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 3ez4_1_H DATA FIRST_RESID 0 DATA SEQUENCE HMVTVPKLQA MREAGEKIAM LTSYDASFAA LLDRANVDVQ LIGDSLGNVL DATA SEQUENCE QGQATTLPVT LDDIAYHTAC VARAQPRGLV VADLPFGTYG TPADAFASAV DATA SEQUENCE KLMRAGAQMV KLEGGEWLAE TVRFLVERAV PVCAHVGLXX XXXXXXXXXX DATA SEQUENCE XXGKTEAGAA QLLRDARAVE EAGAQLIVLE AVPTLVAAEV TRELSIPTIG DATA SEQUENCE IGAGAECSGQ VLVLHDMLGV FXXXRPRFVK DFMQGQPSIF AAVEAYVRAV DATA SEQUENCE KDGSFPGPEH SF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.001 0.000 0.993 0 H CA 0.000 56.050 56.048 0.004 0.000 1.023 0 H CB 0.000 29.765 29.762 0.005 0.000 1.292 1 M N 2.715 122.276 119.600 -0.064 0.000 3.174 1 M HA 0.005 4.484 4.480 -0.001 0.000 0.346 1 M C -0.629 175.596 176.300 -0.125 0.000 1.802 1 M CA 0.385 55.612 55.300 -0.122 0.000 1.477 1 M CB -0.357 32.207 32.600 -0.059 0.000 1.909 1 M HN 0.221 nan 8.290 nan 0.000 0.476 2 V N 5.297 125.088 119.914 -0.204 0.000 2.439 2 V HA 0.261 4.380 4.120 -0.001 0.000 0.271 2 V C 0.741 176.782 176.094 -0.087 0.000 1.040 2 V CA -0.184 62.035 62.300 -0.134 0.000 1.002 2 V CB 0.082 31.808 31.823 -0.161 0.000 1.000 2 V HN 0.862 nan 8.190 nan 0.000 0.477 3 T N 1.620 116.142 114.554 -0.054 0.000 2.937 3 T HA 0.502 4.851 4.350 -0.001 0.000 0.283 3 T C 1.121 175.804 174.700 -0.029 0.000 1.012 3 T CA -0.621 61.456 62.100 -0.038 0.000 0.997 3 T CB 1.698 70.549 68.868 -0.029 0.000 1.136 3 T HN 0.071 nan 8.240 nan 0.000 0.551 4 V N 1.447 121.348 119.914 -0.023 0.000 2.287 4 V HA -0.056 4.063 4.120 -0.001 0.000 0.248 4 V C -0.603 175.481 176.094 -0.016 0.000 1.053 4 V CA 1.584 63.873 62.300 -0.019 0.000 1.027 4 V CB -1.824 29.989 31.823 -0.016 0.000 0.646 4 V HN 0.739 nan 8.190 nan 0.000 0.447 5 P HA -0.152 nan 4.420 nan 0.000 0.218 5 P C 1.582 178.875 177.300 -0.011 0.000 1.149 5 P CA 1.229 64.321 63.100 -0.012 0.000 0.817 5 P CB -0.006 31.687 31.700 -0.011 0.000 0.785 6 K N 0.298 120.690 120.400 -0.013 0.000 2.097 6 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 6 K C 1.905 178.501 176.600 -0.007 0.000 1.050 6 K CA 1.303 57.585 56.287 -0.009 0.000 0.938 6 K CB -1.281 31.212 32.500 -0.012 0.000 0.718 6 K HN 0.069 nan 8.250 nan 0.000 0.442 7 L N 0.373 121.590 121.223 -0.010 0.000 2.083 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 7 L C 2.606 179.471 176.870 -0.008 0.000 1.083 7 L CA 1.553 56.388 54.840 -0.008 0.000 0.752 7 L CB -0.557 41.496 42.059 -0.011 0.000 0.899 7 L HN 0.322 nan 8.230 nan 0.000 0.433 8 Q N 0.395 120.190 119.800 -0.010 0.000 2.084 8 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 8 Q C 2.201 178.196 176.000 -0.008 0.000 0.978 8 Q CA 2.087 57.885 55.803 -0.009 0.000 0.844 8 Q CB -0.252 28.480 28.738 -0.010 0.000 0.898 8 Q HN 0.422 nan 8.270 nan 0.000 0.426 9 A N -0.075 122.741 122.820 -0.006 0.000 1.933 9 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 9 A C 2.107 179.688 177.584 -0.004 0.000 1.175 9 A CA 1.655 53.689 52.037 -0.005 0.000 0.628 9 A CB -0.551 18.447 19.000 -0.003 0.000 0.814 9 A HN 0.514 nan 8.150 nan 0.000 0.444 10 M N -1.201 118.398 119.600 -0.003 0.000 2.086 10 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 10 M C 2.392 178.688 176.300 -0.006 0.000 1.067 10 M CA 2.047 57.345 55.300 -0.003 0.000 1.116 10 M CB -0.335 32.265 32.600 -0.001 0.000 1.348 10 M HN 0.563 nan 8.290 nan 0.000 0.407 11 R N 0.590 121.086 120.500 -0.008 0.000 2.073 11 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 11 R C 1.869 178.164 176.300 -0.009 0.000 1.134 11 R CA 1.613 57.708 56.100 -0.009 0.000 0.952 11 R CB -0.131 30.163 30.300 -0.011 0.000 0.850 11 R HN 0.227 nan 8.270 nan 0.000 0.433 12 E N 0.651 120.846 120.200 -0.007 0.000 2.077 12 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 12 E C 1.795 178.391 176.600 -0.006 0.000 0.989 12 E CA 1.495 57.891 56.400 -0.007 0.000 0.800 12 E CB -0.344 29.352 29.700 -0.006 0.000 0.746 12 E HN 0.535 nan 8.360 nan 0.000 0.452 13 A N -0.014 122.803 122.820 -0.005 0.000 2.206 13 A HA 0.220 4.539 4.320 -0.001 0.000 0.211 13 A C 1.704 179.285 177.584 -0.006 0.000 1.158 13 A CA 1.118 53.153 52.037 -0.005 0.000 0.761 13 A CB -0.451 18.547 19.000 -0.004 0.000 0.801 13 A HN 0.284 nan 8.150 nan 0.000 0.473 14 G N -0.637 108.159 108.800 -0.008 0.000 2.160 14 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.251 14 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.251 14 G C -0.026 174.867 174.900 -0.011 0.000 1.008 14 G CA 0.456 45.551 45.100 -0.009 0.000 0.724 14 G HN 0.719 nan 8.290 nan 0.000 0.514 15 E N 0.773 120.967 120.200 -0.010 0.000 2.152 15 E HA 0.303 4.653 4.350 -0.001 0.000 0.285 15 E C 0.323 176.913 176.600 -0.016 0.000 1.043 15 E CA -0.778 55.614 56.400 -0.012 0.000 0.839 15 E CB 0.339 30.034 29.700 -0.008 0.000 1.069 15 E HN 0.042 nan 8.360 nan 0.000 0.399 16 K N 3.827 124.214 120.400 -0.023 0.000 2.401 16 K HA 0.160 4.479 4.320 -0.001 0.000 0.278 16 K C 0.141 176.724 176.600 -0.029 0.000 1.018 16 K CA 0.035 56.306 56.287 -0.028 0.000 0.981 16 K CB 0.408 32.886 32.500 -0.036 0.000 0.933 16 K HN 0.531 nan 8.250 nan 0.000 0.477 17 I N 2.090 122.648 120.570 -0.020 0.000 2.352 17 I HA 0.098 4.267 4.170 -0.001 0.000 0.290 17 I C 0.364 176.474 176.117 -0.012 0.000 1.036 17 I CA -0.362 60.933 61.300 -0.009 0.000 1.336 17 I CB 1.185 39.185 38.000 -0.001 0.000 1.407 17 I HN 0.467 nan 8.210 nan 0.000 0.497 18 A N 8.451 131.264 122.820 -0.013 0.000 2.249 18 A HA 0.661 4.980 4.320 -0.001 0.000 0.314 18 A C -0.399 177.250 177.584 0.107 0.000 1.290 18 A CA -0.502 51.536 52.037 0.002 0.000 0.893 18 A CB 0.658 19.593 19.000 -0.107 0.000 1.165 18 A HN 0.798 nan 8.150 nan 0.000 0.530 19 M N 3.731 123.427 119.600 0.159 0.000 2.383 19 M HA 0.734 5.213 4.480 -0.001 0.000 0.325 19 M C -1.888 174.465 176.300 0.089 0.000 1.092 19 M CA -0.565 54.797 55.300 0.102 0.000 0.961 19 M CB 1.231 33.861 32.600 0.049 0.000 1.672 19 M HN 0.632 nan 8.290 nan 0.000 0.438 20 L N 2.521 123.731 121.223 -0.022 0.000 2.409 20 L HA 0.558 4.898 4.340 -0.001 0.000 0.262 20 L C -0.001 176.773 176.870 -0.160 0.000 0.992 20 L CA -0.940 53.812 54.840 -0.148 0.000 0.817 20 L CB 2.819 44.741 42.059 -0.229 0.000 1.350 20 L HN 0.810 nan 8.230 nan 0.000 0.411 21 T N -1.170 113.263 114.554 -0.202 0.000 2.860 21 T HA 0.449 4.798 4.350 -0.001 0.000 0.299 21 T C -0.084 174.283 174.700 -0.554 0.000 1.045 21 T CA -0.449 61.447 62.100 -0.339 0.000 1.071 21 T CB 1.614 70.331 68.868 -0.251 0.000 0.985 21 T HN 0.503 nan 8.240 nan 0.000 0.537 22 S N 0.872 116.055 115.700 -0.863 0.000 2.548 22 S HA 0.506 4.975 4.470 -0.001 0.000 0.278 22 S C -1.534 172.677 174.600 -0.648 0.000 1.150 22 S CA -0.788 57.043 58.200 -0.616 0.000 0.907 22 S CB 0.751 63.811 63.200 -0.234 0.000 1.108 22 S HN 0.769 nan 8.310 nan 0.000 0.459 23 Y N 1.717 122.059 120.300 0.070 0.000 2.666 23 Y HA 0.324 4.873 4.550 -0.001 0.000 0.260 23 Y C -0.057 175.961 175.900 0.197 0.000 1.089 23 Y CA -0.533 57.611 58.100 0.073 0.000 1.246 23 Y CB 0.512 38.912 38.460 -0.101 0.000 1.353 23 Y HN 0.724 nan 8.280 nan 0.000 0.558 24 D N -1.809 118.751 120.400 0.267 0.000 2.622 24 D HA 0.548 5.187 4.640 -0.001 0.000 0.255 24 D C 0.574 176.960 176.300 0.144 0.000 1.246 24 D CA -0.392 53.737 54.000 0.215 0.000 0.795 24 D CB 0.901 41.870 40.800 0.283 0.000 1.369 24 D HN -0.092 nan 8.370 nan 0.000 0.425 25 A N 0.405 123.272 122.820 0.078 0.000 1.969 25 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 25 A C 1.927 179.528 177.584 0.028 0.000 1.169 25 A CA 1.716 53.776 52.037 0.038 0.000 0.635 25 A CB -0.839 18.165 19.000 0.006 0.000 0.810 25 A HN 0.427 nan 8.150 nan 0.000 0.445 26 S N -0.829 114.880 115.700 0.015 0.000 2.345 26 S HA -0.050 4.419 4.470 -0.001 0.000 0.219 26 S C 1.589 176.105 174.600 -0.140 0.000 1.031 26 S CA 1.313 59.456 58.200 -0.095 0.000 0.984 26 S CB -0.500 62.591 63.200 -0.181 0.000 0.874 26 S HN 0.539 nan 8.310 nan 0.000 0.451 27 F N 1.994 121.956 119.950 0.019 0.000 2.171 27 F HA -0.049 4.478 4.527 -0.001 0.000 0.300 27 F C 2.508 178.307 175.800 -0.001 0.000 1.090 27 F CA 0.760 58.762 58.000 0.004 0.000 1.293 27 F CB -0.772 38.222 39.000 -0.008 0.000 1.013 27 F HN 0.176 nan 8.300 nan 0.000 0.486 28 A N -0.071 122.843 122.820 0.156 0.000 1.902 28 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 28 A C 2.423 180.048 177.584 0.069 0.000 1.181 28 A CA 1.701 53.790 52.037 0.086 0.000 0.623 28 A CB -1.257 17.776 19.000 0.055 0.000 0.818 28 A HN 0.301 nan 8.150 nan 0.000 0.443 29 A N -0.403 122.444 122.820 0.045 0.000 1.902 29 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 