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 2pxx_1_A DATA FIRST_RESID 17 DATA SEQUENCE GSGYREVEYW DQRYQGAADS APYDWFGDFS SFRALLEPEL RPEDRILVLG DATA SEQUENCE CGNSALSYEL FLGGFPNVTS VDYSSVVVAA MQACYAHVPQ LRWETMDVRK DATA SEQUENCE LDFPSASFDV VLEKGTLDAL LAGERDPWTV SSEGVHTVDQ VLSEVSRVLV DATA SEQUENCE PGGRFISMTS AAPHFRTRHY AQAYYGWSLR HATYGSGFHF HLYLMHKGGK DATA SEQUENCE LSVAQLALGA QIL 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.918 3.960 -0.070 0.000 0.244 17 G C 0.000 174.810 174.900 -0.150 0.000 0.946 17 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 18 S N -0.820 114.819 115.700 -0.102 0.000 2.507 18 S HA 0.090 4.518 4.470 -0.070 0.000 0.235 18 S C 2.288 176.835 174.600 -0.087 0.000 0.988 18 S CA 1.797 59.968 58.200 -0.048 0.000 0.944 18 S CB -0.249 62.938 63.200 -0.021 0.000 0.762 18 S HN 1.644 nan 8.310 nan 0.000 0.526 19 G N 0.148 108.805 108.800 -0.239 0.000 2.470 19 G HA2 -0.137 3.781 3.960 -0.070 0.000 0.220 19 G HA3 -0.137 3.781 3.960 -0.070 0.000 0.220 19 G C 0.913 175.614 174.900 -0.332 0.000 1.121 19 G CA 0.490 45.412 45.100 -0.297 0.000 0.766 19 G HN 0.602 nan 8.290 nan 0.000 0.553 20 Y N 0.596 120.726 120.300 -0.282 0.000 2.574 20 Y HA 0.082 4.591 4.550 -0.068 0.000 0.294 20 Y C 2.748 178.827 175.900 0.299 0.000 1.142 20 Y CA 0.178 58.184 58.100 -0.157 0.000 1.314 20 Y CB -0.059 38.379 38.460 -0.037 0.000 0.991 20 Y HN 0.147 nan 8.280 nan 0.000 0.555 21 R N 0.135 120.827 120.500 0.320 0.000 2.193 21 R HA -0.024 4.274 4.340 -0.070 0.000 0.213 21 R C -0.038 176.531 176.300 0.449 0.000 1.055 21 R CA 0.570 56.870 56.100 0.334 0.000 0.995 21 R CB 0.052 30.465 30.300 0.188 0.000 0.893 21 R HN 0.202 nan 8.270 nan 0.000 0.459 22 E N 0.879 121.307 120.200 0.380 0.000 2.197 22 E HA 0.012 4.320 4.350 -0.070 0.000 0.281 22 E C 0.670 177.480 176.600 0.350 0.000 0.995 22 E CA -0.186 56.391 56.400 0.294 0.000 0.808 22 E CB 2.249 32.034 29.700 0.141 0.000 1.093 22 E HN -0.201 nan 8.360 nan 0.000 0.394 23 V N 3.369 123.308 119.914 0.040 0.000 2.469 23 V HA -0.300 3.778 4.120 -0.070 0.000 0.251 23 V C 1.416 177.514 176.094 0.007 0.000 1.064 23 V CA 2.128 64.266 62.300 -0.270 0.000 1.066 23 V CB -0.066 31.256 31.823 -0.835 0.000 0.667 23 V HN 0.570 nan 8.190 nan 0.000 0.461 24 E N -0.731 119.478 120.200 0.015 0.000 2.110 24 E HA -0.244 4.064 4.350 -0.070 0.000 0.193 24 E C 1.886 178.476 176.600 -0.018 0.000 0.988 24 E CA 1.847 58.248 56.400 0.001 0.000 0.804 24 E CB -0.489 29.212 29.700 0.002 0.000 0.745 24 E HN 0.897 nan 8.360 nan 0.000 0.458 25 Y N -0.729 119.507 120.300 -0.106 0.000 2.145 25 Y HA -0.235 4.273 4.550 -0.071 0.000 0.286 25 Y C 1.538 177.253 175.900 -0.308 0.000 1.145 25 Y CA 1.601 59.543 58.100 -0.262 0.000 1.148 25 Y CB -0.424 37.780 38.460 -0.428 0.000 0.981 25 Y HN 0.064 nan 8.280 nan 0.000 0.507 26 W N 0.817 122.034 121.300 -0.138 0.000 2.381 26 W HA -0.118 4.502 4.660 -0.067 0.000 0.301 26 W C 2.212 178.599 176.519 -0.221 0.000 1.205 26 W CA 1.101 58.291 57.345 -0.258 0.000 1.285 26 W CB -0.479 29.084 29.460 0.171 0.000 1.133 26 W HN 0.017 nan 8.180 nan 0.000 0.521 27 D N -0.187 120.288 120.400 0.125 0.000 2.149 27 D HA -0.233 4.365 4.640 -0.070 0.000 0.198 27 D C 1.966 178.257 176.300 -0.014 0.000 0.990 27 D CA 1.494 55.552 54.000 0.097 0.000 0.839 27 D CB -0.576 40.253 40.800 0.048 0.000 0.948 27 D HN 0.296 nan 8.370 nan 0.000 0.460 28 Q N 0.491 120.205 119.800 -0.142 0.000 2.046 28 Q HA -0.162 4.136 4.340 -0.070 0.000 0.200 28 Q C 2.266 178.119 176.000 -0.245 0.000 0.975 28 Q CA 1.077 56.770 55.803 -0.183 0.000 0.836 28 Q CB 0.064 28.666 28.738 -0.227 0.000 0.896 28 Q HN 0.108 nan 8.270 nan 0.000 0.428 29 R N -0.837 119.377 120.500 -0.477 0.000 2.105 29 R HA -0.178 4.120 4.340 -0.070 0.000 0.239 29 R C 1.034 177.212 176.300 -0.203 0.000 1.135 29 R CA 1.574 57.380 56.100 -0.490 0.000 0.967 29 R CB -0.095 29.690 30.300 -0.857 0.000 0.861 29 R HN 0.342 nan 8.270 nan 0.000 0.442 30 Y N 1.024 121.321 120.300 -0.004 0.000 2.461 30 Y HA 0.185 4.693 4.550 -0.070 0.000 0.277 30 Y C 0.240 176.144 175.900 0.006 0.000 1.182 30 Y CA -0.374 57.752 58.100 0.044 0.000 1.276 30 Y CB -0.023 38.499 38.460 0.103 0.000 1.087 30 Y HN -0.047 nan 8.280 nan 0.000 0.519 31 Q N 0.491 120.352 119.800 0.101 0.000 2.286 31 Q HA 0.173 4.472 4.340 -0.070 0.000 0.290 31 Q C 1.404 177.429 176.000 0.042 0.000 1.049 31 Q CA 1.112 56.944 55.803 0.048 0.000 0.923 31 Q CB 0.508 29.249 28.738 0.005 0.000 1.183 31 Q HN 0.687 nan 8.270 nan 0.000 0.383 32 G N 1.995 110.809 108.800 0.025 0.000 2.162 32 G HA2 -0.367 3.551 3.960 -0.070 0.000 0.260 32 G HA3 -0.367 3.551 3.960 -0.070 0.000 0.260 32 G C 0.879 175.788 174.900 0.014 0.000 0.976 32 G CA 0.623 45.728 45.100 0.009 0.000 0.655 32 G HN 0.749 nan 8.290 nan 0.000 0.533 33 A N -0.081 122.762 122.820 0.039 0.000 2.067 33 A HA 0.440 4.718 4.320 -0.070 0.000 0.219 33 A C 2.718 180.278 177.584 -0.039 0.000 1.158 33 A CA 2.130 54.192 52.037 0.042 0.000 0.661 33 A CB -0.560 18.485 19.000 0.074 0.000 0.801 33 A HN 1.792 nan 8.150 nan 0.000 0.452 34 A N -0.086 122.688 122.820 -0.077 0.000 1.969 34 A HA -0.126 4.153 4.320 -0.070 0.000 0.218 34 A C 1.599 179.109 177.584 -0.123 0.000 1.169 34 A CA 1.699 53.654 52.037 -0.136 0.000 0.635 34 A CB -0.249 18.668 19.000 -0.138 0.000 0.810 34 A HN 0.469 nan 8.150 nan 0.000 0.445 35 D N -0.400 119.955 120.400 -0.075 0.000 2.355 35 D HA 0.051 4.649 4.640 -0.070 0.000 0.206 35 D C 1.179 177.457 176.300 -0.037 0.000 1.010 35 D CA 0.858 54.821 54.000 -0.062 0.000 0.875 35 D CB -0.085 40.687 40.800 -0.046 0.000 0.966 35 D HN 0.512 nan 8.370 nan 0.000 0.512 36 S N 0.425 116.117 115.700 -0.013 0.000 2.632 36 S HA 0.545 4.973 4.470 -0.070 0.000 0.267 36 S C 0.431 175.050 174.600 0.030 0.000 1.276 36 S CA -0.833 57.377 58.200 0.017 0.000 0.998 36 S CB 1.750 64.975 63.200 0.042 0.000 0.953 36 S HN 0.131 nan 8.310 nan 0.000 0.547 37 A N 1.878 124.732 122.820 0.056 0.000 2.483 37 A HA 0.503 4.782 4.320 -0.070 0.000 0.238 37 A C -2.162 175.501 177.584 0.131 0.000 1.070 37 A CA -1.113 50.973 52.037 0.082 0.000 0.770 37 A CB -1.217 17.839 19.000 0.093 0.000 1.008 37 A HN 0.733 nan 8.150 nan 0.000 0.497 38 P HA 0.159 nan 4.420 nan 0.000 0.267 38 P C -1.035 176.413 177.300 0.247 0.000 1.201 38 P CA 0.627 63.846 63.100 0.198 0.000 0.775 38 P CB 0.145 31.968 31.700 0.205 0.000 0.854 39 Y N 0.821 121.213 120.300 0.152 0.000 2.421 39 Y HA 0.414 4.923 4.550 -0.067 0.000 0.339 39 Y C -1.161 174.836 175.900 0.162 0.000 0.996 39 Y CA -0.779 57.397 58.100 0.126 0.000 1.046 39 Y CB 1.817 40.354 38.460 0.128 0.000 1.226 39 Y HN 0.310 nan 8.280 nan 0.000 0.445 40 D N 4.832 124.809 120.400 -0.704 0.000 2.593 40 D HA 0.257 4.855 4.640 -0.070 0.000 0.251 40 D C -1.583 174.379 176.300 -0.564 0.000 1.140 40 D CA -0.040 53.760 54.000 -0.333 0.000 0.855 40 D CB 1.000 41.748 40.800 -0.086 0.000 1.267 40 D HN 0.380 nan 8.370 nan 0.000 0.532 41 W N 3.331 124.421 121.300 -0.349 0.000 2.238 41 W HA 0.276 4.892 4.660 -0.073 0.000 0.321 41 W C 0.251 176.496 176.519 -0.457 0.000 1.293 41 W CA -0.423 56.608 57.345 -0.523 0.000 1.204 41 W CB 0.081 29.137 29.460 -0.673 0.000 1.167 41 W HN 0.410 nan 8.180 nan 0.000 0.553 42 F N 1.153 121.029 119.950 -0.124 0.000 3.074 42 F HA -0.051 4.433 4.527 -0.072 0.000 0.287 42 F C 0.910 176.595 175.800 -0.191 0.000 0.932 42 F CA 0.899 58.419 58.000 -0.801 0.000 0.995 42 F CB -1.879 36.698 39.000 -0.705 0.000 0.966 42 F HN 0.863 nan 8.300 nan 