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 3b4y_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELKLGYKASA EQFAPRELVE LAVAAEAHGX DSATVSDHFQ PWRHQGGHAP DATA SEQUENCE FSLSWXTAVG ERTNRLLLGT SVLTPTFRYN PAVIAQAFAT XGXLYPNRVF DATA SEQUENCE LGVGTGEALN EIATGYEGAW PEFKERFARL RESVGLXRQL WSGDRVDFDG DATA SEQUENCE DYYRLKGASI YDVPDGGVPV YIAAGGPAVA KYAGRAGDGF ICTSGKGEEL DATA SEQUENCE YTEKLXPAVR EGAAAADRSV DGIDKXIEIK ISYDPDPELA XNNTRFWAPL DATA SEQUENCE SLTAEQKHSI DDPIEXEKAA DALPIEQIAK RWIVASDPDE AVEKVGQYVT DATA SEQUENCE WGLNHLVFHA PGHDQRRFLE LFQSDLAPRL RR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.029 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 L N 2.340 123.555 121.223 -0.013 0.000 2.534 4 L HA 0.292 4.677 4.340 0.074 0.000 0.271 4 L C -0.727 176.120 176.870 -0.039 0.000 1.178 4 L CA 1.012 55.848 54.840 -0.006 0.000 0.907 4 L CB 0.308 42.380 42.059 0.023 0.000 1.164 4 L HN 0.135 nan 8.230 nan 0.000 0.482 5 K N 5.679 126.024 120.400 -0.090 0.000 2.427 5 K HA 0.591 4.955 4.320 0.074 0.000 0.252 5 K C -1.437 175.186 176.600 0.037 0.000 0.931 5 K CA -0.538 55.647 56.287 -0.170 0.000 0.793 5 K CB 1.776 33.877 32.500 -0.665 0.000 1.211 5 K HN 0.497 nan 8.250 nan 0.000 0.426 6 L N 1.999 123.327 121.223 0.175 0.000 2.296 6 L HA 0.679 5.064 4.340 0.074 0.000 0.286 6 L C 0.355 177.428 176.870 0.338 0.000 1.023 6 L CA -0.716 54.363 54.840 0.398 0.000 0.812 6 L CB 1.710 44.108 42.059 0.566 0.000 1.223 6 L HN 0.755 nan 8.230 nan 0.000 0.421 7 G N 1.129 110.148 108.800 0.365 0.000 2.680 7 G HA2 0.512 4.516 3.960 0.074 0.000 0.290 7 G HA3 0.512 4.516 3.960 0.074 0.000 0.290 7 G C -2.425 172.655 174.900 0.301 0.000 1.355 7 G CA -0.389 44.889 45.100 0.296 0.000 0.903 7 G HN 0.347 nan 8.290 nan 0.000 0.474 8 Y N 0.504 120.873 120.300 0.117 0.000 2.364 8 Y HA 0.674 5.269 4.550 0.075 0.000 0.340 8 Y C -0.137 175.805 175.900 0.070 0.000 0.975 8 Y CA -1.290 56.879 58.100 0.114 0.000 1.089 8 Y CB 2.156 40.674 38.460 0.096 0.000 1.192 8 Y HN 0.432 nan 8.280 nan 0.000 0.454 9 K N 4.677 124.735 120.400 -0.571 0.000 2.262 9 K HA 0.684 5.048 4.320 0.074 0.000 0.282 9 K C -1.277 174.760 176.600 -0.939 0.000 1.066 9 K CA -0.221 55.701 56.287 -0.609 0.000 0.901 9 K CB 0.604 32.789 32.500 -0.524 0.000 1.089 9 K HN 0.680 nan 8.250 nan 0.000 0.476 10 A N 3.824 126.277 122.820 -0.611 0.000 2.260 10 A HA 0.345 4.709 4.320 0.074 0.000 0.312 10 A C -0.600 176.776 177.584 -0.346 0.000 1.321 10 A CA -0.558 51.233 52.037 -0.410 0.000 0.928 10 A CB 0.375 19.221 19.000 -0.256 0.000 1.158 10 A HN 0.689 nan 8.150 nan 0.000 0.542 11 S N 2.623 118.275 115.700 -0.081 0.000 2.485 11 S HA 0.323 4.837 4.470 0.074 0.000 0.312 11 S C 1.495 176.212 174.600 0.196 0.000 1.102 11 S CA 0.087 58.351 58.200 0.107 0.000 1.066 11 S CB 0.809 64.260 63.200 0.417 0.000 1.102 11 S HN 0.986 nan 8.310 nan 0.000 0.519 12 A N 3.345 126.178 122.820 0.022 0.000 2.024 12 A HA -0.138 4.226 4.320 0.074 0.000 0.220 12 A C 1.785 179.421 177.584 0.086 0.000 1.164 12 A CA 1.311 53.364 52.037 0.026 0.000 0.643 12 A CB -0.333 18.647 19.000 -0.034 0.000 0.806 12 A HN 0.676 nan 8.150 nan 0.000 0.451 13 E N -0.840 119.417 120.200 0.095 0.000 2.347 13 E HA -0.132 4.263 4.350 0.074 0.000 0.196 13 E C 1.898 178.589 176.600 0.151 0.000 1.008 13 E CA 1.245 57.690 56.400 0.075 0.000 0.852 13 E CB -0.070 29.683 29.700 0.088 0.000 0.783 13 E HN 0.843 nan 8.360 nan 0.000 0.505 14 Q N -0.881 118.948 119.800 0.048 0.000 2.353 14 Q HA 0.163 4.548 4.340 0.074 0.000 0.240 14 Q C -0.583 174.956 176.000 -0.769 0.000 0.868 14 Q CA 0.041 55.556 55.803 -0.479 0.000 0.944 14 Q CB 0.603 28.838 28.738 -0.837 0.000 1.104 14 Q HN 0.127 nan 8.270 nan 0.000 0.531 15 F N 0.201 120.109 119.950 -0.071 0.000 2.563 15 F HA 0.650 5.221 4.527 0.074 0.000 0.316 15 F C 0.180 175.688 175.800 -0.486 0.000 1.076 15 F CA -1.234 56.564 58.000 -0.337 0.000 0.921 15 F CB 1.198 40.090 39.000 -0.180 0.000 1.209 15 F HN -0.073 nan 8.300 nan 0.000 0.462 16 A N 3.022 125.508 122.820 -0.557 0.000 2.386 16 A HA 0.362 4.726 4.320 0.074 0.000 0.246 16 A C -1.718 175.864 177.584 -0.002 0.000 1.089 16 A CA -0.940 50.941 52.037 -0.260 0.000 0.790 16 A CB -0.192 18.704 19.000 -0.172 0.000 1.042 16 A HN 0.618 nan 8.150 nan 0.000 0.497 17 P HA -0.210 nan 4.420 nan 0.000 0.213 17 P C 1.711 179.076 177.300 0.107 0.000 1.170 17 P CA 1.600 64.768 63.100 0.113 0.000 0.902 17 P CB 0.040 31.806 31.700 0.110 0.000 0.789 18 R N 0.472 121.012 120.500 0.067 0.000 2.083 18 R HA -0.187 4.197 4.340 0.074 0.000 0.237 18 R C 2.224 178.547 176.300 0.038 0.000 1.137 18 R CA 2.075 58.203 56.100 0.047 0.000 0.951 18 R CB -1.530 28.788 30.300 0.031 0.000 0.851 18 R HN 0.044 nan 8.270 nan 0.000 0.434 19 E N -0.093 120.123 120.200 0.026 0.000 2.097 19 E HA -0.187 4.208 4.350 0.074 0.000 0.196 19 E C 1.840 178.432 176.600 -0.014 0.000 1.000 19 E CA 1.520 57.912 56.400 -0.013 0.000 0.804 19 E CB -0.555 29.137 29.700 -0.013 0.000 0.740 19 E HN 0.302 nan 8.360 nan 0.000 0.454 20 L N -0.484 120.788 121.223 0.082 0.000 2.042 20 L HA -0.138 4.247 4.340 0.074 0.000 0.210 20 L C 2.269 179.352 176.870 0.355 0.000 1.076 20 L CA 1.410 56.362 54.840 0.186 0.000 0.749 20 L CB -0.428 41.761 42.059 0.216 0.000 0.893 20 L HN 0.131 nan 8.230 nan 0.000 0.432 21 V N -0.678 119.387 119.914 0.252 0.000 2.323 21 V HA -0.178 3.987 4.120 0.074 0.000 0.244 21 V C 2.534 178.625 176.094 -0.006 0.000 1.041 21 V CA 1.510 63.849 62.300 0.066 0.000 1.025 21 V CB -0.606 31.195 31.823 -0.037 0.000 0.656 21 V HN 0.409 nan 8.190 nan 0.000 0.451 22 E N 0.208 120.405 120.200 -0.006 0.000 2.153 22 E HA -0.148 4.247 4.350 0.074 0.000 0.194 22 E C 2.182 178.752 176.600 -0.050 0.000 0.988 22 E CA 0.986 57.363 56.400 -0.038 0.000 0.811 22 E CB -0.347 29.331 29.700 -0.037 0.000 0.746 22 E HN 0.507 nan 8.360 nan 0.000 0.466 23 L N 0.203 121.403 121.223 -0.037 0.000 2.093 23 L HA -0.132 4.252 4.340 0.074 0.000 0.208 23 L C 2.405 179.220 176.870 -0.091 0.000 1.085 23 L CA 1.169 55.957 54.840 -0.087 0.000 0.755 23 L CB -0.405 41.602 42.059 -0.087 0.000 0.904 23 L HN 0.069 nan 8.230 nan 0.000 0.435 24 A N -0.688 122.192 122.820 0.100 0.000 1.970 24 A HA -0.073 4.292 4.320 0.074 0.000 0.216 24 A C 2.282 179.840 177.584 -0.045 0.000 1.170 24 A CA 1.010 53.130 52.037 0.138 0.000 0.645 24 A CB -0.537 18.660 19.000 0.328 0.000 0.816 24 A HN 0.172 nan 8.150 nan 0.000 0.447 25 V N 0.097 119.960 119.914 -0.084 0.000 2.295 25 V HA -0.268 3.897 4.120 0.074 0.000 0.246 25 V C 3.050 179.099 176.094 -0.074 0.000 1.049 25 V CA 1.952 64.194 62.300 -0.097 0.000 1.024 25 V CB -1.236 30.528 31.823 -0.097 0.000 0.648 25 V HN 0.587 nan 8.190 nan 0.000 0.447 26 A N -0.045 122.732 122.820 -0.070 0.000 1.972 26 A HA -0.118 4.246 4.320 0.074 0.000 0.219 26 A C 2.433 180.025 177.584 0.013 0.000 1.169 26 A CA 2.025 54.060 52.037 -0.004 0.000 0.635 26 A CB -0.730 18.252 19.000 -0.030 0.000 0.810 26 A HN 0.582 nan 8.150 nan 0.000 0.446 27 A N -0.211 122.500 122.820 -0.181 0.000 1.883 27 A HA -0.236 4.129 4.320 0.074 0.000 0.217 27 A C 2.028 179.587 177.584 -0.042 0.000 1.186 27 A CA 1.951 53.865 52.037 -0.205 0.000 0.624 27 A CB -0.613 18.216 19.000 -0.285 0.000 0.822 27 A HN 0.673 nan 8.150 nan 0.000 0.444 28 E N -0.298 119.878 120.200 -0.039 0.000 2.077 28 E HA -0.133 4.262 4.350 0.074 0.000 0.193 28 E C 2.086 178.661 176.600 -0.042 0.000 0.989 28 E CA 1.096 57.479 56.400 -0.028 0.000 0.800 28 E CB -0.277 29.394 29.700 -0.048 0.000 0.746 28 E HN 0.548 nan 8.360 nan 0.000 0.452 29 A N 0.010 122.791 122.820 -0.066 0.000 2.019 29 A HA -0.169 4.195 4.320 0.074 0.000 0.219 29 A C 1.331 178.754 177.584 -0.268 0.000 1.164 29 A CA 1.628 53.570 52.037 -0.160 0.000 0.644 29 A CB -0.668 18.218 19.000 -0.191 0.000 0.805 29 A HN 0.361 nan 8.150 nan 0.000 0.449 30 H N -1.145 117.884 119.070 -0.068 0.000 2.526 30 H HA 0.429 5.030 4.556 0.074 0.000 0.274 30 H C 1.160 176.498 175.328 0.016 0.000 0.999 30 H CA 0.482 56.504 56.048 -0.042 0.000 1.157 30 H CB 0.030 29.743 29.762 -0.082 0.000 1.407 30 H HN 0.748 nan 8.280 nan 0.000 0.568 34 S N -0.019 115.812 115.700 0.218 0.000 2.596 34 S HA 0.870 5.385 4.470 0.074 0.000 0.270 34 S C -1.399 173.363 174.600 0.269 0.000 1.155 34 S CA -0.591 57.769 58.200 0.265 0.000 0.827 34 S CB 3.065 66.507 63.200 0.404 0.000 1.130 34 S HN 0.340 nan 8.310 nan 0.000 0.467 35 A N 1.030 124.024 122.820 0.290 0.000 2.459 35 A HA 0.890 5.255 4.320 0.074 0.000 0.296 35 A C -0.335 177.486 177.584 0.395 0.000 1.039 35 A CA -0.364 51.900 52.037 0.378 0.000 0.698 35 A CB 1.415 20.698 19.000 0.472 0.000 1.261 35 A HN 1.806 nan 8.150 nan 0.000 0.405 36 T N -1.381 113.283 114.554 0.183 0.000 2.900 36 T HA 0.725 5.120 4.350 0.074 0.000 0.295 36 T C -1.154 173.314 174.700 -0.385 0.000 1.044 36 T CA -0.748 61.341 62.100 -0.018 0.000 0.995 36 T CB 1.477 70.351 68.868 0.009 0.000 1.072 36 T HN 1.586 nan 8.240 nan 0.000 0.473 37 V N 2.630 122.199 119.914 -0.577 0.000 2.680 37 V HA 0.715 4.879 4.120 0.074 0.000 0.309 37 V C 0.262 176.131 176.094 -0.375 0.000 1.052 37 V CA -0.507 61.306 62.300 -0.811 0.000 0.908 37 V CB 2.157 33.069 31.823 -1.519 0.000 1.001 37 V HN 1.349 nan 8.190 nan 0.000 0.431 38 S N 3.460 119.002 115.700 -0.263 0.000 2.585 38 S HA 0.338 4.852 4.470 0.074 0.000 0.273 38 S C -0.404 174.213 174.600 0.029 0.000 1.339 38 S CA -0.456 57.722 58.200 -0.038 0.000 1.028 38 S CB 1.126 64.377 63.200 0.085 0.000 0.906 38 S HN 0.876 nan 8.310 nan 0.000 0.528 39 D N 0.360 120.847 120.400 0.144 0.000 2.460 39 D HA 0.293 4.978 4.640 0.074 0.000 0.232 39 D C -0.791 175.643 176.300 0.223 0.000 1.079 39 D CA -0.363 53.735 54.000 0.164 0.000 0.864 39 D CB 0.317 41.199 40.800 0.137 0.000 1.048 39 D HN 0.640 nan 8.370 nan 0.000 0.523 40 H N 3.094 122.217 119.070 0.089 0.000 2.747 40 H HA 0.192 4.794 4.556 0.076 0.000 0.371 40 H C -0.403 175.002 175.328 0.127 0.000 1.161 40 H CA -0.764 55.320 56.048 0.060 0.000 1.167 40 H CB 1.843 31.583 29.762 -0.037 0.000 1.732 40 H HN 0.411 nan 8.280 nan 0.000 0.544 41 F N 0.573 120.564 119.950 0.068 0.000 2.374 41 F HA 0.139 4.711 4.527 0.076 0.000 0.291 41 F C 0.344 176.167 175.800 0.037 0.000 1.084 41 F CA 0.613 58.642 58.000 0.047 0.000 1.413 41 F CB 0.819 39.799 39.000 -0.033 0.000 1.099 41 F HN 0.403 nan 8.300 nan 0.000 0.534 42 Q N 1.686 121.597 119.800 0.185 0.000 2.356 42 Q HA 0.326 4.711 4.340 0.074 0.000 0.270 42 Q C -2.494 173.532 176.000 0.044 0.000 1.058 42 Q CA -2.392 53.459 55.803 0.081 0.000 0.802 42 Q CB 2.268 31.063 28.738 0.096 0.000 1.303 42 Q HN -0.054 nan 8.270 nan 0.000 0.444 43 P HA 0.050 nan 4.420 nan 0.000 0.277 43 P C -0.172 177.015 177.300 -0.188 