29 A C 2.224 179.839 177.584 0.052 0.000 1.181 29 A CA 1.524 53.579 52.037 0.030 0.000 0.623 29 A CB -0.613 18.383 19.000 -0.007 0.000 0.818 29 A HN 0.623 nan 8.150 nan 0.000 0.443 30 L N -0.917 120.340 121.223 0.056 0.000 2.027 30 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 30 L C 2.273 179.258 176.870 0.192 0.000 1.074 30 L CA 1.245 56.160 54.840 0.125 0.000 0.745 30 L CB -0.287 41.829 42.059 0.094 0.000 0.898 30 L HN 0.287 nan 8.230 nan 0.000 0.433 31 L N 0.170 121.483 121.223 0.150 0.000 2.043 31 L HA -0.310 4.029 4.340 -0.001 0.000 0.212 31 L C 2.180 179.122 176.870 0.119 0.000 1.075 31 L CA 2.129 57.035 54.840 0.111 0.000 0.752 31 L CB -1.073 41.030 42.059 0.073 0.000 0.891 31 L HN 0.382 nan 8.230 nan 0.000 0.432 32 D N -1.108 119.369 120.400 0.129 0.000 2.117 32 D HA -0.179 4.460 4.640 -0.001 0.000 0.198 32 D C 2.430 178.818 176.300 0.147 0.000 0.982 32 D CA 0.727 54.829 54.000 0.170 0.000 0.828 32 D CB 0.057 40.946 40.800 0.149 0.000 0.967 32 D HN 0.089 nan 8.370 nan 0.000 0.464 33 R N -0.220 120.367 120.500 0.144 0.000 2.127 33 R HA -0.047 4.292 4.340 -0.001 0.000 0.238 33 R C 1.718 178.178 176.300 0.267 0.000 1.134 33 R CA 1.326 57.523 56.100 0.162 0.000 0.975 33 R CB -0.164 30.205 30.300 0.115 0.000 0.865 33 R HN 0.145 nan 8.270 nan 0.000 0.447 34 A N 0.231 123.210 122.820 0.265 0.000 2.235 34 A HA 0.022 4.341 4.320 -0.001 0.000 0.208 34 A C 0.037 177.581 177.584 -0.066 0.000 1.172 34 A CA 0.672 52.736 52.037 0.044 0.000 0.786 34 A CB -0.467 18.454 19.000 -0.130 0.000 0.804 34 A HN 0.709 nan 8.150 nan 0.000 0.479 35 N N -1.724 116.913 118.700 -0.106 0.000 2.780 35 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 35 N C -0.480 174.995 175.510 -0.058 0.000 1.102 35 N CA 0.366 53.224 53.050 -0.320 0.000 0.697 35 N CB -1.753 36.507 38.487 -0.377 0.000 1.028 35 N HN 0.206 nan 8.380 nan 0.000 0.554 36 V N 0.968 120.925 119.914 0.072 0.000 2.540 36 V HA -0.082 4.038 4.120 -0.001 0.000 0.297 36 V C 1.420 177.648 176.094 0.224 0.000 1.024 36 V CA 0.501 62.873 62.300 0.118 0.000 1.105 36 V CB 0.827 32.703 31.823 0.088 0.000 0.938 36 V HN 0.271 nan 8.190 nan 0.000 0.482 37 D N 3.219 123.711 120.400 0.154 0.000 2.123 37 D HA -0.016 4.623 4.640 -0.001 0.000 0.200 37 D C 0.321 176.647 176.300 0.044 0.000 0.976 37 D CA 1.266 55.343 54.000 0.128 0.000 0.831 37 D CB 0.395 41.240 40.800 0.075 0.000 0.974 37 D HN 0.392 nan 8.370 nan 0.000 0.469 38 V N 0.978 120.915 119.914 0.038 0.000 2.733 38 V HA 0.234 4.353 4.120 -0.001 0.000 0.306 38 V C -0.673 175.422 176.094 0.001 0.000 1.084 38 V CA -0.827 61.477 62.300 0.006 0.000 0.905 38 V CB 2.441 34.265 31.823 0.002 0.000 1.010 38 V HN -0.118 nan 8.190 nan 0.000 0.424 39 Q N 3.404 123.193 119.800 -0.018 0.000 2.316 39 Q HA 0.664 5.003 4.340 -0.001 0.000 0.264 39 Q C -1.333 174.633 176.000 -0.056 0.000 0.987 39 Q CA -0.827 54.949 55.803 -0.045 0.000 0.852 39 Q CB 2.927 31.641 28.738 -0.040 0.000 1.287 39 Q HN 0.573 nan 8.270 nan 0.000 0.448 40 L N 3.734 124.904 121.223 -0.089 0.000 2.319 40 L HA 0.450 4.789 4.340 -0.001 0.000 0.281 40 L C -1.296 175.521 176.870 -0.088 0.000 1.005 40 L CA -0.439 54.364 54.840 -0.062 0.000 0.828 40 L CB 1.172 43.205 42.059 -0.042 0.000 1.227 40 L HN 0.545 nan 8.230 nan 0.000 0.415 41 I N 5.934 126.498 120.570 -0.010 0.000 2.260 41 I HA 0.421 4.591 4.170 -0.001 0.000 0.297 41 I C 1.041 177.251 176.117 0.154 0.000 1.143 41 I CA 0.352 61.698 61.300 0.078 0.000 1.271 41 I CB 0.270 38.348 38.000 0.130 0.000 1.461 41 I HN 0.726 nan 8.210 nan 0.000 0.530 42 G N 3.067 112.000 108.800 0.222 0.000 2.437 42 G HA2 0.286 4.246 3.960 -0.001 0.000 0.319 42 G HA3 0.286 4.246 3.960 -0.001 0.000 0.319 42 G C 0.587 175.609 174.900 0.203 0.000 1.158 42 G CA -0.476 44.743 45.100 0.200 0.000 0.899 42 G HN 0.661 nan 8.290 nan 0.000 0.502 43 D N -0.681 119.813 120.400 0.157 0.000 2.378 43 D HA -0.155 4.485 4.640 -0.001 0.000 0.227 43 D C 2.164 178.499 176.300 0.059 0.000 1.012 43 D CA 0.970 55.038 54.000 0.113 0.000 0.905 43 D CB -0.280 40.602 40.800 0.135 0.000 0.895 43 D HN 0.320 nan 8.370 nan 0.000 0.532 44 S N 0.961 116.710 115.700 0.081 0.000 2.420 44 S HA -0.280 4.189 4.470 -0.001 0.000 0.237 44 S C 2.057 176.575 174.600 -0.137 0.000 1.023 44 S CA 1.179 59.397 58.200 0.030 0.000 0.991 44 S CB -1.090 62.179 63.200 0.116 0.000 0.792 44 S HN 0.505 nan 8.310 nan 0.000 0.488 45 L N 1.287 122.350 121.223 -0.267 0.000 2.189 45 L HA 0.190 4.529 4.340 -0.001 0.000 0.214 45 L C 2.254 178.929 176.870 -0.324 0.000 1.097 45 L CA 1.689 56.166 54.840 -0.605 0.000 0.764 45 L CB -1.600 40.018 42.059 -0.735 0.000 0.900 45 L HN 0.236 nan 8.230 nan 0.000 0.436 46 G N 0.006 108.713 108.800 -0.155 0.000 2.422 46 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 46 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 46 G C 1.280 176.120 174.900 -0.101 0.000 1.146 46 G CA 1.163 46.208 45.100 -0.091 0.000 0.769 46 G HN 0.639 nan 8.290 nan 0.000 0.547 47 N N -0.073 118.562 118.700 -0.108 0.000 2.182 47 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 47 N C 2.296 177.716 175.510 -0.149 0.000 1.036 47 N CA 1.471 54.463 53.050 -0.096 0.000 0.850 47 N CB -0.162 38.287 38.487 -0.062 0.000 1.010 47 N HN 0.264 nan 8.380 nan 0.000 0.432 48 V N -0.944 118.825 119.914 -0.241 0.000 2.719 48 V HA 0.091 4.210 4.120 -0.001 0.000 0.252 48 V C 1.521 177.352 176.094 -0.438 0.000 1.065 48 V CA 1.202 63.294 62.300 -0.346 0.000 1.086 48 V CB -0.594 30.947 31.823 -0.469 0.000 0.700 48 V HN 0.218 nan 8.190 nan 0.000 0.467 49 L N -0.715 120.246 121.223 -0.437 0.000 2.349 49 L HA 0.173 4.512 4.340 -0.001 0.000 0.200 49 L C 2.708 179.482 176.870 -0.160 0.000 1.064 49 L CA 0.738 55.383 54.840 -0.325 0.000 0.821 49 L CB -0.402 41.409 42.059 -0.412 0.000 1.027 49 L HN 0.222 nan 8.230 nan 0.000 0.476 50 Q N 0.376 120.091 119.800 -0.141 0.000 2.424 50 Q HA 0.115 4.454 4.340 -0.001 0.000 0.204 50 Q C 1.158 177.125 176.000 -0.055 0.000 0.933 50 Q CA 0.612 56.375 55.803 -0.067 0.000 0.929 50 Q CB 0.442 29.152 28.738 -0.046 0.000 1.037 50 Q HN 0.591 nan 8.270 nan 0.000 0.511 51 G N 1.418 110.175 108.800 -0.071 0.000 2.160 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.251 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.251 51 G C -0.055 174.824 174.900 -0.036 0.000 1.008 51 G CA -0.030 45.041 45.100 -0.048 0.000 0.724 51 G HN 0.197 nan 8.290 nan 0.000 0.514 52 Q N -0.804 118.971 119.800 -0.041 0.000 2.260 52 Q HA 0.639 4.978 4.340 -0.001 0.000 0.242 52 Q C 1.507 177.489 176.000 -0.031 0.000 0.932 52 Q CA 0.101 55.886 55.803 -0.031 0.000 0.891 52 Q CB 1.279 30.000 28.738 -0.028 0.000 1.222 52 Q HN 0.537 nan 8.270 nan 0.000 0.453 53 A N 1.506 124.310 122.820 -0.027 0.000 2.014 53 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 53 A C 1.052 178.617 177.584 -0.032 0.000 1.163 53 A CA 1.683 53.704 52.037 -0.028 0.000 0.652 53 A CB -0.058 18.926 19.000 -0.025 0.000 0.808 53 A HN 0.781 nan 8.150 nan 0.000 0.449 54 T N -5.410 109.123 114.554 -0.035 0.000 2.864 54 T HA 0.434 4.783 4.350 -0.001 0.000 0.289 54 T C 0.618 175.297 174.700 -0.034 0.000 1.082 54 T CA 0.332 62.407 62.100 -0.042 0.000 1.009 54 T CB 1.261 70.091 68.868 -0.064 0.000 1.234 54 T HN 0.303 nan 8.240 nan 0.000 0.526 55 T N -0.835 113.701 114.554 -0.031 0.000 3.107 55 T HA 0.228 4.577 4.350 -0.001 0.000 0.249 55 T C 1.845 176.552 174.700 0.012 0.000 1.096 55 T CA -0.092 62.005 62.100 -0.004 0.000 1.012 55 T CB -0.586 68.294 68.868 0.020 0.000 0.977 55 T HN 0.497 nan 8.240 nan 0.000 0.527 56 L N 0.831 122.032 121.223 -0.036 0.000 2.131 56 L HA 0.048 4.388 4.340 -0.001 0.000 0.210 56 L C -0.408 176.513 176.870 0.085 0.000 1.092 56 L CA 1.056 55.881 54.840 -0.025 0.000 0.759 56 L CB -1.465 40.486 42.059 -0.179 0.000 0.903 56 L HN 0.257 nan 8.230 nan 0.000 0.435 57 P HA -0.038 nan 4.420 nan 0.000 0.230 57 P C 0.323 177.664 177.300 0.068 0.000 1.158 57 P CA 0.487 63.621 63.100 0.057 0.000 0.769 57 P CB 0.044 31.759 31.700 0.025 0.000 0.807 58 V N 1.183 121.143 119.914 0.077 0.000 2.540 58 V HA 0.052 4.171 4.120 -0.001 0.000 0.297 58 V C 1.094 177.251 176.094 0.106 0.000 1.024 58 V CA 0.378 62.729 62.300 0.085 0.000 1.105 58 V CB -0.004 31.871 31.823 0.086 0.000 0.938 58 V HN 0.220 nan 8.190 nan 0.000 0.482 59 T N 2.525 117.134 114.554 0.092 0.000 2.944 59 T HA 0.451 4.800 4.350 -0.001 0.000 0.284 59 T C 0.855 175.613 174.700 0.097 0.000 1.010 59 T CA -0.711 61.439 62.100 0.084 0.000 1.025 59 T CB 1.460 70.362 68.868 0.057 0.000 1.079 59 T HN 0.292 nan 8.240 