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 1efa_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPVTLYDVAE YAGVSYQTVS RVVNQASHVS AKTREKVEAA MAELNYIPNR DATA SEQUENCE VAQQLAGKQS LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER DATA SEQUENCE SGVEACKTAV HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DATA SEQUENCE DQTPINSIIF SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW DATA SEQUENCE HKYLTRNQIQ PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL DATA SEQUENCE GAMRAITESG LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DATA SEQUENCE DRLLQLSQGQ AVKGNQLLPV SLVKRKTT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 nan 32.500 nan 0.000 1.064 3 P HA 0.130 nan 4.420 nan 0.000 0.269 3 P C 0.445 177.762 177.300 0.028 0.000 1.200 3 P CA -0.325 62.779 63.100 0.007 0.000 0.779 3 P CB 0.466 32.162 31.700 -0.007 0.000 0.841 4 V N -0.248 119.697 119.914 0.052 0.000 2.557 4 V HA 0.102 4.222 4.120 0.000 0.000 0.301 4 V C 0.263 176.441 176.094 0.139 0.000 1.026 4 V CA -0.048 62.303 62.300 0.085 0.000 1.137 4 V CB -0.382 31.505 31.823 0.106 0.000 0.917 4 V HN 0.569 nan 8.190 nan 0.000 0.484 5 T N 5.048 119.642 114.554 0.067 0.000 2.862 5 T HA 0.412 4.762 4.350 0.000 0.000 0.276 5 T C 0.854 175.527 174.700 -0.045 0.000 0.974 5 T CA -0.297 61.813 62.100 0.016 0.000 0.966 5 T CB 1.451 70.262 68.868 -0.096 0.000 1.072 5 T HN 0.648 nan 8.240 nan 0.000 0.538 6 L N -0.000 121.162 121.223 -0.101 0.000 2.291 6 L HA 0.103 4.443 4.340 0.000 0.000 0.214 6 L C 1.875 178.793 176.870 0.080 0.000 1.120 6 L CA 1.360 56.104 54.840 -0.161 0.000 0.799 6 L CB -0.844 41.202 42.059 -0.023 0.000 0.925 6 L HN 0.719 nan 8.230 nan 0.000 0.446 7 Y N -0.898 119.396 120.300 -0.009 0.000 2.220 7 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 7 Y C 2.200 178.107 175.900 0.011 0.000 1.129 7 Y CA 0.356 58.477 58.100 0.035 0.000 1.161 7 Y CB -0.100 38.390 38.460 0.049 0.000 0.997 7 Y HN 0.225 nan 8.280 nan 0.000 0.522 8 D N -0.030 120.465 120.400 0.159 0.000 2.182 8 D HA -0.158 4.482 4.640 0.000 0.000 0.201 8 D C 2.079 178.420 176.300 0.068 0.000 0.986 8 D CA 1.051 55.109 54.000 0.097 0.000 0.847 8 D CB -0.398 40.432 40.800 0.050 0.000 0.942 8 D HN 0.135 nan 8.370 nan 0.000 0.467 9 V N 0.902 120.803 119.914 -0.022 0.000 2.719 9 V HA -0.096 4.024 4.120 0.000 0.000 0.252 9 V C 2.428 178.541 176.094 0.031 0.000 1.065 9 V CA 1.205 63.481 62.300 -0.041 0.000 1.086 9 V CB -0.601 31.088 31.823 -0.224 0.000 0.700 9 V HN 0.167 nan 8.190 nan 0.000 0.467 10 A N 1.413 124.260 122.820 0.045 0.000 1.883 10 A HA -0.281 4.039 