0.000 1.271 43 P CA -0.206 62.792 63.100 -0.171 0.000 0.795 43 P CB 0.747 32.388 31.700 -0.100 0.000 1.101 44 W N 0.004 121.263 121.300 -0.068 0.000 2.402 44 W HA 0.030 4.732 4.660 0.070 0.000 0.286 44 W C 1.311 177.741 176.519 -0.149 0.000 1.221 44 W CA 0.508 57.809 57.345 -0.073 0.000 1.257 44 W CB -0.153 29.248 29.460 -0.098 0.000 1.120 44 W HN 0.090 nan 8.180 nan 0.000 0.551 45 R N 0.008 120.486 120.500 -0.037 0.000 2.445 45 R HA 0.148 4.533 4.340 0.074 0.000 0.308 45 R C 0.461 176.732 176.300 -0.048 0.000 0.961 45 R CA -0.578 55.452 56.100 -0.117 0.000 0.862 45 R CB 1.337 31.422 30.300 -0.358 0.000 1.144 45 R HN 0.000 nan 8.270 nan 0.000 0.447 46 H N 1.921 120.937 119.070 -0.090 0.000 2.326 46 H HA -0.051 4.549 4.556 0.074 0.000 0.301 46 H C -0.097 175.178 175.328 -0.088 0.000 1.081 46 H CA 1.697 57.696 56.048 -0.080 0.000 1.334 46 H CB 0.553 30.279 29.762 -0.060 0.000 1.385 46 H HN 0.415 nan 8.280 nan 0.000 0.504 47 Q N -0.579 119.187 119.800 -0.056 0.000 2.294 47 Q HA 0.321 4.705 4.340 0.074 0.000 0.257 47 Q C 0.689 176.646 176.000 -0.071 0.000 0.955 47 Q CA 0.200 55.949 55.803 -0.090 0.000 0.936 47 Q CB 1.388 30.113 28.738 -0.021 0.000 1.188 47 Q HN 0.696 nan 8.270 nan 0.000 0.420 48 G N 2.230 110.972 108.800 -0.097 0.000 2.179 48 G HA2 -0.248 3.756 3.960 0.074 0.000 0.260 48 G HA3 -0.248 3.756 3.960 0.074 0.000 0.260 48 G C 0.380 175.252 174.900 -0.046 0.000 0.977 48 G CA -0.287 44.805 45.100 -0.012 0.000 0.641 48 G HN 0.828 nan 8.290 nan 0.000 0.533 49 G N -0.642 108.039 108.800 -0.199 0.000 2.448 49 G HA2 0.609 4.614 3.960 0.074 0.000 0.285 49 G HA3 0.609 4.614 3.960 0.074 0.000 0.285 49 G C -0.392 174.200 174.900 -0.514 0.000 1.176 49 G CA -0.329 44.656 45.100 -0.192 0.000 0.852 49 G HN 0.432 nan 8.290 nan 0.000 0.530 50 H N -0.460 118.589 119.070 -0.034 0.000 2.907 50 H HA 0.676 5.277 4.556 0.074 0.000 0.361 50 H C -0.562 174.739 175.328 -0.046 0.000 1.194 50 H CA -0.359 55.665 56.048 -0.040 0.000 1.152 50 H CB 2.514 32.266 29.762 -0.016 0.000 1.867 50 H HN 0.690 nan 8.280 nan 0.000 0.561 51 A N 2.055 124.928 122.820 0.089 0.000 3.399 51 A HA 0.329 4.694 4.320 0.074 0.000 0.262 51 A C -2.815 174.811 177.584 0.069 0.000 1.145 51 A CA -1.012 51.052 52.037 0.045 0.000 0.916 51 A CB -0.130 18.853 19.000 -0.029 0.000 1.360 51 A HN 0.245 nan 8.150 nan 0.000 0.628 52 P HA 0.217 nan 4.420 nan 0.000 0.268 52 P C -0.130 177.292 177.300 0.202 0.000 1.205 52 P CA -0.109 63.078 63.100 0.145 0.000 0.771 52 P CB 0.221 32.008 31.700 0.145 0.000 0.858 53 F N 2.832 122.831 119.950 0.082 0.000 2.569 53 F HA -0.058 4.513 4.527 0.073 0.000 0.395 53 F C 1.704 177.599 175.800 0.158 0.000 1.028 53 F CA 0.281 58.356 58.000 0.125 0.000 1.158 53 F CB 0.029 39.103 39.000 0.124 0.000 1.023 53 F HN 0.368 nan 8.300 nan 0.000 0.547 54 S N 5.629 121.174 115.700 -0.259 0.000 2.383 54 S HA -0.228 4.286 4.470 0.074 0.000 0.229 54 S C 1.906 176.364 174.600 -0.237 0.000 1.030 54 S CA 1.529 59.607 58.200 -0.203 0.000 1.002 54 S CB -0.624 62.482 63.200 -0.157 0.000 0.829 54 S HN 0.748 nan 8.310 nan 0.000 0.467 55 L N 0.974 121.760 121.223 -0.728 0.000 2.156 55 L HA 0.014 4.398 4.340 0.074 0.000 0.208 55 L C 2.824 179.593 176.870 -0.168 0.000 1.095 55 L CA 1.071 55.613 54.840 -0.496 0.000 0.770 55 L CB -0.853 40.857 42.059 -0.583 0.000 0.914 55 L HN 0.354 nan 8.230 nan 0.000 0.439 56 S N -0.903 114.791 115.700 -0.010 0.000 2.355 56 S HA -0.147 4.367 4.470 0.074 0.000 0.222 56 S C 0.755 175.420 174.600 0.109 0.000 1.031 56 S CA 0.374 58.673 58.200 0.166 0.000 0.993 56 S CB -0.227 63.166 63.200 0.322 0.000 0.859 56 S HN 0.431 nan 8.310 nan 0.000 0.453 60 A N 1.511 124.216 122.820 -0.193 0.000 1.902 60 A HA 0.033 4.397 4.320 0.074 0.000 0.217 60 A C 2.294 179.667 177.584 -0.353 0.000 1.181 60 A CA 2.101 54.016 52.037 -0.204 0.000 0.623 60 A CB -1.004 17.917 19.000 -0.131 0.000 0.818 60 A HN 0.356 nan 8.150 nan 0.000 0.443 61 V N 0.016 119.580 119.914 -0.584 0.000 2.343 61 V HA -0.182 3.983 4.120 0.074 0.000 0.247 61 V C 2.844 178.570 176.094 -0.613 0.000 1.051 61 V CA 1.902 63.797 62.300 -0.675 0.000 1.036 61 V CB -1.612 29.551 31.823 -1.100 0.000 0.654 61 V HN 0.609 nan 8.190 nan 0.000 0.451 62 G N -0.389 107.915 108.800 -0.827 0.000 2.476 62 G HA2 -0.279 3.726 3.960 0.074 0.000 0.218 62 G HA3 -0.279 3.726 3.960 0.074 0.000 0.218 62 G C 1.497 175.896 174.900 -0.836 0.000 1.164 62 G CA 0.865 45.194 45.100 -1.284 0.000 0.768 62 G HN 0.448 nan 8.290 nan 0.000 0.560 63 E N 0.314 120.266 120.200 -0.413 0.000 2.153 63 E HA -0.036 4.359 4.350 0.074 0.000 0.194 63 E C 2.642 179.184 176.600 -0.098 0.000 0.988 63 E CA 0.472 56.845 56.400 -0.045 0.000 0.811 63 E CB -0.132 29.575 29.700 0.010 0.000 0.746 63 E HN 0.278 nan 8.360 nan 0.000 0.466 64 R N 0.443 120.837 120.500 -0.178 0.000 2.297 64 R HA 0.064 4.449 4.340 0.074 0.000 0.197 64 R C 0.821 177.037 176.300 -0.141 0.000 0.943 64 R CA 0.410 56.423 56.100 -0.144 0.000 1.038 64 R CB 0.113 30.318 30.300 -0.159 0.000 0.957 64 R HN 0.211 nan 8.270 nan 0.000 0.484 65 T N -3.365 111.084 114.554 -0.174 0.000 2.907 65 T HA 0.430 4.825 4.350 0.074 0.000 0.290 65 T C 0.383 175.022 174.700 -0.102 0.000 1.066 65 T CA -0.847 61.166 62.100 -0.145 0.000 1.012 65 T CB 1.975 70.734 68.868 -0.182 0.000 1.184 65 T HN -0.065 nan 8.240 nan 0.000 0.522 66 N N -1.132 117.527 118.700 -0.067 0.000 2.474 66 N HA 0.223 5.007 4.740 0.074 0.000 0.224 66 N C 1.717 177.216 175.510 -0.018 0.000 1.092 66 N CA -0.518 52.513 53.050 -0.031 0.000 0.844 66 N CB 0.598 39.071 38.487 -0.023 0.000 1.381 66 N HN 0.559 nan 8.380 nan 0.000 0.458 67 R N 0.640 121.127 120.500 -0.022 0.000 2.191 67 R HA 0.307 4.691 4.340 0.074 0.000 0.196 67 R C -0.230 176.075 176.300 0.009 0.000 0.991 67 R CA -0.076 56.023 56.100 -0.001 0.000 1.075 67 R CB 0.285 30.587 30.300 0.004 0.000 1.040 67 R HN -0.005 nan 8.270 nan 0.000 0.526 68 L N 3.231 124.450 121.223 -0.006 0.000 2.615 68 L HA -0.049 4.336 4.340 0.074 0.000 0.284 68 L C 0.116 177.013 176.870 0.046 0.000 1.237 68 L CA -0.246 54.609 54.840 0.026 0.000 0.905 68 L CB 0.062 42.123 42.059 0.004 0.000 1.149 68 L HN 0.184 nan 8.230 nan 0.000 0.499 69 L N 5.474 126.768 121.223 0.118 0.000 2.453 69 L HA 0.282 4.667 4.340 0.074 0.000 0.272 69 L C -0.425 176.558 176.870 0.189 0.000 1.182 69 L CA 0.704 55.652 54.840 0.179 0.000 0.858 69 L CB 0.364 42.581 42.059 0.263 0.000 1.120 69 L HN 0.361 nan 8.230 nan 0.000 0.474 70 L N 5.382 126.678 121.223 0.122 0.000 2.385 70 L HA 0.898 5.282 4.340 0.074 0.000 0.273 70 L C 0.160 176.872 176.870 -0.265 0.000 0.990 70 L CA -0.337 54.510 54.840 0.011 0.000 0.821 70 L CB 1.827 43.802 42.059 -0.140 0.000 1.279 70 L HN 0.813 nan 8.230 nan 0.000 0.412 71 G N 0.186 108.680 108.800 -0.509 0.000 2.550 71 G HA2 0.521 4.525 3.960 0.074 0.000 0.293 71 G HA3 0.521 4.525 3.960 0.074 0.000 0.293 71 G C -1.109 173.422 174.900 -0.614 0.000 1.402 71 G CA -0.440 43.936 45.100 -1.207 0.000 0.784 71 G HN 0.445 nan 8.290 nan 0.000 0.482 72 T N -1.857 112.414 114.554 -0.472 0.000 2.845 72 T HA 0.606 5.001 4.350 0.074 0.000 0.288 72 T C 0.034 174.684 174.700 -0.084 0.000 0.980 72 T CA -0.367 61.631 62.100 -0.171 0.000 1.071 72 T CB 1.638 70.490 68.868 -0.028 0.000 0.941 72 T HN 0.888 nan 8.240 nan 0.000 0.487 73 S N 2.484 118.151 115.700 -0.055 0.000 2.259 73 S HA 0.555 5.069 4.470 0.074 0.000 0.181 73 S C -0.389 174.215 174.600 0.007 0.000 1.589 73 S CA -0.673 57.528 58.200 0.001 0.000 1.234 73 S CB -0.653 62.531 63.200 -0.027 0.000 1.119 73 S HN 0.959 nan 8.310 nan 0.000 0.458 74 V N 2.227 122.174 119.914 0.054 0.000 3.141 74 V HA 0.759 4.923 4.120 0.074 0.000 0.312 74 V C -0.710 175.426 176.094 0.070 0.000 1.157 74 V CA -1.240 61.096 62.300 0.059 0.000 1.041 74 V CB 1.847 33.719 31.823 0.082 0.000 1.071 74 V HN 0.576 nan 8.190 nan 0.000 0.441 75 L N 1.265 122.521 121.223 0.055 0.000 2.295 75 L HA 0.697 5.082 4.340 0.074 0.000 0.285 75 L C 0.118 177.052 176.870 0.107 0.000 1.035 75 L CA 0.048 54.935 54.840 0.078 0.000 0.806 75 L CB 1.838 43.885 42.059 -0.021 0.000 1.214 75 L HN 0.927 nan 8.230 nan 0.000 0.426 76 T N 6.251 120.925 114.554 0.200 0.000 2.739 76 T HA 0.307 4.701 4.350 0.074 0.000 0.298 76 T C -2.152 172.712 174.700 0.273 0.000 0.929 76 T CA -0.817 61.417 62.100 0.224 0.000 1.014 76 T CB 0.739 69.769 68.868 0.270 0.000 0.914 76 T HN 0.496 nan 8.240 nan 0.000 0.509 77 P HA 0.192 nan 4.420 nan 0.000 0.254 77 P C 0.873 178.135 177.300 -0.064 0.000 1.620 77 P CA -0.245 62.875 63.100 0.033 0.000 1.050 77 P CB -0.021 31.618 31.700 -0.103 0.000 1.539 78 T N -5.904 108.640 114.554 -0.016 0.000 2.964 78 T HA 0.259 4.654 4.350 0.074 0.000 0.250 78 T C 1.009 175.562 174.700 -0.246 0.000 0.982 78 T CA 0.190 62.168 62.100 -0.204 0.000 0.959 78 T CB -0.367 68.281 68.868 -0.366 0.000 1.141 78 T HN -0.143 nan 8.240 nan 0.000 0.494 79 F N 2.079 122.113 119.950 0.140 0.000 2.432 79 F HA 0.409 4.971 4.527 0.058 0.000 0.247 79 F C 2.622 178.493 175.800 0.117 0.000 0.972 79 F CA -0.077 58.004 58.000 0.134 0.000 1.083 79 F CB -0.098 38.945 39.000 0.071 0.000 1.285 79 F HN -0.103 nan 8.300 nan 0.000 0.693 80 R N -0.217 120.415 120.500 0.220 0.000 2.115 80 R HA -0.062 4.322 4.340 0.074 0.000 0.226 80 R C -0.343 175.936 176.300 -0.034 0.000 1.100 80 R CA 1.004 57.102 56.100 -0.003 0.000 0.980 80 R CB -0.941 29.226 30.300 -0.222 0.000 0.875 80 R HN 0.200 nan 8.270 nan 0.000 0.445 81 Y N 1.836 122.223 120.300 0.145 0.000 2.308 81 Y HA 0.210 4.804 4.550 0.072 0.000 0.329 81 Y C 0.239 176.168 175.900 0.047 0.000 1.111 81 Y CA -1.649 56.518 58.100 0.111 0.000 1.179 81 Y CB 0.663 39.189 38.460 0.110 0.000 1.201 81 Y HN -0.003 nan 8.280 nan 0.000 0.483 82 N N 4.688 123.520 118.700 0.219 0.000 2.442 82 N HA 0.105 4.889 4.740 0.074 0.000 0.265 82 N C -1.991 173.503 175.510 -0.027 0.000 1.138 82 N CA -1.749 51.347 53.050 0.077 0.000 0.956 82 N CB 1.395 39.937 38.487 0.092 0.000 1.067 82 N HN 0.295 nan 8.380 nan 0.000 0.474 83 P HA -0.106 nan 4.420 nan 0.000 0.216 83 P C 0.808 177.956 177.300 -0.252 0.000 1.150 83 P CA 1.339 64.241 63.100 -0.331 0.000 0.837 83 P CB 0.164 31.491 31.700 -0.622 0.000 0.786 84 A N -0.535 122.169 122.820 -0.193 0.000 1.908 84 A HA -0.173 4.191 4.320 0.074 0.000 0.218 84 A C 2.329 179.888 177.584 -0.041 0.000 1.181 84 A CA 2.111 54.069 52.037 -0.132 0.000 0.627 84 A CB -1.709 17.247 19.000 -0.073 0.000 0.818 84 A HN 0.067 nan 8.150 nan 0.000 0.445 85 V N 0.516 120.439 119.914 0.015 0.000 2.379 85 V HA -0.203 3.962 4.120 0.074 0.000 0.245 85 V C 2.420 178.583 176.094 0.115 0.000 1.044 85 V CA 1.441 63.791 62.300 0.084 0.000 1.036 85 V CB -0.719 31.177 31.823 0.122 