0.000 0.721 43 G N 0.093 109.049 108.800 0.261 0.000 2.719 43 G HA2 0.164 4.082 3.960 -0.070 0.000 0.686 43 G HA3 0.164 4.082 3.960 -0.070 0.000 0.686 43 G C -0.382 174.745 174.900 0.379 0.000 1.201 43 G CA -0.627 44.755 45.100 0.470 0.000 0.768 43 G HN 0.925 nan 8.290 nan 0.000 0.629 44 D N 0.534 121.060 120.400 0.209 0.000 2.423 44 D HA 0.396 4.995 4.640 -0.070 0.000 0.255 44 D C 1.423 177.626 176.300 -0.162 0.000 1.174 44 D CA -0.599 53.472 54.000 0.118 0.000 1.008 44 D CB 0.867 41.702 40.800 0.058 0.000 1.101 44 D HN 0.299 nan 8.370 nan 0.000 0.516 45 F N 1.237 120.939 119.950 -0.413 0.000 2.147 45 F HA -0.287 4.195 4.527 -0.075 0.000 0.301 45 F C 2.657 178.007 175.800 -0.750 0.000 1.084 45 F CA 2.326 59.839 58.000 -0.812 0.000 1.268 45 F CB -0.625 38.175 39.000 -0.334 0.000 1.009 45 F HN 0.468 nan 8.300 nan 0.000 0.486 46 S N -0.744 114.735 115.700 -0.368 0.000 2.400 46 S HA -0.226 4.202 4.470 -0.070 0.000 0.232 46 S C 2.163 176.563 174.600 -0.334 0.000 1.025 46 S CA 1.373 59.378 58.200 -0.325 0.000 0.993 46 S CB -1.289 61.837 63.200 -0.123 0.000 0.808 46 S HN 0.549 nan 8.310 nan 0.000 0.478 47 S N 1.204 116.736 115.700 -0.280 0.000 2.489 47 S HA 0.125 4.554 4.470 -0.070 0.000 0.228 47 S C 1.183 175.774 174.600 -0.016 0.000 0.995 47 S CA 0.266 58.457 58.200 -0.016 0.000 0.934 47 S CB -0.771 62.598 63.200 0.282 0.000 0.771 47 S HN 0.890 nan 8.310 nan 0.000 0.522 48 F N 0.047 119.837 119.950 -0.267 0.000 2.838 48 F HA 0.438 4.913 4.527 -0.086 0.000 0.329 48 F C 1.666 177.199 175.800 -0.446 0.000 1.116 48 F CA -0.361 57.362 58.000 -0.461 0.000 1.155 48 F CB -0.195 38.247 39.000 -0.930 0.000 1.106 48 F HN 0.174 nan 8.300 nan 0.000 0.538 49 R N 0.623 120.664 120.500 -0.765 0.000 2.152 49 R HA 0.171 4.469 4.340 -0.070 0.000 0.232 49 R C 2.046 178.119 176.300 -0.379 0.000 1.117 49 R CA 0.984 56.578 56.100 -0.843 0.000 0.981 49 R CB -1.946 27.453 30.300 -1.502 0.000 0.870 49 R HN 0.472 nan 8.270 nan 0.000 0.451 50 A N 1.359 124.019 122.820 -0.266 0.000 1.933 50 A HA 0.122 4.400 4.320 -0.070 0.000 0.218 50 A C 2.475 179.994 177.584 -0.108 0.000 1.175 50 A CA 1.651 53.602 52.037 -0.144 0.000 0.628 50 A CB -0.442 18.500 19.000 -0.097 0.000 0.814 50 A HN 0.482 nan 8.150 nan 0.000 0.444 51 L N -1.505 119.655 121.223 -0.105 0.000 2.131 51 L HA -0.050 4.249 4.340 -0.070 0.000 0.206 51 L C 2.479 179.289 176.870 -0.102 0.000 1.087 51 L CA 0.736 55.519 54.840 -0.095 0.000 0.767 51 L CB -0.355 41.646 42.059 -0.098 0.000 0.917 51 L HN 0.439 nan 8.230 nan 0.000 0.441 52 L N -0.268 120.901 121.223 -0.091 0.000 2.102 52 L HA -0.075 4.223 4.340 -0.070 0.000 0.202 52 L C 2.373 179.182 176.870 -0.101 0.000 1.076 52 L CA 1.656 56.450 54.840 -0.076 0.000 0.761 52 L CB -0.464 41.627 42.059 0.053 0.000 0.921 52 L HN 0.146 nan 8.230 nan 0.000 0.444 53 E N -0.096 120.052 120.200 -0.087 0.000 2.110 53 E HA -0.177 4.131 4.350 -0.070 0.000 0.193 53 E C -0.693 175.901 176.600 -0.010 0.000 0.988 53 E CA 1.368 57.748 56.400 -0.032 0.000 0.804 53 E CB -0.964 28.791 29.700 0.091 0.000 0.745 53 E HN 0.504 nan 8.360 nan 0.000 0.458 54 P HA -0.108 nan 4.420 nan 0.000 0.231 54 P C 0.501 177.770 177.300 -0.051 0.000 1.158 54 P CA 0.987 64.071 63.100 -0.026 0.000 0.763 54 P CB 0.135 31.811 31.700 -0.040 0.000 0.805 55 E N -1.048 119.100 120.200 -0.087 0.000 2.474 55 E HA 0.172 4.480 4.350 -0.070 0.000 0.195 55 E C 0.595 177.120 176.600 -0.125 0.000 1.039 55 E CA 0.149 56.477 56.400 -0.120 0.000 0.881 55 E CB 0.336 29.946 29.700 -0.150 0.000 0.970 55 E HN 0.351 nan 8.360 nan 0.000 0.486 56 L N 0.717 121.872 121.223 -0.112 0.000 2.330 56 L HA 0.505 4.803 4.340 -0.070 0.000 0.271 56 L C 0.204 177.130 176.870 0.094 0.000 1.013 56 L CA -0.864 53.898 54.840 -0.129 0.000 0.816 56 L CB 1.666 43.409 42.059 -0.526 0.000 1.287 56 L HN -0.286 nan 8.230 nan 0.000 0.435 57 R N 1.174 121.768 120.500 0.156 0.000 2.740 57 R HA 0.354 4.652 4.340 -0.070 0.000 0.282 57 R C -1.956 174.542 176.300 0.329 0.000 0.969 57 R CA -1.719 54.509 56.100 0.213 0.000 0.918 57 R CB 1.629 31.984 30.300 0.093 0.000 1.175 57 R HN 0.266 nan 8.270 nan 0.000 0.464 58 P HA -0.232 nan 4.420 nan 0.000 0.218 58 P C 0.675 178.026 177.300 0.085 0.000 1.148 58 P CA 1.302 64.421 63.100 0.031 0.000 0.822 58 P CB 0.236 31.852 31.700 -0.141 0.000 0.784 59 E N -0.944 119.297 120.200 0.068 0.000 2.502 59 E HA -0.031 4.277 4.350 -0.070 0.000 0.194 59 E C -0.186 176.449 176.600 0.058 0.000 1.062 59 E CA 0.235 56.662 56.400 0.045 0.000 0.867 59 E CB -0.734 28.978 29.700 0.021 0.000 0.888 59 E HN 0.175 nan 8.360 nan 0.000 0.510 60 D N 2.510 122.965 120.400 0.092 0.000 2.493 60 D HA 0.047 4.645 4.640 -0.070 0.000 0.240 60 D C -0.202 176.136 176.300 0.063 0.000 1.142 60 D CA 0.255 54.294 54.000 0.065 0.000 0.872 60 D CB 0.541 41.371 40.800 0.051 0.000 1.173 60 D HN 0.045 nan 8.370 nan 0.000 0.467 61 R N 2.648 123.179 120.500 0.051 0.000 2.242 61 R HA 0.379 4.677 4.340 -0.070 0.000 0.334 61 R C -0.098 176.324 176.300 0.205 0.000 1.071 61 R CA -0.175 55.978 56.100 0.088 0.000 0.922 61 R CB 0.517 30.799 30.300 -0.029 0.000 1.023 61 R HN 0.339 nan 8.270 nan 0.000 0.458 62 I N 4.170 124.822 120.570 0.138 0.000 2.404 62 I HA 0.252 4.380 4.170 -0.070 0.000 0.293 62 I C -0.811 175.188 176.117 -0.197 0.000 0.992 62 I CA -1.107 60.183 61.300 -0.017 0.000 1.149 62 I CB 1.726 39.679 38.000 -0.078 0.000 1.315 62 I HN 0.305 nan 8.210 nan 0.000 0.446 63 L N 8.162 129.091 121.223 -0.491 0.000 2.305 63 L HA 0.572 4.870 4.340 -0.070 0.000 0.284 63 L C -0.911 175.710 176.870 -0.416 0.000 1.013 63 L CA -0.394 53.979 54.840 -0.778 0.000 0.819 63 L CB 1.662 42.839 42.059 -1.470 0.000 1.227 63 L HN 0.299 nan 8.230 nan 0.000 0.417 64 V N 6.590 126.314 119.914 -0.317 0.000 2.347 64 V HA 0.398 4.476 4.120 -0.070 0.000 0.280 64 V C 0.122 176.120 176.094 -0.161 0.000 1.021 64 V CA -0.567 61.612 62.300 -0.201 0.000 0.847 64 V CB 1.310 33.029 31.823 -0.173 0.000 0.990 64 V HN 0.612 nan 8.190 nan 0.000 0.444 65 L N 4.072 125.216 121.223 -0.131 0.000 2.326 65 L HA 0.573 4.871 4.340 -0.070 0.000 0.278 65 L C 1.272 178.073 176.870 -0.115 0.000 1.092 65 L CA -0.175 54.594 54.840 -0.119 0.000 0.810 65 L CB 0.886 42.874 42.059 -0.117 0.000 1.153 65 L HN 0.898 nan 8.230 nan 0.000 0.439 66 G N 1.936 110.658 108.800 -0.131 0.000 2.372 66 G HA2 -0.294 3.624 3.960 -0.070 0.000 0.297 66 G HA3 -0.294 3.624 3.960 -0.070 0.000 0.297 66 G C 0.971 175.799 174.900 -0.119 0.000 1.005 66 G CA 0.312 45.306 45.100 -0.178 0.000 1.173 66 G HN 1.042 nan 8.290 nan 0.000 0.511 67 C N -0.746 118.532 119.300 -0.037 0.000 2.419 67 C HA 0.406 4.824 4.460 -0.070 0.000 0.281 67 C C 2.696 177.716 174.990 0.050 0.000 1.336 67 C CA 0.525 59.565 59.018 0.037 0.000 1.770 67 C CB -1.295 26.524 27.740 0.131 0.000 1.929 67 C HN 2.458 nan 8.230 nan 0.000 0.509 68 G N 2.460 111.242 108.800 -0.030 0.000 2.582 68 G HA2 -0.345 3.573 3.960 -0.070 0.000 0.300 68 G HA3 -0.345 3.573 3.960 -0.070 0.000 0.300 68 G C 0.221 175.028 174.900 -0.154 0.000 1.300 68 G CA 0.765 45.791 45.100 -0.125 0.000 0.959 68 G HN 1.197 nan 8.290 nan 0.000 0.548 69 N N 0.279 118.957 118.700 -0.037 0.000 2.376 69 N HA 0.306 5.004 4.740 -0.070 0.000 0.249 69 N C 0.535 176.176 175.510 0.219 0.000 1.140 69 N CA 0.797 53.887 53.050 0.066 0.000 0.870 69 N CB 0.518 39.056 38.487 0.086 0.000 1.124 69 N HN 0.780 nan 8.380 nan 0.000 0.505 70 S N -0.315 115.521 115.700 0.226 0.000 2.568 70 S HA 0.370 4.798 4.470 -0.070 0.000 