4.320 0.000 0.000 0.217 10 A C 2.239 179.843 177.584 0.033 0.000 1.186 10 A CA 2.193 54.254 52.037 0.040 0.000 0.624 10 A CB -0.403 18.632 19.000 0.057 0.000 0.822 10 A HN 0.779 nan 8.150 nan 0.000 0.444 11 E N -2.701 117.534 120.200 0.058 0.000 2.170 11 E HA -0.119 4.231 4.350 0.000 0.000 0.191 11 E C 1.485 178.115 176.600 0.049 0.000 0.981 11 E CA 0.765 57.188 56.400 0.037 0.000 0.830 11 E CB -0.414 29.310 29.700 0.039 0.000 0.775 11 E HN 0.607 nan 8.360 nan 0.000 0.470 12 Y N 0.739 121.033 120.300 -0.010 0.000 2.488 12 Y HA 0.253 4.803 4.550 0.000 0.000 0.319 12 Y C 1.144 177.035 175.900 -0.014 0.000 1.212 12 Y CA 0.377 58.472 58.100 -0.009 0.000 1.273 12 Y CB 0.286 38.742 38.460 -0.005 0.000 1.074 12 Y HN 0.261 nan 8.280 nan 0.000 0.503 13 A N -2.096 120.780 122.820 0.094 0.000 2.710 13 A HA 0.436 4.756 4.320 0.000 0.000 0.212 13 A C 1.534 179.122 177.584 0.007 0.000 1.358 13 A CA 0.394 52.464 52.037 0.055 0.000 1.048 13 A CB -0.432 18.602 19.000 0.057 0.000 1.345 13 A HN 0.523 nan 8.150 nan 0.000 0.583 14 G N -0.205 108.591 108.800 -0.008 0.000 2.153 14 G HA2 -0.075 3.885 3.960 0.000 0.000 0.252 14 G HA3 -0.075 3.885 3.960 0.000 0.000 0.252 14 G C 0.592 175.473 174.900 -0.031 0.000 0.994 14 G CA 1.007 46.092 45.100 -0.026 0.000 0.698 14 G HN 1.916 nan 8.290 nan 0.000 0.521 15 V N -2.846 117.052 119.914 -0.027 0.000 3.285 15 V HA 0.995 5.115 4.120 0.000 0.000 0.302 15 V C 0.735 176.788 176.094 -0.070 0.000 1.247 15 V CA 0.223 62.496 62.300 -0.045 0.000 1.035 15 V CB 1.306 33.110 31.823 -0.032 0.000 1.223 15 V HN 1.346 nan 8.190 nan 0.000 0.475 16 S N -0.641 114.993 115.700 -0.110 0.000 2.745 16 S HA 0.449 4.919 4.470 0.000 0.000 0.292 16 S C 0.728 175.262 174.600 -0.111 0.000 1.133 16 S CA 0.152 58.227 58.200 -0.207 0.000 0.998 16 S CB 0.894 63.870 63.200 -0.373 0.000 1.087 16 S HN 1.266 nan 8.310 nan 0.000 0.551 17 Y N -0.925 119.385 120.300 0.017 0.000 2.352 17 Y HA 0.059 4.609 4.550 0.000 0.000 0.292 17 Y C 2.426 178.365 175.900 0.066 0.000 1.136 17 Y CA 1.400 59.558 58.100 0.097 0.000 1.227 17 Y CB -1.199 37.404 38.460 0.239 0.000 0.991 17 Y HN 0.655 nan 8.280 nan 0.000 0.545 18 Q N 1.081 120.975 119.800 0.155 0.000 2.123 18 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 18 Q C 2.003 178.045 176.000 0.070 0.000 0.966 18 Q CA 2.439 58.349 55.803 0.177 0.000 0.845 18 Q CB -0.623 28.146 28.738 0.052 0.000 0.907 18 Q HN 0.521 nan 8.270 nan 0.000 0.439 19 T N 0.011 114.564 114.554 -0.002 0.000 2.635 19 T HA -0.161 4.189 4.350 0.000 0.000 0.267 19 T C 1.773 176.488 174.700 0.025 0.000 1.040 19 T CA 1.853 