0.000 0.664 85 V HN 0.490 nan 8.190 nan 0.000 0.453 86 I N 1.086 121.698 120.570 0.070 0.000 2.151 86 I HA -0.283 3.932 4.170 0.074 0.000 0.243 86 I C 2.758 179.020 176.117 0.242 0.000 1.080 86 I CA 2.152 63.514 61.300 0.104 0.000 1.339 86 I CB -1.619 36.333 38.000 -0.081 0.000 1.039 86 I HN 0.331 nan 8.210 nan 0.000 0.409 87 A N 0.023 122.891 122.820 0.080 0.000 1.908 87 A HA -0.280 4.084 4.320 0.074 0.000 0.218 87 A C 2.374 180.229 177.584 0.451 0.000 1.181 87 A CA 2.010 54.144 52.037 0.162 0.000 0.627 87 A CB -0.758 17.980 19.000 -0.437 0.000 0.818 87 A HN 0.577 nan 8.150 nan 0.000 0.445 88 Q N -0.647 119.299 119.800 0.243 0.000 2.016 88 Q HA -0.099 4.285 4.340 0.074 0.000 0.200 88 Q C 2.285 178.431 176.000 0.242 0.000 0.978 88 Q CA 1.499 57.441 55.803 0.232 0.000 0.833 88 Q CB -0.360 28.471 28.738 0.154 0.000 0.895 88 Q HN 0.577 nan 8.270 nan 0.000 0.427 89 A N 0.396 123.360 122.820 0.241 0.000 1.873 89 A HA -0.210 4.155 4.320 0.074 0.000 0.218 89 A C 1.833 179.492 177.584 0.125 0.000 1.193 89 A CA 1.665 53.805 52.037 0.172 0.000 0.629 89 A CB -1.186 17.920 19.000 0.176 0.000 0.826 89 A HN 0.519 nan 8.150 nan 0.000 0.447 90 F N -0.087 119.938 119.950 0.125 0.000 2.234 90 F HA -0.054 4.519 4.527 0.077 0.000 0.299 90 F C 2.773 178.566 175.800 -0.013 0.000 1.087 90 F CA 0.754 58.791 58.000 0.062 0.000 1.340 90 F CB -0.193 38.855 39.000 0.081 0.000 1.031 90 F HN 0.281 nan 8.300 nan 0.000 0.500 91 A N -0.473 122.492 122.820 0.242 0.000 1.902 91 A HA -0.099 4.265 4.320 0.074 0.000 0.217 91 A C 1.640 179.243 177.584 0.030 0.000 1.181 91 A CA 1.529 53.614 52.037 0.080 0.000 0.623 91 A CB -1.108 18.036 19.000 0.240 0.000 0.818 91 A HN 0.237 nan 8.150 nan 0.000 0.443 97 Y N 1.224 121.488 120.300 -0.061 0.000 2.658 97 Y HA 0.413 5.007 4.550 0.074 0.000 0.362 97 Y C -2.437 173.439 175.900 -0.041 0.000 1.017 97 Y CA -2.322 55.743 58.100 -0.058 0.000 1.134 97 Y CB 0.151 38.563 38.460 -0.080 0.000 1.144 97 Y HN -0.137 nan 8.280 nan 0.000 0.655 98 P HA -0.078 nan 4.420 nan 0.000 0.258 98 P C 0.117 177.442 177.300 0.042 0.000 1.172 98 P CA 0.943 64.051 63.100 0.013 0.000 0.762 98 P CB 0.343 32.043 31.700 -0.001 0.000 0.764 99 N N 1.940 120.663 118.700 0.039 0.000 2.800 99 N HA -0.201 4.583 4.740 0.074 0.000 0.250 99 N C 0.267 175.826 175.510 0.082 0.000 1.078 99 N CA 0.876 53.958 53.050 0.054 0.000 0.804 99 N CB -1.064 37.449 38.487 0.044 0.000 1.135 99 N HN 0.589 nan 8.380 nan 0.000 0.565 100 R N -0.332 120.225 120.500 0.095 0.000 2.565 100 R HA 0.319 4.704 4.340 0.074 0.000 0.347 100 R C -0.336 176.029 176.300 0.108 0.000 1.010 100 R CA -0.003 56.159 56.100 0.103 0.000 1.126 100 R CB 1.314 31.665 30.300 0.084 0.000 1.331 100 R HN -0.093 nan 8.270 nan 0.000 0.552 101 V N 1.968 121.950 119.914 0.115 0.000 2.540 101 V HA 0.485 4.649 4.120 0.074 0.000 0.302 101 V C -0.816 175.381 176.094 0.172 0.000 1.035 101 V CA -0.889 61.462 62.300 0.085 0.000 0.873 101 V CB 1.589 33.442 31.823 0.049 0.000 0.992 101 V HN 0.161 nan 8.190 nan 0.000 0.428 102 F N 4.132 124.105 119.950 0.039 0.000 2.588 102 F HA 0.841 5.412 4.527 0.073 0.000 0.314 102 F C -1.242 174.613 175.800 0.092 0.000 1.069 102 F CA -1.535 56.459 58.000 -0.011 0.000 0.931 102 F CB 1.682 40.519 39.000 -0.272 0.000 1.260 102 F HN 0.361 nan 8.300 nan 0.000 0.465 103 L N 3.474 124.750 121.223 0.088 0.000 2.259 103 L HA 0.706 5.090 4.340 0.074 0.000 0.288 103 L C 0.105 177.038 176.870 0.105 0.000 1.051 103 L CA -0.139 54.575 54.840 -0.210 0.000 0.824 103 L CB 0.406 42.159 42.059 -0.510 0.000 1.206 103 L HN 0.912 nan 8.230 nan 0.000 0.429 104 G N 5.115 113.949 108.800 0.057 0.000 2.339 104 G HA2 0.532 4.537 3.960 0.074 0.000 0.287 104 G HA3 0.532 4.537 3.960 0.074 0.000 0.287 104 G C -0.742 174.208 174.900 0.083 0.000 1.163 104 G CA -0.067 45.164 45.100 0.218 0.000 0.872 104 G HN 0.834 nan 8.290 nan 0.000 0.464 105 V N 0.900 120.888 119.914 0.123 0.000 2.769 105 V HA 1.044 5.208 4.120 0.074 0.000 0.312 105 V C 0.281 176.451 176.094 0.126 0.000 1.061 105 V CA -0.286 62.073 62.300 0.098 0.000 0.931 105 V CB 1.642 33.526 31.823 0.100 0.000 1.010 105 V HN 1.100 nan 8.190 nan 0.000 0.433 106 G N 1.082 109.957 108.800 0.126 0.000 2.725 106 G HA2 0.543 4.547 3.960 0.074 0.000 0.288 106 G HA3 0.543 4.547 3.960 0.074 0.000 0.288 106 G C 0.427 175.419 174.900 0.153 0.000 1.399 106 G CA 0.103 45.288 45.100 0.141 0.000 0.859 106 G HN 1.305 nan 8.290 nan 0.000 0.479 107 T N -2.595 112.052 114.554 0.155 0.000 3.055 107 T HA 0.441 4.835 4.350 0.074 0.000 0.265 107 T C 1.297 176.132 174.700 0.224 0.000 1.111 107 T CA 1.209 63.397 62.100 0.146 0.000 1.118 107 T CB -0.326 68.602 68.868 0.101 0.000 0.909 107 T HN 2.394 nan 8.240 nan 0.000 0.501 108 G N 1.051 110.003 108.800 0.253 0.000 2.479 108 G HA2 0.227 4.231 3.960 0.074 0.000 0.686 108 G HA3 0.227 4.231 3.960 0.074 0.000 0.686 108 G C -1.565 173.558 174.900 0.371 0.000 1.295 108 G CA -0.585 44.718 45.100 0.339 0.000 0.922 108 G HN 0.767 nan 8.290 nan 0.000 0.582 109 E N -0.651 119.674 120.200 0.208 0.000 2.304 109 E HA 0.664 5.059 4.350 0.074 0.000 0.277 109 E C 0.713 176.958 176.600 -0.591 0.000 0.898 109 E CA -0.482 55.913 56.400 -0.007 0.000 0.764 109 E CB 1.609 31.310 29.700 0.001 0.000 1.216 109 E HN 1.491 nan 8.360 nan 0.000 0.419 110 A N 2.542 124.674 122.820 -1.146 0.000 1.948 110 A HA -0.218 4.146 4.320 0.074 0.000 0.220 110 A C 1.936 179.080 177.584 -0.734 0.000 1.177 110 A CA 1.601 52.733 52.037 -1.509 0.000 0.636 110 A CB -0.541 17.629 19.000 -1.383 0.000 0.815 110 A HN 0.664 nan 8.150 nan 0.000 0.449 111 L N 0.466 121.393 121.223 -0.493 0.000 2.103 111 L HA -0.253 4.132 4.340 0.074 0.000 0.215 111 L C 1.556 178.251 176.870 -0.292 0.000 1.080 111 L CA 2.460 57.089 54.840 -0.353 0.000 0.764 111 L CB -0.548 41.267 42.059 -0.407 0.000 0.890 111 L HN 0.457 nan 8.230 nan 0.000 0.435 112 N N -1.405 117.098 118.700 -0.328 0.000 2.392 112 N HA -0.014 4.770 4.740 0.074 0.000 0.177 112 N C 1.290 176.652 175.510 -0.246 0.000 1.066 112 N CA 0.579 53.508 53.050 -0.201 0.000 0.895 112 N CB 0.232 38.611 38.487 -0.181 0.000 0.988 112 N HN 0.491 nan 8.380 nan 0.000 0.457 113 E N 0.191 120.184 120.200 -0.344 0.000 2.332 113 E HA 0.181 4.576 4.350 0.074 0.000 0.202 113 E C 1.802 178.270 176.600 -0.220 0.000 0.877 113 E CA -0.017 56.205 56.400 -0.296 0.000 0.979 113 E CB 0.458 29.936 29.700 -0.371 0.000 0.969 113 E HN 0.132 nan 8.360 nan 0.000 0.495 114 I N 1.553 121.959 120.570 -0.274 0.000 2.333 114 I HA -0.043 4.171 4.170 0.074 0.000 0.246 114 I C 2.385 178.438 176.117 -0.108 0.000 1.106 114 I CA 0.931 62.151 61.300 -0.133 0.000 1.411 114 I CB -1.276 36.613 38.000 -0.185 0.000 1.082 114 I HN -0.076 nan 8.210 nan 0.000 0.420 115 A N -0.292 122.438 122.820 -0.149 0.000 2.015 115 A HA -0.177 4.188 4.320 0.074 0.000 0.219 115 A C 2.346 179.816 177.584 -0.190 0.000 1.163 115 A CA 2.019 53.984 52.037 -0.119 0.000 0.646 115 A CB -0.916 18.047 19.000 -0.062 0.000 0.806 115 A HN 0.370 nan 8.150 nan 0.000 0.448 116 T N -1.383 112.971 114.554 -0.334 0.000 3.148 116 T HA 0.340 4.735 4.350 0.074 0.000 0.253 116 T C 1.084 175.635 174.700 -0.247 0.000 1.134 116 T CA 1.396 63.182 62.100 -0.522 0.000 1.051 116 T CB -0.375 67.977 68.868 -0.860 0.000 0.959 116 T HN 1.448 nan 8.240 nan 0.000 0.525 117 G N 0.451 109.180 108.800 -0.118 0.000 2.143 117 G HA2 -0.211 3.793 3.960 0.074 0.000 0.175 117 G HA3 -0.211 3.793 3.960 0.074 0.000 0.175 117 G C -0.149 174.762 174.900 0.018 0.000 1.004 117 G CA -0.216 44.855 45.100 -0.048 0.000 0.671 117 G HN 0.571 nan 8.290 nan 0.000 0.512 118 Y N 1.827 122.100 120.300 -0.045 0.000 2.650 118 Y HA 0.410 5.004 4.550 0.072 0.000 0.331 118 Y C 0.614 176.530 175.900 0.026 0.000 1.165 118 Y CA 0.917 59.032 58.100 0.025 0.000 1.473 118 Y CB 0.214 38.697 38.460 0.038 0.000 1.224 118 Y HN 0.632 nan 8.280 nan 0.000 0.533 119 E N 4.908 124.754 120.200 -0.590 0.000 2.283 119 E HA 0.559 4.954 4.350 0.074 0.000 0.278 119 E C 0.736 177.034 176.600 -0.504 0.000 1.027 119 E CA -0.159 56.001 56.400 -0.402 0.000 0.843 119 E CB 0.475 30.021 29.700 -0.257 0.000 1.062 119 E HN 1.572 nan 8.360 nan 0.000 0.401 120 G N 0.196 108.888 108.800 -0.180 0.000 2.693 120 G HA2 0.321 4.326 3.960 0.074 0.000 0.226 120 G HA3 0.321 4.326 3.960 0.074 0.000 0.226 120 G C 0.649 175.639 174.900 0.150 0.000 1.354 120 G CA -0.015 45.059 45.100 -0.044 0.000 0.873 120 G HN 2.048 nan 8.290 nan 0.000 0.562 121 A N -0.176 122.763 122.820 0.198 0.000 2.450 121 A HA 0.462 4.826 4.320 0.074 0.000 0.255 121 A C 0.536 178.357 177.584 0.395 0.000 1.096 121 A CA 0.471 52.660 52.037 0.254 0.000 0.778 121 A CB 0.098 19.194 19.000 0.159 0.000 1.031 121 A HN 1.635 nan 8.150 nan 0.000 0.494 122 W N 5.404 126.766 121.300 0.104 0.000 2.613 122 W HA 0.130 4.859 4.660 0.114 0.000 0.342 122 W C -2.386 174.112 176.519 -0.034 0.000 1.416 122 W CA -1.402 55.896 57.345 -0.079 0.000 1.335 122 W CB 0.271 29.667 29.460 -0.107 0.000 1.396 122 W HN 0.464 nan 8.180 nan 0.000 0.572 123 P HA -0.046 nan 4.420 nan 0.000 0.269 123 P C -0.120 176.911 177.300 -0.448 0.000 1.209 123 P CA 0.417 63.324 63.100 -0.321 0.000 0.776 123 P CB 0.592 32.138 31.700 -0.257 0.000 0.876 124 E N 1.088 121.172 120.200 -0.193 0.000 2.410 124 E HA -0.036 4.358 4.350 0.074 0.000 0.255 124 E C 0.899 177.429 176.600 -0.116 0.000 1.194 124 E CA -0.129 56.209 56.400 -0.103 0.000 0.955 124 E CB 0.013 29.715 29.700 0.003 0.000 0.988 124 E HN 0.427 nan 8.360 nan 0.000 0.461 125 F N 1.903 121.774 119.950 -0.133 0.000 2.091 125 F HA -0.273 4.260 4.527 0.011 0.000 0.299 125 F C 2.292 178.079 175.800 -0.022 0.000 1.103 125 F CA 2.193 60.129 58.000 -0.108 0.000 1.228 125 F CB -0.009 38.944 39.000 -0.078 0.000 0.984 125 F HN 0.419 nan 8.300 nan 0.000 0.477 126 K N 0.285 120.606 120.400 -0.130 0.000 2.044 126 K HA -0.318 4.046 4.320 0.074 0.000 0.210 126 K C 2.272 178.713 176.600 -0.265 0.000 1.049 126 K CA 2.135 58.310 56.287 -0.186 0.000 0.927 126 K CB -0.450 32.047 32.500 -0.005 0.000 0.713 126 K HN 0.567 nan 8.250 nan 0.000 0.443 127 E N 0.220 120.295 120.200 -0.207 0.000 2.047 127 E HA -0.188 4.206 4.350 0.074 0.000 0.191 127 E C 2.029 178.401 176.600 -0.381 0.000 0.987 127 E CA 1.002 57.264 56.400 -0.230 0.000 0.799 127 E CB 0.089 29.699 29.700 -0.150 0.000 0.752 127 E HN 0.271 nan 8.360 nan 0.000 0.449 128 R N -0.270 120.023 120.500 -0.346 0.000 2.083 128 R HA -0.170 4.215 4.340 0.074 0.000 0.237 128 R C 2.415 178.558 176.300 -0.261 0.000 1.137 128 R CA 1.491 57.423 56.100 -0.280 0.000 0.951 128 R CB -0.646 29.509 30.300 -0.241 0.000 0.851 128 R HN 0.270 nan 8.270 nan 0.000 0.434 129 F N 1.686 121.262 119.950 -0.624 0.000 2.102 129 F HA -0.080 4.473 4.527 0.043 0.000 0.298 129 F C 2.283 177.827 175.800 -0.427 0.000 1.105 129 F CA 1.064 58.711 58.000 -0.589 0.000 1.239 129 F CB -0.770 37.642 39.000 -0.980 0.000 0.991 129 F HN -0.015 nan 8.300 nan 0.000 0.474 130 A N 0.557 123.139 122.820 -0.398 0.000 1.898 130 A HA -0.149 4.216 4.320 0.074 0.000 0.216 130 A C 2.387 179.831 177.584 -0.234 0.000 1.181 130 A CA 1.373 53.202 52.037 -0.347 0.000 0.620 130 A CB -0.678 18.233 19.000 -0.149 0.000 0.819 130 A HN 0.409 nan 8.150 nan 0.000 0.442 131 R N -1.089 119.136 120.500 -0.458 0.000 2.096 131 R HA -0.173 4.211 4.340 0.074 0.000 0.240 131 R C 2.120 178.357 176.300 -0.104 0.000 1.139 131 R CA 1.612 57.462 56.100 -0.417 0.000 0.952 131 R CB -0.631 29.256 30.300 -0.689 0.000 0.854 131 R HN 0.495 nan 8.270 nan 0.000 0.436 132 L N 1.195 122.337 121.223 -0.135 0.000 2.017 132 L HA -0.180 4.205 4.340 0.074 0.000 0.208 132 L C 2.202 179.052 176.870 -0.034 0.000 1.073 132 L CA 1.757 56.576 54.840 -0.036 0.000 0.745 132 L CB -0.336 41.763 42.059 0.067 0.000 0.894 132 L HN 0.016 nan 8.230 nan 0.000 0.432 133 R N -0.549 119.830 120.500 -0.201 0.000 2.083 133 R HA -0.233 4.151 4.340 0.074 0.000 0.237 133 R C 2.295 178.589 176.300 -0.010 0.000 1.137 133 R CA 1.926 57.864 56.100 -0.269 0.000 0.951 133 R CB -0.448 29.492 30.300 -0.600 0.000 0.851 133 R HN 0.587 nan 8.270 nan 0.000 0.434 134 E N 0.515 120.743 120.200 0.046 0.000 2.028 134 E HA -0.187 4.208 4.350 0.074 0.000 0.191 134 E C 2.004 178.670 176.600 0.110 0.000 0.988 134 E CA 1.732 58.259 56.400 0.211 0.000 0.799 134 E CB 0.004 29.932 29.700 0.380 0.000 0.755 134 E HN 0.304 nan 8.360 nan 0.000 0.447 135 S N -0.025 115.688 115.700 0.021 0.000 2.370 135 S HA -0.170 4.345 4.470 0.074 0.000 0.226 135 S C 2.128 176.577 174.600 -0.252 0.000 1.033 135 S CA 1.495 59.519 58.200 -0.293 0.000 1.011 135 S CB -0.756 62.196 63.200 -0.414 0.000 0.852 135 S HN 0.187 nan 8.310 nan 0.000 0.457 136 V N 2.495 122.357 119.914 -0.088 0.000 2.295 136 V HA -0.066 4.099 4.120 0.074 0.000 0.246 136 V C 2.980 179.030 176.094 -0.073 0.000 1.049 136 V CA 1.859 64.137 62.300 -0.037 0.000 1.024 136 V CB -1.805 30.117 31.823 0.166 0.000 0.648 136 V HN 0.676 nan 8.190 nan 0.000 0.447 137 G N -0.194 108.607 108.800 0.001 0.000 2.491 137 G HA2 -0.227 3.778 3.960 0.074 0.000 0.218 137 G HA3 -0.227 3.778 3.960 0.074 0.000 0.218 137 G C 1.004 175.829 174.900 -0.125 0.000 1.180 137 G CA 1.034 46.151 45.100 0.029 0.000 0.774 137 G HN 0.446 nan 8.290 nan 0.000 0.562 141 Q N 1.067 120.803 119.800 -0.107 0.000 2.084 141 Q HA -0.048 4.337 4.340 0.074 0.000 0.202 141 Q C 1.933 177.894 176.000 -0.065 0.000 0.978 141 Q CA 1.442 57.223 55.803 -0.037 0.000 0.844 141 Q CB 0.087 28.832 28.738 0.013 0.000 0.898 141 Q HN 0.306 nan 8.270 nan 0.000 0.426 142 L N -0.686 120.423 121.223 -0.191 0.000 2.083 142 L HA -0.179 4.205 4.340 0.074 0.000 0.209 142 L C 2.118 178.980 176.870 -0.014 0.000 1.083 142 L CA 0.815 55.557 54.840 -0.163 0.000 0.752 142 L CB -0.423 41.466 42.059 -0.285 0.000 0.899 142 L HN 0.411 nan 8.230 nan 0.000 0.433 143 W N 0.059 121.351 121.300 -0.014 0.000 2.525 143 W HA -0.095 4.610 4.660 0.075 0.000 0.259 143 W C 2.906 179.424 176.519 -0.003 0.000 1.253 143 W CA 1.108 58.453 57.345 -0.000 0.000 1.262 143 W CB -1.234 28.234 29.460 0.013 0.000 1.122 143 W HN 0.353 nan 8.180 nan 0.000 0.607 144 S N -0.165 115.647 115.700 0.186 0.000 2.419 144 S HA 0.009 4.523 4.470 0.074 0.000 0.233 144 S C 1.977 176.616 174.600 0.064 0.000 1.016 144 S CA 1.588 59.852 58.200 0.106 0.000 0.974 144 S CB -0.528 62.713 63.200 0.069 0.000 0.786 144 S HN 0.432 nan 8.310 nan 0.000 0.492 145 G N 0.669 109.497 108.800 0.046 0.000 2.176 145 G HA2 -0.196 3.808 3.960 0.074 0.000 0.253 145 G HA3 -0.196 3.808 3.960 0.074 0.000 0.253 145 G C -0.305 174.550 174.900 -0.075 0.000 0.979 145 G CA 0.213 45.300 45.100 -0.022 0.000 0.641 145 G HN 0.580 nan 8.290 nan 0.000 0.530 146 D N 0.197 120.574 120.400 -0.039 0.000 2.354 146 D HA 0.452 5.136 4.640 0.074 0.000 0.247 146 D C 1.072 177.338 176.300 -0.055 0.000 1.138 146 D CA -0.482 53.492 54.000 -0.043 0.000 0.958 146 D CB 0.414 41.209 40.800 -0.009 0.000 1.144 146 D HN 0.286 nan 8.370 nan 0.000 0.458 147 R N 0.072 120.546 120.500 -0.042 0.000 2.522 147 R HA 0.228 4.613 4.340 0.074 0.000 0.284 147 R C -0.672 175.631 176.300 0.006 0.000 1.032 147 R CA 0.002 56.090 56.100 -0.020 0.000 1.049 147 R CB 0.338 30.637 30.300 -0.002 0.000 0.956 147 R HN 0.106 nan 8.270 nan 0.000 0.422 148 V N 3.711 123.635 119.914 0.017 0.000 2.409 148 V HA 0.138 4.303 4.120 0.074 0.000 0.291 148 V C -0.645 175.494 176.094 0.075 0.000 1.020 148 V CA -0.759 61.570 62.300 0.048 0.000 0.848 148 V CB 1.820 33.666 31.823 0.039 0.000 0.990 148 V HN 0.655 nan 8.190 nan 0.000 0.430 149 D N 4.040 124.489 120.400 0.082 0.000 2.329 149 D HA 0.553 5.238 4.640 0.074 0.000 0.232 149 D C -1.021 175.360 176.300 0.135 0.000 1.088 149 D CA 0.187 54.238 54.000 0.086 0.000 0.835 149 D CB 1.422 42.245 40.800 0.039 0.000 1.078 149 D HN 0.382 nan 8.370 nan 0.000 0.495 150 F N 2.015 121.962 119.950 -0.004 0.000 2.536 150 F HA 0.309 4.878 4.527 0.070 0.000 0.322 150 F C -1.053 174.747 175.800 0.000 0.000 1.144 150 F CA -0.894 57.105 58.000 -0.003 0.000 0.924 150 F CB 1.704 40.705 39.000 0.001 0.000 1.181 150 F HN 0.045 nan 8.300 nan 0.000 0.438 151 D N 4.501 124.746 120.400 -0.259 0.000 2.400 151 D HA 0.383 5.067 4.640 0.074 0.000 0.272 151 D C 0.170 176.307 176.300 -0.272 0.000 1.220 151 D CA -0.074 53.846 54.000 -0.134 0.000 0.897 151 D CB 0.711 41.442 40.800 -0.116 0.000 1.134 151 D HN 0.691 nan 8.370 nan 0.000 0.507 152 G N 0.928 109.662 108.800 -0.109 0.000 2.535 152 G HA2 0.075 4.079 3.960 0.074 0.000 0.282 152 G HA3 0.075 4.079 3.960 0.074 0.000 0.282 152 G C 0.731 175.518 174.900 -0.188 0.000 1.350 152 G CA -0.382 44.659 45.100 -0.099 0.000 1.039 152 G HN 0.317 nan 8.290 nan 0.000 0.509 153 D N -1.265 118.938 120.400 -0.328 0.000 2.219 153 D HA -0.019 4.666 4.640 0.074 0.000 0.205 153 D C 1.321 177.091 176.300 -0.884 0.000 0.970 153 D CA 1.383 54.982 54.000 -0.670 0.000 0.851 153 D CB 0.151 40.359 40.800 -0.986 0.000 0.943 153 D HN 0.472 nan 8.370 nan 0.000 0.488 154 Y N -2.393 117.715 120.300 -0.320 0.000 2.494 154 Y HA 0.223 4.809 4.550 0.060 0.000 0.271 154 Y C 0.036 175.480 175.900 -0.761 0.000 1.113 154 Y CA -0.419 57.285 58.100 -0.659 0.000 1.240 154 Y CB 0.428 38.245 38.460 -1.072 0.000 1.268 154 Y HN -0.186 nan 8.280 nan 0.000 0.510 155 Y N 0.042 120.462 120.300 0.198 0.000 2.485 155 Y HA 0.827 5.422 4.550 0.075 0.000 0.345 155 Y C 0.332 176.364 175.900 0.221 0.000 0.998 155 Y CA -1.482 56.707 58.100 0.149 0.000 1.059 155 Y CB 1.278 39.761 38.460 0.038 0.000 1.234 155 Y HN -0.165 nan 8.280 nan 0.000 0.461 156 R N 1.945 122.623 120.500 0.297 0.000 2.628 156 R HA 0.895 5.280 4.340 0.074 0.000 0.288 156 R C -2.108 174.300 176.300 0.180 0.000 0.980 156 R CA -0.819 55.425 56.100 0.240 0.000 0.891 156 R CB 0.968 31.347 30.300 0.132 0.000 1.188 156 R HN 0.815 nan 8.270 nan 0.000 0.450 157 L N 1.139 122.479 121.223 0.195 0.000 2.410 157 L HA 0.827 5.212 4.340 0.074 0.000 0.270 157 L C 0.290 177.226 176.870 0.110 0.000 0.983 157 L CA -1.169 53.742 54.840 0.119 0.000 0.822 157 L CB 2.343 44.453 42.059 0.087 0.000 1.285 157 L HN 0.854 nan 8.230 nan 0.000 0.409 158 K N 1.426 121.872 120.400 0.076 0.000 2.478 158 K HA 0.606 4.971 4.320 0.074 0.000 0.236 158 K C 0.580 177.213 176.600 0.055 0.000 1.021 158 K CA -0.180 56.143 56.287 0.060 0.000 1.010 158 K CB 0.907 33.436 32.500 0.048 0.000 1.331 158 K HN 1.032 nan 8.250 nan 0.000 0.470 159 G N 0.130 108.962 108.800 0.054 0.000 2.182 159 G HA2 0.159 4.164 3.960 0.074 0.000 0.248 159 G HA3 0.159 4.164 3.960 0.074 0.000 0.248 159 G C 0.377 175.311 174.900 0.056 0.000 1.042 159 G CA 0.365 45.495 45.100 0.050 0.000 0.775 159 G HN 1.877 nan 8.290 nan 0.000 0.501 160 A N -0.269 122.581 122.820 0.050 0.000 2.354 160 A HA 0.822 5.186 4.320 0.074 0.000 0.269 160 A C 0.602 178.196 177.584 0.016 0.000 1.109 160 A CA 0.671 52.739 52.037 0.051 0.000 0.800 160 A CB 0.869 19.890 19.000 0.035 0.000 1.045 160 A HN 1.099 nan 8.150 nan 0.000 0.489 161 S N 0.942 116.652 115.700 0.016 0.000 2.542 161 S HA 0.570 5.085 4.470 0.074 0.000 0.293 161 S C -0.474 174.085 174.600 -0.069 0.000 1.089 161 S CA -0.360 57.755 58.200 -0.141 0.000 0.961 161 S CB 1.251 64.147 63.200 -0.506 0.000 1.062 161 S HN 0.560 nan 8.310 nan 0.000 0.483 162 I N 2.843 123.369 120.570 -0.074 0.000 2.325 162 I HA 0.203 4.418 4.170 0.074 0.000 0.291 162 I C 0.000 176.082 176.117 -0.059 0.000 1.019 162 I CA -0.228 61.095 61.300 0.039 0.000 1.302 162 I CB 0.654 38.731 38.000 0.127 0.000 1.401 162 I HN 0.755 nan 8.210 nan 0.000 0.485 163 Y N 2.528 122.865 120.300 0.063 0.000 2.420 163 Y HA 0.028 4.622 4.550 0.074 0.000 0.292 163 Y C 0.574 176.502 175.900 0.047 0.000 1.119 163 Y CA 0.554 58.684 58.100 0.049 0.000 1.229 163 Y CB 0.286 38.768 38.460 0.037 0.000 1.026 163 Y HN 0.440 nan 8.280 nan 0.000 0.554 164 D N 0.854 121.356 120.400 0.170 0.000 2.438 164 D HA 0.373 5.058 4.640 0.074 0.000 0.257 164 D C -1.128 175.224 176.300 0.086 0.000 1.148 164 D CA 0.149 54.212 54.000 0.106 0.000 0.902 164 D CB 1.609 42.461 40.800 0.088 0.000 1.062 164 D HN -0.178 nan 8.370 nan 0.000 0.518 165 V N 1.424 121.377 119.914 0.064 0.000 2.735 165 V HA 0.503 4.667 4.120 0.074 0.000 0.310 165 V C -2.280 173.817 176.094 0.006 0.000 1.061 165 V CA -1.849 60.481 62.300 0.049 0.000 0.913 165 V CB 1.870 33.746 31.823 0.090 0.000 1.005 165 V HN 0.210 nan 8.190 nan 0.000 0.428 166 P HA 0.306 nan 4.420 nan 0.000 0.274 166 P C -0.920 176.367 177.300 -0.021 0.000 1.231 166 P CA -0.397 62.682 63.100 -0.036 0.000 0.790 166 P CB 0.419 32.082 31.700 -0.061 0.000 0.951 167 D N 0.862 121.256 120.400 -0.009 0.000 2.351 167 D HA 0.313 4.997 4.640 0.074 0.000 0.251 167 D C 1.250 177.548 176.300 -0.004 0.000 1.137 167 D CA 0.553 54.554 54.000 0.002 0.000 0.879 167 D CB 0.513 41.317 40.800 0.006 0.000 1.181 167 D HN 0.715 nan 8.370 nan 0.000 0.448 168 G N 1.882 110.683 108.800 0.002 0.000 2.132 168 G HA2 -0.036 3.968 3.960 0.074 0.000 0.228 168 G HA3 -0.036 3.968 3.960 0.074 0.000 0.228 168 G C 0.800 175.680 174.900 -0.033 0.000 1.000 168 G CA 0.273 45.372 45.100 -0.001 0.000 0.693 168 G HN 1.094 nan 8.290 nan 0.000 0.515 169 G N -2.005 106.758 108.800 -0.061 0.000 2.591 169 G HA2 0.061 4.065 3.960 0.074 0.000 0.278 169 G HA3 0.061 4.065 3.960 0.074 0.000 0.278 169 G C 0.097 174.788 174.900 -0.348 0.000 1.293 169 G CA 0.511 45.510 45.100 -0.169 0.000 0.930 169 G HN 1.597 nan 