 176.094 0.005 0.000 1.007 213 V CA 0.709 63.024 62.300 0.024 0.000 1.102 213 V CB 0.171 32.046 31.823 0.086 0.000 1.035 213 V HN 0.948 nan 8.190 nan 0.000 0.473 214 S N 6.161 121.779 115.700 -0.136 0.000 2.400 214 S HA 0.311 4.781 4.470 0.001 0.000 0.170 214 S C 0.450 175.126 174.600 0.127 0.000 0.917 214 S CA 0.118 58.367 58.200 0.082 0.000 1.028 214 S CB 0.316 63.572 63.200 0.093 0.000 0.810 214 S HN 0.821 nan 8.310 nan 0.000 0.504 215 W N 0.026 121.253 121.300 -0.122 0.000 3.878 215 W HA 0.722 5.382 4.660 0.001 0.000 0.372 215 W C -0.063 176.354 176.519 -0.170 0.000 1.166 215 W CA -0.347 56.904 57.345 -0.157 0.000 0.923 215 W CB 0.058 29.369 29.460 -0.247 0.000 1.827 215 W HN 0.750 nan 8.180 nan 0.000 0.625 216 G N -0.097 108.852 108.800 0.248 0.000 2.328 216 G HA2 0.271 4.232 3.960 0.001 0.000 0.299 216 G HA3 0.271 4.232 3.960 0.001 0.000 0.299 216 G C -1.726 173.319 174.900 0.242 0.000 1.435 216 G CA -0.963 44.184 45.100 0.079 0.000 0.865 216 G HN 0.468 nan 8.290 nan 0.000 0.601 220 c N 0.197 118.776 118.600 -0.034 0.000 2.892 220 c HA 0.726 5.297 4.570 0.001 0.000 0.360 220 c C 0.671 174.715 174.090 -0.077 0.000 1.054 220 c CA 0.413 56.716 56.329 -0.043 0.000 1.326 220 c CB -0.062 42.428 42.510 -0.033 0.000 1.806 220 c HN 2.495 nan 8.230 nan 0.000 0.490 221 A N 3.067 125.854 122.820 -0.055 0.000 2.971 221 A HA -0.164 4.156 4.320 0.001 0.000 0.280 221 A C 1.038 178.574 177.584 -0.079 0.000 1.430 221 A CA 1.245 53.248 52.037 -0.057 0.000 0.749 221 A CB -1.402 17.562 19.000 -0.060 0.000 1.038 221 A HN 0.897 nan 8.150 nan 0.000 0.510 222 R N 0.129 120.580 120.500 -0.081 0.000 1.963 222 R HA 0.332 4.673 4.340 0.001 0.000 0.193 222 R C 1.875 178.117 176.300 -0.096 0.000 1.437 222 R CA 0.145 56.196 56.100 -0.081 0.000 1.176 222 R CB -0.657 29.602 30.300 -0.069 0.000 0.864 222 R HN 1.441 nan 8.270 nan 0.000 0.495 223 G N 3.481 112.170 108.800 -0.186 0.000 2.228 223 G HA2 -0.261 3.699 3.960 0.001 0.000 0.291 223 G HA3 -0.261 3.699 3.960 0.001 0.000 0.291 223 G C -0.236 174.419 174.900 -0.407 0.000 0.727 223 G CA 1.053 45.982 45.100 -0.285 0.000 0.835 223 G HN 0.087 nan 8.290 nan 0.000 0.470 224 K N -0.837 119.273 120.400 -0.483 0.000 2.371 224 K HA 0.539 4.859 4.320 0.001 0.000 0.251 224 K C -0.997 175.301 176.600 -0.503 0.000 0.934 224 K CA -0.865 55.187 56.287 -0.391 0.000 0.798 224 K CB 1.870 34.267 32.500 -0.172 0.000 1.204 224 K HN 0.083 nan 8.250 nan 0.000 0.427 225 Y N -0.863 119.425 120.300 -0.020 0.000 2.587 225 Y HA 0.483 5.034 4.550 0.001 0.000 0.337 225 Y C 1.076 176.915 175.900 -0.102 0.000 1.065 225 Y CA -1.074 57.009 58.100 -0.028 0.000 1.126 225 Y CB 1.536 39.996 38.460 -0.001 0.000 1.279 225 Y HN 0.694 nan 8.280 nan 0.000 0.489 226 G N 2.371 111.279 108.800 0.179 0.000 2.364 226 G HA2 0.449 4.410 3.960 0.001 0.000 0.267 226 G HA3 0.449 4.410 3.960 0.001 0.000 0.267 226 G C -0.729 174.001 174.900 -0.284 0.000 1.233 226 G CA -0.326 44.743 45.100 -0.051 0.000 0.885 226 G HN 0.320 nan 8.290 nan 0.000 0.490 227 I N 2.508 122.622 120.570 -0.761 0.000 2.336 227 I HA 0.363 4.534 4.170 0.001 0.000 0.292 227 I C -0.780 174.679 176.117 -1.096 0.000 0.991 227 I CA -1.237 59.492 61.300 -0.951 0.000 1.227 227 I CB 0.656 37.651 38.000 -1.676 0.000 1.366 227 I HN 0.344 nan 8.210 nan 0.000 0.466 228 Y N 2.616 122.397 120.300 -0.864 0.000 2.477 228 Y HA 0.329 4.880 4.550 0.001 0.000 0.347 228 Y C 0.756 176.376 175.900 -0.467 0.000 0.981 228 Y CA -1.015 56.634 58.100 -0.752 0.000 1.033 228 Y CB 1.591 39.345 38.460 -1.177 0.000 1.245 228 Y HN 0.381 nan 8.280 nan 0.000 0.455 229 T N 3.352 117.908 114.554 0.004 0.000 2.817 229 T HA 0.027 4.377 4.350 0.001 0.000 0.295 229 T C 0.163 175.044 174.700 0.302 0.000 0.958 229 T CA -0.283 61.899 62.100 0.137 0.000 1.157 229 T CB -0.132 68.788 68.868 0.087 0.000 0.898 229 T HN 0.394 nan 8.240 nan 0.000 0.536 230 K N 4.694 125.328 120.400 0.391 0.000 2.245 230 K HA 0.098 4.419 4.320 0.001 0.000 0.281 230 K C 1.193 177.994 176.600 0.336 0.000 1.079 230 K CA -0.352 56.176 56.287 0.402 0.000 1.000 230 K CB -0.049 32.606 32.500 0.259 0.000 1.038 230 K HN 0.378 nan 8.250 nan 0.000 0.430 231 V N 2.942 123.034 119.914 0.297 0.000 2.255 231 V HA -0.291 3.830 4.120 0.001 0.000 0.247 231 V C 2.451 178.695 176.094 0.250 0.000 1.051 231 V CA 2.404 64.880 62.300 0.295 0.000 1.018 231 V CB -0.817 31.146 31.823 0.234 0.000 0.641 231 V HN 1.005 nan 8.190 nan 0.000 0.445 232 T N -0.287 114.345 114.554 0.130 0.000 2.987 232 T HA -0.199 4.151 4.350 0.001 0.000 0.269 232 T C 0.904 175.619 174.700 0.025 0.000 1.158 232 T CA 1.606 63.733 62.100 0.046 0.000 1.094 232 T CB -0.408 68.429 68.868 -0.052 0.000 0.818 232 T HN 0.583 nan 8.240 nan 0.000 0.574 233 A N -0.896 121.951 122.820 0.045 0.000 2.855 233 A HA 0.685 5.006 4.320 0.001 0.000 0.301 233 A C 0.227 177.613 177.584 -0.330 0.000 1.076 233 A CA -0.682 51.270 52.037 -0.141 0.000 1.004 233 A CB -0.063 18.800 19.000 -0.229 0.000 1.152 233 A HN 0.470 nan 8.150 nan 0.000 0.531 234 F N -1.581 118.435 119.950 0.111 0.000 3.250 234 F HA 0.087 4.615 4.527 0.001 0.000 0.380 234 F C 1.049 176.994 175.800 0.242 0.000 1.184 234 F CA -0.360 57.769 58.000 0.215 0.000 0.890 234 F CB 0.227 39.371 39.000 0.239 0.000 1.634 234 F HN 0.155 nan 8.300 nan 0.000 0.499 235 L N 0.628 122.029 121.223 0.296 0.000 2.270 