63.953 62.100 -0.001 0.000 1.156 19 T CB -0.528 68.325 68.868 -0.026 0.000 0.863 19 T HN 0.151 nan 8.240 nan 0.000 0.430 20 V N 1.335 121.268 119.914 0.031 0.000 2.287 20 V HA -0.191 3.929 4.120 0.000 0.000 0.248 20 V C 2.702 178.830 176.094 0.057 0.000 1.053 20 V CA 1.985 64.298 62.300 0.022 0.000 1.027 20 V CB -1.144 30.665 31.823 -0.023 0.000 0.646 20 V HN 0.524 nan 8.190 nan 0.000 0.447 21 S N -0.098 115.658 115.700 0.093 0.000 2.359 21 S HA -0.291 4.179 4.470 0.000 0.000 0.223 21 S C 2.206 176.855 174.600 0.082 0.000 1.039 21 S CA 2.110 60.375 58.200 0.107 0.000 1.042 21 S CB -0.284 62.998 63.200 0.136 0.000 0.915 21 S HN 0.587 nan 8.310 nan 0.000 0.439 22 R N 0.091 120.631 120.500 0.067 0.000 2.094 22 R HA -0.100 4.240 4.340 0.000 0.000 0.239 22 R C 2.325 178.653 176.300 0.047 0.000 1.137 22 R CA 1.866 57.996 56.100 0.050 0.000 0.943 22 R CB -1.092 29.230 30.300 0.036 0.000 0.850 22 R HN 0.388 nan 8.270 nan 0.000 0.433 23 V N 0.862 120.804 119.914 0.046 0.000 2.252 23 V HA -0.257 3.863 4.120 0.000 0.000 0.249 23 V C 2.462 178.592 176.094 0.061 0.000 1.056 23 V CA 1.987 64.314 62.300 0.046 0.000 1.022 23 V CB -0.589 31.259 31.823 0.041 0.000 0.641 23 V HN 0.153 nan 8.190 nan 0.000 0.445 24 V N 0.477 120.442 119.914 0.085 0.000 2.407 24 V HA -0.219 3.901 4.120 0.000 0.000 0.248 24 V C 1.877 178.014 176.094 0.071 0.000 1.055 24 V CA 2.040 64.404 62.300 0.107 0.000 1.049 24 V CB -0.801 31.127 31.823 0.174 0.000 0.662 24 V HN 0.631 nan 8.190 nan 0.000 0.455 25 N N 0.356 119.092 118.700 0.061 0.000 2.383 25 N HA 0.070 4.810 4.740 0.000 0.000 0.192 25 N C 1.183 176.714 175.510 0.034 0.000 1.141 25 N CA 0.797 53.873 53.050 0.043 0.000 0.851 25 N CB 0.262 38.775 38.487 0.043 0.000 0.976 25 N HN 0.693 nan 8.380 nan 0.000 0.465 26 Q N -0.633 119.188 119.800 0.035 0.000 2.457 26 Q HA -0.207 4.133 4.340 0.000 0.000 0.283 26 Q C 0.507 176.522 176.000 0.024 0.000 1.234 26 Q CA 1.065 56.884 55.803 0.027 0.000 0.877 26 Q CB -2.667 nan 28.738 nan 0.000 1.250 26 Q HN 0.607 nan 8.270 nan 0.000 0.481 27 A N -0.611 122.226 122.820 0.028 0.000 2.433 27 A HA 0.768 5.088 4.320 0.000 0.000 0.250 27 A C 1.049 178.645 177.584 0.020 0.000 1.113 27 A CA 0.771 52.823 52.037 0.025 0.000 0.794 27 A CB 0.019 nan 19.000 nan 0.000 1.067 27 A HN 2.384 nan 8.150 nan 0.000 0.510 28 S N -1.564 114.146 115.700 0.017 0.000 2.437 28 S HA 0.674 5.144 4.470 0.000 0.000 0.305 28 S C 0.183 174.791 174.600 0.012 0.000 1.109 28 S CA 0.859 59.067 58.200 0.014 0.000 1.099 28 S CB -0.056 nan 63.200 nan 0.000 1.004 28 S HN 2.620 nan 8.310 nan 0.000 0.475 29 H