8.290 nan 0.000 0.562 170 V N 2.226 121.742 119.914 -0.662 0.000 2.378 170 V HA 0.489 4.654 4.120 0.074 0.000 0.288 170 V C -1.912 174.000 176.094 -0.303 0.000 1.016 170 V CA -1.061 60.831 62.300 -0.679 0.000 0.840 170 V CB 1.885 32.845 31.823 -1.438 0.000 0.994 170 V HN 0.645 nan 8.190 nan 0.000 0.431 171 P HA 0.171 nan 4.420 nan 0.000 0.268 171 P C -0.719 176.752 177.300 0.285 0.000 1.204 171 P CA 0.062 63.265 63.100 0.172 0.000 0.768 171 P CB 0.674 32.557 31.700 0.304 0.000 0.842 172 V N 5.143 125.231 119.914 0.290 0.000 2.384 172 V HA 0.299 4.464 4.120 0.074 0.000 0.287 172 V C -0.472 175.829 176.094 0.344 0.000 1.020 172 V CA -0.466 62.025 62.300 0.318 0.000 0.850 172 V CB 0.423 32.402 31.823 0.260 0.000 0.987 172 V HN 0.454 nan 8.190 nan 0.000 0.436 173 Y N 4.757 125.138 120.300 0.135 0.000 2.360 173 Y HA 0.631 5.225 4.550 0.073 0.000 0.337 173 Y C 0.151 176.097 175.900 0.077 0.000 1.039 173 Y CA -0.813 57.325 58.100 0.064 0.000 1.109 173 Y CB 1.979 40.438 38.460 -0.000 0.000 1.201 173 Y HN 0.458 nan 8.280 nan 0.000 0.458 174 I N 3.332 123.998 120.570 0.160 0.000 2.382 174 I HA 0.436 4.650 4.170 0.074 0.000 0.286 174 I C -0.291 175.882 176.117 0.094 0.000 1.002 174 I CA -0.659 60.734 61.300 0.155 0.000 1.135 174 I CB 1.468 39.554 38.000 0.144 0.000 1.288 174 I HN 0.635 nan 8.210 nan 0.000 0.448 175 A N 5.366 128.224 122.820 0.063 0.000 2.401 175 A HA 0.835 5.199 4.320 0.074 0.000 0.259 175 A C -0.095 177.520 177.584 0.051 0.000 1.103 175 A CA -0.173 51.842 52.037 -0.036 0.000 0.789 175 A CB 0.531 19.534 19.000 0.005 0.000 1.035 175 A HN 0.824 nan 8.150 nan 0.000 0.491 176 A N 1.283 124.118 122.820 0.025 0.000 2.455 176 A HA 0.659 5.023 4.320 0.074 0.000 0.300 176 A C 0.506 178.142 177.584 0.088 0.000 1.040 176 A CA 0.002 52.118 52.037 0.131 0.000 0.697 176 A CB 1.270 20.451 19.000 0.301 0.000 1.265 176 A HN 1.602 nan 8.150 nan 0.000 0.407 177 G N 0.500 109.326 108.800 0.044 0.000 3.159 177 G HA2 0.482 4.487 3.960 0.074 0.000 0.232 177 G HA3 0.482 4.487 3.960 0.074 0.000 0.232 177 G C 0.493 175.372 174.900 -0.035 0.000 1.116 177 G CA 0.627 45.733 45.100 0.010 0.000 0.767 177 G HN 1.381 nan 8.290 nan 0.000 0.547 178 G N -0.464 108.309 108.800 -0.044 0.000 2.694 178 G HA2 0.584 4.588 3.960 0.074 0.000 0.290 178 G HA3 0.584 4.588 3.960 0.074 0.000 0.290 178 G C -1.846 173.019 174.900 -0.058 0.000 1.386 178 G CA -0.869 44.175 45.100 -0.093 0.000 0.872 178 G HN -0.162 nan 8.290 nan 0.000 0.475 179 P HA -0.083 nan 4.420 nan 0.000 0.218 179 P C 1.928 179.225 177.300 -0.004 0.000 1.149 179 P CA 1.649 64.728 63.100 -0.035 0.000 0.817 179 P CB 0.218 31.893 31.700 -0.042 0.000 0.785 180 A N 0.342 123.150 122.820 -0.021 0.000 1.865 180 A HA -0.147 4.217 4.320 0.074 0.000 0.217 180 A C 2.450 180.035 177.584 0.002 0.000 1.191 180 A CA 2.374 54.442 52.037 0.052 0.000 0.623 180 A CB -1.656 17.408 19.000 0.107 0.000 0.826 180 A HN 0.095 nan 8.150 nan 0.000 0.444 181 V N -0.290 119.504 119.914 -0.201 0.000 2.667 181 V HA -0.114 4.051 4.120 0.074 0.000 0.252 181 V C 2.914 179.110 176.094 0.170 0.000 1.065 181 V CA 1.473 63.677 62.300 -0.160 0.000 1.083 181 V CB -1.173 30.525 31.823 -0.208 0.000 0.692 181 V HN 0.618 nan 8.190 nan 0.000 0.468 182 A N -0.038 122.860 122.820 0.130 0.000 1.902 182 A HA -0.235 4.130 4.320 0.074 0.000 0.217 182 A C 2.356 179.957 177.584 0.027 0.000 1.181 182 A CA 2.025 54.123 52.037 0.101 0.000 0.623 182 A CB -0.424 18.573 19.000 -0.006 0.000 0.818 182 A HN 0.475 nan 8.150 nan 0.000 0.443 183 K N -1.715 118.734 120.400 0.081 0.000 2.057 183 K HA -0.201 4.163 4.320 0.074 0.000 0.207 183 K C 1.937 178.648 176.600 0.185 0.000 1.049 183 K CA 1.717 58.065 56.287 0.101 0.000 0.931 183 K CB -0.372 32.206 32.500 0.129 0.000 0.714 183 K HN 0.546 nan 8.250 nan 0.000 0.440 184 Y N 1.096 121.510 120.300 0.191 0.000 2.128 184 Y HA -0.254 4.348 4.550 0.086 0.000 0.284 184 Y C 1.955 177.955 175.900 0.166 0.000 1.154 184 Y CA 1.466 59.708 58.100 0.236 0.000 1.149 184 Y CB -0.674 38.064 38.460 0.463 0.000 0.976 184 Y HN 0.131 nan 8.280 nan 0.000 0.505 185 A N 0.306 123.129 122.820 0.005 0.000 1.883 185 A HA -0.147 4.218 4.320 0.074 0.000 0.217 185 A C 2.576 180.103 177.584 -0.095 0.000 1.186 185 A CA 1.980 53.986 52.037 -0.052 0.000 0.624 185 A CB -1.778 17.377 19.000 0.258 0.000 0.822 185 A HN 0.616 nan 8.150 nan 0.000 0.444 186 G N -0.362 108.388 108.800 -0.084 0.000 2.553 186 G HA2 -0.311 3.693 3.960 0.074 0.000 0.218 186 G HA3 -0.311 3.693 3.960 0.074 0.000 0.218 186 G C 1.763 176.625 174.900 -0.064 0.000 1.195 186 G CA 1.204 46.252 45.100 -0.087 0.000 0.779 186 G HN 0.607 nan 8.290 nan 0.000 0.577 187 R N 0.265 120.744 120.500 -0.035 0.000 2.073 187 R HA 0.090 4.474 4.340 0.074 0.000 0.234 187 R C 2.689 178.950 176.300 -0.066 0.000 1.134 187 R CA 1.529 57.619 56.100 -0.016 0.000 0.952 187 R CB -0.228 30.112 30.300 0.066 0.000 0.850 187 R HN 0.403 nan 8.270 nan 0.000 0.433 188 A N 0.130 122.836 122.820 -0.191 0.000 2.192 188 A HA 0.283 4.647 4.320 0.074 0.000 0.208 188 A C 0.985 178.461 177.584 -0.180 0.000 1.220 188 A CA 0.213 52.123 52.037 -0.210 0.000 0.900 188 A CB 0.448 19.232 19.000 -0.360 0.000 0.937 188 A HN 0.300 nan 8.150 nan 0.000 0.487 189 G N -0.033 108.646 108.800 -0.202 0.000 2.390 189 G HA2 0.373 4.378 3.960 0.074 0.000 0.270 189 G HA3 0.373 4.378 3.960 0.074 0.000 0.270 189 G C -0.110 174.719 174.900 -0.120 0.000 1.211 189 G CA -0.102 44.917 45.100 -0.135 0.000 0.842 189 G HN 0.184 nan 8.290 nan 0.000 0.519 190 D N 1.373 121.709 120.400 -0.105 0.000 2.219 190 D HA 0.000 4.685 4.640 0.074 0.000 0.205 190 D C 1.368 177.407 176.300 -0.434 0.000 0.970 190 D CA 1.337 55.245 54.000 -0.153 0.000 0.851 190 D CB 0.523 41.311 40.800 -0.019 0.000 0.943 190 D HN 0.491 nan 8.370 nan 0.000 0.488 191 G N -0.412 107.975 108.800 -0.688 0.000 2.694 191 G HA2 0.471 4.476 3.960 0.074 0.000 0.290 191 G HA3 0.471 4.476 3.960 0.074 0.000 0.290 191 G C -1.948 172.727 174.900 -0.374 0.000 1.386 191 G CA -0.698 43.728 45.100 -1.124 0.000 0.872 191 G HN 0.029 nan 8.290 nan 0.000 0.475 192 F N 0.225 119.973 119.950 -0.337 0.000 2.556 192 F HA 0.805 5.374 4.527 0.070 0.000 0.314 192 F C -1.265 174.529 175.800 -0.010 0.000 1.106 192 F CA -1.323 56.614 58.000 -0.105 0.000 0.911 192 F CB 1.686 40.642 39.000 -0.073 0.000 1.190 192 F HN 0.350 nan 8.300 nan 0.000 0.448 193 I N 6.039 126.127 120.570 -0.803 0.000 2.509 193 I HA 0.556 4.770 4.170 0.074 0.000 0.293 193 I C -0.696 174.866 176.117 -0.925 0.000 1.020 193 I CA -0.561 60.356 61.300 -0.638 0.000 1.088 193 I CB 1.584 39.467 38.000 -0.195 0.000 1.267 193 I HN 0.963 nan 8.210 nan 0.000 0.430 194 C N 1.992 120.942 119.300 -0.584 0.000 3.318 194 C HA 0.938 5.443 4.460 0.074 0.000 0.329 194 C C -0.011 174.903 174.990 -0.126 0.000 1.449 194 C CA -0.582 58.276 59.018 -0.266 0.000 1.397 194 C CB 1.373 29.091 27.740 -0.035 0.000 1.810 194 C HN 0.814 nan 8.230 nan 0.000 0.449 195 T N -0.704 113.837 114.554 -0.022 0.000 2.924 195 T HA 0.739 5.133 4.350 0.074 0.000 0.291 195 T C -0.002 174.711 174.700 0.021 0.000 1.045 195 T CA 0.304 62.356 62.100 -0.079 0.000 1.015 195 T CB 1.336 70.138 68.868 -0.110 0.000 1.103 195 T HN 1.923 nan 8.240 nan 0.000 0.496 196 S N 0.403 115.980 115.700 -0.204 0.000 2.634 196 S HA 0.560 5.075 4.470 0.074 0.000 0.261 196 S C 1.429 176.046 174.600 0.027 0.000 1.271 196 S CA 0.137 58.187 58.200 -0.249 0.000 0.985 196 S CB -0.061 62.736 63.200 -0.672 0.000 0.968 196 S HN 2.523 nan 8.310 nan 0.000 0.568 197 G N 0.635 109.582 108.800 0.246 0.000 2.160 197 G HA2 -0.246 3.759 3.960 0.074 0.000 0.251 197 G HA3 -0.246 3.759 3.960 0.074 0.000 0.251 197 G C 0.223 175.238 174.900 0.193 0.000 1.008 197 G CA 0.567 45.782 45.100 0.193 0.000 0.724 197 G HN 0.762 nan 8.290 nan 0.000 0.514 198 K N 0.003 120.599 120.400 0.327 0.000 2.399 198 K HA 0.503 4.867 4.320 0.074 0.000 0.204 198 K C 1.085 177.752 176.600 0.112 0.000 1.023 198 K CA 0.470 56.845 56.287 0.147 0.000 1.127 198 K CB 0.735 33.257 32.500 0.037 0.000 0.856 198 K HN 1.531 nan 8.250 nan 0.000 0.514 199 G N 1.724 110.686 108.800 0.271 0.000 2.907 199 G HA2 -0.210 3.795 3.960 0.074 0.000 0.686 199 G HA3 -0.210 3.795 3.960 0.074 0.000 0.686 199 G C 0.236 175.211 174.900 0.126 0.000 1.115 199 G CA -0.247 44.947 45.100 0.157 0.000 0.760 199 G HN 0.264 nan 8.290 nan 0.000 0.620 200 E N 0.724 120.932 120.200 0.013 0.000 2.114 200 E HA -0.253 4.141 4.350 0.074 0.000 0.199 200 E C 1.981 178.309 176.600 -0.453 0.000 1.008 200 E CA 2.301 58.442 56.400 -0.431 0.000 0.810 200 E CB -0.018 29.460 29.700 -0.371 0.000 0.739 200 E HN 0.662 nan 8.360 nan 0.000 0.456 201 E N 0.409 120.451 120.200 -0.264 0.000 2.110 201 E HA -0.169 4.225 4.350 0.074 0.000 0.193 201 E C 1.916 178.362 176.600 -0.257 0.000 0.988 201 E CA 0.965 57.223 56.400 -0.237 0.000 0.804 201 E CB -0.288 29.320 29.700 -0.153 0.000 0.745 201 E HN 0.275 nan 8.360 nan 0.000 0.458 202 L N -0.142 120.890 121.223 -0.319 0.000 2.012 202 L HA -0.234 4.151 4.340 0.074 0.000 0.210 202 L C 1.766 178.384 176.870 -0.420 0.000 1.073 202 L CA 1.825 56.416 54.840 -0.414 0.000 0.748 202 L CB -0.509 41.185 42.059 -0.609 0.000 0.891 202 L HN 0.163 nan 8.230 nan 0.000 0.431 203 Y N -0.506 119.713 120.300 -0.134 0.000 2.153 203 Y HA -0.155 4.441 4.550 0.077 0.000 0.289 203 Y C 2.814 178.604 175.900 -0.183 0.000 1.127 203 Y CA 1.687 59.736 58.100 -0.085 0.000 1.131 203 Y CB -1.565 36.911 38.460 0.027 0.000 0.995 203 Y HN 0.361 nan 8.280 nan 0.000 0.505 204 T N -2.362 112.039 114.554 -0.255 0.000 2.978 204 T HA -0.030 4.365 4.350 0.074 0.000 0.262 204 T C 1.335 175.940 174.700 -0.158 0.000 1.063 204 T CA 1.332 63.275 62.100 -0.262 0.000 1.140 204 T CB -0.150 68.447 68.868 -0.453 0.000 0.886 204 T HN 0.420 nan 8.240 nan 0.000 0.470 205 E N 0.477 120.580 120.200 -0.162 0.000 2.340 205 E HA 0.172 4.567 4.350 0.074 0.000 0.198 205 E C 2.040 178.581 176.600 -0.099 0.000 0.961 205 E CA 0.154 56.484 56.400 -0.117 0.000 0.905 205 E CB 0.393 30.024 29.700 -0.116 0.000 0.884 205 E HN 0.425 nan 8.360 nan 0.000 0.491 206 K N 0.541 120.873 120.400 -0.114 0.000 2.218 206 K HA 0.209 4.573 4.320 0.074 0.000 0.214 206 K C 1.252 177.804 176.600 -0.080 0.000 1.033 206 K CA 0.020 56.249 56.287 -0.097 0.000 0.949 206 K CB 0.119 32.549 32.500 -0.116 0.000 0.993 206 K HN -0.053 nan 8.250 nan 0.000 0.464 210 A N 0.407 123.175 122.820 -0.086 0.000 1.902 210 A HA -0.086 4.279 4.320 0.074 0.000 0.217 210 A C 2.121 179.637 177.584 -0.113 0.000 1.181 210 A CA 2.205 54.195 52.037 -0.077 0.000 0.623 210 A CB -1.096 17.868 19.000 -0.061 0.000 0.818 210 A HN 0.050 nan 8.150 nan 0.000 0.443 211 