0.282 70 S C 1.160 175.892 174.600 0.220 0.000 1.338 70 S CA 0.001 58.332 58.200 0.219 0.000 1.045 70 S CB 0.612 63.929 63.200 0.196 0.000 0.873 70 S HN 0.481 nan 8.310 nan 0.000 0.516 71 A N 4.175 127.118 122.820 0.205 0.000 2.251 71 A HA 0.169 4.447 4.320 -0.070 0.000 0.209 71 A C 1.664 179.324 177.584 0.128 0.000 1.187 71 A CA 0.196 52.368 52.037 0.226 0.000 0.823 71 A CB -0.493 18.650 19.000 0.239 0.000 0.846 71 A HN 0.858 nan 8.150 nan 0.000 0.486 72 L N 0.160 121.443 121.223 0.100 0.000 2.012 72 L HA -0.152 4.146 4.340 -0.070 0.000 0.210 72 L C 2.382 179.184 176.870 -0.114 0.000 1.073 72 L CA 2.764 57.611 54.840 0.012 0.000 0.748 72 L CB -0.774 41.365 42.059 0.133 0.000 0.891 72 L HN 0.284 nan 8.230 nan 0.000 0.431 73 S N -1.381 114.278 115.700 -0.068 0.000 2.359 73 S HA -0.239 4.190 4.470 -0.070 0.000 0.224 73 S C 1.870 176.401 174.600 -0.114 0.000 1.035 73 S CA 1.526 59.629 58.200 -0.160 0.000 1.018 73 S CB -0.750 62.280 63.200 -0.284 0.000 0.876 73 S HN 0.622 nan 8.310 nan 0.000 0.448 74 Y N 2.532 122.678 120.300 -0.256 0.000 2.181 74 Y HA -0.098 4.412 4.550 -0.067 0.000 0.288 74 Y C 2.280 178.154 175.900 -0.043 0.000 1.146 74 Y CA 1.248 59.245 58.100 -0.171 0.000 1.164 74 Y CB -0.457 37.905 38.460 -0.164 0.000 0.982 74 Y HN 0.203 nan 8.280 nan 0.000 0.515 75 E N 0.110 120.190 120.200 -0.200 0.000 2.110 75 E HA -0.199 4.109 4.350 -0.070 0.000 0.193 75 E C 2.363 178.604 176.600 -0.598 0.000 0.988 75 E CA 1.331 57.461 56.400 -0.450 0.000 0.804 75 E CB -0.447 28.905 29.700 -0.579 0.000 0.745 75 E HN 0.506 nan 8.360 nan 0.000 0.458 76 L N 0.093 120.991 121.223 -0.541 0.000 2.046 76 L HA -0.185 4.113 4.340 -0.070 0.000 0.208 76 L C 2.505 179.379 176.870 0.008 0.000 1.077 76 L CA 1.187 55.868 54.840 -0.265 0.000 0.747 76 L CB -0.483 41.461 42.059 -0.193 0.000 0.896 76 L HN 0.084 nan 8.230 nan 0.000 0.432 77 F N 0.696 120.559 119.950 -0.146 0.000 2.095 77 F HA -0.238 4.248 4.527 -0.069 0.000 0.298 77 F C 2.178 177.887 175.800 -0.151 0.000 1.104 77 F CA 1.606 59.542 58.000 -0.106 0.000 1.232 77 F CB -0.240 38.716 39.000 -0.073 0.000 0.987 77 F HN -0.132 nan 8.300 nan 0.000 0.475 78 L N 0.028 121.076 121.223 -0.291 0.000 2.191 78 L HA -0.112 4.186 4.340 -0.070 0.000 0.212 78 L C 2.497 179.178 176.870 -0.314 0.000 1.103 78 L CA 1.141 55.751 54.840 -0.382 0.000 0.769 78 L CB -1.315 40.553 42.059 -0.318 0.000 0.908 78 L HN 0.380 nan 8.230 nan 0.000 0.438 79 G N -1.310 107.369 108.800 -0.202 0.000 2.920 79 G HA2 0.266 4.184 3.960 -0.070 0.000 0.208 79 G HA3 0.266 4.184 3.960 -0.070 0.000 0.208 79 G C 1.142 175.828 174.900 -0.357 0.000 1.159 79 G CA 0.483 45.526 45.100 -0.095 0.000 0.784 79 G HN 0.506 nan 8.290 nan 0.000 0.535 80 G N -0.939 107.563 108.800 -0.496 0.000 2.148 80 G HA2 -0.206 3.712 3.960 -0.070 0.000 0.203 80 G HA3 -0.206 3.712 3.960 -0.070 0.000 0.203 80 G C 0.002 174.434 174.900 -0.780 0.000 0.993 80 G CA -0.284 44.416 45.100 -0.667 0.000 0.661 80 G HN 0.348 nan 8.290 nan 0.000 0.518 81 F N 0.986 120.845 119.950 -0.152 0.000 2.366 81 F HA 0.412 4.897 4.527 -0.070 0.000 0.357 81 F C -0.959 174.819 175.800 -0.037 0.000 1.107 81 F CA -2.200 55.751 58.000 -0.082 0.000 1.208 81 F CB 1.682 40.641 39.000 -0.068 0.000 1.464 81 F HN -0.079 nan 8.300 nan 0.000 0.501 82 P HA -0.066 nan 4.420 nan 0.000 0.231 82 P C -0.012 177.376 177.300 0.147 0.000 1.168 82 P CA 0.754 63.987 63.100 0.223 0.000 0.779 82 P CB 0.333 32.136 31.700 0.173 0.000 0.844 83 N N 0.869 119.627 118.700 0.096 0.000 3.245 83 N HA 0.151 4.849 4.740 -0.070 0.000 0.296 83 N C -0.622 174.902 175.510 0.023 0.000 1.254 83 N CA 0.070 53.151 53.050 0.051 0.000 1.190 83 N CB 0.145 38.660 38.487 0.048 0.000 1.460 83 N HN -0.001 nan 8.380 nan 0.000 0.538 84 V N 0.705 120.598 119.914 -0.035 0.000 2.448 84 V HA 0.416 4.494 4.120 -0.070 0.000 0.295 84 V C 0.320 176.280 176.094 -0.224 0.000 1.025 84 V CA -0.532 61.690 62.300 -0.131 0.000 0.859 84 V CB 2.012 33.726 31.823 -0.181 0.000 0.988 84 V HN 0.211 nan 8.190 nan 0.000 0.431 85 T N 3.191 117.614 114.554 -0.218 0.000 2.829 85 T HA 0.576 4.884 4.350 -0.070 0.000 0.280 85 T C -0.336 174.162 174.700 -0.335 0.000 0.999 85 T CA -0.493 61.458 62.100 -0.249 0.000 0.983 85 T CB 1.526 70.362 68.868 -0.053 0.000 0.968 85 T HN 0.614 nan 8.240 nan 0.000 0.446 86 S N 1.930 117.407 115.700 -0.372 0.000 2.532 86 S HA 0.735 5.163 4.470 -0.070 0.000 0.299 86 S C -0.271 174.315 174.600 -0.024 0.000 1.105 86 S CA -0.856 57.183 58.200 -0.268 0.000 1.018 86 S CB 1.513 64.423 63.200 -0.484 0.000 1.021 86 S HN 0.754 nan 8.310 nan 0.000 0.483 87 V N -0.248 119.671 119.914 0.009 0.000 2.914 87 V HA 0.874 4.953 4.120 -0.070 0.000 0.314 87 V C -1.106 175.014 176.094 0.043 0.000 1.084 87 V CA -0.597 61.744 62.300 0.068 0.000 0.963 87 V CB 2.162 34.034 31.823 0.081 0.000 1.025 87 V HN 0.837 nan 8.190 nan 0.000 0.432 88 D N 0.977 121.419 120.400 0.070 0.000 2.706 88 D HA 0.226 4.824 4.640 -0.070 0.000 0.225 88 D C -0.509 175.895 176.300 0.174 0.000 1.241 88 D CA -0.250 53.788 54.000 0.063 0.000 0.784 88 D CB 2.147 42.983 40.800 0.061 0.000 1.521 88 D HN 0.747 nan 8.370 nan 0.000 0.461 89 Y N 1.067 121.368 120.300 0.002 0.000 2.546 89 Y HA 0.223 4.732 4.550 -0.068 0.000 0.287 89 Y C 0.681 176.628 175.900 0.079 0.000 1.158 89 Y CA -0.437 57.684 58.100 0.034 0.000 1.307 89 Y CB -0.952 37.527 38.460 0.032 0.000 1.036 89 Y HN 0.096 nan 8.280 nan 0.000 0.532 90 S N 1.075 116.990 115.700 0.360 0.000 2.423 90 S HA 0.172 4.600 4.470 -0.070 0.000 0.302 90 S C 1.414 176.101 174.600 0.145 0.000 1.143 90 S CA 0.244 58.582 58.200 0.231 0.000 1.080 90 S CB 0.218 63.674 63.200 0.427 0.000 1.081 90 S HN 0.492 nan 8.310 nan 0.000 0.522 91 S N 3.937 119.692 115.700 0.091 0.000 2.402 91 S HA -0.076 4.352 4.470 -0.070 0.000 0.229 91 S C 1.774 176.403 174.600 0.049 0.000 1.021 91 S CA 1.287 59.524 58.200 0.063 0.000 0.974 91 S CB -0.243 62.982 63.200 0.043 0.000 0.800 91 S HN 0.675 nan 8.310 nan 0.000 0.484 92 V N 0.759 120.715 119.914 0.069 0.000 2.287 92 V HA -0.120 3.958 4.120 -0.070 0.000 0.248 92 V C 2.330 178.442 176.094 0.029 0.000 1.053 92 V CA 1.920 64.258 62.300 0.063 0.000 1.027 92 V CB -0.714 31.175 31.823 0.109 0.000 0.646 92 V HN 0.460 nan 8.190 nan 0.000 0.447 93 V N -0.648 119.281 119.914 0.024 0.000 2.548 93 V HA -0.149 3.929 4.120 -0.070 0.000 0.249 93 V C 2.296 178.290 176.094 -0.166 0.000 1.055 93 V CA 1.679 63.868 62.300 -0.185 0.000 1.065 93 V CB 0.409 31.846 31.823 -0.644 0.000 0.681 93 V HN 0.393 nan 8.190 nan 0.000 0.462 94 V N 0.367 120.246 119.914 -0.058 0.000 2.307 94 V HA -0.201 3.877 4.120 -0.070 0.000 0.245 94 V C 2.761 178.799 176.094 -0.093 0.000 1.045 94 V CA 2.025 64.311 62.300 -0.022 0.000 1.024 94 V CB -1.120 30.750 31.823 0.077 0.000 0.651 94 V HN 0.611 nan 8.190 nan 0.000 0.449 95 A N 0.001 122.784 122.820 -0.062 0.000 1.908 95 A HA -0.151 4.128 4.320 -0.070 0.000 0.218 95 A C 2.416 179.915 177.584 -0.142 0.000 1.181 95 A CA 2.204 54.195 52.037 -0.076 0.000 0.627 95 A CB -0.787 18.189 19.000 -0.039 0.000 0.818 95 A HN 0.576 nan 8.150 nan 0.000 0.445 96 A N -0.973 121.754 122.820 -0.156 0.000 1.902 96 A HA -0.105 4.173 4.320 -0.070 0.000 0.217 96 A C 2.149 179.545 177.584 -0.313 0.000 1.181 96 A CA 1.971 53.895 52.037 -0.188 0.000 0.623 96 A CB -0.449 18.464 19.000 -0.145 0.000 0.818 96 A HN 0.424 nan 8.150 nan 0.000 0.443 97 M N -0.502 118.821 119.600 -0.462 0.000 2.229 97 M HA -0.122 4.317 4.480 -0.070 0.000 0.264 97 