N -1.496 117.581 119.070 0.010 0.000 3.489 29 H HA 0.393 4.949 4.556 0.000 0.000 0.358 29 H C -0.255 175.077 175.328 0.007 0.000 1.379 29 H CA -0.222 55.831 56.048 0.008 0.000 1.434 29 H CB -2.343 nan 29.762 nan 0.000 1.395 29 H HN 2.407 nan 8.280 nan 0.000 0.472 30 V N -0.185 119.733 119.914 0.007 0.000 2.881 30 V HA 0.949 5.069 4.120 0.000 0.000 0.316 30 V C 1.382 177.478 176.094 0.003 0.000 1.070 30 V CA -0.057 62.247 62.300 0.007 0.000 0.976 30 V CB 1.586 nan 31.823 nan 0.000 1.038 30 V HN 2.095 nan 8.190 nan 0.000 0.446 31 S N 1.893 117.594 115.700 0.001 0.000 3.009 31 S HA 0.503 4.973 4.470 0.000 0.000 0.243 31 S C 1.538 176.139 174.600 0.001 0.000 1.012 31 S CA 1.302 59.502 58.200 -0.001 0.000 1.113 31 S CB -1.101 nan 63.200 nan 0.000 0.827 31 S HN 2.760 nan 8.310 nan 0.000 0.495 32 A N 0.382 123.204 122.820 0.004 0.000 3.941 32 A HA -0.376 3.944 4.320 0.000 0.000 0.355 32 A C 2.199 179.787 177.584 0.006 0.000 1.675 32 A CA 3.669 55.709 52.037 0.005 0.000 0.874 32 A CB -1.973 nan 19.000 nan 0.000 1.486 32 A HN 1.704 nan 8.150 nan 0.000 0.583 33 K N -1.237 119.165 120.400 0.004 0.000 2.283 33 K HA 0.218 4.538 4.320 0.000 0.000 0.202 33 K C 2.948 179.552 176.600 0.006 0.000 1.048 33 K CA 2.483 58.773 56.287 0.005 0.000 0.948 33 K CB -2.070 nan 32.500 nan 0.000 0.742 33 K HN 2.040 nan 8.250 nan 0.000 0.458 34 T N 0.686 115.242 114.554 0.004 0.000 2.684 34 T HA -0.088 4.262 4.350 0.000 0.000 0.267 34 T C 2.468 177.173 174.700 0.009 0.000 1.036 34 T CA 3.251 65.353 62.100 0.004 0.000 1.148 34 T CB -0.677 nan 68.868 nan 0.000 0.863 34 T HN 0.605 nan 8.240 nan 0.000 0.436 35 R N 0.954 121.461 120.500 0.011 0.000 2.096 35 R HA 0.149 4.489 4.340 0.000 0.000 0.235 35 R C 2.511 178.823 176.300 0.019 0.000 1.127 35 R CA 2.299 58.408 56.100 0.016 0.000 0.968 35 R CB -1.864 nan 30.300 nan 0.000 0.861 35 R HN 0.824 nan 8.270 nan 0.000 0.440 36 E N 0.331 120.541 120.200 0.017 0.000 2.085 36 E HA -0.167 4.183 4.350 0.000 0.000 0.194 36 E C 2.509 179.122 176.600 0.022 0.000 0.994 36 E CA 2.518 58.929 56.400 0.019 0.000 0.801 36 E CB -0.991 nan 29.700 nan 0.000 0.743 36 E HN 0.840 nan 8.360 nan 0.000 0.453 37 K N 0.358 120.771 120.400 0.021 0.000 2.031 37 K HA 0.164 4.484 4.320 0.000 0.000 0.205 37 K C 2.609 179.230 176.600 0.035 0.000 1.049 37 K CA 1.198 57.501 56.287 0.026 0.000 0.939 37 K CB -1.095 nan 32.500 nan 0.000 0.717 37 K HN 0.330 nan 8.250 nan 0.000 0.438 38 V N 2.062 121.992 119.914 0.027 0.000 2.255 38 V HA -0.326 3.794 4.120 0.000 0.000 0.247 38 V C 2.489 178.602 176.094 0.032 0.000 1.051 38 V CA 2.430 64.746 