nan 0.000 0.516 60 L N 0.744 122.017 121.223 0.084 0.000 2.042 60 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 60 L C 2.018 178.940 176.870 0.086 0.000 1.076 60 L CA 2.005 56.896 54.840 0.086 0.000 0.749 60 L CB -0.950 41.148 42.059 0.065 0.000 0.893 60 L HN 0.733 nan 8.230 nan 0.000 0.432 61 D N -0.450 119.991 120.400 0.068 0.000 2.144 61 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 61 D C 1.704 178.066 176.300 0.103 0.000 0.984 61 D CA 1.359 55.399 54.000 0.067 0.000 0.834 61 D CB -0.162 40.656 40.800 0.030 0.000 0.955 61 D HN 0.452 nan 8.370 nan 0.000 0.465 62 D N 0.796 121.266 120.400 0.116 0.000 2.097 62 D HA -0.119 4.520 4.640 -0.001 0.000 0.195 62 D C 2.269 178.755 176.300 0.310 0.000 0.989 62 D CA 0.410 54.529 54.000 0.198 0.000 0.827 62 D CB -0.173 40.739 40.800 0.187 0.000 0.966 62 D HN 0.192 nan 8.370 nan 0.000 0.456 63 I N 1.471 122.181 120.570 0.233 0.000 2.163 63 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 63 I C 2.550 178.783 176.117 0.193 0.000 1.085 63 I CA 0.810 62.245 61.300 0.227 0.000 1.347 63 I CB -1.359 36.740 38.000 0.165 0.000 1.044 63 I HN -0.108 nan 8.210 nan 0.000 0.408 64 A N 0.214 123.123 122.820 0.147 0.000 1.940 64 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 64 A C 2.375 180.028 177.584 0.115 0.000 1.176 64 A CA 1.679 53.782 52.037 0.110 0.000 0.631 64 A CB -1.125 17.925 19.000 0.083 0.000 0.814 64 A HN 0.497 nan 8.150 nan 0.000 0.446 65 Y N 0.284 120.579 120.300 -0.009 0.000 2.114 65 Y HA -0.254 4.296 4.550 -0.001 0.000 0.284 65 Y C 2.536 178.366 175.900 -0.117 0.000 1.143 65 Y CA 2.241 60.279 58.100 -0.104 0.000 1.135 65 Y CB -0.532 37.805 38.460 -0.205 0.000 0.980 65 Y HN 0.494 nan 8.280 nan 0.000 0.499 66 H N -1.099 117.985 119.070 0.023 0.000 2.423 66 H HA -0.097 4.458 4.556 -0.001 0.000 0.297 66 H C 2.107 177.425 175.328 -0.015 0.000 1.075 66 H CA 1.771 57.805 56.048 -0.023 0.000 1.342 66 H CB -0.574 29.287 29.762 0.166 0.000 1.395 66 H HN 0.379 nan 8.280 nan 0.000 0.530 67 T N 0.899 115.523 114.554 0.116 0.000 2.708 67 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 67 T C 2.365 177.066 174.700 0.002 0.000 1.037 67 T CA 1.197 63.334 62.100 0.062 0.000 1.146 67 T CB -0.339 68.566 68.868 0.062 0.000 0.865 67 T HN 0.443 nan 8.240 nan 0.000 0.435 68 A N 0.648 123.445 122.820 -0.037 0.000 1.933 68 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 68 A C 2.708 180.235 177.584 -0.094 0.000 1.175 68 A CA 1.506 53.507 52.037 -0.060 0.000 0.628 68 A CB -1.352 17.613 19.000 -0.059 0.000 0.814 68 A HN 0.636 nan 8.150 nan 0.000 0.444 69 C N -1.328 117.869 119.300 -0.171 0.000 2.413 69 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 69 C C 2.722 177.690 174.990 -0.037 0.000 1.228 69 C CA 1.165 60.102 59.018 -0.136 0.000 1.731 69 C CB -1.352 26.277 27.740 -0.185 0.000 2.042 69 C HN 0.461 nan 8.230 nan 0.000 0.468 70 V N 1.280 121.193 119.914 -0.002 0.000 2.343 70 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 70 V C 2.688 178.783 176.094 0.002 0.000 1.051 70 V CA 2.224 64.533 62.300 0.016 0.000 1.036 70 V CB -1.208 30.628 31.823 0.022 0.000 0.654 70 V HN 0.618 nan 8.190 nan 0.000 0.451 71 A N -0.355 122.461 122.820 -0.006 0.000 1.969 71 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 71 A C 2.340 179.917 177.584 -0.010 0.000 1.169 71 A CA 1.735 53.767 52.037 -0.008 0.000 0.635 71 A CB -0.544 18.451 19.000 -0.009 0.000 0.810 71 A HN 0.468 nan 8.150 nan 0.000 0.445 72 R N -0.470 120.020 120.500 -0.016 0.000 2.193 72 R HA -0.035 4.304 4.340 -0.001 0.000 0.229 72 R C 1.982 178.276 176.300 -0.009 0.000 1.110 72 R CA 0.971 57.062 56.100 -0.015 0.000 0.988 72 R CB -0.289 29.997 30.300 -0.023 0.000 0.871 72 R HN 0.478 nan 8.270 nan 0.000 0.458 73 A N 0.273 123.091 122.820 -0.004 0.000 2.168 73 A HA -0.098 4.222 4.320 -0.001 0.000 0.215 73 A C 0.359 177.944 177.584 0.002 0.000 1.152 73 A CA 0.476 52.513 52.037 0.001 0.000 0.716 73 A CB -0.076 18.931 19.000 0.011 0.000 0.794 73 A HN 0.500 nan 8.150 nan 0.000 0.465 74 Q N -0.872 118.927 119.800 -0.001 0.000 2.443 74 Q HA -0.131 4.209 4.340 -0.001 0.000 0.337 74 Q C -2.188 173.813 176.000 0.001 0.000 1.401 74 Q CA 0.362 56.164 55.803 -0.003 0.000 0.943 74 Q CB -1.711 27.025 28.738 -0.003 0.000 1.177 74 Q HN 0.644 nan 8.270 nan 0.000 0.394 75 P HA 0.016 nan 4.420 nan 0.000 0.272 75 P C -0.013 177.270 177.300 -0.029 0.000 1.223 75 P CA 0.039 63.143 63.100 0.008 0.000 0.784 75 P CB 0.794 32.501 31.700 0.012 0.000 0.923 76 R N 1.016 121.489 120.500 -0.044 0.000 2.189 76 R HA 0.110 4.449 4.340 -0.001 0.000 0.218 76 R C 1.553 177.658 176.300 -0.325 0.000 1.074 76 R CA 0.882 56.883 56.100 -0.164 0.000 0.991 76 R CB -0.695 29.506 30.300 -0.165 0.000 0.883 76 R HN 0.617 nan 8.270 nan 0.000 0.457 77 G N 0.422 109.046 108.800 -0.293 0.000 2.606 77 G HA2 0.232 4.191 3.960 -0.001 0.000 0.252 77 G HA3 0.232 4.191 3.960 -0.001 0.000 0.252 77 G C -0.781 174.048 174.900 -0.118 0.000 1.206 77 G CA -0.627 44.332 45.100 -0.235 0.000 0.861 77 G HN 0.071 nan 8.290 nan 0.000 0.561 78 L N 1.215 122.386 121.223 -0.088 0.000 2.462 78 L HA 0.259 4.598 4.340 -0.001 0.000 0.272 78 L C 0.250 177.099 176.870 -0.036 0.000 1.166 78 L CA 0.159 54.966 54.840 -0.055 0.000 0.880 78 L CB 1.015 43.048 42.059 -0.043 0.000 1.142 78 L HN 0.161 nan 8.230 nan 0.000 0.473 79 V N 6.724 126.621 119.914 -0.029 0.000 2.368 79 V HA 0.285 4.404 4.120 -0.001 0.000 0.266 79 V C 0.014 176.101 176.094 -0.012 0.000 1.045 79 V CA -0.546 61.743 62.300 -0.018 0.000 0.899 79 V CB 1.066 32.881 31.823 -0.012 0.000 1.006 79 V HN 0.511 nan 8.190 nan 0.000 0.470 80 V N 4.401 124.309 119.914 -0.010 0.000 2.435 80 V HA 0.827 4.946 4.120 -0.001 0.000 0.290 80 V C 0.375 176.476 176.094 0.012 0.000 1.030 80 V CA -0.446 61.852 62.300 -0.003 0.000 0.881 80 V CB 1.644 33.462 31.823 -0.009 0.000 0.983 80 V HN 0.936 nan 8.190 nan 0.000 0.445 81 A N 3.030 125.864 122.820 0.024 0.000 2.343 81 A HA 0.705 5.025 4.320 -0.001 0.000 0.316 81 A C -0.753 176.864 177.584 0.055 0.000 1.104 81 A CA -0.668 51.399 52.037 0.050 0.000 0.768 81 A CB 0.907 19.940 19.000 0.055 0.000 1.213 81 A HN 0.735 nan 8.150 nan 0.000 0.456 82 D N 1.532 121.982 120.400 0.085 0.000 2.350 82 D HA 0.308 4.947 4.640 -0.001 0.000 0.249 82 D C -0.044 176.318 176.300 0.102 0.000 1.119 82 D CA 0.426 54.484 54.000 0.096 0.000 0.886 82 D CB 0.910 41.794 40.800 0.141 0.000 1.195 82 D HN 0.431 nan 8.370 nan 0.000 0.437 83 L N 5.026 126.296 121.223 0.078 0.000 2.369 83 L HA 0.235 4.575 4.340 -0.001 0.000 0.279 83 L C -1.764 175.276 176.870 0.283 0.000 1.108 83 L CA -1.450 53.476 54.840 0.144 0.000 0.852 83 L CB 0.613 42.721 42.059 0.081 0.000 1.169 83 L HN 0.159 nan 8.230 nan 0.000 0.452 84 P HA 0.058 nan 4.420 nan 0.000 0.279 84 P C -0.546 176.938 177.300 0.305 0.000 1.282 84 P CA -0.630 62.636 63.100 0.276 0.000 0.788 84 P CB 0.539 32.358 31.700 0.199 0.000 1.139 85 F N 0.358 120.376 119.950 0.115 0.000 2.578 85 F HA 0.346 4.872 4.527 -0.001 0.000 0.376 85 F C 1.440 177.217 175.800 -0.038 0.000 1.085 85 F CA 1.655 59.667 58.000 0.021 0.000 1.260 85 F CB -0.563 38.445 39.000 0.014 0.000 1.095 85 F HN 0.707 nan 8.300 nan 0.000 0.573 86 G N 3.238 111.521 108.800 -0.861 0.000 2.176 86 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.253 86 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.253 86 G C 0.757 175.441 174.900 -0.360 0.000 0.979 86 G CA 0.663 45.308 45.100 -0.758 0.000 0.641 86 G HN 1.300 nan 8.290 nan 0.000 0.530 87 T N -2.168 112.273 114.554 -0.189 0.000 3.069 87 T HA 0.455 4.805 4.350 -0.001 0.000 0.252 87 T C 0.920 175.709 174.700 0.147 0.000 1.053 87 T CA 1.088 63.199 62.100 0.018 0.000 0.964 87 T CB -0.178 68.764 68.868 0.124 0.000 1.005 87 T HN 1.329 nan 8.240 nan 0.000 0.532 88 Y N -1.763 118.546 120.300 0.015 0.000 2.720 88 Y HA 0.749 5.299 4.550 -0.001 0.000 0.264 88 Y C 1.299 177.260 175.900 0.102 0.000 0.989 88 Y CA -1.754 56.380 58.100 0.058 0.000 1.100 88 Y CB -0.005 38.500 38.460 0.076 0.000 1.196 88 Y HN -0.050 nan 8.280 nan 0.000 0.631 89 G N 0.913 109.696 108.800 -0.029 0.000 2.484 89 G HA2 0.112 4.071 3.960 -0.001 0.000 0.218 89 G HA3 0.112 4.071 3.960 -0.001 0.000 0.218 89 G C 0.571 175.508 174.900 0.061 0.000 1.130 89 G CA 1.181 46.264 45.100 -0.029 0.000 0.784 89 G HN 0.542 nan 8.290 nan 0.000 0.543 90 T N -4.268 110.317 114.554 0.052 0.000 2.901 90 T HA 0.575 4.924 4.350 -0.001 0.000 0.293 90 T C -2.353 172.328 174.700 -0.032 0.000 1.084 90 T CA -1.601 60.505 62.100 0.011 0.000 1.008 90 T CB 2.606 71.451 68.868 -0.039 0.000 1.170 90 T HN -0.205 nan 8.240 nan 0.000 0.509 91 P HA 0.051 nan 4.420 nan 0.000 0.216 91 P C 1.707 178.752 177.300 -0.425 0.000 1.153 91 P CA 1.435 64.290 63.100 -0.408 0.000 0.848 91 P CB -0.270 30.904 31.700 -0.877 0.000 0.787 92 A N 0.054 122.627 122.820 -0.413 0.000 1.908 92 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 92 A C 2.060 179.713 177.584 0.115 0.000 1.181 92 A CA 2.084 54.083 52.037 -0.063 0.000 0.627 92 A CB -1.459 17.527 19.000 -0.023 0.000 0.818 92 A HN 0.099 nan 8.150 nan 0.000 0.445 93 D N -0.048 120.383 120.400 0.052 0.000 2.117 93 D HA -0.060 4.579 4.640 -0.001 0.000 0.197 93 D C 2.279 178.654 176.300 0.124 0.000 0.987 93 D CA 1.454 55.500 54.000 0.077 0.000 0.829 93 D CB -0.376 40.450 40.800 0.042 0.000 0.961 93 D HN 0.426 nan 8.370 nan 0.000 0.460 94 A N 0.662 123.575 122.820 0.156 0.000 1.902 94 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 94 A C 2.094 179.807 177.584 0.215 0.000 1.181 94 A CA 1.067 53.224 52.037 0.200 0.000 0.623 94 A CB -0.974 18.142 19.000 0.194 0.000 0.818 94 A HN 0.247 nan 8.150 nan 0.000 0.443 95 F N 1.013 121.048 119.950 0.140 0.000 2.134 95 F HA -0.026 4.500 4.527 -0.002 0.000 0.299 95 F C 2.500 178.372 175.800 0.120 0.000 1.097 95 F CA 1.024 59.133 58.000 0.182 0.000 1.264 95 F CB -0.560 38.648 39.000 0.347 0.000 1.001 95 F HN 0.244 nan 8.300 nan 0.000 0.479 96 A N -0.436 122.412 122.820 0.047 0.000 1.908 96 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 96 A C 2.359 179.893 177.584 -0.082 0.000 1.181 96 A CA 2.136 54.132 52.037 -0.068 0.000 0.627 96 A CB -1.253 17.770 19.000 0.037 0.000 0.818 96 A HN 0.448 nan 8.150 nan 0.000 0.445 97 S N 0.060 115.757 115.700 -0.005 0.000 2.355 97 S HA -0.009 4.460 4.470 -0.001 0.000 0.222 97 S C 2.329 176.914 174.600 -0.025 0.000 1.031 97 S CA 1.131 59.337 58.200 0.011 0.000 0.993 97 S CB -0.553 62.692 63.200 0.076 0.000 0.859 97 S HN 0.814 nan 8.310 nan 0.000 0.453 98 A N 1.349 124.144 122.820 -0.042 0.000 1.908 98 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 98 A C 2.358 179.864 177.584 -0.131 0.000 1.181 98 A CA 1.586 53.588 52.037 -0.059 0.000 0.627 98 A CB -1.005 17.986 19.000 -0.015 0.000 0.818 98 A HN 0.333 nan 8.150 nan 0.000 0.445 99 V N 0.225 119.973 119.914 -0.278 0.000 2.295 99 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 99 V C 2.562 178.574 176.094 -0.137 0.000 1.049 99 V CA 2.505 64.634 62.300 -0.286 0.000 1.024 99 V CB -0.673 30.866 31.823 -0.473 0.000 0.648 99 V HN 0.748 nan 8.190 nan 0.000 0.447 100 K N -0.030 120.307 120.400 -0.104 0.000 2.074 100 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 100 K C 2.043 178.631 176.600 -0.021 0.000 1.048 100 K CA 1.785 58.044 56.287 -0.046 0.000 0.926 100 K CB -0.261 32.224 32.500 -0.024 0.000 0.713 100 K HN 0.422 nan 8.250 nan 0.000 0.444 101 L N 0.114 121.327 121.223 -0.016 0.000 2.109 101 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 101 L C 2.577 179.444 176.870 -0.004 0.000 1.086 101 L CA 0.982 55.825 54.840 0.006 0.000 0.760 101 L CB -0.313 41.758 42.059 0.020 0.000 0.910 101 L HN 0.301 nan 8.230 nan 0.000 0.437 102 M N -0.950 118.636 119.600 -0.023 0.000 2.254 102 M HA -0.104 4.375 4.480 -0.001 0.000 0.265 102 M C 2.387 178.676 176.300 -0.018 0.000 1.066 102 M CA 1.302 56.590 55.300 -0.020 0.000 1.123 102 M CB -0.319 32.264 32.600 -0.028 0.000 1.388 102 M HN 0.152 nan 8.290 nan 0.000 0.425 103 R N 0.437 120.921 120.500 -0.026 0.000 2.105 103 R HA -0.102 4.237 4.340 -0.001 0.000 0.239 103 R C 2.080 178.376 176.300 -0.007 0.000 1.135 103 R CA 1.657 57.746 56.100 -0.017 0.000 0.967 103 R CB -0.569 29.719 30.300 -0.020 0.000 0.861 103 R HN 0.355 nan 8.270 nan 0.000 0.442 104 A N -0.379 122.441 122.820 -0.001 0.000 2.206 104 A HA 0.179 4.498 4.320 -0.001 0.000 0.211 104 A C 1.434 179.019 177.584 0.002 0.000 1.158 104 A CA 1.152 53.192 52.037 0.005 0.000 0.761 104 A CB 0.183 19.193 19.000 0.018 0.000 0.801 104 A HN 0.494 nan 8.150 nan 0.000 0.473 105 G N -2.594 106.206 108.800 -0.001 0.000 2.273 105 G HA2 0.228 4.187 3.960 -0.001 0.000 0.162 105 G HA3 0.228 4.187 3.960 -0.001 0.000 0.162 105 G C 0.374 175.273 174.900 -0.001 0.000 1.006 105 G CA -0.023 45.075 45.100 -0.003 0.000 0.704 105 G HN 1.363 nan 8.290 nan 0.000 0.487 106 A N 0.146 122.968 122.820 0.003 0.000 2.498 106 A HA 0.614 4.934 4.320 -0.001 0.000 0.239 106 A C 1.063 178.645 177.584 -0.003 0.000 1.068 106 A CA 1.144 53.183 52.037 0.003 0.000 0.766 106 A CB 0.320 19.325 19.000 0.009 0.000 1.003 106 A HN 0.451 nan 8.150 nan 0.000 0.497 107 Q N 0.243 120.039 119.800 -0.006 0.000 2.352 107 Q HA 0.346 4.685 4.340 -0.001 0.000 0.212 107 Q C 0.085 176.081 176.000 -0.006 0.000 0.888 107 Q CA 0.400 56.198 55.803 -0.009 0.000 0.934 107 Q CB 0.482 29.211 28.738 -0.016 0.000 1.093 107 Q HN 0.820 nan 8.270 nan 0.000 0.523 108 M N 0.537 120.134 119.600 -0.005 0.000 2.471 108 M HA 0.374 4.853 4.480 -0.001 0.000 0.284 108 M C -1.920 174.379 176.300 -0.003 0.000 1.203 108 M CA -0.928 54.369 55.300 -0.005 0.000 0.915 108 M CB 2.167 34.761 32.600 -0.010 0.000 1.734 108 M HN -0.113 nan 8.290 nan 0.000 0.485 109 V N 0.688 120.598 119.914 -0.006 0.000 2.715 109 V HA 0.747 4.867 4.120 -0.001 0.000 0.310 109 V C -1.176 174.902 176.094 -0.028 0.000 1.054 109 V CA -0.703 61.591 62.300 -0.011 0.000 0.928 109 V CB 1.779 33.595 31.823 -0.012 0.000 1.007 109 V HN 0.977 nan 8.190 nan 0.000 0.437 110 K N 3.185 123.571 120.400 -0.023 0.000 2.244 110 K HA 0.782 5.101 4.320 -0.001 0.000 0.260 110 K C -1.722 174.827 176.600 -0.084 0.000 0.951 110 K CA -0.661 55.612 56.287 -0.023 0.000 0.826 110 K CB 1.582 34.098 32.500 0.027 0.000 1.108 110 K HN 0.758 nan 8.250 nan 0.000 0.433 111 L N 3.388 124.522 121.223 -0.148 0.000 2.381 111 L HA 0.358 4.697 4.340 -0.001 0.000 0.274 111 L C -0.659 176.117 176.870 -0.156 0.000 0.988 111 L CA -0.408 54.208 54.840 -0.374 0.000 0.824 111 L CB 1.897 43.616 42.059 -0.567 0.000 1.263 111 L HN 0.678 nan 8.230 nan 0.000 0.410 112 E N 2.518 122.700 120.200 -0.030 0.000 2.174 112 E HA 0.710 5.060 4.350 -0.001 0.000 0.282 112 E C -0.240 176.446 176.600 0.144 0.000 0.992 112 E CA -0.302 56.113 56.400 0.025 0.000 0.803 112 E CB 1.078 30.739 29.700 -0.065 0.000 1.090 112 E HN 0.745 nan 8.360 nan 0.000 0.396 113 G N 1.915 110.744 108.800 0.047 0.000 2.350 113 G HA2 0.363 4.322 3.960 -0.001 0.000 0.304 113 G HA3 0.363 4.322 3.960 -0.001 0.000 0.304 113 G C -0.398 174.458 174.900 -0.074 0.000 1.421 113 G CA -0.442 44.719 45.100 0.102 0.000 0.934 113 G HN 0.745 nan 8.290 nan 0.000 0.632 114 G N -1.126 107.665 108.800 -0.016 0.000 2.945 114 G HA2 0.528 4.487 3.960 -0.001 0.000 0.156 114 G HA3 0.528 4.487 3.960 -0.001 0.000 0.156 114 G C 0.927 175.745 174.900 -0.136 0.000 1.375 114 G CA 0.856 45.948 45.100 -0.013 0.000 1.039 114 G HN 0.915 nan 8.290 nan 0.000 0.586 115 E N -0.175 120.029 120.200 0.007 0.000 2.130 115 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 115 E C 2.034 178.637 176.600 0.005 0.000 0.998 115 E CA 1.868 58.270 56.400 0.004 0.000 0.806 115 E CB -0.248 29.491 29.700 0.064 0.000 0.738 115 E HN 0.648 nan 8.360 nan 0.000 0.459 116 W N 0.446 121.765 121.300 0.032 0.000 2.387 116 W HA -0.150 4.509 4.660 -0.001 0.000 0.272 116 W C 1.065 177.610 176.519 0.044 0.000 1.224 116 W CA 0.281 57.646 57.345 0.034 0.000 1.210 116 W CB -0.625 28.854 29.460 0.032 0.000 1.125 116 W HN 0.086 nan 8.180 nan 0.000 0.572 117 L N 1.446 122.153 121.223 -0.860 0.000 2.554 117 L HA 0.035 4.374 4.340 -0.001 0.000 0.226 117 L C 2.922 179.600 176.870 -0.319 0.000 1.137 117 L CA 0.565 54.904 54.840 -0.834 0.000 0.863 117 L CB -0.692 40.843 42.059 -0.873 0.000 0.985 117 L HN -0.017 nan 8.230 nan 0.000 0.451 118 A N 0.107 122.817 122.820 -0.183 0.000 1.903 118 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 118 A C 2.273 179.836 177.584 -0.035 0.000 1.191 118 A CA 1.909 53.896 52.037 -0.083 0.000 0.638 118 A CB -0.369 18.610 19.000 -0.035 0.000 0.823 118 A HN 0.338 nan 8.150 nan 0.000 0.451 119 E N -0.368 119.829 120.200 -0.005 0.000 2.106 119 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 119 E C 2.151 178.782 176.600 0.052 0.000 0.984 119 E CA 1.677 58.099 56.400 0.038 0.000 0.806 119 E CB -0.610 29.121 29.700 0.051 0.000 0.750 119 E HN 0.583 nan 8.360 nan 0.000 0.458 120 T N 0.639 115.193 114.554 0.000 0.000 2.708 120 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 120 T C 2.049 176.786 174.700 0.061 0.000 1.037 120 T CA 1.528 63.638 62.100 0.017 0.000 1.146 120 T CB -0.306 68.542 68.868 -0.034 0.000 0.865 120 T HN 0.004 nan 8.240 nan 0.000 0.435 121 V N 1.270 121.176 119.914 -0.014 0.000 2.332 121 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 121 V C 2.664 178.780 176.094 0.038 0.000 1.055 121 V CA 1.620 63.916 62.300 -0.007 0.000 1.038 121 V CB -0.582 31.208 31.823 -0.055 0.000 0.651 121 V HN 0.355 nan 8.190 nan 0.000 0.450 122 R N -1.195 119.334 120.500 0.048 0.000 2.073 122 R HA -0.176 4.164 4.340 -0.001 0.000 0.234 122 R C 2.269 178.611 176.300 0.071 0.000 1.134 122 R CA 2.065 58.194 56.100 0.048 0.000 0.952 122 R CB -0.487 29.845 30.300 0.053 0.000 0.850 122 R HN 0.508 nan 8.270 nan 0.000 0.433 123 F N 1.494 121.423 119.950 -0.036 0.000 2.065 123 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 123 F C 2.029 177.794 175.800 -0.057 0.000 1.112 123 F CA 1.688 59.655 58.000 -0.055 0.000 1.212 123 F CB -0.254 38.725 39.000 -0.034 0.000 0.975 123 F HN -0.043 nan 8.300 nan 0.000 0.476 124 L N -0.961 120.396 121.223 0.223 0.000 2.017 124 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 124 L C 2.349 179.251 176.870 0.053 0.000 1.073 124 L CA 1.097 56.046 54.840 0.180 0.000 0.745 124 L CB -1.050 41.124 42.059 0.192 0.000 0.894 124 L HN 0.011 nan 8.230 nan 0.000 0.432 125 V N 0.191 120.119 119.914 0.023 0.000 2.343 125 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 125 V C 2.532 178.601 176.094 -0.043 0.000 1.051 125 V CA 2.090 64.388 62.300 -0.003 0.000 1.036 125 V CB -0.529 31.290 31.823 -0.007 0.000 0.654 125 V HN 0.557 nan 8.190 nan 0.000 0.451 126 E N 0.431 120.578 120.200 -0.088 0.000 2.160 126 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 126 E C 1.941 178.437 176.600 -0.174 0.000 0.991 126 E CA 1.212 57.531 56.400 -0.136 0.000 0.810 126 E CB -0.019 29.572 29.700 -0.182 0.000 0.742 126 E HN 0.519 nan 8.360 nan 0.000 0.466 127 R N -0.741 119.630 120.500 -0.215 0.000 2.480 127 R HA 0.290 4.629 4.340 -0.001 0.000 0.277 127 R C 0.287 176.592 176.300 0.009 0.000 1.008 127 R CA 0.527 56.509 56.100 -0.196 0.000 1.090 127 R CB 0.676 30.673 30.300 -0.505 0.000 1.234 127 R HN 0.244 nan 8.270 nan 0.000 0.549 128 A N -0.535 122.287 122.820 0.003 0.000 3.031 128 A HA -0.141 4.178 4.320 -0.001 0.000 0.244 128 A C 0.116 177.737 177.584 0.062 0.000 1.341 128 A CA 0.503 52.557 52.037 0.029 0.000 0.943 128 A CB -1.952 17.064 19.000 0.027 0.000 1.122 128 A HN 0.102 nan 8.150 nan 0.000 0.760 129 V N 1.522 121.491 119.914 0.091 0.000 2.348 129 V HA 0.411 4.530 4.120 -0.001 0.000 0.270 129 V C -1.961 174.160 176.094 0.045 0.000 1.037 129 V CA -1.204 61.149 62.300 0.088 0.000 0.872 129 V CB 1.191 33.108 31.823 0.156 0.000 1.002 129 V HN 0.360 nan 8.190 nan 0.000 0.464 130 P HA 0.272 nan 4.420 nan 0.000 0.275 130 P C -0.817 176.485 177.300 0.002 0.000 1.227 130 P CA -0.062 63.043 63.100 0.008 0.000 0.781 130 P CB 0.937 32.637 31.700 0.000 0.000 0.906 131 V N 3.145 123.055 119.914 -0.007 0.000 2.604 131 V HA 0.336 4.455 4.120 -0.001 0.000 0.305 131 V C -0.267 175.812 176.094 -0.025 0.000 1.043 131 V CA -0.504 61.784 62.300 -0.020 0.000 0.888 131 V CB 2.129 33.937 31.823 -0.025 0.000 0.995 131 V HN 0.686 nan 8.190 nan 0.000 0.429 132 C N 5.376 124.659 119.300 -0.029 0.000 2.298 132 C HA 0.868 5.327 4.460 -0.001 0.000 0.323 132 C C 0.757 175.733 174.990 -0.024 0.000 1.284 132 C CA -0.307 58.696 59.018 -0.025 0.000 1.577 132 C CB -0.202 27.525 27.740 -0.021 0.000 2.249 132 C HN 1.081 nan 8.230 nan 0.000 0.497 133 A N 4.358 127.168 122.820 -0.017 0.000 2.246 133 A HA 0.676 4.995 4.320 -0.001 0.000 0.291 133 A C -0.530 177.102 177.584 0.079 0.000 1.103 133 A CA -0.136 51.900 52.037 -0.002 0.000 0.844 133 A CB 0.344 19.331 19.000 -0.022 0.000 1.136 133 A HN 1.086 nan 8.150 nan 0.000 0.500 134 H N -1.086 117.961 119.070 -0.039 0.000 3.287 134 H HA 0.475 5.031 4.556 -0.001 0.000 0.330 134 H C -1.459 173.871 175.328 0.004 0.000 1.064 134 H CA -0.623 55.420 56.048 -0.009 0.000 1.544 134 H CB 1.141 30.910 29.762 0.010 0.000 1.918 134 H HN 0.773 nan 8.280 nan 0.000 0.477 135 V N 2.247 122.319 119.914 0.263 0.000 3.074 135 V HA 1.032 5.151 4.120 -0.001 0.000 0.314 135 V C -0.060 176.106 176.094 0.119 0.000 1.117 135 V CA 0.018 62.386 62.300 0.112 0.000 1.014 135 V CB 1.688 33.541 31.823 0.049 0.000 1.057 135 V HN 0.824 nan 8.190 nan 0.000 0.438 136 G N 0.547 109.372 108.800 0.041 0.000 2.619 136 G HA2 0.757 4.716 3.960 -0.001 0.000 0.305 136 G HA3 0.757 4.716 3.960 -0.001 0.000 0.305 136 G C -1.408 173.472 174.900 -0.033 0.000 1.330 136 G CA -0.257 44.841 45.100 -0.003 0.000 0.789 136 G HN 1.765 nan 8.290 nan 0.000 0.487 153 K N -1.147 119.258 120.400 0.008 0.000 2.209 153 K HA -0.006 4.314 4.320 -0.001 0.000 0.204 153 K C 2.477 179.081 176.600 0.007 0.000 1.048 153 K CA 2.819 59.109 56.287 0.006 0.000 0.940 153 K CB -1.159 31.344 32.500 0.005 0.000 0.729 153 K HN 1.488 nan 8.250 nan 0.000 0.451 154 T N -1.714 112.845 114.554 0.009 0.000 3.085 154 T HA 0.020 4.369 4.350 -0.001 0.000 0.263 154 T C 0.724 175.431 174.700 0.011 0.000 1.127 154 T CA 0.097 62.203 62.100 0.009 0.000 1.103 154 T CB -0.024 68.850 68.868 0.009 0.000 0.921 154 T HN 0.454 nan 8.240 nan 0.000 0.510 155 E N 1.096 121.304 120.200 0.013 0.000 2.376 155 E HA 0.338 4.688 4.350 -0.001 0.000 0.266 155 E C 1.186 177.794 176.600 0.014 0.000 1.009 155 E CA 0.212 56.622 56.400 0.016 0.000 0.902 155 E CB 1.275 30.987 29.700 0.019 0.000 0.972 155 E HN 0.365 nan 8.360 nan 0.000 0.439 156 A N 4.735 127.565 122.820 0.016 0.000 1.898 156 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 156 A C 1.951 179.544 177.584 0.015 0.000 1.181 156 A CA 1.670 53.716 52.037 0.016 0.000 0.620 156 A CB -0.795 18.215 19.000 0.017 0.000 0.819 156 A HN 0.752 nan 8.150 nan 0.000 0.442 157 G N -0.188 108.622 108.800 0.016 0.000 2.514 157 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 157 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 157 G C 1.823 176.722 174.900 -0.001 0.000 1.198 157 G CA 1.880 46.986 45.100 0.010 0.000 0.780 157 G HN 0.863 nan 8.290 nan 0.000 0.565 158 A N 1.139 123.957 122.820 -0.003 0.000 1.917 158 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 158 A C 2.845 180.425 177.584 -0.006 0.000 1.182 158 A CA 2.750 54.781 52.037 -0.011 0.000 0.633 158 A CB -0.920 18.076 19.000 -0.006 0.000 0.819 158 A HN 0.971 nan 8.150 nan 0.000 0.448 159 A N -1.290 121.532 122.820 0.002 0.000 1.902 159 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 159 A C 2.159 179.748 177.584 0.007 0.000 1.181 159 A CA 2.143 54.182 52.037 0.005 0.000 0.623 159 A CB -0.508 18.497 19.000 0.008 0.000 0.818 159 A HN 0.531 nan 8.150 nan 0.000 0.443 160 Q N -0.578 119.228 119.800 0.011 0.000 2.119 160 Q HA -0.118 4.221 4.340 -0.001 0.000 0.201 160 Q C 1.838 177.846 176.000 0.014 0.000 0.972 160 Q CA 1.635 57.449 55.803 0.018 0.000 0.847 160 Q CB -0.567 28.186 28.738 0.025 0.000 0.903 160 Q HN 0.511 nan 8.270 nan 0.000 0.433 161 L N -0.259 120.966 121.223 0.003 0.000 2.012 161 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 161 L C 2.038 178.905 176.870 -0.005 0.000 1.073 161 L CA 1.737 56.574 54.840 -0.005 0.000 0.748 161 L CB -0.931 41.112 42.059 -0.026 0.000 0.891 161 L HN 0.437 nan 8.230 nan 0.000 0.431 162 L N -0.396 120.823 121.223 -0.006 0.000 2.056 162 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 162 L C 2.746 179.615 176.870 -0.002 0.000 1.078 162 L CA 1.844 56.680 54.840 -0.006 0.000 0.749 162 L CB -0.699 41.356 42.059 -0.006 0.000 0.901 162 L HN 0.328 nan 8.230 nan 0.000 0.433 163 R N -0.544 119.958 120.500 0.004 0.000 2.083 163 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 163 R C 1.942 178.246 176.300 0.007 0.000 1.137 163 R CA 1.902 58.007 56.100 0.008 0.000 0.951 163 R CB -0.281 30.028 30.300 0.016 0.000 0.851 163 R HN 0.406 nan 8.270 nan 0.000 0.434 164 D N 0.131 120.537 120.400 0.009 0.000 2.087 164 D HA -0.183 4.456 4.640 -0.001 0.000 0.192 164 D C 1.766 178.058 176.300 -0.013 0.000 0.993 164 D CA 1.817 55.818 54.000 0.002 0.000 0.828 164 D CB -0.492 40.314 40.800 0.011 0.000 0.968 164 D HN 0.398 nan 8.370 nan 0.000 0.448 165 A N 0.973 123.788 122.820 -0.009 0.000 1.883 165 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 165 A C 2.196 179.771 177.584 -0.016 0.000 1.186 165 A CA 1.573 53.602 52.037 -0.013 0.000 0.624 165 A CB -0.480 18.513 19.000 -0.012 0.000 0.822 165 A HN 0.144 nan 8.150 nan 0.000 0.444 166 R N -0.729 119.764 120.500 -0.011 0.000 2.092 166 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 166 R C 2.506 178.798 176.300 -0.013 0.000 