M C 2.164 177.879 176.300 -0.975 0.000 1.063 97 M CA 1.242 56.040 55.300 -0.837 0.000 1.114 97 M CB -1.490 30.254 32.600 -1.428 0.000 1.387 97 M HN 0.532 nan 8.290 nan 0.000 0.420 98 Q N -0.122 119.258 119.800 -0.699 0.000 2.096 98 Q HA -0.123 4.176 4.340 -0.070 0.000 0.204 98 Q C 2.225 178.101 176.000 -0.206 0.000 0.982 98 Q CA 1.914 57.501 55.803 -0.360 0.000 0.850 98 Q CB -0.252 28.417 28.738 -0.115 0.000 0.901 98 Q HN 0.580 nan 8.270 nan 0.000 0.422 99 A N 0.126 122.818 122.820 -0.213 0.000 1.872 99 A HA -0.191 4.087 4.320 -0.070 0.000 0.214 99 A C 2.283 179.744 177.584 -0.206 0.000 1.187 99 A CA 1.252 53.193 52.037 -0.160 0.000 0.614 99 A CB -1.197 17.718 19.000 -0.141 0.000 0.826 99 A HN 0.580 nan 8.150 nan 0.000 0.442 100 C N -1.750 117.352 119.300 -0.330 0.000 2.425 100 C HA -0.079 4.339 4.460 -0.070 0.000 0.277 100 C C 1.722 176.350 174.990 -0.602 0.000 1.280 100 C CA 0.935 59.644 59.018 -0.515 0.000 1.744 100 C CB -1.265 26.051 27.740 -0.706 0.000 1.989 100 C HN 0.611 nan 8.230 nan 0.000 0.491 101 Y N 0.189 120.400 120.300 -0.148 0.000 2.720 101 Y HA 0.445 4.956 4.550 -0.066 0.000 0.277 101 Y C 1.833 177.696 175.900 -0.063 0.000 1.144 101 Y CA 0.332 58.367 58.100 -0.108 0.000 1.221 101 Y CB -0.698 37.740 38.460 -0.036 0.000 1.163 101 Y HN 0.285 nan 8.280 nan 0.000 0.537 102 A N -0.006 122.865 122.820 0.085 0.000 2.070 102 A HA -0.206 4.072 4.320 -0.070 0.000 0.220 102 A C 1.919 179.557 177.584 0.090 0.000 1.159 102 A CA 1.817 53.897 52.037 0.071 0.000 0.656 102 A CB -0.810 18.209 19.000 0.032 0.000 0.800 102 A HN 0.669 nan 8.150 nan 0.000 0.453 103 H N -1.247 117.813 119.070 -0.017 0.000 2.556 103 H HA 0.195 4.709 4.556 -0.069 0.000 0.268 103 H C -0.366 174.958 175.328 -0.007 0.000 0.996 103 H CA 0.877 56.922 56.048 -0.004 0.000 1.157 103 H CB -0.698 29.061 29.762 -0.005 0.000 1.355 103 H HN 0.174 nan 8.280 nan 0.000 0.597 104 V N 3.848 123.539 119.914 -0.371 0.000 2.313 104 V HA 0.138 4.216 4.120 -0.070 0.000 0.262 104 V C -1.672 174.293 176.094 -0.216 0.000 1.011 104 V CA -1.149 60.885 62.300 -0.443 0.000 0.858 104 V CB 1.747 33.144 31.823 -0.711 0.000 1.104 104 V HN 0.138 nan 8.190 nan 0.000 0.456 105 P HA -0.167 nan 4.420 nan 0.000 0.219 105 P C 1.273 178.547 177.300 -0.043 0.000 1.146 105 P CA 1.120 64.202 63.100 -0.031 0.000 0.808 105 P CB 0.536 32.234 31.700 -0.002 0.000 0.779 106 Q N -0.312 119.436 119.800 -0.087 0.000 2.181 106 Q HA -0.041 4.257 4.340 -0.070 0.000 0.205 106 Q C 0.980 176.922 176.000 -0.096 0.000 0.980 106 Q CA 0.721 56.495 55.803 -0.048 0.000 0.862 106 Q CB -0.723 28.034 28.738 0.033 0.000 0.905 106 Q HN 0.319 nan 8.270 nan 0.000 0.429 107 L N 1.785 122.901 121.223 -0.178 0.000 2.360 107 L HA 0.227 4.525 4.340 -0.070 0.000 0.276 107 L C -0.020 176.669 176.870 -0.302 0.000 1.121 107 L CA -0.103 54.557 54.840 -0.299 0.000 0.845 107 L CB 0.700 42.565 42.059 -0.324 0.000 1.143 107 L HN 0.070 nan 8.230 nan 0.000 0.452 108 R N 2.662 122.898 120.500 -0.440 0.000 2.664 108 R HA 0.547 4.845 4.340 -0.070 0.000 0.286 108 R C -1.627 174.356 176.300 -0.529 0.000 0.967 108 R CA -0.569 55.366 56.100 -0.275 0.000 0.933 108 R CB 1.738 31.993 30.300 -0.074 0.000 1.146 108 R HN 0.425 nan 8.270 nan 0.000 0.468 109 W N 1.076 122.399 121.300 0.037 0.000 2.900 109 W HA 0.405 5.025 4.660 -0.066 0.000 0.336 109 W C -0.389 176.158 176.519 0.046 0.000 1.064 109 W CA -0.549 56.815 57.345 0.031 0.000 1.237 109 W CB 1.764 31.234 29.460 0.016 0.000 1.391 109 W HN 0.157 nan 8.180 nan 0.000 0.468 110 E N 1.226 121.572 120.200 0.244 0.000 2.356 110 E HA 0.353 4.661 4.350 -0.070 0.000 0.275 110 E C -0.944 175.730 176.600 0.123 0.000 0.904 110 E CA -0.877 55.616 56.400 0.156 0.000 0.757 110 E CB 2.314 32.080 29.700 0.109 0.000 1.232 110 E HN 0.154 nan 8.360 nan 0.000 0.442 111 T N 2.344 116.951 114.554 0.090 0.000 2.814 111 T HA 0.522 4.830 4.350 -0.070 0.000 0.297 111 T C 0.265 174.999 174.700 0.057 0.000 0.956 111 T CA 0.135 62.285 62.100 0.083 0.000 1.123 111 T CB 0.067 68.977 68.868 0.070 0.000 0.902 111 T HN 0.335 nan 8.240 nan 0.000 0.528 112 M N 2.784 122.430 119.600 0.076 0.000 2.426 112 M HA 0.234 4.672 4.480 -0.070 0.000 0.289 112 M C -2.022 174.324 176.300 0.078 0.000 1.168 112 M CA -0.787 54.540 55.300 0.045 0.000 0.933 112 M CB 2.258 34.861 32.600 0.005 0.000 1.750 112 M HN 0.416 nan 8.290 nan 0.000 0.494 113 D N 2.668 123.111 120.400 0.071 0.000 2.277 113 D HA 0.270 4.868 4.640 -0.070 0.000 0.249 113 D C 1.036 177.327 176.300 -0.016 0.000 1.134 113 D CA -0.099 53.936 54.000 0.059 0.000 0.863 113 D CB 1.770 42.633 40.800 0.106 0.000 1.143 113 D HN 0.560 nan 8.370 nan 0.000 0.458 114 V N 2.696 122.561 119.914 -0.080 0.000 3.305 114 V HA -0.033 4.045 4.120 -0.070 0.000 0.269 114 V C 1.787 177.833 176.094 -0.079 0.000 1.157 114 V CA 0.847 63.094 62.300 -0.088 0.000 1.157 114 V CB -0.625 31.114 31.823 -0.140 0.000 0.772 114 V HN 0.403 nan 8.190 nan 0.000 0.498 115 R N 0.940 121.403 120.500 -0.062 0.000 2.276 115 R HA 0.211 4.509 4.340 -0.070 0.000 0.203 115 R C 1.079 177.365 176.300 -0.023 0.000 1.017 115 R CA 0.577 56.646 56.100 -0.051 0.000 1.010 115 R CB 0.033 30.310 30.300 -0.039 0.000 0.900 115 R HN 0.520 nan 8.270 nan 0.000 0.469 116 K N 1.175 121.569 120.400 -0.009 0.000 2.723 116 K HA 0.208 4.486 4.320 -0.070 0.000 0.229 116 K C -1.307 175.292 176.600 -0.001 0.000 1.022 116 K CA -0.267 56.022 56.287 0.003 0.000 1.045 116 K CB 0.764 33.270 32.500 0.011 0.000 1.227 116 K HN -0.023 nan 8.250 nan 0.000 0.516 117 L N 2.768 124.005 121.223 0.024 0.000 2.313 117 L HA 0.227 4.525 4.340 -0.070 0.000 0.282 117 L C 0.712 177.584 176.870 0.004 0.000 1.092 117 L CA 0.184 55.065 54.840 0.067 0.000 0.831 117 L CB 1.047 43.228 42.059 0.204 0.000 1.159 117 L HN 0.726 nan 8.230 nan 0.000 0.442 118 D N 5.055 125.323 120.400 -0.219 0.000 2.994 118 D HA 0.412 5.011 4.640 -0.070 0.000 0.240 118 D C -0.448 175.561 176.300 -0.485 0.000 1.195 118 D CA -0.087 53.745 54.000 -0.281 0.000 0.957 118 D CB -0.479 40.157 40.800 -0.272 0.000 1.105 118 D HN 0.234 nan 8.370 nan 0.000 0.477 119 F N -0.857 119.136 119.950 0.071 0.000 2.577 119 F HA 0.562 5.050 4.527 -0.065 0.000 0.318 119 F C -2.156 173.676 175.800 0.053 0.000 1.065 119 F CA -2.697 55.355 58.000 0.086 0.000 0.929 119 F CB 2.048 41.166 39.000 0.196 0.000 1.237 119 F HN -0.111 nan 8.300 nan 0.000 0.468 120 P HA 0.162 nan 4.420 nan 0.000 0.270 120 P C -0.684 176.687 177.300 0.119 0.000 1.223 120 P CA -0.318 62.854 63.100 0.120 0.000 0.785 120 P CB 0.457 32.198 31.700 0.069 0.000 0.923 121 S N 0.968 116.716 115.700 0.081 0.000 2.573 121 S HA 0.316 4.745 4.470 -0.070 0.000 0.277 121 S C 0.595 175.219 174.600 0.040 0.000 1.346 121 S CA 0.478 58.719 58.200 0.069 0.000 1.034 121 S CB -0.345 62.886 63.200 0.052 0.000 0.879 121 S HN 0.749 nan 8.310 nan 0.000 0.528 122 A N 1.804 124.648 122.820 0.040 0.000 2.610 122 A HA -0.160 4.118 4.320 -0.070 0.000 0.299 122 A C 1.214 178.766 177.584 -0.053 0.000 1.487 122 A CA 0.756 52.800 52.037 0.012 0.000 0.743 122 A CB -2.151 16.855 19.000 0.009 0.000 1.070 122 A HN 0.661 nan 8.150 nan 0.000 0.439 123 S N -1.875 113.760 115.700 -0.107 0.000 2.511 123 S HA 0.493 4.921 4.470 -0.070 0.000 0.214 123 S C 0.133 174.286 174.600 -0.746 0.000 0.997 123 S CA 0.389 58.347 58.200 -0.404 0.000 0.908 123 S CB 0.112 63.014 63.200 -0.498 0.000 0.803 123 S HN 0.614 nan 8.310 nan 0.000 0.504 124 F N 0.962 120.842 119.950 -0.115 0.000 2.588 124 F HA 0.437 