V N 0.129 119.909 119.914 -0.222 0.000 2.287 211 V HA -0.326 3.839 4.120 0.074 0.000 0.248 211 V C 2.672 178.675 176.094 -0.152 0.000 1.053 211 V CA 2.434 64.570 62.300 -0.275 0.000 1.027 211 V CB -0.867 30.640 31.823 -0.526 0.000 0.646 211 V HN 0.561 nan 8.190 nan 0.000 0.447 212 R N -0.219 120.209 120.500 -0.120 0.000 2.083 212 R HA -0.228 4.156 4.340 0.074 0.000 0.237 212 R C 2.409 178.681 176.300 -0.047 0.000 1.137 212 R CA 1.923 57.981 56.100 -0.070 0.000 0.951 212 R CB -0.450 29.819 30.300 -0.052 0.000 0.851 212 R HN 0.629 nan 8.270 nan 0.000 0.434 213 E N 0.063 120.239 120.200 -0.041 0.000 2.058 213 E HA -0.185 4.210 4.350 0.074 0.000 0.194 213 E C 2.070 178.665 176.600 -0.008 0.000 0.997 213 E CA 1.477 57.866 56.400 -0.019 0.000 0.801 213 E CB -0.204 29.488 29.700 -0.013 0.000 0.746 213 E HN 0.463 nan 8.360 nan 0.000 0.450 214 G N 0.619 109.411 108.800 -0.013 0.000 2.421 214 G HA2 -0.267 3.738 3.960 0.074 0.000 0.216 214 G HA3 -0.267 3.738 3.960 0.074 0.000 0.216 214 G C 1.659 176.555 174.900 -0.007 0.000 1.171 214 G CA 1.082 46.185 45.100 0.005 0.000 0.775 214 G HN 0.427 nan 8.290 nan 0.000 0.543 215 A N 1.179 123.981 122.820 -0.030 0.000 1.902 215 A HA 0.247 4.611 4.320 0.074 0.000 0.217 215 A C 2.833 180.408 177.584 -0.015 0.000 1.181 215 A CA 2.354 54.374 52.037 -0.029 0.000 0.623 215 A CB -0.850 18.125 19.000 -0.042 0.000 0.818 215 A HN 0.814 nan 8.150 nan 0.000 0.443 216 A N -0.103 122.709 122.820 -0.013 0.000 1.877 216 A HA 0.137 4.501 4.320 0.074 0.000 0.216 216 A C 2.467 180.051 177.584 0.002 0.000 1.186 216 A CA 2.155 54.188 52.037 -0.006 0.000 0.620 216 A CB -1.042 17.953 19.000 -0.007 0.000 0.822 216 A HN 1.149 nan 8.150 nan 0.000 0.443 217 A N -0.882 121.942 122.820 0.007 0.000 2.121 217 A HA 0.343 4.708 4.320 0.074 0.000 0.218 217 A C 1.931 179.525 177.584 0.018 0.000 1.154 217 A CA 1.511 53.557 52.037 0.015 0.000 0.679 217 A CB -0.529 18.485 19.000 0.024 0.000 0.795 217 A HN 1.112 nan 8.150 nan 0.000 0.458 218 A N -0.684 122.145 122.820 0.014 0.000 2.460 218 A HA 0.376 4.740 4.320 0.074 0.000 0.258 218 A C 0.137 177.726 177.584 0.008 0.000 1.300 218 A CA 0.339 52.385 52.037 0.014 0.000 0.913 218 A CB -0.162 18.846 19.000 0.013 0.000 1.031 218 A HN 0.339 nan 8.150 nan 0.000 0.512 219 D N 0.126 120.529 120.400 0.005 0.000 2.701 219 D HA -0.157 4.528 4.640 0.074 0.000 0.235 219 D C 0.105 176.405 176.300 0.000 0.000 1.155 219 D CA 1.149 55.151 54.000 0.003 0.000 0.649 219 D CB -0.775 40.028 40.800 0.006 0.000 1.050 219 D HN 0.618 nan 8.370 nan 0.000 0.425 220 R N -0.209 120.288 120.500 -0.004 0.000 2.832 220 R HA 0.486 4.870 4.340 0.074 0.000 0.271 220 R C 0.087 176.380 176.300 -0.013 0.000 0.996 220 R CA -0.722 55.373 56.100 -0.009 0.000 0.977 220 R CB 1.919 32.210 30.300 -0.014 0.000 1.168 220 R HN 0.018 nan 8.270 nan 0.000 0.482 221 S N 0.621 116.313 115.700 -0.013 0.000 2.505 221 S HA 0.030 4.544 4.470 0.074 0.000 0.276 221 S C 0.989 175.576 174.600 -0.022 0.000 1.274 221 S CA -0.507 57.685 58.200 -0.014 0.000 1.053 221 S CB 1.195 64.389 63.200 -0.009 0.000 0.919 221 S HN 0.464 nan 8.310 nan 0.000 0.490 222 V N 4.465 124.365 119.914 -0.023 0.000 2.871 222 V HA -0.018 4.147 4.120 0.074 0.000 0.256 222 V C 1.418 177.498 176.094 -0.024 0.000 1.082 222 V CA 1.897 64.177 62.300 -0.033 0.000 1.105 222 V CB -0.576 31.224 31.823 -0.038 0.000 0.713 222 V HN 0.906 nan 8.190 nan 0.000 0.473 223 D N 0.770 121.162 120.400 -0.014 0.000 2.144 223 D HA -0.093 4.592 4.640 0.074 0.000 0.199 223 D C 2.101 178.395 176.300 -0.010 0.000 0.984 223 D CA 1.522 55.518 54.000 -0.006 0.000 0.834 223 D CB -0.586 40.213 40.800 -0.002 0.000 0.955 223 D HN 0.531 nan 8.370 nan 0.000 0.465 224 G N 0.163 108.954 108.800 -0.016 0.000 2.471 224 G HA2 -0.064 3.940 3.960 0.074 0.000 0.219 224 G HA3 -0.064 3.940 3.960 0.074 0.000 0.219 224 G C 0.743 175.621 174.900 -0.038 0.000 1.125 224 G CA -0.084 45.004 45.100 -0.019 0.000 0.775 224 G HN 0.239 nan 8.290 nan 0.000 0.548 225 I N 1.444 121.984 120.570 -0.050 0.000 2.471 225 I HA 0.086 4.300 4.170 0.074 0.000 0.286 225 I C -0.402 175.664 176.117 -0.085 0.000 1.079 225 I CA -0.725 60.521 61.300 -0.089 0.000 1.398 225 I CB 1.093 39.042 38.000 -0.084 0.000 1.403 225 I HN -0.132 nan 8.210 nan 0.000 0.530 226 D N 7.316 127.615 120.400 -0.169 0.000 2.371 226 D HA 0.148 4.833 4.640 0.074 0.000 0.256 226 D C -0.193 176.063 176.300 -0.073 0.000 1.193 226 D CA 0.343 54.277 54.000 -0.111 0.000 0.881 226 D CB 0.625 41.352 40.800 -0.122 0.000 1.143 226 D HN 0.387 nan 8.370 nan 0.000 0.473 230 E N 7.644 127.677 120.200 -0.279 0.000 2.180 230 E HA 0.323 4.718 4.350 0.074 0.000 0.283 230 E C -0.659 175.715 176.600 -0.377 0.000 1.061 230 E CA -0.458 55.762 56.400 -0.300 0.000 0.861 230 E CB 0.989 30.545 29.700 -0.240 0.000 1.056 230 E HN 0.298 nan 8.360 nan 0.000 0.407 231 I N 3.935 124.243 120.570 -0.437 0.000 2.322 231 I HA 0.057 4.272 4.170 0.074 0.000 0.292 231 I C 0.390 176.360 176.117 -0.245 0.000 1.060 231 I CA -0.281 60.767 61.300 -0.420 0.000 1.309 231 I CB 0.334 38.049 38.000 -0.476 0.000 1.415 231 I HN 0.294 nan 8.210 nan 0.000 0.492 232 K N 7.354 127.520 120.400 -0.390 0.000 2.278 232 K HA 0.398 4.763 4.320 0.074 0.000 0.289 232 K C -0.321 176.232 176.600 -0.078 0.000 1.080 232 K CA 0.059 55.979 56.287 -0.611 0.000 0.934 232 K CB 0.899 32.518 32.500 -1.469 0.000 1.093 232 K HN 0.526 nan 8.250 nan 0.000 0.459 233 I N 1.122 121.841 120.570 0.249 0.000 2.499 233 I HA 0.136 4.350 4.170 0.074 0.000 0.288 233 I C -0.946 175.371 176.117 0.332 0.000 1.048 233 I CA -0.322 61.188 61.300 0.351 0.000 1.062 233 I CB 1.878 40.106 38.000 0.379 0.000 1.238 233 I HN 0.359 nan 8.210 nan 0.000 0.426 234 S N 7.016 122.900 115.700 0.307 0.000 2.426 234 S HA 0.325 4.839 4.470 0.074 0.000 0.236 234 S C -1.091 173.638 174.600 0.214 0.000 1.368 234 S CA -0.367 57.918 58.200 0.142 0.000 1.154 234 S CB -0.058 63.130 63.200 -0.020 0.000 1.037 234 S HN 0.515 nan 8.310 nan 0.000 0.481 235 Y N 3.385 123.784 120.300 0.165 0.000 2.320 235 Y HA 0.639 5.233 4.550 0.074 0.000 0.334 235 Y C -0.249 175.738 175.900 0.144 0.000 1.055 235 Y CA -0.574 57.623 58.100 0.163 0.000 1.143 235 Y CB 0.838 39.419 38.460 0.201 0.000 1.193 235 Y HN 0.469 nan 8.280 nan 0.000 0.477 236 D N 7.410 127.471 120.400 -0.566 0.000 2.795 236 D HA 0.164 4.849 4.640 0.074 0.000 0.206 236 D C -2.521 173.484 176.300 -0.493 0.000 1.278 236 D CA -1.366 52.331 54.000 -0.505 0.000 0.839 236 D CB 2.730 43.427 40.800 -0.172 0.000 1.700 236 D HN 0.254 nan 8.370 nan 0.000 0.549 237 P HA -0.095 nan 4.420 nan 0.000 0.218 237 P C 0.067 177.288 177.300 -0.131 0.000 1.146 237 P CA 0.886 63.842 63.100 -0.239 0.000 0.813 237 P CB 0.235 31.850 31.700 -0.142 0.000 0.778 238 D N -0.892 119.437 120.400 -0.118 0.000 2.352 238 D HA 0.059 4.743 4.640 0.074 0.000 0.245 238 D C -1.646 174.616 176.300 -0.065 0.000 1.224 238 D CA -2.334 51.624 54.000 -0.069 0.000 0.879 238 D CB 0.676 41.445 40.800 -0.051 0.000 1.057 238 D HN 0.011 nan 8.370 nan 0.000 0.491 239 P HA -0.114 nan 4.420 nan 0.000 0.218 239 P C 1.085 178.371 177.300 -0.023 0.000 1.149 239 P CA 0.794 63.876 63.100 -0.029 0.000 0.817 239 P CB 0.378 32.070 31.700 -0.013 0.000 0.785 240 E N -0.272 119.915 120.200 -0.022 0.000 2.077 240 E HA -0.158 4.237 4.350 0.074 0.000 0.193 240 E C 1.864 178.450 176.600 -0.024 0.000 0.989 240 E CA 1.001 57.390 56.400 -0.019 0.000 0.800 240 E CB -0.631 29.059 29.700 -0.015 0.000 0.746 240 E HN 0.130 nan 8.360 nan 0.000 0.452 241 L N 0.661 121.866 121.223 -0.030 0.000 2.027 241 L HA -0.012 4.373 4.340 0.074 0.000 0.206 241 L C 1.603 178.448 176.870 -0.041 0.000 1.074 241 L CA 0.323 55.144 54.840 -0.031 0.000 0.745 241 L CB -0.605 41.438 42.059 -0.027 0.000 0.898 241 L HN 0.150 nan 8.230 nan 0.000 0.433 245 N N 1.242 119.897 118.700 -0.074 0.000 2.348 245 N HA -0.093 4.691 4.740 0.074 0.000 0.185 245 N C 1.615 177.034 175.510 -0.153 0.000 1.019 245 N CA 1.939 54.942 53.050 -0.078 0.000 0.880 245 N CB -0.408 38.035 38.487 -0.073 0.000 0.965 245 N HN 0.615 nan 8.380 nan 0.000 0.437 246 T N -2.335 112.051 114.554 -0.280 0.000 3.035 246 T HA 0.011 4.406 4.350 0.074 0.000 0.268 246 T C 1.877 176.471 174.700 -0.176 0.000 1.109 246 T CA 0.369 62.181 62.100 -0.480 0.000 1.119 246 T CB 0.072 68.515 68.868 -0.709 0.000 0.900 246 T HN 0.080 nan 8.240 nan 0.000 0.503 247 R N -0.205 120.245 120.500 -0.084 0.000 2.113 247 R HA -0.117 4.267 4.340 0.074 0.000 0.244 247 R C 2.016 178.290 176.300 -0.042 0.000 1.142 247 R CA 1.895 57.971 56.100 -0.040 0.000 0.953 247 R CB -0.704 29.580 30.300 -0.026 0.000 0.860 247 R HN 0.488 nan 8.270 nan 0.000 0.438 248 F N -0.751 119.094 119.950 -0.176 0.000 2.202 248 F HA -0.205 4.367 4.527 0.075 0.000 0.301 248 F C 0.774 176.280 175.800 -0.489 0.000 1.082 248 F CA 1.430 59.221 58.000 -0.348 0.000 1.313 248 F CB -0.046 38.683 39.000 -0.452 0.000 1.024 248 F HN 0.093 nan 8.300 nan 0.000 0.495 249 W N -0.314 120.977 121.300 -0.015 0.000 3.400 249 W HA 0.397 5.100 4.660 0.072 0.000 0.347 249 W C 1.967 178.471 176.519 -0.024 0.000 1.218 249 W CA 0.301 57.655 57.345 0.015 0.000 1.837 249 W CB -0.765 28.847 29.460 0.253 0.000 1.067 249 W HN 0.039 nan 8.180 nan 0.000 0.701 250 A N 1.512 124.337 122.820 0.008 0.000 1.927 250 A HA -0.221 4.144 4.320 0.074 0.000 0.220 250 A C -0.196 177.361 177.584 -0.045 0.000 1.185 250 A CA 1.724 53.757 52.037 -0.006 0.000 0.639 250 A CB -1.726 17.235 19.000 -0.065 0.000 0.820 250 A HN 0.114 nan 8.150 nan 0.000 0.451 251 P HA -0.130 nan 4.420 nan 0.000 0.218 251 P C 1.048 178.156 177.300 -0.320 0.000 1.146 251 P CA 0.731 63.721 63.100 -0.184 0.000 0.813 251 P CB -0.063 31.540 31.700 -0.162 0.000 0.778 252 L N -1.433 119.634 121.223 -0.259 0.000 2.465 252 L HA -0.017 4.367 4.340 0.074 0.000 0.224 252 L C 1.843 178.642 176.870 -0.119 0.000 1.145 252 L CA 1.664 56.348 54.840 -0.261 0.000 0.834 252 L CB -1.376 40.624 42.059 -0.098 0.000 0.944 252 L HN -0.112 nan 8.230 nan 0.000 0.451 253 S N -1.113 114.566 115.700 -0.034 0.000 2.575 253 S HA 0.231 4.746 4.470 0.074 0.000 0.215 253 S C 0.918 175.501 174.600 -0.028 0.000 0.966 253 S CA -0.271 57.928 58.200 -0.002 0.000 0.911 253 S CB -0.040 63.196 63.200 0.059 0.000 0.780 253 S HN 0.171 nan 8.310 nan 0.000 0.514 254 L N 2.053 123.239 121.223 -0.062 0.000 2.474 254 L HA 0.157 4.542 4.340 0.074 0.000 0.259 254 L C 1.381 178.221 176.870 -0.050 0.000 1.232 254 L CA -0.435 54.376 54.840 -0.050 0.000 0.821 254 L CB 0.017 42.046 42.059 -0.050 0.000 1.108 254 L HN 0.193 nan 8.230 nan 0.000 0.495 255 T N -1.664 112.865 114.554 -0.041 0.000 2.802 255 T HA 0.208 4.602 4.350 0.074 