1.119 166 R CA 1.046 57.139 56.100 -0.011 0.000 0.970 166 R CB -0.448 29.848 30.300 -0.006 0.000 0.864 166 R HN 0.526 nan 8.270 nan 0.000 0.440 167 A N 1.169 123.981 122.820 -0.014 0.000 1.877 167 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 167 A C 2.374 179.939 177.584 -0.031 0.000 1.186 167 A CA 1.930 53.957 52.037 -0.018 0.000 0.620 167 A CB -0.750 18.240 19.000 -0.016 0.000 0.822 167 A HN 0.249 nan 8.150 nan 0.000 0.443 168 V N -1.716 118.172 119.914 -0.043 0.000 2.548 168 V HA -0.184 3.936 4.120 -0.001 0.000 0.249 168 V C 2.149 178.221 176.094 -0.038 0.000 1.055 168 V CA 2.300 64.567 62.300 -0.055 0.000 1.065 168 V CB -0.940 30.841 31.823 -0.070 0.000 0.681 168 V HN 0.689 nan 8.190 nan 0.000 0.462 169 E N 0.434 120.617 120.200 -0.028 0.000 2.051 169 E HA -0.285 4.064 4.350 -0.001 0.000 0.192 169 E C 2.351 178.940 176.600 -0.019 0.000 0.991 169 E CA 1.513 57.900 56.400 -0.022 0.000 0.799 169 E CB -0.276 29.413 29.700 -0.018 0.000 0.748 169 E HN 0.676 nan 8.360 nan 0.000 0.449 170 E N 0.154 120.344 120.200 -0.017 0.000 2.153 170 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 170 E C 1.755 178.347 176.600 -0.013 0.000 0.988 170 E CA 1.012 57.405 56.400 -0.013 0.000 0.811 170 E CB -0.076 29.619 29.700 -0.010 0.000 0.746 170 E HN 0.353 nan 8.360 nan 0.000 0.466 171 A N -0.370 122.440 122.820 -0.017 0.000 2.209 171 A HA 0.099 4.418 4.320 -0.001 0.000 0.212 171 A C 1.655 179.230 177.584 -0.015 0.000 1.158 171 A CA 1.448 53.476 52.037 -0.015 0.000 0.742 171 A CB -0.161 18.826 19.000 -0.022 0.000 0.790 171 A HN 0.397 nan 8.150 nan 0.000 0.472 172 G N -2.707 106.082 108.800 -0.018 0.000 2.205 172 G HA2 0.222 4.181 3.960 -0.001 0.000 0.180 172 G HA3 0.222 4.181 3.960 -0.001 0.000 0.180 172 G C 0.365 175.254 174.900 -0.018 0.000 1.004 172 G CA 0.002 45.093 45.100 -0.016 0.000 0.670 172 G HN 1.466 nan 8.290 nan 0.000 0.496 173 A N 0.024 122.829 122.820 -0.024 0.000 2.565 173 A HA 0.519 4.838 4.320 -0.001 0.000 0.237 173 A C 1.038 178.610 177.584 -0.021 0.000 1.053 173 A CA 1.390 53.411 52.037 -0.025 0.000 0.755 173 A CB 0.212 19.193 19.000 -0.032 0.000 0.980 173 A HN 0.520 nan 8.150 nan 0.000 0.506 174 Q N -0.066 119.722 119.800 -0.019 0.000 2.217 174 Q HA 0.396 4.735 4.340 -0.001 0.000 0.217 174 Q C -0.765 175.224 176.000 -0.018 0.000 0.844 174 Q CA 0.004 55.797 55.803 -0.017 0.000 0.957 174 Q CB 0.582 29.311 28.738 -0.015 0.000 1.127 174 Q HN 0.646 nan 8.270 nan 0.000 0.503 175 L N -0.043 121.168 121.223 -0.020 0.000 2.518 175 L HA 0.598 4.937 4.340 -0.001 0.000 0.257 175 L C -2.076 174.780 176.870 -0.023 0.000 0.980 175 L CA -0.789 54.038 54.840 -0.021 0.000 0.837 175 L CB 2.385 44.431 42.059 -0.022 0.000 1.410 175 L HN -0.008 nan 8.230 nan 0.000 0.410 176 I N 2.794 123.349 120.570 -0.025 0.000 2.607 176 I HA 0.587 4.757 4.170 -0.001 0.000 0.290 176 I C -1.427 174.667 176.117 -0.040 0.000 1.129 176 I CA -0.664 60.622 61.300 -0.024 0.000 1.042 176 I CB 2.099 40.089 38.000 -0.016 0.000 1.242 176 I HN 0.363 nan 8.210 nan 0.000 0.421 177 V N 7.661 127.537 119.914 -0.063 0.000 2.481 177 V HA 0.413 4.532 4.120 -0.001 0.000 0.286 177 V C -0.125 175.932 176.094 -0.062 0.000 1.042 177 V CA -0.442 61.779 62.300 -0.131 0.000 0.928 177 V CB 1.515 33.117 31.823 -0.368 0.000 0.986 177 V HN 0.470 nan 8.190 nan 0.000 0.462 178 L N 4.863 126.050 121.223 -0.061 0.000 2.319 178 L HA 0.619 4.958 4.340 -0.001 0.000 0.281 178 L C -0.163 176.676 176.870 -0.051 0.000 1.005 178 L CA -0.254 54.567 54.840 -0.031 0.000 0.828 178 L CB 1.552 43.578 42.059 -0.055 0.000 1.227 178 L HN 0.688 nan 8.230 nan 0.000 0.415 179 E N 3.646 123.854 120.200 0.013 0.000 2.187 179 E HA 0.587 4.937 4.350 -0.001 0.000 0.268 179 E C -0.082 176.481 176.600 -0.063 0.000 0.896 179 E CA -0.532 55.877 56.400 0.016 0.000 0.766 179 E CB 1.821 31.652 29.700 0.219 0.000 1.142 179 E HN 0.731 nan 8.360 nan 0.000 0.408 180 A N 2.401 125.109 122.820 -0.187 0.000 2.303 180 A HA -0.115 4.204 4.320 -0.001 0.000 0.286 180 A C -0.897 176.272 177.584 -0.692 0.000 1.429 180 A CA 0.818 52.722 52.037 -0.221 0.000 0.738 180 A CB -1.869 17.253 19.000 0.203 0.000 1.149 180 A HN 0.334 nan 8.150 nan 0.000 0.364 181 V N 2.181 121.746 119.914 -0.581 0.000 2.638 181 V HA 0.527 4.646 4.120 -0.001 0.000 0.306 181 V C -2.192 173.711 176.094 -0.318 0.000 1.052 181 V CA -1.743 60.224 62.300 -0.555 0.000 0.885 181 V CB 2.212 33.874 31.823 -0.268 0.000 0.999 181 V HN 0.459 nan 8.190 nan 0.000 0.424 182 P HA 0.044 nan 4.420 nan 0.000 0.264 182 P C 1.046 178.357 177.300 0.018 0.000 1.179 182 P CA 0.461 63.623 63.100 0.102 0.000 0.763 182 P CB 0.443 32.218 31.700 0.125 0.000 0.806 183 T N 2.371 116.948 114.554 0.039 0.000 2.699 183 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 183 T C 1.679 176.373 174.700 -0.010 0.000 1.036 183 T CA 1.477 63.577 62.100 -0.001 0.000 1.147 183 T CB -0.648 68.220 68.868 0.001 0.000 0.862 183 T HN 0.326 nan 8.240 nan 0.000 0.446 184 L N 0.508 121.733 121.223 0.003 0.000 2.093 184 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 184 L C 2.663 179.528 176.870 -0.009 0.000 1.085 184 L CA 0.723 55.563 54.840 -0.001 0.000 0.755 184 L CB -0.625 41.438 42.059 0.007 0.000 0.904 184 L HN 0.145 nan 8.230 nan 0.000 0.435 185 V N 0.064 119.971 119.914 -0.013 0.000 2.307 185 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 185 V C 2.772 178.843 176.094 -0.037 0.000 1.045 185 V CA 1.813 64.097 62.300 -0.026 0.000 1.024 185 V CB -0.903 30.898 31.823 -0.037 0.000 0.651 185 V HN 0.474 nan 8.190 nan 0.000 0.449 186 A N 0.037 122.828 122.820 -0.049 0.000 1.940 186 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 186 A C 2.415 179.976 177.584 -0.038 0.000 1.176 186 A CA 2.191 54.196 52.037 -0.053 0.000 0.631 186 A CB -0.778 18.180 19.000 -0.069 0.000 0.814 186 A HN 0.586 nan 8.150 nan 0.000 0.446 187 A N -0.352 122.449 122.820 -0.031 0.000 1.902 187 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 187 A C 2.027 179.599 177.584 -0.020 0.000 1.181 187 A CA 1.887 53.910 52.037 -0.024 0.000 0.623 187 A CB -0.495 18.494 19.000 -0.019 0.000 0.818 187 A HN 0.695 nan 8.150 nan 0.000 0.443 188 E N -0.277 119.912 120.200 -0.018 0.000 2.107 188 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 188 E C 1.797 178.387 176.600 -0.017 0.000 0.982 188 E CA 1.207 57.598 56.400 -0.015 0.000 0.809 188 E CB -0.134 29.559 29.700 -0.012 0.000 0.756 188 E HN 0.275 nan 8.360 nan 0.000 0.459 189 V N 0.895 120.796 119.914 -0.021 0.000 2.287 189 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 189 V C 2.366 178.449 176.094 -0.020 0.000 1.053 189 V CA 2.260 64.547 62.300 -0.021 0.000 1.027 189 V CB -0.851 30.956 31.823 -0.027 0.000 0.646 189 V HN 0.409 nan 8.190 nan 0.000 0.447 190 T N -0.801 113.740 114.554 -0.022 0.000 2.746 190 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 190 T C 2.100 176.790 174.700 -0.017 0.000 1.039 190 T CA 1.621 63.708 62.100 -0.021 0.000 1.142 190 T CB -0.246 68.608 68.868 -0.023 0.000 0.866 190 T HN 0.336 nan 8.240 nan 0.000 0.444 191 R N 0.666 121.157 120.500 -0.015 0.000 2.081 191 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 191 R C 2.479 178.772 176.300 -0.011 0.000 1.131 191 R CA 1.115 57.208 56.100 -0.012 0.000 0.960 191 R CB -0.012 30.281 30.300 -0.011 0.000 0.856 191 R HN 0.280 nan 8.270 nan 0.000 0.436 192 E N 0.019 120.212 120.200 -0.011 0.000 2.208 192 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 192 E C 0.148 176.742 176.600 -0.010 0.000 0.988 192 E CA 0.519 56.913 56.400 -0.010 0.000 0.828 192 E CB 0.022 29.717 29.700 -0.009 0.000 0.763 192 E HN 0.081 nan 8.360 nan 0.000 0.478 193 L N 0.615 121.831 121.223 -0.012 0.000 2.399 193 L HA 0.069 4.408 4.340 -0.001 0.000 0.265 193 L C 1.499 178.362 176.870 -0.012 0.000 1.089 193 L CA 0.258 55.090 54.840 -0.012 0.000 0.802 193 L CB 1.420 43.470 42.059 -0.015 0.000 1.180 193 L HN -0.100 nan 8.230 nan 0.000 0.454 194 S N 0.750 116.443 115.700 -0.012 0.000 2.492 194 S HA 0.191 4.660 4.470 -0.001 0.000 0.218 194 S C 0.664 175.257 174.600 -0.012 0.000 1.016 194 S CA -0.261 57.933 58.200 -0.011 0.000 0.916 194 S CB -0.540 62.654 63.200 -0.010 0.000 0.791 194 S HN 0.452 nan 8.310 nan 0.000 0.513 195 I N 0.019 120.581 120.570 -0.013 0.000 2.823 195 I HA 0.532 4.701 4.170 -0.001 0.000 0.290 195 I C -2.973 173.135 176.117 -0.015 0.000 1.091 195 I CA -2.675 58.616 61.300 -0.014 0.000 1.365 195 I CB 0.018 38.009 38.000 -0.016 0.000 1.427 195 I HN -0.173 nan 8.210 nan 0.000 0.583 196 P HA 0.153 nan 4.420 nan 0.000 0.271 196 