62.300 0.026 0.000 1.018 38 V CB -0.629 31.204 31.823 0.016 0.000 0.641 38 V HN 0.674 nan 8.190 nan 0.000 0.445 39 E N 0.229 120.450 120.200 0.035 0.000 2.097 39 E HA -0.255 4.095 4.350 0.000 0.000 0.196 39 E C 2.292 178.917 176.600 0.042 0.000 1.000 39 E CA 1.419 57.844 56.400 0.042 0.000 0.804 39 E CB -0.365 29.358 29.700 0.038 0.000 0.740 39 E HN 0.621 nan 8.360 nan 0.000 0.454 40 A N 1.355 124.200 122.820 0.042 0.000 1.933 40 A HA -0.081 4.239 4.320 0.000 0.000 0.218 40 A C 2.368 179.985 177.584 0.055 0.000 1.175 40 A CA 1.560 53.625 52.037 0.046 0.000 0.628 40 A CB -0.494 18.534 19.000 0.048 0.000 0.814 40 A HN 0.295 nan 8.150 nan 0.000 0.444 41 A N 0.615 123.476 122.820 0.068 0.000 1.898 41 A HA -0.113 4.207 4.320 0.000 0.000 0.216 41 A C 2.292 179.868 177.584 -0.013 0.000 1.181 41 A CA 1.938 54.028 52.037 0.087 0.000 0.620 41 A CB -0.675 18.399 19.000 0.124 0.000 0.819 41 A HN 0.768 nan 8.150 nan 0.000 0.442 42 M N -1.485 118.117 119.600 0.004 0.000 2.319 42 M HA 0.207 4.687 4.480 0.000 0.000 0.265 42 M C 2.118 178.448 176.300 0.050 0.000 1.068 42 M CA 1.390 56.706 55.300 0.028 0.000 1.118 42 M CB -0.463 32.197 32.600 0.100 0.000 1.395 42 M HN 0.196 nan 8.290 nan 0.000 0.435 43 A N 1.199 124.040 122.820 0.034 0.000 1.898 43 A HA -0.102 4.219 4.320 0.000 0.000 0.216 43 A C 2.075 179.658 177.584 -0.003 0.000 1.181 43 A CA 1.574 53.626 52.037 0.025 0.000 0.620 43 A CB -0.486 18.529 19.000 0.026 0.000 0.819 43 A HN 0.526 nan 8.150 nan 0.000 0.442 44 E N -0.239 119.946 120.200 -0.025 0.000 2.347 44 E HA -0.008 4.342 4.350 0.000 0.000 0.196 44 E C 1.512 178.039 176.600 -0.121 0.000 1.008 44 E CA 0.589 56.956 56.400 -0.055 0.000 0.852 44 E CB -0.150 29.530 29.700 -0.033 0.000 0.783 44 E HN 0.661 nan 8.360 nan 0.000 0.505 45 L N 0.172 121.307 121.223 -0.145 0.000 2.640 45 L HA 0.125 4.465 4.340 0.000 0.000 0.230 45 L C 0.089 176.935 176.870 -0.039 0.000 1.123 45 L CA -0.274 54.474 54.840 -0.153 0.000 0.900 45 L CB -0.148 41.775 42.059 -0.227 0.000 1.146 45 L HN 0.044 nan 8.230 nan 0.000 0.484 46 N N 0.506 119.202 118.700 -0.006 0.000 2.648 46 N HA -0.315 4.425 4.740 0.000 0.000 0.265 46 N C -0.643 174.899 175.510 0.054 0.000 1.100 46 N CA 0.265 53.323 53.050 0.014 0.000 0.715 46 N CB -1.268 37.213 38.487 -0.010 0.000 0.881 46 N HN 0.320 nan 8.380 nan 0.000 0.548 47 Y N 2.441 122.713 120.300 -0.046 0.000 2.313 47 Y HA 0.618 5.168 4.550 0.000 0.000 0.332 47 Y C 0.078 175.961 175.900 -0.028 0.000 1.071 47 Y CA -0.797 57.280 58.100 -0.037 0.000 1.169 47 Y CB 0.697 39.138 38.460 -0.031 0.000 1.192 47 Y HN 0.282 nan 8.280 