4.920 4.527 -0.074 0.000 0.314 124 F C 0.612 176.371 175.800 -0.068 0.000 1.069 124 F CA -1.126 56.798 58.000 -0.127 0.000 0.931 124 F CB 1.356 40.242 39.000 -0.191 0.000 1.260 124 F HN -0.142 nan 8.300 nan 0.000 0.465 125 D N 0.585 121.064 120.400 0.131 0.000 2.301 125 D HA 0.127 4.725 4.640 -0.070 0.000 0.206 125 D C -0.131 176.208 176.300 0.066 0.000 0.979 125 D CA 1.168 55.215 54.000 0.077 0.000 0.874 125 D CB 0.953 41.779 40.800 0.044 0.000 0.968 125 D HN 0.055 nan 8.370 nan 0.000 0.510 126 V N 1.143 121.092 119.914 0.058 0.000 2.808 126 V HA 0.331 4.409 4.120 -0.070 0.000 0.308 126 V C -0.442 175.623 176.094 -0.049 0.000 1.099 126 V CA -0.850 61.446 62.300 -0.007 0.000 0.920 126 V CB 3.058 34.845 31.823 -0.061 0.000 1.014 126 V HN -0.269 nan 8.190 nan 0.000 0.425 127 V N 5.406 125.300 119.914 -0.035 0.000 2.540 127 V HA 0.581 4.659 4.120 -0.070 0.000 0.302 127 V C -0.469 175.654 176.094 0.049 0.000 1.035 127 V CA -0.477 61.783 62.300 -0.066 0.000 0.873 127 V CB 1.807 33.571 31.823 -0.098 0.000 0.992 127 V HN 0.649 nan 8.190 nan 0.000 0.428 128 L N 4.312 125.508 121.223 -0.045 0.000 2.342 128 L HA 0.862 5.160 4.340 -0.070 0.000 0.271 128 L C -0.584 176.276 176.870 -0.018 0.000 1.008 128 L CA -0.666 54.133 54.840 -0.068 0.000 0.818 128 L CB 2.181 44.172 42.059 -0.114 0.000 1.296 128 L HN 0.865 nan 8.230 nan 0.000 0.427 129 E N 1.279 121.456 120.200 -0.037 0.000 2.304 129 E HA 0.475 4.783 4.350 -0.070 0.000 0.277 129 E C -1.286 175.273 176.600 -0.069 0.000 0.898 129 E CA -0.979 55.409 56.400 -0.019 0.000 0.764 129 E CB 2.090 31.840 29.700 0.082 0.000 1.216 129 E HN 0.425 nan 8.360 nan 0.000 0.419 130 K N 2.491 122.865 120.400 -0.042 0.000 2.604 130 K HA 0.526 4.804 4.320 -0.070 0.000 0.247 130 K C 0.304 176.937 176.600 0.054 0.000 0.956 130 K CA 0.033 56.325 56.287 0.009 0.000 0.896 130 K CB 0.686 33.192 32.500 0.010 0.000 1.131 130 K HN 0.995 nan 8.250 nan 0.000 0.440 131 G N 2.206 111.087 108.800 0.134 0.000 2.179 131 G HA2 -0.288 3.630 3.960 -0.070 0.000 0.260 131 G HA3 -0.288 3.630 3.960 -0.070 0.000 0.260 131 G C 0.690 175.501 174.900 -0.148 0.000 0.977 131 G CA 0.867 46.040 45.100 0.122 0.000 0.641 131 G HN 0.635 nan 8.290 nan 0.000 0.533 132 T N 0.628 115.099 114.554 -0.139 0.000 2.852 132 T HA 0.160 4.469 4.350 -0.070 0.000 0.256 132 T C 2.500 177.102 174.700 -0.164 0.000 1.038 132 T CA 1.197 63.167 62.100 -0.215 0.000 1.141 132 T CB -0.105 68.644 68.868 -0.199 0.000 0.869 132 T HN 0.301 nan 8.240 nan 0.000 0.439 133 L N 1.277 122.448 121.223 -0.087 0.000 2.201 133 L HA -0.075 4.223 4.340 -0.070 0.000 0.212 133 L C 2.300 179.111 176.870 -0.099 0.000 1.105 133 L CA 0.906 55.696 54.840 -0.082 0.000 0.775 133 L CB -0.630 41.414 42.059 -0.025 0.000 0.913 133 L HN 0.222 nan 8.230 nan 0.000 0.440 134 D N 0.673 121.027 120.400 -0.076 0.000 2.144 134 D HA -0.175 4.423 4.640 -0.070 0.000 0.199 134 D C 2.244 178.510 176.300 -0.057 0.000 0.984 134 D CA 1.540 55.508 54.000 -0.054 0.000 0.834 134 D CB 0.118 40.946 40.800 0.046 0.000 0.955 134 D HN 0.353 nan 8.370 nan 0.000 0.465 135 A N 0.980 123.737 122.820 -0.106 0.000 1.877 135 A HA -0.159 4.119 4.320 -0.070 0.000 0.216 135 A C 2.240 179.845 177.584 0.035 0.000 1.186 135 A CA 1.010 53.039 52.037 -0.013 0.000 0.620 135 A CB -0.727 18.235 19.000 -0.064 0.000 0.822 135 A HN 0.124 nan 8.150 nan 0.000 0.443 136 L N -0.813 120.388 121.223 -0.037 0.000 2.127 136 L HA -0.085 4.213 4.340 -0.070 0.000 0.211 136 L C 1.908 178.773 176.870 -0.009 0.000 1.089 136 L CA 1.333 56.160 54.840 -0.022 0.000 0.757 136 L CB -0.354 41.665 42.059 -0.066 0.000 0.899 136 L HN 0.355 nan 8.230 nan 0.000 0.434 137 L N -1.013 120.188 121.223 -0.037 0.000 2.700 137 L HA 0.301 4.599 4.340 -0.070 0.000 0.234 137 L C 0.911 177.776 176.870 -0.008 0.000 1.156 137 L CA -0.576 54.236 54.840 -0.045 0.000 0.946 137 L CB -0.299 41.687 42.059 -0.121 0.000 1.216 137 L HN 0.072 nan 8.230 nan 0.000 0.493 138 A N -0.047 122.800 122.820 0.044 0.000 2.477 138 A HA 0.458 4.736 4.320 -0.070 0.000 0.246 138 A C 1.421 179.042 177.584 0.062 0.000 1.078 138 A CA 0.654 52.748 52.037 0.096 0.000 0.770 138 A CB 0.035 19.167 19.000 0.221 0.000 1.011 138 A HN 0.545 nan 8.150 nan 0.000 0.494 139 G N 0.914 109.741 108.800 0.045 0.000 2.179 139 G HA2 -0.202 3.716 3.960 -0.070 0.000 0.260 139 G HA3 -0.202 3.716 3.960 -0.070 0.000 0.260 139 G C 0.103 175.004 174.900 0.000 0.000 0.977 139 G CA 0.279 45.387 45.100 0.014 0.000 0.641 139 G HN 0.861 nan 8.290 nan 0.000 0.533 140 E N 0.128 120.323 120.200 -0.010 0.000 2.608 140 E HA 0.014 4.322 4.350 -0.070 0.000 0.259 140 E C 1.552 178.138 176.600 -0.022 0.000 0.951 140 E CA 0.259 56.649 56.400 -0.018 0.000 0.945 140 E CB 0.518 30.191 29.700 -0.046 0.000 0.916 140 E HN 0.577 nan 8.360 nan 0.000 0.477 141 R N 2.265 122.763 120.500 -0.003 0.000 2.081 141 R HA -0.153 4.145 4.340 -0.070 0.000 0.235 141 R C 0.250 176.553 176.300 0.006 0.000 1.131 141 R CA 1.325 57.428 56.100 0.005 0.000 0.960 141 R CB 0.319 30.630 30.300 0.018 0.000 0.856 141 R HN 0.339 nan 8.270 nan 0.000 0.436 142 D N -0.655 119.748 120.400 0.007 0.000 2.471 142 D HA 0.169 4.767 4.640 -0.070 0.000 0.245 142 D C -1.885 174.386 176.300 -0.049 0.000 1.116 142 D CA -2.571 51.446 54.000 0.029 0.000 0.853 142 D CB 2.004 42.858 40.800 0.090 0.000 1.123 142 D HN -0.054 nan 8.370 nan 0.000 0.540 143 P HA -0.062 nan 4.420 nan 0.000 0.225 143 P C 0.909 177.947 177.300 -0.436 0.000 1.148 143 P CA 0.782 63.569 63.100 -0.521 0.000 0.779 143 P CB 0.129 31.294 31.700 -0.891 0.000 0.780 144 W N 0.172 121.500 121.300 0.046 0.000 2.863 144 W HA 0.099 4.718 4.660 -0.070 0.000 0.258 144 W C 0.243 176.812 176.519 0.083 0.000 1.298 144 W CA 0.414 57.847 57.345 0.146 0.000 1.451 144 W CB -0.026 29.512 29.460 0.130 0.000 1.107 144 W HN -0.215 nan 8.180 nan 0.000 0.641 145 T N 1.035 115.720 114.554 0.219 0.000 2.930 145 T HA 0.338 4.646 4.350 -0.070 0.000 0.313 145 T C -0.454 174.300 174.700 0.090 0.000 1.019 145 T CA -0.529 61.658 62.100 0.145 0.000 1.004 145 T CB 1.515 70.460 68.868 0.128 0.000 0.987 145 T HN -0.470 nan 8.240 nan 0.000 0.456 146 V N 4.067 124.031 119.914 0.084 0.000 2.488 146 V HA 0.294 4.372 4.120 -0.070 0.000 0.277 146 V C 1.142 177.282 176.094 0.077 0.000 1.046 146 V CA -0.717 61.633 62.300 0.084 0.000 0.986 146 V CB 0.804 32.699 31.823 0.121 0.000 0.989 146 V HN 1.068 nan 8.190 nan 0.000 0.475 147 S N 3.804 119.545 115.700 0.069 0.000 2.569 147 S HA 0.028 4.456 4.470 -0.070 0.000 0.274 147 S C 1.365 176.013 174.600 0.079 0.000 1.353 147 S CA 0.158 58.397 58.200 0.064 0.000 1.023 147 S CB 0.731 63.965 63.200 0.055 0.000 0.876 147 S HN 0.699 nan 8.310 nan 0.000 0.540 148 S N 0.917 116.658 115.700 0.068 0.000 2.365 148 S HA -0.189 4.239 4.470 -0.070 0.000 0.225 148 S C 1.801 176.466 174.600 0.109 0.000 1.039 148 S CA 1.518 59.763 58.200 0.075 0.000 1.033 148 S CB -0.658 62.569 63.200 0.046 0.000 0.887 148 S HN 0.896 nan 8.310 nan 0.000 0.447 149 E N 0.669 120.928 120.200 0.099 0.000 2.077 149 E HA -0.138 4.170 4.350 -0.070 0.000 0.193 149 E C 2.252 178.937 176.600 0.142 0.000 0.989 149 E CA 1.109 57.588 56.400 0.132 0.000 0.800 149 E CB -0.457 29.304 29.700 0.101 0.000 0.746 149 E HN 0.524 nan 8.360 nan 0.000 0.452 150 G N 0.591 109.458 108.800 0.112 0.000 2.440 150 G HA2 -0.238 3.680 3.960 -0.070 0.000 0.218 150 G HA3 -0.238 3.680 3.960 -0.070 0.000 0.218 150 G C 1.657 176.647 174.900 0.151 0.000 1.154 150 G CA 0.985 