0.000 0.305 255 T C 1.094 175.759 174.700 -0.059 0.000 1.053 255 T CA -0.152 61.922 62.100 -0.044 0.000 1.058 255 T CB 1.194 70.037 68.868 -0.041 0.000 0.988 255 T HN 0.655 nan 8.240 nan 0.000 0.539 256 A N 0.767 123.560 122.820 -0.047 0.000 1.908 256 A HA -0.082 4.283 4.320 0.074 0.000 0.218 256 A C 2.289 179.700 177.584 -0.289 0.000 1.181 256 A CA 2.072 54.092 52.037 -0.029 0.000 0.627 256 A CB -1.241 17.799 19.000 0.067 0.000 0.818 256 A HN 1.042 nan 8.150 nan 0.000 0.445 257 E N 0.094 120.100 120.200 -0.323 0.000 2.051 257 E HA -0.232 4.163 4.350 0.074 0.000 0.192 257 E C 2.118 178.473 176.600 -0.409 0.000 0.991 257 E CA 1.962 58.043 56.400 -0.531 0.000 0.799 257 E CB -0.399 29.207 29.700 -0.156 0.000 0.748 257 E HN 0.713 nan 8.360 nan 0.000 0.449 258 Q N 0.129 119.820 119.800 -0.181 0.000 2.061 258 Q HA -0.191 4.193 4.340 0.074 0.000 0.204 258 Q C 2.285 178.277 176.000 -0.012 0.000 0.984 258 Q CA 1.937 57.694 55.803 -0.076 0.000 0.846 258 Q CB -0.180 28.538 28.738 -0.032 0.000 0.902 258 Q HN 0.228 nan 8.270 nan 0.000 0.421 259 K N -0.017 120.395 120.400 0.020 0.000 2.097 259 K HA -0.166 4.199 4.320 0.074 0.000 0.206 259 K C 1.947 178.730 176.600 0.305 0.000 1.049 259 K CA 1.508 57.956 56.287 0.269 0.000 0.933 259 K CB -0.183 32.437 32.500 0.200 0.000 0.717 259 K HN 0.590 nan 8.250 nan 0.000 0.442 260 H N -2.168 117.021 119.070 0.198 0.000 2.575 260 H HA 0.291 4.894 4.556 0.078 0.000 0.267 260 H C 1.104 176.468 175.328 0.061 0.000 0.966 260 H CA 0.191 56.341 56.048 0.170 0.000 1.165 260 H CB 0.616 30.533 29.762 0.259 0.000 1.433 260 H HN -0.065 nan 8.280 nan 0.000 0.544 261 S N 0.728 116.442 115.700 0.024 0.000 2.545 261 S HA 0.221 4.735 4.470 0.074 0.000 0.232 261 S C 0.938 175.457 174.600 -0.135 0.000 1.070 261 S CA -0.443 57.740 58.200 -0.028 0.000 0.923 261 S CB 0.518 63.745 63.200 0.046 0.000 0.806 261 S HN 0.154 nan 8.310 nan 0.000 0.506 262 I N 3.689 124.212 120.570 -0.079 0.000 2.598 262 I HA -0.003 4.212 4.170 0.074 0.000 0.284 262 I C 0.641 176.675 176.117 -0.138 0.000 1.140 262 I CA 0.100 61.357 61.300 -0.072 0.000 1.420 262 I CB 0.752 38.748 38.000 -0.006 0.000 1.387 262 I HN 0.309 nan 8.210 nan 0.000 0.553 263 D N 2.483 122.789 120.400 -0.156 0.000 2.398 263 D HA 0.039 4.723 4.640 0.074 0.000 0.210 263 D C -0.037 176.182 176.300 -0.136 0.000 1.094 263 D CA -0.154 53.722 54.000 -0.206 0.000 0.839 263 D CB 0.297 40.959 40.800 -0.230 0.000 0.963 263 D HN 0.294 nan 8.370 nan 0.000 0.506 264 D N -0.197 120.149 120.400 -0.090 0.000 2.593 264 D HA 0.255 4.939 4.640 0.074 0.000 0.251 264 D C -1.981 174.295 176.300 -0.040 0.000 1.140 264 D CA -2.393 51.568 54.000 -0.064 0.000 0.855 264 D CB 2.428 43.188 40.800 -0.066 0.000 1.267 264 D HN -0.265 nan 8.370 nan 0.000 0.532 265 P HA -0.001 nan 4.420 nan 0.000 0.220 265 P C 1.622 178.930 177.300 0.012 0.000 1.148 265 P CA 0.712 63.823 63.100 0.019 0.000 0.803 265 P CB 0.430 32.169 31.700 0.066 0.000 0.782 266 I N -0.860 119.678 120.570 -0.053 0.000 2.226 266 I HA -0.166 4.049 4.170 0.074 0.000 0.245 266 I C 1.754 177.842 176.117 -0.048 0.000 1.100 266 I CA 0.984 62.233 61.300 -0.087 0.000 1.374 266 I CB -0.464 37.421 38.000 -0.191 0.000 1.057 266 I HN 0.071 nan 8.210 nan 0.000 0.413 270 K N 1.092 121.480 120.400 -0.021 0.000 2.063 270 K HA -0.095 4.269 4.320 0.074 0.000 0.208 270 K C 1.904 178.493 176.600 -0.019 0.000 1.048 270 K CA 1.543 57.816 56.287 -0.022 0.000 0.928 270 K CB -0.109 32.377 32.500 -0.022 0.000 0.713 270 K HN 0.193 nan 8.250 nan 0.000 0.442 271 A N 1.015 123.828 122.820 -0.012 0.000 1.877 271 A HA -0.094 4.270 4.320 0.074 0.000 0.216 271 A C 2.333 179.907 177.584 -0.016 0.000 1.186 271 A CA 1.890 53.921 52.037 -0.010 0.000 0.620 271 A CB -0.810 18.189 19.000 -0.002 0.000 0.822 271 A HN 0.475 nan 8.150 nan 0.000 0.443 272 A N -0.062 122.745 122.820 -0.021 0.000 1.908 272 A HA -0.197 4.167 4.320 0.074 0.000 0.218 272 A C 1.676 179.236 177.584 -0.041 0.000 1.181 272 A CA 1.899 53.914 52.037 -0.037 0.000 0.627 272 A CB -0.611 18.353 19.000 -0.060 0.000 0.818 272 A HN 0.446 nan 8.150 nan 0.000 0.445 273 D N -0.162 120.213 120.400 -0.042 0.000 2.350 273 D HA 0.063 4.748 4.640 0.074 0.000 0.216 273 D C 1.688 177.973 176.300 -0.026 0.000 0.968 273 D CA 1.059 55.036 54.000 -0.039 0.000 0.894 273 D CB -0.143 40.633 40.800 -0.039 0.000 0.909 273 D HN 0.455 nan 8.370 nan 0.000 0.520 274 A N 0.005 122.813 122.820 -0.020 0.000 2.251 274 A HA 0.142 4.506 4.320 0.074 0.000 0.209 274 A C 0.867 178.445 177.584 -0.010 0.000 1.187 274 A CA -0.077 51.951 52.037 -0.014 0.000 0.823 274 A CB -0.145 18.848 19.000 -0.012 0.000 0.846 274 A HN 0.127 nan 8.150 nan 0.000 0.486 275 L N 1.758 122.974 121.223 -0.011 0.000 2.312 275 L HA 0.345 4.729 4.340 0.074 0.000 0.281 275 L C -2.110 174.759 176.870 -0.001 0.000 1.070 275 L CA -2.040 52.798 54.840 -0.003 0.000 0.805 275 L CB 1.190 43.250 42.059 0.001 0.000 1.174 275 L HN 0.113 nan 8.230 nan 0.000 0.434 276 P HA 0.106 nan 4.420 nan 0.000 0.278 276 P C 0.766 178.073 177.300 0.012 0.000 1.238 276 P CA -0.513 62.590 63.100 0.006 0.000 0.794 276 P CB 1.588 33.293 31.700 0.009 0.000 0.955 277 I N 2.260 122.834 120.570 0.007 0.000 2.194 277 I HA -0.332 3.882 4.170 0.074 0.000 0.246 277 I C 1.860 177.992 176.117 0.025 0.000 1.093 277 I CA 1.901 63.206 61.300 0.008 0.000 1.355 277 I CB -0.623 37.375 38.000 -0.003 0.000 1.046 277 I HN 0.361 nan 8.210 nan 0.000 0.413 278 E N -0.023 120.193 120.200 0.026 0.000 2.108 278 E HA -0.359 4.035 4.350 0.074 0.000 0.203 278 E C 2.168 178.799 176.600 0.052 0.000 1.022 278 E CA 2.112 58.534 56.400 0.037 0.000 0.823 278 E CB -0.463 29.255 29.700 0.030 0.000 0.744 278 E HN 0.691 nan 8.360 nan 0.000 0.456 279 Q N 0.121 119.949 119.800 0.046 0.000 2.046 279 Q HA -0.119 4.266 4.340 0.074 0.000 0.200 279 Q C 2.181 178.231 176.000 0.083 0.000 0.975 279 Q CA 1.274 57.109 55.803 0.053 0.000 0.836 279 Q CB -0.058 28.701 28.738 0.036 0.000 0.896 279 Q HN 0.315 nan 8.270 nan 0.000 0.428 280 I N 0.810 121.431 120.570 0.086 0.000 2.151 280 I HA -0.331 3.883 4.170 0.074 0.000 0.243 280 I C 2.425 178.686 176.117 0.239 0.000 1.080 280 I CA 1.163 62.549 61.300 0.144 0.000 1.339 280 I CB -0.564 37.489 38.000 0.088 0.000 1.039 280 I HN 0.276 nan 8.210 nan 0.000 0.409 281 A N 0.503 123.420 122.820 0.162 0.000 2.042 281 A HA -0.272 4.092 4.320 0.074 0.000 0.222 281 A C 2.297 180.027 177.584 0.242 0.000 1.167 281 A CA 1.771 53.924 52.037 0.193 0.000 0.649 281 A CB -0.602 18.463 19.000 0.108 0.000 0.809 281 A HN 0.379 nan 8.150 nan 0.000 0.457 282 K N -1.236 119.271 120.400 0.178 0.000 2.160 282 K HA -0.183 4.182 4.320 0.074 0.000 0.206 282 K C 2.185 178.862 176.600 0.128 0.000 1.047 282 K CA 1.500 57.868 56.287 0.136 0.000 0.930 282 K CB -0.107 32.450 32.500 0.095 0.000 0.720 282 K HN 0.245 nan 8.250 nan 0.000 0.450 283 R N -0.422 120.158 120.500 0.134 0.000 2.236 283 R HA -0.015 4.370 4.340 0.074 0.000 0.208 283 R C -0.451 175.707 176.300 -0.237 0.000 1.036 283 R CA 0.680 56.743 56.100 -0.062 0.000 1.001 283 R CB 0.067 30.293 30.300 -0.124 0.000 0.896 283 R HN 0.057 nan 8.270 nan 0.000 0.464 284 W N -0.406 120.911 121.300 0.027 0.000 2.606 284 W HA 0.446 5.151 4.660 0.076 0.000 0.332 284 W C -0.368 176.186 176.519 0.057 0.000 1.052 284 W CA -0.869 56.484 57.345 0.013 0.000 1.223 284 W CB 0.738 30.191 29.460 -0.013 0.000 1.383 284 W HN -0.234 nan 8.180 nan 0.000 0.524 285 I N 3.839 124.575 120.570 0.278 0.000 2.471 285 I HA 0.019 4.234 4.170 0.074 0.000 0.294 285 I C -0.194 176.082 176.117 0.266 0.000 1.123 285 I CA -0.013 61.435 61.300 0.246 0.000 1.336 285 I CB -0.278 37.858 38.000 0.226 0.000 1.430 285 I HN -0.010 nan 8.210 nan 0.000 0.533 286 V N 7.078 127.122 119.914 0.216 0.000 2.333 286 V HA 0.687 4.851 4.120 0.074 0.000 0.274 286 V C 0.346 176.531 176.094 0.151 0.000 1.028 286 V CA -0.289 62.112 62.300 0.168 0.000 0.851 286 V CB 0.843 32.740 31.823 0.124 0.000 1.000 286 V HN 0.803 nan 8.190 nan 0.000 0.456 287 A N 3.501 126.426 122.820 0.176 0.000 2.488 287 A HA 0.699 5.064 4.320 0.074 0.000 0.298 287 A C 0.181 177.874 177.584 0.182 0.000 1.044 287 A CA -0.053 52.105 52.037 0.201 0.000 0.693 287 A CB 1.952 21.112 19.000 0.266 0.000 1.272 287 A HN 0.885 nan 8.150 nan 0.000 0.402 288 S N 0.079 115.844 115.700 0.109 0.000 2.593 288 S HA 0.355 4.870 4.470 0.074 0.000 0.236 288 S C -0.343 174.335 174.600 0.130 0.000 0.991 288 S CA 0.271 58.460 58.200 -0.019 0.000 0.963 288 S CB -0.205 62.961 63.200 -0.058 0.000 0.865 288 S HN 0.731 nan 8.310 nan 0.000 0.488 289 D N 1.578 122.154 120.400 0.293 0.000 2.593 289 D HA 0.447 5.131 4.640 0.074 0.000 0.251 289 D C -1.889 174.562 176.300 0.251 0.000 1.140 289 D CA -2.158 51.994 54.000 0.254 0.000 0.855 289 D CB 2.171 43.045 40.800 0.123 0.000 1.267 289 D HN -0.143 nan 8.370 nan 0.000 0.532 290 P HA -0.098 nan 4.420 nan 0.000 0.216 290 P C 0.587 177.818 177.300 -0.116 0.000 1.153 290 P CA 0.844 63.843 63.100 -0.169 0.000 0.848 290 P CB 0.454 32.054 31.700 -0.167 0.000 0.787 291 D N -0.032 120.343 120.400 -0.041 0.000 2.097 291 D HA -0.171 4.514 4.640 0.074 0.000 0.195 291 D C 2.038 178.329 176.300 -0.015 0.000 0.989 291 D CA 1.024 55.003 54.000 -0.034 0.000 0.827 291 D CB -0.433 40.357 40.800 -0.017 0.000 0.966 291 D HN 0.326 nan 8.370 nan 0.000 0.456 292 E N 0.922 121.132 120.200 0.017 0.000 2.051 292 E HA -0.181 4.214 4.350 0.074 0.000 0.192 292 E C 2.015 178.638 176.600 0.038 0.000 0.991 292 E CA 1.094 57.514 56.400 0.033 0.000 0.799 292 E CB 0.009 29.744 29.700 0.059 0.000 0.748 292 E HN 0.107 nan 8.360 nan 0.000 0.449 293 A N 0.936 123.783 122.820 0.046 0.000 1.873 293 A HA -0.180 4.185 4.320 0.074 0.000 0.218 293 A C 2.498 180.091 177.584 0.015 0.000 1.193 293 A CA 1.921 53.988 52.037 0.049 0.000 0.629 293 A CB -0.952 18.053 19.000 0.008 0.000 0.826 293 A HN 0.242 nan 8.150 nan 0.000 0.447 294 V N 0.077 119.962 119.914 -0.049 0.000 2.407 294 V HA -0.268 3.896 4.120 0.074 0.000 0.248 294 V C 2.523 178.609 176.094 -0.014 0.000 1.055 294 V CA 2.382 64.658 62.300 -0.040 0.000 1.049 294 V CB -0.765 31.002 31.823 -0.092 0.000 0.662 294 V HN 0.829 nan 8.190 nan 0.000 0.455 295 E N 0.348 120.536 120.200 -0.020 0.000 2.077 295 E HA -0.231 4.164 4.350 0.074 0.000 0.193 295 E C 2.243 178.816 176.600 -0.044 0.000 0.989 295 E CA 1.331 57.712 56.400 -0.032 0.000 0.800 295 E CB -0.060 29.626 29.700 -0.023 0.000 0.746 295 E HN 0.546 nan 8.360 nan 0.000 0.452 296 K N 0.072 120.469 120.400 -0.004 0.000 2.057 296 K HA -0.093 4.271 4.320 0.074 0.000 0.206 296 K C 2.206 178.826 176.600 0.033 0.000 1.050 296 K CA 1.378 57.668 56.287 0.005 0.000 0.935 296 K CB -0.072 32.472 32.500 0.074 0.000 0.715 296 K HN 0.095 nan 8.250 nan 0.000 0.439 297 V N 1.067 121.046 119.914 0.108 0.000 2.407 297 V HA -0.165 4.000 4.120 0.074 0.000 0.248 297 V C 2.408 178.557 176.094 0.092 0.000 1.055 297 V CA 2.118 64.536 62.300 0.196 0.000 1.049 297 V CB -0.987 31.003 31.823 0.279 0.000 0.662 297 V HN 0.475 nan 8.190 nan 0.000 0.455 298 G N -1.172 107.618 108.800 -0.017 0.000 2.470 298 G HA2 -0.272 3.733 3.960 0.074 0.000 0.220 298 G HA3 -0.272 3.733 3.960 0.074 0.000 0.220 298 G C 1.463 176.197 174.900 -0.276 0.000 1.121 298 G CA 0.670 45.711 45.100 -0.097 0.000 0.766 298 G HN 0.538 nan 8.290 nan 0.000 0.553 299 Q N -0.799 118.715 119.800 -0.477 0.000 2.096 299 Q HA -0.173 4.211 4.340 0.074 0.000 0.204 299 Q C 2.196 177.316 176.000 -1.465 0.000 0.982 299 Q CA 1.570 56.746 55.803 -1.045 0.000 0.850 299 Q CB -0.255 27.660 28.738 -1.372 0.000 0.901 299 Q HN 0.695 nan 8.270 nan 0.000 0.422 300 Y N -0.806 118.987 120.300 -0.846 0.000 2.242 300 Y HA -0.181 4.413 4.550 0.073 0.000 0.291 300 Y C 2.250 178.008 175.900 -0.236 0.000 1.137 300 Y CA 0.691 58.487 58.100 -0.505 0.000 1.181 300 Y CB -0.299 37.971 38.460 -0.317 0.000 0.989 300 Y HN -0.078 nan 8.280 nan 0.000 0.527 301 V N -0.601 119.273 119.914 -0.067 0.000 2.287 301 V HA -0.327 3.838 4.120 0.074 0.000 0.248 301 V C 2.188 178.254 176.094 -0.047 0.000 1.053 301 V CA 2.449 64.733 62.300 -0.026 0.000 1.027 301 V CB -1.108 30.704 31.823 -0.018 0.000 0.646 301 V HN 0.442 nan 8.190 nan 0.000 0.447 302 T N -1.109 113.344 114.554 -0.167 0.000 2.720 302 T HA -0.219 4.175 4.350 0.074 0.000 0.268 302 T C 1.419 176.165 174.700 0.075 0.000 1.037 302 T CA 1.649 63.684 62.100 -0.108 0.000 1.144 302 T CB -0.373 68.372 68.868 -0.206 0.000 0.864 302 T HN 0.583 nan 8.240 nan 0.000 0.444 303 W N 0.915 122.213 121.300 -0.002 0.000 2.825 303 W HA 0.376 5.082 4.660 0.076 0.000 0.243 303 W C 1.870 178.420 176.519 0.052 0.000 1.293 303 W CA 0.454 57.812 57.345 0.022 0.000 1.403 303 W CB -1.296 28.175 29.460 0.018 0.000 1.134 303 W HN 0.537 nan 8.180 nan 0.000 0.666 304 G N -0.901 108.033 108.800 0.224 0.000 2.205 304 G HA2 -0.214 3.790 3.960 0.074 0.000 0.180 304 G HA3 -0.214 3.790 3.960 0.074 0.000 0.180 304 G C -0.105 174.882 174.900 0.146 0.000 1.004 304 G CA -0.588 44.605 45.100 0.154 0.000 0.670 304 G HN 0.060 nan 8.290 nan 0.000 0.496 305 L N 1.945 123.272 121.223 0.174 0.000 2.349 305 L HA 0.440 4.824 4.340 0.074 0.000 0.275 305 L C 1.561 178.492 176.870 0.101 0.000 1.115 305 L CA 0.236 55.167 54.840 0.153 0.000 0.820 305 L CB 0.904 43.060 42.059 0.162 0.000 1.135 305 L HN 0.428 nan 8.230 nan 0.000 0.445 306 N N 0.904 119.665 118.700 0.101 0.000 2.211 306 N HA -0.042 4.742 4.740 0.074 0.000 0.216 306 N C 0.039 175.606 175.510 0.096 0.000 1.240 306 N CA -0.180 52.918 53.050 0.079 0.000 0.895 306 N CB 0.522 39.045 38.487 0.061 0.000 1.102 306 N HN 0.707 nan 8.380 nan 0.000 0.498 307 H N 1.002 120.080 119.070 0.013 0.000 2.718 307 H HA 0.427 5.028 4.556 0.075 0.000 0.295 307 H C -0.923 174.363 175.328 -0.070 0.000 1.051 307 H CA -0.592 55.456 56.048 0.001 0.000 1.260 307 H CB 0.801 30.574 29.762 0.019 0.000 1.403 307 H HN -0.002 nan 8.280 nan 0.000 0.488 308 L N 6.530 127.834 121.223 0.135 0.000 2.264 308 L HA 0.295 4.679 4.340 0.074 0.000 0.287 308 L C -0.610 176.044 176.870 -0.359 0.000 1.039 308 L CA -0.860 53.849 54.840 -0.220 0.000 0.829 308 L CB 1.272 43.185 42.059 -0.244 0.000 1.211 308 L HN 0.392 nan 8.230 nan 0.000 0.427 309 V N 3.843 123.514 119.914 -0.406 0.000 2.333 309 V HA 0.295 4.460 4.120 0.074 0.000 0.274 309 V C -0.053 175.819 176.094 -0.371 0.000 1.028 309 V CA -0.368 61.776 62.300 -0.260 0.000 0.851 309 V CB 0.743 32.453 31.823 -0.189 0.000 1.000 309 V HN 0.344 nan 8.190 nan 0.000 0.456 310 F N 3.608 123.585 119.950 0.044 0.000 2.438 310 F HA 0.339 4.912 4.527 0.076 0.000 0.356 310 F C 0.691 176.469 175.800 -0.037 0.000 1.099 310 F CA -0.134 57.913 58.000 0.077 0.000 1.185 310 F CB 0.340 39.520 39.000 0.301 0.000 1.115 310 F HN 0.514 nan 8.300 nan 0.000 0.526 311 H N 2.867 121.880 119.070 -0.094 0.000 2.638 311 H HA 0.685 5.286 4.556 0.074 0.000 0.303 311 H C -0.991 174.231 175.328 -0.177 0.000 1.034 311 H CA -0.962 54.940 56.048 -0.243 0.000 1.225 311 H CB 0.659 30.220 29.762 -0.335 0.000 1.394 311 H HN 0.803 nan 8.280 nan 0.000 0.477 312 A N 5.963 128.612 122.820 -0.285 0.000 2.290 312 A HA 0.312 4.676 4.320 0.074 0.000 0.310 312 A C -1.950 175.523 177.584 -0.184 0.000 1.202 312 A CA -1.592 50.163 52.037 -0.470 0.000 0.837 312 A CB 0.805 19.080 19.000 -1.208 0.000 1.139 312 A HN 0.693 nan 8.150 nan 0.000 0.509 313 P HA 0.055 nan 4.420 nan 0.000 0.230 313 P C 0.949 178.352 177.300 0.172 0.000 1.168 313 P CA 0.801 63.772 63.100 -0.215 0.000 0.793 313 P CB 0.027 31.210 31.700 -0.862 0.000 0.851 314 G N -0.437 108.404 108.800 0.069 0.000 2.544 314 G HA2 -0.092 3.913 3.960 0.074 0.000 0.242 314 G HA3 -0.092 3.913 3.960 0.074 0.000 0.242 314 G C 0.535 175.576 174.900 0.235 0.000 1.247 314 G CA 0.034 45.210 45.100 0.127 0.000 0.840 314 G HN 0.157 nan 8.290 nan 0.000 0.578 315 H N 0.034 119.168 119.070 0.106 0.000 2.421 315 H HA -0.089 4.512 4.556 0.074 0.000 0.298 315 H C 0.764 176.252 175.328 0.267 0.000 1.087 315 H CA 1.467 57.627 56.048 0.187 0.000 1.330 315 H CB 0.363 30.142 29.762 0.029 0.000 1.388 315 H HN 0.399 nan 8.280 nan 0.000 0.526 316 D N 0.352 120.893 120.400 0.236 0.000 2.508 316 D HA -0.025 4.659 4.640 0.074 0.000 0.224 316 D C 0.620 176.999 176.300 0.132 0.000 1.171 316 D CA -0.014 54.079 54.000 0.155 0.000 1.006 316 D CB 0.222 41.103 40.800 0.135 0.000 1.073 316 D HN 0.402 nan 8.370 nan 0.000 0.513 317 Q N 1.866 121.706 119.800 0.067 0.000 2.172 317 Q HA -0.056 4.329 4.340 0.074 0.000 0.200 317 Q C 1.761 177.803 176.000 0.070 0.000 0.964 317 Q CA 0.742 56.611 55.803 0.110 0.000 0.855 317 Q CB 0.160 28.875 28.738 -0.039 0.000 0.918 317 Q HN 0.506 nan 8.270 nan 0.000 0.444 318 R N 0.355 120.834 120.500 -0.035 0.000 2.081 318 R HA -0.114 4.271 4.340 0.074 0.000 0.235 318 R C 2.377 178.626 176.300 -0.085 0.000 1.131 318 R CA 1.326 57.366 56.100 -0.100 0.000 0.960 318 R CB -0.251 30.010 30.300 -0.065 0.000 0.856 318 R HN 0.128 nan 8.270 nan 0.000 0.436 319 R N 0.401 120.908 120.500 0.012 0.000 2.094 319 R HA -0.222 4.162 4.340 0.074 0.000 0.239 319 R C 2.105 178.449 176.300 0.074 0.000 1.137 319 R CA 2.026 58.151 56.100 0.042 0.000 0.943 319 R CB -0.509 29.837 30.300 0.076 0.000 0.850 319 R HN 0.195 nan 8.270 nan 0.000 0.433 320 F N 1.235 121.196 119.950 0.018 0.000 2.065 320 F HA -0.216 4.356 4.527 0.075 0.000 0.298 320 F C 1.785 177.610 175.800 0.042 0.000 1.112 320 F CA 1.724 59.770 58.000 0.077 0.000 1.212 320 F CB -0.530 38.545 39.000 0.126 0.000 0.975 320 F HN 0.044 nan 8.300 nan 0.000 0.476 321 L N 0.021 120.997 121.223 -0.411 0.000 2.042 321 L HA -0.246 4.138 4.340 0.074 0.000 0.210 321 L C 2.435 178.966 176.870 -0.565 0.000 1.076 321 L CA 1.951 56.391 54.840 -0.666 0.000 0.749 321 L CB -0.781 40.814 42.059 -0.774 0.000 0.893 321 L HN 0.206 nan 8.230 nan 0.000 0.432 322 E N -0.055 119.894 120.200 -0.420 0.000 2.077 322 E HA -0.197 4.197 4.350 0.074 0.000 0.193 322 E C 2.316 178.888 176.600 -0.046 0.000 0.989 322 E CA 1.038 57.361 56.400 -0.128 0.000 0.800 322 E CB -0.091 29.587 29.700 -0.036 0.000 0.746 322 E HN 0.391 nan 8.360 nan 0.000 0.452 323 L N -0.143 121.055 121.223 -0.042 0.000 2.027 323 L HA -0.147 4.237 4.340 0.074 0.000 0.206 323 L C 2.342 179.184 176.870 -0.046 0.000 1.074 323 L CA 0.998 55.875 54.840 0.062 0.000 0.745 323 L CB -0.406 41.797 42.059 0.241 0.000 0.898 323 L HN 0.171 nan 8.230 nan 0.000 0.433 324 F N 0.870 120.591 119.950 -0.381 0.000 2.091 324 F HA -0.348 4.224 4.527 0.074 0.000 0.299 324 F C 2.798 178.422 175.800 -0.292 0.000 1.103 324 F CA 2.198 59.904 58.000 -0.490 0.000 1.228 324 F CB -0.226 38.257 39.000 -0.863 0.000 0.984 324 F HN 0.068 nan 8.300 nan 0.000 0.477 325 Q N 0.024 119.812 119.800 -0.021 0.000 2.050 325 Q HA -0.215 4.170 4.340 0.074 0.000 0.202 325 Q C 2.326 178.258 176.000 -0.113 0.000 0.980 325 Q CA 2.552 58.351 55.803 -0.006 0.000 0.840 325 Q CB -0.241 28.597 28.738 0.167 0.000 0.898 325 Q HN 0.568 nan 8.270 nan 0.000 0.424 326 S N -0.452 115.199 115.700 -0.082 0.000 2.377 326 S HA -0.073 4.442 4.470 0.074 0.000 0.223 326 S C 1.142 175.669 174.600 -0.121 0.000 1.030 326 S CA 1.128 59.283 58.200 -0.075 0.000 0.970 326 S CB -0.060 63.126 63.200 -0.022 0.000 0.830 326 S HN 0.365 nan 8.310 nan 0.000 0.473 327 D N 1.258 121.563 120.400 -0.158 0.000 2.369 327 D HA 0.283 4.968 4.640 0.074 0.000 0.231 327 D C 2.001 178.086 176.300 -0.359 0.000 0.967 327 D CA 0.652 54.535 54.000 -0.196 0.000 0.905 327 D CB -0.192 40.536 40.800 -0.120 0.000 1.044 327 D HN 0.340 nan 8.370 nan 0.000 0.487 328 L N 0.471 121.367 121.223 -0.543 0.000 2.189 328 L HA 0.226 4.610 4.340 0.074 0.000 0.199 328 L C 2.451 178.880 176.870 -0.735 0.000 1.074 328 L CA 0.682 55.105 54.840 -0.695 0.000 0.783 328 L CB -0.480 41.072 42.059 -0.844 0.000 0.955 328 L HN -0.073 nan 8.230 nan 0.000 0.460 329 A N 1.044 123.255 122.820 -1.015 0.000 1.892 329 A HA -0.135 4.229 4.320 0.074 0.000 0.218 329 A C -0.108 177.269 177.584 -0.346 0.000 1.188 329 A CA 1.917 53.498 52.037 -0.760 0.000 0.631 329 A CB -1.904 16.717 19.000 -0.631 0.000 0.822 329 A HN 0.273 nan 8.150 nan 0.000 0.447 330 P HA -0.146 nan 4.420 nan 0.000 0.216 330 P C 1.350 178.563 177.300 -0.145 0.000 1.150 330 P CA 1.357 64.358 63.100 -0.164 0.000 0.837 330 P CB -0.132 31.486 31.700 -0.137 0.000 0.786 331 R N -0.853 119.540 120.500 -0.179 0.000 2.073 331 R HA 0.047 4.431 4.340 0.074 0.000 0.229 331 R C 2.415 178.648 176.300 -0.111 0.000 1.120 331 R CA 0.906 56.924 56.100 -0.136 0.000 0.967 331 R CB -1.044 29.165 30.300 -0.151 0.000 0.862 331 R HN 0.208 nan 8.270 nan 0.000 0.436 332 L N 0.561 121.699 121.223 -0.142 0.000 2.046 332 L HA -0.143 4.241 4.340 0.074 0.000 0.208 332 L C 2.504 179.364 176.870 -0.018 0.000 1.077 332 L CA 1.182 55.985 54.840 -0.062 0.000 0.747 332 L CB -0.314 41.709 42.059 -0.060 0.000 0.896 332 L HN 0.106 nan 8.230 nan 0.000 0.432 333 R N 0.078 120.554 120.500 -0.040 0.000 2.152 333 R HA -0.006 4.379 4.340 0.074 0.000 0.232 333 R C 0.353 176.643 176.300 -0.018 0.000 1.117 333 R CA 0.380 56.471 56.100 -0.014 0.000 0.981 333 R CB -0.340 29.946 30.300 -0.024 0.000 0.870 333 R HN 0.290 nan 8.270 nan 0.000 0.451 334 R N 0.000 120.480 120.500 -0.033 0.000 2.786 334 R HA 0.000 4.385 4.340 0.074 0.000 0.208 334 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 334 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535