235 L HA -0.227 4.113 4.340 0.001 0.000 0.217 235 L C 2.329 179.308 176.870 0.183 0.000 1.107 235 L CA 2.290 57.256 54.840 0.211 0.000 0.772 235 L CB -2.231 39.905 42.059 0.128 0.000 0.902 235 L HN 0.328 nan 8.230 nan 0.000 0.439 236 K N -0.133 120.390 120.400 0.205 0.000 1.991 236 K HA -0.207 4.114 4.320 0.001 0.000 0.208 236 K C 1.845 178.574 176.600 0.214 0.000 1.038 236 K CA 1.089 57.477 56.287 0.167 0.000 0.943 236 K CB -1.693 30.895 32.500 0.146 0.000 0.736 236 K HN 0.433 nan 8.250 nan 0.000 0.440 237 W N 1.170 122.588 121.300 0.197 0.000 2.341 237 W HA -0.118 4.543 4.660 0.001 0.000 0.283 237 W C 1.501 178.096 176.519 0.127 0.000 1.215 237 W CA 1.641 59.108 57.345 0.203 0.000 1.211 237 W CB -0.089 29.628 29.460 0.428 0.000 1.131 237 W HN 0.320 nan 8.180 nan 0.000 0.552 238 I N 1.182 121.889 120.570 0.230 0.000 2.102 238 I HA -0.307 3.863 4.170 0.001 0.000 0.228 238 I C 2.548 178.514 176.117 -0.251 0.000 1.057 238 I CA 2.018 63.289 61.300 -0.049 0.000 1.334 238 I CB -1.056 37.059 38.000 0.191 0.000 1.096 238 I HN -0.033 nan 8.210 nan 0.000 0.396 239 D N 1.687 122.035 120.400 -0.087 0.000 2.315 239 D HA -0.226 4.415 4.640 0.001 0.000 0.211 239 D C 1.963 178.162 176.300 -0.168 0.000 0.977 239 D CA 1.822 55.760 54.000 -0.103 0.000 0.894 239 D CB -0.331 40.463 40.800 -0.010 0.000 0.910 239 D HN 0.284 nan 8.370 nan 0.000 0.490 240 R N 0.901 121.275 120.500 -0.210 0.000 2.062 240 R HA 0.036 4.377 4.340 0.001 0.000 0.229 240 R C 2.609 178.697 176.300 -0.354 0.000 1.128 240 R CA 1.598 57.565 56.100 -0.222 0.000 0.960 240 R CB -1.449 28.735 30.300 -0.193 0.000 0.855 240 R HN 0.340 nan 8.270 nan 0.000 0.432 241 S N 0.879 116.212 115.700 -0.613 0.000 2.383 241 S HA -0.046 4.424 4.470 0.001 0.000 0.227 241 S C 1.918 176.168 174.600 -0.582 0.000 1.026 241 S CA 1.474 59.259 58.200 -0.691 0.000 0.981 241 S CB -0.204 62.324 63.200 -1.120 0.000 0.818 241 S HN 0.532 nan 8.310 nan 0.000 0.472 242 M N 1.507 120.752 119.600 -0.592 0.000 2.818 242 M HA -0.010 4.470 4.480 0.001 0.000 0.226 242 M C 0.661 176.842 176.300 -0.198 0.000 1.050 242 M CA 0.578 55.456 55.300 -0.703 0.000 1.059 242 M CB -0.628 31.762 32.600 -0.349 0.000 1.634 242 M HN 0.231 nan 8.290 nan 0.000 0.545 243 K N 0.732 121.027 120.400 -0.175 0.000 2.992 243 K HA 0.377 4.698 4.320 0.001 0.000 0.178 243 K C -0.156 176.407 176.600 -0.062 0.000 1.122 243 K CA -0.539 55.719 56.287 -0.047 0.000 0.926 243 K CB -0.348 32.122 32.500 -0.049 0.000 1.121 243 K HN 0.350 nan 8.250 nan 0.000 0.610 244 T N 0.000 114.536 114.554 -0.029 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 244 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658