46.145 45.100 0.101 0.000 0.767 150 G HN 0.229 nan 8.290 nan 0.000 0.552 151 V N 0.487 120.516 119.914 0.192 0.000 2.295 151 V HA -0.197 3.881 4.120 -0.070 0.000 0.246 151 V C 2.425 178.653 176.094 0.222 0.000 1.049 151 V CA 2.385 64.823 62.300 0.230 0.000 1.024 151 V CB -0.662 31.263 31.823 0.170 0.000 0.648 151 V HN 0.600 nan 8.190 nan 0.000 0.447 152 H N 1.111 120.247 119.070 0.111 0.000 2.326 152 H HA -0.147 4.368 4.556 -0.069 0.000 0.301 152 H C 2.441 177.828 175.328 0.098 0.000 1.081 152 H CA 2.422 58.530 56.048 0.100 0.000 1.334 152 H CB -0.408 29.397 29.762 0.072 0.000 1.385 152 H HN 0.560 nan 8.280 nan 0.000 0.504 153 T N -2.114 112.415 114.554 -0.041 0.000 2.777 153 T HA -0.105 4.203 4.350 -0.070 0.000 0.266 153 T C 2.210 176.856 174.700 -0.091 0.000 1.040 153 T CA 1.343 63.371 62.100 -0.120 0.000 1.141 153 T CB -0.991 67.875 68.868 -0.004 0.000 0.868 153 T HN 0.145 nan 8.240 nan 0.000 0.444 154 V N 2.544 122.447 119.914 -0.018 0.000 2.358 154 V HA -0.132 3.946 4.120 -0.070 0.000 0.246 154 V C 2.642 178.771 176.094 0.059 0.000 1.047 154 V CA 2.157 64.457 62.300 -0.001 0.000 1.035 154 V CB -0.909 30.895 31.823 -0.032 0.000 0.658 154 V HN 0.551 nan 8.190 nan 0.000 0.452 155 D N -0.350 120.125 120.400 0.124 0.000 2.123 155 D HA -0.214 4.384 4.640 -0.070 0.000 0.196 155 D C 2.226 178.592 176.300 0.109 0.000 0.992 155 D CA 1.529 55.664 54.000 0.226 0.000 0.833 155 D CB -0.100 40.863 40.800 0.273 0.000 0.954 155 D HN 0.490 nan 8.370 nan 0.000 0.455 156 Q N -0.373 119.389 119.800 -0.063 0.000 2.061 156 Q HA -0.139 4.159 4.340 -0.070 0.000 0.204 156 Q C 2.437 178.394 176.000 -0.071 0.000 0.984 156 Q CA 1.564 57.312 55.803 -0.092 0.000 0.846 156 Q CB -0.080 28.531 28.738 -0.212 0.000 0.902 156 Q HN 0.266 nan 8.270 nan 0.000 0.421 157 V N 1.198 121.054 119.914 -0.098 0.000 2.295 157 V HA -0.267 3.811 4.120 -0.070 0.000 0.246 157 V C 2.248 178.216 176.094 -0.210 0.000 1.049 157 V CA 1.600 63.818 62.300 -0.136 0.000 1.024 157 V CB -0.569 31.172 31.823 -0.136 0.000 0.648 157 V HN 0.340 nan 8.190 nan 0.000 0.447 158 L N -0.154 120.927 121.223 -0.236 0.000 2.093 158 L HA -0.152 4.147 4.340 -0.070 0.000 0.208 158 L C 2.728 179.271 176.870 -0.546 0.000 1.085 158 L CA 1.721 56.276 54.840 -0.474 0.000 0.755 158 L CB -0.707 40.954 42.059 -0.663 0.000 0.904 158 L HN 0.384 nan 8.230 nan 0.000 0.435 159 S N -0.383 115.171 115.700 -0.244 0.000 2.370 159 S HA -0.198 4.230 4.470 -0.070 0.000 0.226 159 S C 1.953 176.503 174.600 -0.083 0.000 1.033 159 S CA 1.342 59.505 58.200 -0.060 0.000 1.011 159 S CB -0.095 63.224 63.200 0.199 0.000 0.852 159 S HN 0.368 nan 8.310 nan 0.000 0.457 160 E N 0.543 120.693 120.200 -0.082 0.000 2.106 160 E HA -0.064 4.244 4.350 -0.070 0.000 0.192 160 E C 2.286 178.833 176.600 -0.089 0.000 0.984 160 E CA 1.002 57.369 56.400 -0.054 0.000 0.806 160 E CB -0.609 29.066 29.700 -0.043 0.000 0.750 160 E HN 0.438 nan 8.360 nan 0.000 0.458 161 V N 1.180 120.974 119.914 -0.200 0.000 2.287 161 V HA -0.258 3.820 4.120 -0.070 0.000 0.248 161 V C 2.593 178.643 176.094 -0.075 0.000 1.053 161 V CA 2.049 64.200 62.300 -0.248 0.000 1.027 161 V CB -0.681 30.774 31.823 -0.613 0.000 0.646 161 V HN 0.255 nan 8.190 nan 0.000 0.447 162 S N -0.659 115.005 115.700 -0.059 0.000 2.383 162 S HA -0.265 4.163 4.470 -0.070 0.000 0.229 162 S C 2.228 176.831 174.600 0.004 0.000 1.030 162 S CA 1.991 60.183 58.200 -0.013 0.000 1.002 162 S CB -0.346 62.680 63.200 -0.289 0.000 0.829 162 S HN 0.546 nan 8.310 nan 0.000 0.467 163 R N 0.438 120.934 120.500 -0.007 0.000 2.073 163 R HA -0.075 4.223 4.340 -0.070 0.000 0.234 163 R C 2.237 178.574 176.300 0.061 0.000 1.134 163 R CA 1.949 58.068 56.100 0.032 0.000 0.952 163 R CB -0.440 29.884 30.300 0.041 0.000 0.850 163 R HN 0.509 nan 8.270 nan 0.000 0.433 164 V N -0.666 119.294 119.914 0.077 0.000 3.041 164 V HA 0.130 4.209 4.120 -0.070 0.000 0.260 164 V C 1.091 177.269 176.094 0.140 0.000 1.105 164 V CA 0.534 62.917 62.300 0.139 0.000 1.125 164 V CB -0.456 31.496 31.823 0.215 0.000 0.730 164 V HN 0.036 nan 8.190 nan 0.000 0.479 165 L N 2.362 123.649 121.223 0.106 0.000 2.426 165 L HA 0.323 4.621 4.340 -0.070 0.000 0.271 165 L C 0.549 177.472 176.870 0.088 0.000 1.169 165 L CA -0.257 54.651 54.840 0.114 0.000 0.836 165 L CB 1.313 43.451 42.059 0.132 0.000 1.112 165 L HN 0.325 nan 8.230 nan 0.000 0.465 166 V N 1.391 121.350 119.914 0.074 0.000 3.237 166 V HA 0.209 4.287 4.120 -0.070 0.000 0.305 166 V C -2.227 173.909 176.094 0.070 0.000 1.096 166 V CA -1.639 60.693 62.300 0.053 0.000 1.130 166 V CB -0.478 31.366 31.823 0.036 0.000 1.048 166 V HN 0.592 nan 8.190 nan 0.000 0.484 167 P HA 0.332 nan 4.420 nan 0.000 0.268 167 P C 0.873 178.216 177.300 0.071 0.000 1.204 167 P CA 1.577 64.709 63.100 0.054 0.000 0.768 167 P CB 0.693 32.413 31.700 0.033 0.000 0.842 168 G N 1.686 110.535 108.800 0.081 0.000 2.176 168 G HA2 -0.167 3.751 3.960 -0.070 0.000 0.253 168 G HA3 -0.167 3.751 3.960 -0.070 0.000 0.253 168 G C 0.631 175.693 174.900 0.270 0.000 0.979 168 G CA -0.155 45.028 45.100 0.137 0.000 0.641 168 G HN 0.887 nan 8.290 nan 0.000 0.530 169 G N -0.584 108.338 108.800 0.204 0.000 2.634 169 G HA2 0.573 4.491 3.960 -0.070 0.000 0.255 169 G HA3 0.573 4.491 3.960 -0.070 0.000 0.255 169 G C 0.022 175.057 174.900 0.225 0.000 1.205 169 G CA -0.411 44.796 45.100 0.178 0.000 0.884 169 G HN 0.543 nan 8.290 nan 0.000 0.549 170 R N -0.866 119.697 120.500 0.104 0.000 2.621 170 R HA 0.416 4.714 4.340 -0.070 0.000 0.292 170 R C -1.665 174.643 176.300 0.014 0.000 0.969 170 R CA -0.669 55.447 56.100 0.028 0.000 0.887 170 R CB 2.337 32.575 30.300 -0.103 0.000 1.180 170 R HN 0.413 nan 8.270 nan 0.000 0.450 171 F N 4.125 123.896 119.950 -0.297 0.000 2.467 171 F HA 0.584 5.073 4.527 -0.064 0.000 0.336 171 F C -1.225 174.314 175.800 -0.435 0.000 1.123 171 F CA -1.291 56.460 58.000 -0.415 0.000 0.964 171 F CB 0.910 39.514 39.000 -0.661 0.000 1.136 171 F HN 0.352 nan 8.300 nan 0.000 0.447 172 I N 4.952 125.068 120.570 -0.756 0.000 2.447 172 I HA 0.351 4.479 4.170 -0.070 0.000 0.287 172 I C -0.649 174.966 176.117 -0.836 0.000 1.023 172 I CA -0.654 60.206 61.300 -0.734 0.000 1.083 172 I CB 2.000 39.765 38.000 -0.392 0.000 1.245 172 I HN 0.593 nan 8.210 nan 0.000 0.434 173 S N 6.797 122.026 115.700 -0.785 0.000 2.482 173 S HA 0.800 5.228 4.470 -0.070 0.000 0.303 173 S C -0.863 173.648 174.600 -0.149 0.000 1.091 173 S CA -0.525 57.373 58.200 -0.503 0.000 1.057 173 S CB 1.125 63.981 63.200 -0.575 0.000 1.031 173 S HN 0.461 nan 8.310 nan 0.000 0.485 174 M N 3.376 122.913 119.600 -0.105 0.000 2.197 174 M HA 0.553 4.991 4.480 -0.070 0.000 0.301 174 M C -0.357 175.970 176.300 0.046 0.000 0.987 174 M CA 0.038 55.319 55.300 -0.032 0.000 0.921 174 M CB 1.967 34.402 32.600 -0.275 0.000 1.569 174 M HN 0.747 nan 8.290 nan 0.000 0.431 175 T N -0.348 114.223 114.554 0.028 0.000 2.840 175 T HA 0.445 4.753 4.350 -0.070 0.000 0.317 175 T C 0.410 174.860 174.700 -0.418 0.000 1.401 175 T CA -0.139 61.801 62.100 -0.267 0.000 1.028 175 T CB 0.927 69.773 68.868 -0.036 0.000 1.317 175 T HN 0.666 nan 8.240 nan 0.000 0.495 176 S N 1.166 116.326 115.700 -0.900 0.000 2.562 176 S HA 0.381 4.809 4.470 -0.070 0.000 0.221 176 S C 1.004 175.638 174.600 0.057 0.000 0.975 176 S CA 0.196 58.200 58.200 -0.327 0.000 0.918 176 S CB -0.238 62.720 63.200 -0.403 0.000 0.772 176 S HN 1.055 nan 8.310 nan 0.000 0.531 177 A N 1.755 124.571 122.820 -0.006 0.000 2.347 177 A HA 