P C -0.718 176.570 177.300 -0.020 0.000 1.216 196 P CA -0.148 62.942 63.100 -0.016 0.000 0.776 196 P CB 0.739 32.430 31.700 -0.015 0.000 0.881 197 T N 0.652 115.193 114.554 -0.021 0.000 2.867 197 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 197 T C -0.157 174.527 174.700 -0.027 0.000 1.000 197 T CA -0.707 61.378 62.100 -0.026 0.000 1.042 197 T CB 0.458 69.309 68.868 -0.028 0.000 0.973 197 T HN 0.092 nan 8.240 nan 0.000 0.465 198 I N 2.639 123.189 120.570 -0.034 0.000 2.410 198 I HA 0.464 4.634 4.170 -0.001 0.000 0.286 198 I C 0.822 176.916 176.117 -0.039 0.000 1.009 198 I CA -0.511 60.772 61.300 -0.028 0.000 1.111 198 I CB 0.997 38.979 38.000 -0.030 0.000 1.262 198 I HN 1.005 nan 8.210 nan 0.000 0.443 199 G N 6.075 114.859 108.800 -0.028 0.000 2.437 199 G HA2 0.722 4.681 3.960 -0.001 0.000 0.319 199 G HA3 0.722 4.681 3.960 -0.001 0.000 0.319 199 G C -0.991 173.897 174.900 -0.020 0.000 1.158 199 G CA -0.466 44.606 45.100 -0.048 0.000 0.899 199 G HN 0.576 nan 8.290 nan 0.000 0.502 200 I N 0.209 120.742 120.570 -0.062 0.000 2.534 200 I HA 0.507 4.677 4.170 -0.001 0.000 0.286 200 I C 0.626 176.570 176.117 -0.288 0.000 1.094 200 I CA 0.130 61.408 61.300 -0.036 0.000 1.055 200 I CB 1.293 39.332 38.000 0.064 0.000 1.225 200 I HN 1.141 nan 8.210 nan 0.000 0.435 201 G N 5.060 113.565 108.800 -0.492 0.000 2.273 201 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.280 201 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.280 201 G C 0.373 174.943 174.900 -0.551 0.000 1.047 201 G CA 0.452 44.872 45.100 -1.133 0.000 0.869 201 G HN 1.352 nan 8.290 nan 0.000 0.502 202 A N -0.773 121.875 122.820 -0.286 0.000 2.624 202 A HA 0.769 5.089 4.320 -0.001 0.000 0.287 202 A C 1.773 179.289 177.584 -0.114 0.000 1.087 202 A CA 1.290 53.220 52.037 -0.177 0.000 0.964 202 A CB 0.081 18.991 19.000 -0.149 0.000 1.231 202 A HN 2.572 nan 8.150 nan 0.000 0.551 203 G N -1.110 107.622 108.800 -0.113 0.000 2.796 203 G HA2 0.192 4.152 3.960 -0.001 0.000 0.226 203 G HA3 0.192 4.152 3.960 -0.001 0.000 0.226 203 G C 0.807 175.647 174.900 -0.100 0.000 1.381 203 G CA -0.257 44.789 45.100 -0.090 0.000 0.867 203 G HN 1.563 nan 8.290 nan 0.000 0.552 204 A N -0.891 121.879 122.820 -0.084 0.000 2.275 204 A HA 0.461 4.780 4.320 -0.001 0.000 0.212 204 A C 1.419 178.973 177.584 -0.050 0.000 1.201 204 A CA 1.411 53.401 52.037 -0.078 0.000 0.843 204 A CB -0.011 18.948 19.000 -0.067 0.000 0.873 204 A HN 0.659 nan 8.150 nan 0.000 0.492 205 E N -0.283 119.890 120.200 -0.044 0.000 2.335 205 E HA 0.141 4.490 4.350 -0.001 0.000 0.191 205 E C -0.471 176.109 176.600 -0.033 0.000 1.077 205 E CA -0.552 55.828 56.400 -0.033 0.000 1.010 205 E CB -0.072 29.612 29.700 -0.027 0.000 1.141 205 E HN 0.553 nan 8.360 nan 0.000 0.452 206 C N -0.235 119.043 119.300 -0.037 0.000 2.347 206 C HA 0.154 4.613 4.460 -0.001 0.000 0.366 206 C C 1.994 176.969 174.990 -0.025 0.000 1.241 206 C CA -0.542 58.456 59.018 -0.033 0.000 2.360 206 C CB 1.434 29.152 27.740 -0.037 0.000 2.290 206 C HN 0.361 nan 8.230 nan 0.000 0.587 207 S N -0.003 115.684 115.700 -0.022 0.000 2.555 207 S HA 0.268 4.737 4.470 -0.001 0.000 0.230 207 S C 0.660 175.251 174.600 -0.016 0.000 0.978 207 S CA 0.726 58.915 58.200 -0.018 0.000 0.934 207 S CB -0.150 63.041 63.200 -0.017 0.000 0.766 207 S HN 1.093 nan 8.310 nan 0.000 0.533 208 G N 0.010 108.802 108.800 -0.013 0.000 2.550 208 G HA2 0.550 4.510 3.960 -0.001 0.000 0.293 208 G HA3 0.550 4.510 3.960 -0.001 0.000 0.293 208 G C -2.256 172.654 174.900 0.016 0.000 1.402 208 G CA -0.726 44.372 45.100 -0.004 0.000 0.784 208 G HN -0.055 nan 8.290 nan 0.000 0.482 209 Q N -0.930 118.902 119.800 0.054 0.000 2.423 209 Q HA 0.701 5.040 4.340 -0.001 0.000 0.278 209 Q C -1.256 174.858 176.000 0.191 0.000 1.097 209 Q CA -0.915 54.968 55.803 0.135 0.000 0.809 209 Q CB 2.780 31.661 28.738 0.239 0.000 1.391 209 Q HN 0.780 nan 8.270 nan 0.000 0.428 210 V N 2.562 122.585 119.914 0.182 0.000 2.735 210 V HA 0.685 4.804 4.120 -0.001 0.000 0.310 210 V C -1.423 174.760 176.094 0.148 0.000 1.061 210 V CA -0.535 61.850 62.300 0.141 0.000 0.913 210 V CB 1.885 33.730 31.823 0.038 0.000 1.005 210 V HN 0.676 nan 8.190 nan 0.000 0.428 211 L N 4.959 126.196 121.223 0.023 0.000 2.359 211 L HA 0.621 4.960 4.340 -0.001 0.000 0.256 211 L C -0.781 176.051 176.870 -0.063 0.000 1.026 211 L CA -1.191 53.640 54.840 -0.015 0.000 0.828 211 L CB 2.451 44.426 42.059 -0.139 0.000 1.406 211 L HN 0.392 nan 8.230 nan 0.000 0.413 212 V N 2.523 122.444 119.914 0.013 0.000 2.439 212 V HA -0.040 4.080 4.120 -0.001 0.000 0.271 212 V C 1.179 177.277 176.094 0.006 0.000 1.040 212 V CA -0.116 62.216 62.300 0.054 0.000 1.002 212 V CB 0.951 32.849 31.823 0.126 0.000 1.000 212 V HN 0.617 nan 8.190 nan 0.000 0.477 213 L N 5.358 126.554 121.223 -0.046 0.000 2.011 213 L HA -0.263 4.076 4.340 -0.001 0.000 0.225 213 L C 2.248 179.047 176.870 -0.119 0.000 1.084 213 L CA 2.500 57.247 54.840 -0.155 0.000 0.791 213 L CB -0.788 41.123 42.059 -0.246 0.000 0.898 213 L HN 0.837 nan 8.230 nan 0.000 0.440 214 H N -0.608 118.419 119.070 -0.072 0.000 2.387 214 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 214 H C 1.979 177.340 175.328 0.054 0.000 1.099 214 H CA 1.550 57.571 56.048 -0.046 0.000 1.315 214 H CB -0.483 29.272 29.762 -0.013 0.000 1.380 214 H HN 0.471 nan 8.280 nan 0.000 0.513 215 D N 0.236 120.782 120.400 0.243 0.000 2.097 215 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 215 D C 2.114 178.591 176.300 0.294 0.000 0.984 215 D CA 1.478 55.691 54.000 0.355 0.000 0.826 215 D CB -0.357 40.565 40.800 0.203 0.000 0.973 215 D HN 0.503 nan 8.370 nan 0.000 0.460 216 M N -0.901 118.759 119.600 0.100 0.000 2.557 216 M HA 0.080 4.559 4.480 -0.001 0.000 0.259 216 M C 1.421 177.756 176.300 0.057 0.000 1.086 216 M CA 1.271 56.615 55.300 0.073 0.000 1.096 216 M CB -0.474 32.066 32.600 -0.100 0.000 1.424 216 M HN -0.125 nan 8.290 nan 0.000 0.488 217 L N 0.497 121.705 121.223 -0.024 0.000 2.591 217 L HA 0.385 4.725 4.340 -0.001 0.000 0.228 217 L C 1.275 178.072 176.870 -0.122 0.000 1.133 217 L CA 0.380 55.178 54.840 -0.069 0.000 0.880 217 L CB -0.699 41.273 42.059 -0.146 0.000 1.033 217 L HN 0.732 nan 8.230 nan 0.000 0.450 218 G N 0.551 109.250 108.800 -0.168 0.000 2.160 218 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.251 218 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.251 218 G C 0.264 174.663 174.900 -0.836 0.000 1.008 218 G CA 0.137 44.848 45.100 -0.649 0.000 0.724 218 G HN 0.150 nan 8.290 nan 0.000 0.514 219 V N 1.588 121.239 119.914 -0.438 0.000 2.071 219 V HA 0.525 4.645 4.120 -0.001 0.000 0.254 219 V C 0.511 176.522 176.094 -0.139 0.000 1.456 219 V CA 0.209 62.353 62.300 -0.259 0.000 1.383 219 V CB -1.390 30.393 31.823 -0.067 0.000 1.433 219 V HN 0.435 nan 8.190 nan 0.000 0.499 225 P HA 0.171 nan 4.420 nan 0.000 0.267 225 P C 0.334 177.529 177.300 -0.174 0.000 1.201 225 P CA -0.488 62.444 63.100 -0.280 0.000 0.775 225 P CB 0.734 32.298 31.700 -0.228 0.000 0.854 226 R N 0.627 120.992 120.500 -0.225 0.000 2.148 226 R HA -0.082 4.257 4.340 -0.001 0.000 0.227 226 R C 1.300 177.764 176.300 0.273 0.000 1.103 226 R CA 1.135 57.203 56.100 -0.053 0.000 0.983 226 R CB -0.228 29.985 30.300 -0.145 0.000 0.874 226 R HN 0.346 nan 8.270 nan 0.000 0.451 227 F N -0.166 119.880 119.950 0.159 0.000 2.780 227 F HA 0.131 4.657 4.527 -0.001 0.000 0.299 227 F C 0.585 176.552 175.800 0.277 0.000 1.146 227 F CA -0.254 57.877 58.000 0.220 0.000 1.428 227 F CB -0.102 39.001 39.000 0.171 0.000 1.115 227 F HN -0.258 nan 8.300 nan 0.000 0.583 228 V N 0.663 120.807 119.914 0.383 0.000 2.483 228 V HA 0.311 4.430 4.120 -0.001 0.000 0.295 228 V C -0.003 176.186 176.094 0.158 0.000 1.035 228 V CA -1.273 61.171 62.300 0.240 0.000 0.896 228 V CB 2.141 34.034 31.823 0.117 0.000 0.986 228 V HN -0.065 nan 8.190 nan 0.000 0.447 229 K N 2.311 122.705 120.400 -0.011 0.000 2.182 229 K HA 0.368 4.687 4.320 -0.001 0.000 0.262 229 K C -0.715 175.837 176.600 -0.080 0.000 0.957 229 K CA -0.665 55.556 56.287 -0.111 0.000 0.842 229 K CB 1.305 33.532 32.500 -0.455 0.000 1.099 229 K HN 0.713 nan 8.250 nan 0.000 0.438 230 D N 4.241 124.639 120.400 -0.003 0.000 2.374 230 D HA 0.046 4.685 4.640 -0.001 0.000 0.240 230 D C -0.060 176.180 176.300 -0.099 0.000 1.229 230 D CA -0.081 53.954 54.000 0.059 0.000 0.895 230 D CB 0.086 40.973 40.800 0.145 0.000 1.046 230 D HN 0.475 nan 8.370 nan 0.000 0.498 231 F N 2.292 122.223 119.950 -0.031 0.000 2.780 231 F HA 0.001 4.527 4.527 -0.001 0.000 0.299 231 F C 2.147 