0.737 5.015 4.320 -0.070 0.000 0.287 177 A C 0.651 178.153 177.584 -0.137 0.000 1.199 177 A CA -0.234 51.818 52.037 0.024 0.000 0.851 177 A CB -0.209 18.770 19.000 -0.034 0.000 1.118 177 A HN 0.691 nan 8.150 nan 0.000 0.525 178 A N 4.462 127.068 122.820 -0.356 0.000 2.346 178 A HA 0.572 4.850 4.320 -0.070 0.000 0.252 178 A C -1.285 175.914 177.584 -0.641 0.000 1.089 178 A CA -1.224 50.223 52.037 -0.984 0.000 0.797 178 A CB -0.192 18.294 19.000 -0.857 0.000 1.047 178 A HN 0.577 nan 8.150 nan 0.000 0.494 179 P HA -0.210 nan 4.420 nan 0.000 0.217 179 P C 0.963 178.098 177.300 -0.274 0.000 1.148 179 P CA 1.916 64.819 63.100 -0.328 0.000 0.828 179 P CB -0.286 31.179 31.700 -0.391 0.000 0.783 180 H N -3.163 115.740 119.070 -0.279 0.000 2.545 180 H HA 0.030 4.545 4.556 -0.067 0.000 0.282 180 H C 0.936 176.090 175.328 -0.289 0.000 1.020 180 H CA 0.536 56.437 56.048 -0.245 0.000 1.243 180 H CB -0.627 29.015 29.762 -0.200 0.000 1.377 180 H HN 0.154 nan 8.280 nan 0.000 0.581 181 F N 0.791 120.729 119.950 -0.021 0.000 2.514 181 F HA 0.216 4.700 4.527 -0.071 0.000 0.281 181 F C 2.590 178.326 175.800 -0.108 0.000 1.060 181 F CA -0.006 57.944 58.000 -0.083 0.000 1.397 181 F CB -0.008 38.893 39.000 -0.165 0.000 1.129 181 F HN 0.040 nan 8.300 nan 0.000 0.620 182 R N 0.218 120.689 120.500 -0.048 0.000 2.189 182 R HA 0.094 4.392 4.340 -0.070 0.000 0.203 182 R C 1.799 177.815 176.300 -0.473 0.000 1.012 182 R CA 1.260 57.177 56.100 -0.304 0.000 1.015 182 R CB -0.995 28.944 30.300 -0.602 0.000 0.938 182 R HN 0.081 nan 8.270 nan 0.000 0.472 183 T N 1.763 116.153 114.554 -0.274 0.000 2.720 183 T HA -0.180 4.128 4.350 -0.070 0.000 0.268 183 T C 1.553 176.213 174.700 -0.067 0.000 1.037 183 T CA 1.781 63.798 62.100 -0.139 0.000 1.144 183 T CB -0.221 68.645 68.868 -0.004 0.000 0.864 183 T HN 0.453 nan 8.240 nan 0.000 0.444 184 R N 0.795 121.245 120.500 -0.083 0.000 2.117 184 R HA -0.172 4.126 4.340 -0.070 0.000 0.243 184 R C 2.005 178.238 176.300 -0.112 0.000 1.143 184 R CA 1.749 57.792 56.100 -0.094 0.000 0.968 184 R CB -0.865 29.350 30.300 -0.142 0.000 0.863 184 R HN 0.503 nan 8.270 nan 0.000 0.444 185 H N -0.194 118.834 119.070 -0.069 0.000 2.363 185 H HA -0.074 4.439 4.556 -0.071 0.000 0.301 185 H C 1.645 177.147 175.328 0.289 0.000 1.074 185 H CA 1.530 57.591 56.048 0.021 0.000 1.354 185 H CB -0.179 29.493 29.762 -0.150 0.000 1.397 185 H HN 0.274 nan 8.280 nan 0.000 0.516 186 Y N 0.440 120.929 120.300 0.314 0.000 2.475 186 Y HA 0.221 4.731 4.550 -0.065 0.000 0.289 186 Y C 1.833 178.070 175.900 0.561 0.000 1.121 186 Y CA -0.073 58.295 58.100 0.446 0.000 1.257 186 Y CB -0.241 38.351 38.460 0.220 0.000 1.026 186 Y HN 0.041 nan 8.280 nan 0.000 0.555 187 A N 1.157 124.250 122.820 0.454 0.000 3.202 187 A HA 0.245 4.523 4.320 -0.070 0.000 0.258 187 A C -0.010 177.674 177.584 0.166 0.000 1.572 187 A CA -0.367 51.856 52.037 0.309 0.000 1.241 187 A CB -0.684 18.433 19.000 0.195 0.000 1.127 187 A HN 0.039 nan 8.150 nan 0.000 0.648 188 Q N 0.230 120.085 119.800 0.091 0.000 2.307 188 Q HA 0.493 4.792 4.340 -0.070 0.000 0.262 188 Q C 1.043 176.854 176.000 -0.314 0.000 0.961 188 Q CA 0.205 55.874 55.803 -0.223 0.000 0.882 188 Q CB 1.689 30.036 28.738 -0.652 0.000 1.264 188 Q HN 0.456 nan 8.270 nan 0.000 0.446 189 A N 3.035 125.767 122.820 -0.147 0.000 1.940 189 A HA -0.242 4.036 4.320 -0.070 0.000 0.219 189 A C 1.572 179.047 177.584 -0.180 0.000 1.176 189 A CA 1.846 53.816 52.037 -0.113 0.000 0.631 189 A CB -0.817 18.161 19.000 -0.037 0.000 0.814 189 A HN 0.815 nan 8.150 nan 0.000 0.446 190 Y N -2.624 117.460 120.300 -0.361 0.000 2.571 190 Y HA -0.068 4.443 4.550 -0.066 0.000 0.294 190 Y C 1.634 177.338 175.900 -0.328 0.000 1.141 190 Y CA 0.720 58.637 58.100 -0.304 0.000 1.308 190 Y CB -0.516 37.787 38.460 -0.262 0.000 1.002 190 Y HN 0.273 nan 8.280 nan 0.000 0.551 191 Y N 1.657 121.384 120.300 -0.954 0.000 2.421 191 Y HA 0.156 4.664 4.550 -0.070 0.000 0.292 191 Y C 2.196 177.531 175.900 -0.942 0.000 1.136 191 Y CA 0.295 57.611 58.100 -1.307 0.000 1.255 191 Y CB -0.879 36.295 38.460 -2.144 0.000 0.991 191 Y HN 0.321 nan 8.280 nan 0.000 0.552 192 G N -0.652 107.883 108.800 -0.442 0.000 2.182 192 G HA2 -0.233 3.685 3.960 -0.070 0.000 0.248 192 G HA3 -0.233 3.685 3.960 -0.070 0.000 0.248 192 G C -0.513 174.400 174.900 0.022 0.000 1.042 192 G CA 0.152 45.157 45.100 -0.159 0.000 0.775 192 G HN 0.438 nan 8.290 nan 0.000 0.501 193 W N -0.039 121.302 121.300 0.068 0.000 3.033 193 W HA 0.833 5.460 4.660 -0.056 0.000 0.336 193 W C 0.261 176.829 176.519 0.080 0.000 1.173 193 W CA -1.909 55.477 57.345 0.069 0.000 1.185 193 W CB 0.188 29.707 29.460 0.100 0.000 1.425 193 W HN 0.728 nan 8.180 nan 0.000 0.536 194 S N 1.361 117.281 115.700 0.366 0.000 2.634 194 S HA 0.753 5.181 4.470 -0.070 0.000 0.261 194 S C -0.913 173.836 174.600 0.247 0.000 1.271 194 S CA -0.502 57.857 58.200 0.265 0.000 0.985 194 S CB 1.298 64.601 63.200 0.171 0.000 0.968 194 S HN 1.000 nan 8.310 nan 0.000 0.568 195 L N 0.409 121.749 121.223 0.195 0.000 2.476 195 L HA 0.601 4.899 4.340 -0.070 0.000 0.269 195 L C -0.688 176.272 176.870 0.149 0.000 0.965 195 L CA -0.303 54.634 54.840 0.162 0.000 0.845 195 L CB 1.758 43.968 42.059 0.251 0.000 1.259 195 L HN 0.824 nan 8.230 nan 0.000 0.403 196 R N 2.732 123.301 120.500 0.116 0.000 2.892 196 R HA 0.582 4.880 4.340 -0.070 0.000 0.265 196 R C -1.448 174.932 176.300 0.134 0.000 1.025 196 R CA -0.944 55.218 56.100 0.104 0.000 0.982 196 R CB 2.166 32.487 30.300 0.034 0.000 1.185 196 R HN 0.762 nan 8.270 nan 0.000 0.484 197 H N -0.121 118.928 119.070 -0.035 0.000 2.894 197 H HA 0.655 5.172 4.556 -0.065 0.000 0.367 197 H C -2.080 173.165 175.328 -0.139 0.000 1.144 197 H CA -0.415 55.532 56.048 -0.168 0.000 1.180 197 H CB 2.266 31.916 29.762 -0.186 0.000 1.758 197 H HN 0.762 nan 8.280 nan 0.000 0.541 198 A N 2.582 124.905 122.820 -0.827 0.000 2.556 198 A HA 0.584 4.862 4.320 -0.070 0.000 0.294 198 A C -0.469 176.709 177.584 -0.676 0.000 1.091 198 A CA -0.317 51.329 52.037 -0.651 0.000 0.704 198 A CB 1.535 20.365 19.000 -0.283 0.000 1.300 198 A HN 0.766 nan 8.150 nan 0.000 0.406 199 T N -1.137 113.190 114.554 -0.379 0.000 2.945 199 T HA 0.820 5.128 4.350 -0.070 0.000 0.286 199 T C -0.468 174.299 174.700 0.111 0.000 1.025 199 T CA -0.236 61.745 62.100 -0.198 0.000 1.039 199 T CB 1.188 69.934 68.868 -0.203 0.000 1.068 199 T HN 1.728 nan 8.240 nan 0.000 0.497 200 Y N -1.581 118.769 120.300 0.083 0.000 2.764 200 Y HA 0.684 5.199 4.550 -0.059 0.000 0.331 200 Y C 0.380 176.349 175.900 0.114 0.000 1.280 200 Y CA -0.603 57.635 58.100 0.230 0.000 1.065 200 Y CB 0.469 39.039 38.460 0.183 0.000 1.319 200 Y HN 1.364 nan 8.280 nan 0.000 0.453 201 G N 0.686 109.567 108.800 0.135 0.000 2.569 201 G HA2 -0.210 3.708 3.960 -0.070 0.000 0.259 201 G HA3 -0.210 3.708 3.960 -0.070 0.000 0.259 201 G C -0.282 174.320 174.900 -0.497 0.000 1.263 201 G CA -0.240 44.836 45.100 -0.041 0.000 0.928 201 G HN 1.488 nan 8.290 nan 0.000 0.572 202 S N 1.183 116.492 115.700 -0.651 0.000 2.629 202 S HA 0.440 4.868 4.470 -0.070 0.000 0.302 202 S C 1.778 175.997 174.600 -0.635 0.000 1.244 202 S CA 1.571 59.403 58.200 -0.613 0.000 1.098 202 S CB -0.640 62.220 63.200 -0.567 0.000 0.858 202 S HN 2.653 nan 8.310 nan 0.000 0.502 203 G N 4.970 113.479 108.800 -0.484 0.000 2.269 203 G HA2 -0.307 3.611 3.960 -0.070 0.000 0.277 203 G HA3 -0.307 3.611 3.960 -0.070 0.000 0.277 203 G C 0.372 175.114 174.900 -0.264 