177.932 175.800 -0.025 0.000 1.146 231 F CA 0.016 57.995 58.000 -0.035 0.000 1.428 231 F CB 0.063 39.029 39.000 -0.057 0.000 1.115 231 F HN 0.373 nan 8.300 nan 0.000 0.583 232 M N -0.267 119.394 119.600 0.101 0.000 2.296 232 M HA -0.089 4.390 4.480 -0.001 0.000 0.265 232 M C 0.686 177.004 176.300 0.029 0.000 1.064 232 M CA 1.103 56.433 55.300 0.049 0.000 1.109 232 M CB -0.892 31.712 32.600 0.006 0.000 1.396 232 M HN 0.095 nan 8.290 nan 0.000 0.430 233 Q N 0.101 119.908 119.800 0.012 0.000 2.263 233 Q HA 0.200 4.540 4.340 -0.001 0.000 0.289 233 Q C 1.030 177.037 176.000 0.012 0.000 1.061 233 Q CA 0.693 56.498 55.803 0.003 0.000 0.927 233 Q CB -0.071 28.661 28.738 -0.009 0.000 1.154 233 Q HN 0.676 nan 8.270 nan 0.000 0.378 234 G N 2.263 111.072 108.800 0.014 0.000 2.168 234 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.257 234 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.257 234 G C -0.090 174.826 174.900 0.028 0.000 0.997 234 G CA 0.002 45.114 45.100 0.019 0.000 0.708 234 G HN 0.498 nan 8.290 nan 0.000 0.520 235 Q N -0.827 118.992 119.800 0.032 0.000 2.345 235 Q HA 0.457 4.796 4.340 -0.001 0.000 0.268 235 Q C -1.415 174.606 176.000 0.036 0.000 1.054 235 Q CA -1.584 54.242 55.803 0.038 0.000 0.835 235 Q CB 2.230 30.997 28.738 0.048 0.000 1.339 235 Q HN 0.256 nan 8.270 nan 0.000 0.447 236 P HA -0.005 nan 4.420 nan 0.000 0.240 236 P C -0.168 177.162 177.300 0.050 0.000 1.190 236 P CA 0.508 63.633 63.100 0.041 0.000 0.781 236 P CB 0.704 32.430 31.700 0.043 0.000 0.931 237 S N -2.049 113.689 115.700 0.064 0.000 2.615 237 S HA 0.376 4.845 4.470 -0.001 0.000 0.269 237 S C 0.763 175.416 174.600 0.088 0.000 1.161 237 S CA -0.819 57.430 58.200 0.082 0.000 0.817 237 S CB 0.371 63.643 63.200 0.120 0.000 1.131 237 S HN -0.186 nan 8.310 nan 0.000 0.467 238 I N 0.350 120.981 120.570 0.102 0.000 2.226 238 I HA -0.093 4.076 4.170 -0.001 0.000 0.245 238 I C 2.238 178.433 176.117 0.131 0.000 1.100 238 I CA 1.720 63.090 61.300 0.117 0.000 1.374 238 I CB -0.415 37.672 38.000 0.144 0.000 1.057 238 I HN 0.702 nan 8.210 nan 0.000 0.413 239 F N 2.049 122.010 119.950 0.019 0.000 2.095 239 F HA -0.260 4.266 4.527 -0.002 0.000 0.298 239 F C 2.482 178.290 175.800 0.013 0.000 1.104 239 F CA 1.567 59.573 58.000 0.010 0.000 1.232 239 F CB -0.407 38.589 39.000 -0.007 0.000 0.987 239 F HN 0.003 nan 8.300 nan 0.000 0.475 240 A N 0.302 123.058 122.820 -0.107 0.000 1.933 240 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 240 A C 2.408 179.919 177.584 -0.123 0.000 1.175 240 A CA 1.642 53.587 52.037 -0.153 0.000 0.628 240 A CB -1.541 17.467 19.000 0.014 0.000 0.814 240 A HN 0.522 nan 8.150 nan 0.000 0.444 241 A N -0.507 122.287 122.820 -0.043 0.000 1.902 241 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 241 A C 2.207 179.753 177.584 -0.064 0.000 1.181 241 A CA 1.839 53.881 52.037 0.009 0.000 0.623 241 A CB -0.818 18.213 19.000 0.051 0.000 0.818 241 A HN 0.393 nan 8.150 nan 0.000 0.443 242 V N 0.043 119.876 119.914 -0.134 0.000 2.379 242 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 242 V C 2.362 178.324 176.094 -0.221 0.000 1.044 242 V CA 1.961 64.161 62.300 -0.167 0.000 1.036 242 V CB -0.862 30.890 31.823 -0.117 0.000 0.664 242 V HN 0.586 nan 8.190 nan 0.000 0.453 243 E N 0.556 120.533 120.200 -0.371 0.000 2.097 243 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 243 E C 2.356 178.833 176.600 -0.204 0.000 1.000 243 E CA 1.514 57.710 56.400 -0.341 0.000 0.804 243 E CB -0.319 29.106 29.700 -0.459 0.000 0.740 243 E HN 0.600 nan 8.360 nan 0.000 0.454 244 A N 0.902 123.638 122.820 -0.141 0.000 1.908 244 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 244 A C 2.039 179.520 177.584 -0.172 0.000 1.181 244 A CA 1.581 53.599 52.037 -0.032 0.000 0.627 244 A CB -0.800 18.292 19.000 0.153 0.000 0.818 244 A HN 0.434 nan 8.150 nan 0.000 0.445 245 Y N 0.605 120.520 120.300 -0.642 0.000 2.145 245 Y HA -0.170 4.379 4.550 -0.001 0.000 0.286 245 Y C 2.287 177.878 175.900 -0.515 0.000 1.145 245 Y CA 1.976 59.389 58.100 -1.143 0.000 1.148 245 Y CB -0.471 37.282 38.460 -1.179 0.000 0.981 245 Y HN 0.049 nan 8.280 nan 0.000 0.507 246 V N 1.214 120.879 119.914 -0.415 0.000 2.343 246 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 246 V C 2.573 178.491 176.094 -0.292 0.000 1.051 246 V CA 2.353 64.439 62.300 -0.356 0.000 1.036 246 V CB -0.779 30.942 31.823 -0.169 0.000 0.654 246 V HN 0.394 nan 8.190 nan 0.000 0.451 247 R N 0.227 120.602 120.500 -0.208 0.000 2.075 247 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 247 R C 2.285 178.531 176.300 -0.090 0.000 1.126 247 R CA 1.614 57.642 56.100 -0.120 0.000 0.963 247 R CB -0.468 29.789 30.300 -0.072 0.000 0.858 247 R HN 0.469 nan 8.270 nan 0.000 0.435 248 A N 0.183 122.952 122.820 -0.085 0.000 1.933 248 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 248 A C 2.239 179.823 177.584 0.001 0.000 1.175 248 A CA 1.523 53.586 52.037 0.043 0.000 0.628 248 A CB -0.482 18.689 19.000 0.286 0.000 0.814 248 A HN 0.234 nan 8.150 nan 0.000 0.444 249 V N 0.124 119.922 119.914 -0.192 0.000 2.307 249 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 249 V C 2.426 178.465 176.094 -0.092 0.000 1.045 249 V CA 2.366 64.569 62.300 -0.163 0.000 1.024 249 V CB -0.599 30.998 31.823 -0.377 0.000 0.651 249 V HN 0.553 nan 8.190 nan 0.000 0.449 250 K N 0.596 120.930 120.400 -0.109 0.000 2.155 250 K HA -0.146 4.173 4.320 -0.001 0.000 0.203 250 K C 1.606 178.186 176.600 -0.033 0.000 1.052 250 K CA 1.499 57.747 56.287 -0.065 0.000 0.948 250 K CB -0.255 32.203 32.500 -0.070 0.000 0.728 250 K HN 0.696 nan 8.250 nan 0.000 0.448 251 D N -0.948 119.439 120.400 -0.021 0.000 2.339 251 D HA 0.018 4.657 4.640 -0.001 0.000 0.217 251 D C 1.013 177.321 176.300 0.013 0.000 1.050 251 D CA 0.701 54.701 54.000 -0.000 0.000 0.856 251 D CB 0.327 41.132 40.800 0.008 0.000 0.922 251 D HN 0.215 nan 8.370 nan 0.000 0.518 252 G N 0.030 108.840 108.800 0.018 0.000 2.141 252 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.242 252 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.242 252 G C 1.048 175.975 174.900 0.045 0.000 0.982 252 G CA 0.755 45.866 45.100 0.019 0.000 0.662 252 G HN 0.699 nan 8.290 nan 0.000 0.527 253 S N -1.407 114.345 115.700 0.086 0.000 2.503 253 S HA 0.518 4.988 4.470 -0.001 0.000 0.217 253 S C 0.601 175.335 174.600 0.222 0.000 0.999 253 S CA 0.197 58.472 58.200 0.124 0.000 0.914 253 S CB 0.265 63.544 63.200 0.131 0.000 0.782 253 S HN 0.843 nan 8.310 nan 0.000 0.520 254 F N 4.151 124.168 119.950 0.111 0.000 2.443 254 F HA 0.644 5.170 4.527 -0.001 0.000 0.335 254 F C -2.640 173.204 175.800 0.073 0.000 1.104 254 F CA -2.429 55.650 58.000 0.132 0.000 1.013 254 F CB 1.530 40.683 39.000 0.255 0.000 1.136 254 F HN -0.051 nan 8.300 nan 0.000 0.470 255 P HA 0.289 nan 4.420 nan 0.000 0.281 255 P C -0.485 176.660 177.300 -0.258 0.000 1.249 255 P CA -0.271 62.130 63.100 -1.166 0.000 0.810 255 P CB 1.166 32.324 31.700 -0.903 0.000 1.008 256 G N 1.803 110.687 108.800 0.139 0.000 2.528 256 G HA2 0.340 4.300 3.960 -0.001 0.000 0.289 256 G HA3 0.340 4.300 3.960 -0.001 0.000 0.289 256 G C -1.779 173.095 174.900 -0.044 0.000 1.192 256 G CA -1.474 43.679 45.100 0.088 0.000 0.921 256 G HN 0.243 nan 8.290 nan 0.000 0.512 257 P HA -0.095 nan 4.420 nan 0.000 0.216 257 P C 1.252 178.487 177.300 -0.108 0.000 1.150 257 P CA 1.222 64.280 63.100 -0.070 0.000 0.837 257 P CB 0.196 31.863 31.700 -0.056 0.000 0.786 258 E N -1.773 118.293 120.200 -0.222 0.000 2.338 258 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 258 E C 1.173 177.635 176.600 -0.230 0.000 1.007 258 E CA 1.040 57.281 56.400 -0.265 0.000 0.849 258 E CB -1.075 28.392 29.700 -0.389 0.000 0.774 258 E HN 0.565 nan 8.360 nan 0.000 0.506 259 H N -0.274 118.827 119.070 0.051 0.000 2.551 259 H HA 0.202 4.757 4.556 -0.001 0.000 0.271 259 H C 0.474 175.868 175.328 0.111 0.000 0.984 259 H CA 0.118 56.232 56.048 0.110 0.000 1.164 259 H CB 0.397 30.162 29.762 0.005 0.000 1.437 259 H HN 0.058 nan 8.280 nan 0.000 0.550 260 S N 0.130 115.899 115.700 0.114 0.000 2.600 260 S HA -0.001 4.468 4.470 -0.001 0.000 0.265 260 S C 0.298 175.008 174.600 0.183 0.000 1.325 260 S CA -0.920 57.329 58.200 0.082 0.000 1.002 260 S CB 0.787 64.015 63.200 0.046 0.000 0.921 260 S HN 0.283 nan 8.310 nan 0.000 0.554 261 F N 0.000 119.930 119.950 -0.033 0.000 2.286 261 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 261 F CA 0.000 58.047 58.000 0.078 0.000 1.383 261 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574