0.000 1.008 203 G CA 0.211 45.102 45.100 -0.348 0.000 0.774 203 G HN 1.128 nan 8.290 nan 0.000 0.511 204 F N -2.459 117.327 119.950 -0.273 0.000 3.079 204 F HA -0.226 4.258 4.527 -0.073 0.000 0.274 204 F C 1.347 176.927 175.800 -0.368 0.000 0.940 204 F CA 1.545 59.377 58.000 -0.281 0.000 0.932 204 F CB -2.362 36.538 39.000 -0.166 0.000 0.891 204 F HN 0.533 nan 8.300 nan 0.000 0.722 205 H N -2.385 116.444 119.070 -0.402 0.000 2.652 205 H HA 0.400 4.914 4.556 -0.070 0.000 0.274 205 H C 0.677 175.759 175.328 -0.411 0.000 1.021 205 H CA -0.183 55.651 56.048 -0.357 0.000 1.187 205 H CB 0.182 29.780 29.762 -0.273 0.000 1.505 205 H HN 0.057 nan 8.280 nan 0.000 0.530 206 F N 0.850 120.454 119.950 -0.575 0.000 2.403 206 F HA 0.524 5.006 4.527 -0.074 0.000 0.326 206 F C 0.566 175.831 175.800 -0.891 0.000 1.081 206 F CA -1.392 56.163 58.000 -0.742 0.000 1.041 206 F CB 0.831 39.206 39.000 -1.042 0.000 1.234 206 F HN 0.249 nan 8.300 nan 0.000 0.503 207 H N 2.268 121.333 119.070 -0.008 0.000 2.589 207 H HA 0.444 4.957 4.556 -0.072 0.000 0.351 207 H C -1.176 174.208 175.328 0.093 0.000 1.074 207 H CA -0.663 55.410 56.048 0.041 0.000 1.203 207 H CB 2.648 32.477 29.762 0.111 0.000 1.558 207 H HN 0.515 nan 8.280 nan 0.000 0.522 208 L N 4.073 125.302 121.223 0.011 0.000 2.313 208 L HA 0.393 4.691 4.340 -0.070 0.000 0.283 208 L C -1.423 175.269 176.870 -0.296 0.000 1.013 208 L CA -0.692 54.099 54.840 -0.082 0.000 0.816 208 L CB 0.735 42.721 42.059 -0.123 0.000 1.236 208 L HN 0.464 nan 8.230 nan 0.000 0.419 209 Y N 5.310 125.577 120.300 -0.054 0.000 2.335 209 Y HA 0.542 5.051 4.550 -0.069 0.000 0.338 209 Y C -0.517 175.187 175.900 -0.325 0.000 0.977 209 Y CA -0.745 57.300 58.100 -0.091 0.000 1.114 209 Y CB 1.917 40.380 38.460 0.005 0.000 1.182 209 Y HN 0.419 nan 8.280 nan 0.000 0.463 210 L N 5.016 126.165 121.223 -0.124 0.000 2.325 210 L HA 0.656 4.954 4.340 -0.070 0.000 0.281 210 L C -1.332 175.406 176.870 -0.220 0.000 1.004 210 L CA -1.024 53.683 54.840 -0.222 0.000 0.823 210 L CB 1.100 43.068 42.059 -0.152 0.000 1.236 210 L HN 0.676 nan 8.230 nan 0.000 0.415 211 M N 5.185 124.565 119.600 -0.366 0.000 2.253 211 M HA 0.389 4.827 4.480 -0.070 0.000 0.314 211 M C -1.172 175.065 176.300 -0.104 0.000 1.019 211 M CA -0.257 54.802 55.300 -0.402 0.000 0.932 211 M CB 1.623 33.518 32.600 -1.175 0.000 1.606 211 M HN 0.583 nan 8.290 nan 0.000 0.430 212 H N 3.472 122.534 119.070 -0.012 0.000 2.638 212 H HA 0.370 4.908 4.556 -0.030 0.000 0.317 212 H C -0.850 174.594 175.328 0.193 0.000 1.006 212 H CA -0.784 55.305 56.048 0.068 0.000 1.222 212 H CB 1.161 30.948 29.762 0.042 0.000 1.419 212 H HN 0.586 nan 8.280 nan 0.000 0.489 213 K N 2.707 123.298 120.400 0.318 0.000 2.448 213 K HA 0.087 4.365 4.320 -0.070 0.000 0.278 213 K C 0.841 177.397 176.600 -0.074 0.000 1.009 213 K CA 1.203 57.612 56.287 0.203 0.000 0.995 213 K CB 0.855 33.490 32.500 0.225 0.000 0.917 213 K HN 1.017 nan 8.250 nan 0.000 0.481 214 G N 1.792 110.574 108.800 -0.030 0.000 2.259 214 G HA2 -0.207 3.711 3.960 -0.070 0.000 0.217 214 G HA3 -0.207 3.711 3.960 -0.070 0.000 0.217 214 G C 0.503 175.361 174.900 -0.069 0.000 1.001 214 G CA -0.293 44.755 45.100 -0.088 0.000 0.627 214 G HN 0.865 nan 8.290 nan 0.000 0.501 215 G N -0.080 108.692 108.800 -0.046 0.000 2.588 215 G HA2 0.543 4.461 3.960 -0.070 0.000 0.281 215 G HA3 0.543 4.461 3.960 -0.070 0.000 0.281 215 G C -0.261 174.686 174.900 0.079 0.000 1.236 215 G CA -0.160 44.956 45.100 0.026 0.000 0.969 215 G HN 0.303 nan 8.290 nan 0.000 0.504 216 K N -0.558 119.893 120.400 0.085 0.000 2.328 216 K HA 0.420 4.698 4.320 -0.070 0.000 0.246 216 K C -0.443 176.226 176.600 0.115 0.000 0.955 216 K CA -0.631 55.707 56.287 0.086 0.000 0.817 216 K CB 2.490 35.023 32.500 0.055 0.000 1.208 216 K HN 0.290 nan 8.250 nan 0.000 0.432 217 L N 1.218 122.512 121.223 0.118 0.000 2.418 217 L HA 0.214 4.512 4.340 -0.070 0.000 0.265 217 L C 1.078 178.002 176.870 0.090 0.000 1.143 217 L CA -0.369 54.547 54.840 0.128 0.000 0.809 217 L CB 1.008 43.149 42.059 0.137 0.000 1.124 217 L HN 0.721 nan 8.230 nan 0.000 0.456 218 S N 0.600 116.354 115.700 0.090 0.000 2.614 218 S HA 0.168 4.596 4.470 -0.070 0.000 0.265 218 S C 1.074 175.709 174.600 0.058 0.000 1.303 218 S CA -0.903 57.337 58.200 0.067 0.000 1.000 218 S CB 1.412 64.652 63.200 0.067 0.000 0.935 218 S HN 0.335 nan 8.310 nan 0.000 0.551 219 V N 1.971 121.911 119.914 0.044 0.000 2.407 219 V HA -0.176 3.902 4.120 -0.070 0.000 0.248 219 V C 2.976 179.093 176.094 0.038 0.000 1.055 219 V CA 2.292 64.614 62.300 0.036 0.000 1.049 219 V CB -1.877 29.962 31.823 0.027 0.000 0.662 219 V HN 1.016 nan 8.190 nan 0.000 0.455 220 A N -0.617 122.228 122.820 0.041 0.000 1.883 220 A HA -0.334 3.944 4.320 -0.070 0.000 0.217 220 A C 2.187 179.801 177.584 0.051 0.000 1.186 220 A CA 2.265 54.327 52.037 0.041 0.000 0.624 220 A CB -0.540 18.485 19.000 0.042 0.000 0.822 220 A HN 0.623 nan 8.150 nan 0.000 0.444 221 Q N -0.535 119.305 119.800 0.067 0.000 2.050 221 Q HA -0.091 4.207 4.340 -0.070 0.000 0.202 221 Q C 2.134 178.180 176.000 0.075 0.000 0.980 221 Q CA 1.519 57.373 55.803 0.085 0.000 0.840 221 Q CB -0.346 28.464 28.738 0.121 0.000 0.898 221 Q HN 0.678 nan 8.270 nan 0.000 0.424 222 L N 0.163 121.424 121.223 0.065 0.000 2.042 222 L HA -0.228 4.070 4.340 -0.070 0.000 0.210 222 L C 2.504 179.394 176.870 0.034 0.000 1.076 222 L CA 0.990 55.858 54.840 0.048 0.000 0.749 222 L CB -0.624 41.458 42.059 0.038 0.000 0.893 222 L HN 0.254 nan 8.230 nan 0.000 0.432 223 A N 0.158 122.996 122.820 0.031 0.000 1.908 223 A HA -0.181 4.097 4.320 -0.070 0.000 0.218 223 A C 2.199 179.797 177.584 0.024 0.000 1.181 223 A CA 1.593 53.644 52.037 0.023 0.000 0.627 223 A CB -0.663 18.350 19.000 0.022 0.000 0.818 223 A HN 0.353 nan 8.150 nan 0.000 0.445 224 L N -0.581 120.661 121.223 0.032 0.000 2.056 224 L HA -0.048 4.250 4.340 -0.070 0.000 0.207 224 L C 2.824 179.703 176.870 0.015 0.000 1.078 224 L CA 1.270 56.127 54.840 0.029 0.000 0.749 224 L CB -0.838 41.243 42.059 0.036 0.000 0.901 224 L HN 0.421 nan 8.230 nan 0.000 0.433 225 G N -0.406 108.410 108.800 0.027 0.000 2.422 225 G HA2 -0.242 3.676 3.960 -0.070 0.000 0.218 225 G HA3 -0.242 3.676 3.960 -0.070 0.000 0.218 225 G C 1.726 176.630 174.900 0.008 0.000 1.146 225 G CA 0.726 45.839 45.100 0.022 0.000 0.769 225 G HN 0.461 nan 8.290 nan 0.000 0.547 226 A N -0.283 122.542 122.820 0.010 0.000 2.125 226 A HA 0.193 4.471 4.320 -0.070 0.000 0.219 226 A C 2.507 180.093 177.584 0.003 0.000 1.156 226 A CA 2.267 54.307 52.037 0.004 0.000 0.671 226 A CB -0.622 18.381 19.000 0.005 0.000 0.794 226 A HN 0.610 nan 8.150 nan 0.000 0.459 227 Q N 0.079 119.881 119.800 0.003 0.000 2.297 227 Q HA 0.107 4.405 4.340 -0.070 0.000 0.204 227 Q C 1.872 177.872 176.000 0.000 0.000 0.962 227 Q CA 1.607 57.413 55.803 0.006 0.000 0.879 227 Q CB -1.023 27.724 28.738 0.016 0.000 0.947 227 Q HN 1.212 nan 8.270 nan 0.000 0.462 228 I N -5.573 114.988 120.570 -0.015 0.000 4.032 228 I HA 0.440 4.568 4.170 -0.070 0.000 0.313 228 I C 0.649 176.775 176.117 0.014 0.000 1.272 228 I CA -0.130 61.163 61.300 -0.012 0.000 1.307 228 I CB 0.650 38.607 38.000 -0.072 0.000 1.155 228 I HN 0.174 nan 8.210 nan 0.000 0.431 229 L N 0.000 121.231 121.223 0.013 0.000 2.949 229 L HA 0.000 4.298 4.340 -0.070 0.000 0.249 229 L CA 0.000 54.850 54.840 0.017 0.000 0.813 229 L CB 0.000 42.080 42.059 0.036 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502