nan 0.000 0.487 48 I N 9.174 129.325 120.570 -0.698 0.000 2.448 48 I HA 0.291 4.461 4.170 0.000 0.000 0.281 48 I C -2.363 173.281 176.117 -0.787 0.000 1.027 48 I CA -2.137 58.794 61.300 -0.615 0.000 1.111 48 I CB 1.551 39.383 38.000 -0.280 0.000 1.236 48 I HN 0.557 nan 8.210 nan 0.000 0.452 49 P HA -0.095 nan 4.420 nan 0.000 0.256 49 P C -0.137 177.032 177.300 -0.217 0.000 1.173 49 P CA 0.113 62.948 63.100 -0.443 0.000 0.768 49 P CB 0.207 31.788 31.700 -0.199 0.000 0.758 50 N N 3.924 122.546 118.700 -0.130 0.000 2.454 50 N HA -0.033 4.707 4.740 0.000 0.000 0.285 50 N C 1.105 176.576 175.510 -0.065 0.000 1.233 50 N CA 0.252 53.250 53.050 -0.087 0.000 1.036 50 N CB 0.004 38.455 38.487 -0.060 0.000 1.423 50 N HN 0.247 nan 8.380 nan 0.000 0.495 51 R N 1.534 121.992 120.500 -0.069 0.000 2.154 51 R HA -0.144 4.196 4.340 0.000 0.000 0.248 51 R C 1.681 177.957 176.300 -0.041 0.000 1.155 51 R CA 1.314 57.384 56.100 -0.050 0.000 0.979 51 R CB 0.001 30.271 30.300 -0.051 0.000 0.869 51 R HN 0.365 nan 8.270 nan 0.000 0.452 52 V N 0.535 120.423 119.914 -0.044 0.000 2.332 52 V HA -0.274 3.846 4.120 0.000 0.000 0.248 52 V C 2.421 178.493 176.094 -0.036 0.000 1.055 52 V CA 2.061 64.338 62.300 -0.038 0.000 1.038 52 V CB -0.751 31.048 31.823 -0.040 0.000 0.651 52 V HN 0.431 nan 8.190 nan 0.000 0.450 53 A N -0.920 121.876 122.820 -0.040 0.000 1.929 53 A HA -0.221 4.099 4.320 0.000 0.000 0.216 53 A C 2.203 179.768 177.584 -0.032 0.000 1.176 53 A CA 1.553 53.566 52.037 -0.041 0.000 0.628 53 A CB -0.434 18.534 19.000 -0.054 0.000 0.816 53 A HN 0.609 nan 8.150 nan 0.000 0.444 54 Q N -0.844 118.940 119.800 -0.026 0.000 2.096 54 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 54 Q C 2.331 178.322 176.000 -0.015 0.000 0.982 54 Q CA 1.862 57.656 55.803 -0.015 0.000 0.850 54 Q CB -0.197 28.533 28.738 -0.012 0.000 0.901 54 Q HN 0.874 nan 8.270 nan 0.000 0.422 55 Q N 0.523 120.312 119.800 -0.019 0.000 2.046 55 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 55 Q C 2.107 178.098 176.000 -0.015 0.000 0.975 55 Q CA 1.028 56.821 55.803 -0.017 0.000 0.836 55 Q CB -0.088 28.638 28.738 -0.020 0.000 0.896 55 Q HN 0.303 nan 8.270 nan 0.000 0.428 56 L N 0.771 121.982 121.223 -0.019 0.000 2.042 56 L HA -0.094 4.246 4.340 0.000 0.000 0.210 56 L C 2.210 179.071 176.870 -0.016 0.000 1.076 56 L CA 2.172 57.001 54.840 -0.018 0.000 0.749 56 L CB -0.815 41.230 42.059 -0.022 0.000 0.893 56 L HN 0.312 nan 8.230 nan 0.000 0.432 57 A N -1.238 121.572 122.820 -0.018 0.000 2.178 57 A HA 0.204 4.524 4.320 0.000 0.000 0.218 57 A C 1.832 179.412 177.584 -0.006 0.000 1.157 57 A CA 1.178 53.206 52.037 -0.015 0.000 0.689 57 A CB -0.964 18.025 19.000 -0.018 0.000 0.787 57 A HN 0.900 nan 8.150 nan 0.000 0.465 58 G N -1.264 107.533 108.800 -0.005 0.000 2.184 58 G HA2 -0.228 3.733 3.960 0.000 0.000 0.206 58 G HA3 -0.228 3.733 3.960 0.000 0.000 0.206 58 G C 0.245 175.145 174.900 0.001 0.000 0.995 58 G CA 0.250 45.349 45.100 -0.001 0.000 0.651 58 G HN 0.723 nan 8.290 nan 0.000 0.511 59 K N 0.940 121.340 120.400 0.000 0.000 2.405 59 K HA 0.220 4.540 4.320 0.000 0.000 0.276 59 K C 0.602 177.201 176.600 -0.000 0.000 1.099 59 K CA 0.024 56.312 56.287 0.002 0.000 1.120 59 K CB 0.232 32.733 32.500 0.002 0.000 0.877 59 K HN 0.180 nan 8.250 nan 0.000 0.472 60 Q N 2.883 122.684 119.800 0.002 0.000 2.388 60 Q HA 0.045 4.385 4.340 0.000 0.000 0.246 60 Q C -1.287 174.711 176.000 -0.002 0.000 1.246 60 Q CA 0.510 56.313 55.803 -0.000 0.000 0.895 60 Q CB 0.296 29.035 28.738 0.002 0.000 1.510 60 Q HN 0.473 nan 8.270 nan 0.000 0.503 61 S N 4.633 120.330 115.700 -0.005 0.000 2.640 61 S HA 0.337 4.807 4.470 0.000 0.000 0.320 61 S C -0.415 174.179 174.600 -0.010 0.000 1.097 61 S CA -0.871 57.324 58.200 -0.008 0.000 1.092 61 S CB 0.388 63.581 63.200 -0.011 0.000 0.988 61 S HN 0.685 nan 8.310 nan 0.000 0.470 62 L N 2.717 123.934 121.223 -0.009 0.000 2.678 62 L HA 0.327 4.667 4.340 0.000 0.000 0.276 62 L C -0.337 176.524 176.870 -0.015 0.000 1.142 62 L CA 0.034 54.868 54.840 -0.011 0.000 0.961 62 L CB -0.385 41.668 42.059 -0.010 0.000 1.291 62 L HN 0.476 nan 8.230 nan 0.000 0.476 63 L N 6.398 127.612 121.223 -0.016 0.000 2.277 63 L HA 0.489 4.829 4.340 0.000 0.000 0.284 63 L C -0.161 176.695 176.870 -0.023 0.000 1.028 63 L CA -0.497 54.331 54.840 -0.020 0.000 0.835 63 L CB 1.321 43.368 42.059 -0.020 0.000 1.215 63 L HN 0.666 nan 8.230 nan 0.000 0.425 64 I N 4.421 124.976 120.570 -0.026 0.000 2.416 64 I HA 0.241 4.411 4.170 0.000 0.000 0.288 64 I C 1.018 177.113 176.117 -0.036 0.000 1.051 64 I CA -0.114 61.168 61.300 -0.031 0.000 1.375 64 I CB 1.374 39.355 38.000 -0.031 0.000 1.407 64 I HN 0.602 nan 8.210 nan 0.000 0.516 65 G N 5.281 114.055 108.800 -0.043 0.000 2.389 65 G HA2 0.611 4.571 3.960 0.000 0.000 0.328 65 G HA3 0.611 4.571 3.960 0.000 0.000 0.328 65 G C -0.991 173.873 174.900 -0.059 0.000 1.133 65 G CA -0.325 44.746 45.100 -0.047 0.000 0.891 65 G HN 0.378 nan 8.290 nan 0.000 0.485 66 V N 0.828 120.709 119.914 -0.056 0.000 2.524 66 V HA 0.636 4.756 4.120 0.000 0.000 0.297 66 V C 0.082 176.143 176.094 -0.055 0.000 1.035 66 V CA -0.875 61.389 62.300 -0.060 0.000 0.867 66 V CB 1.425 33.219 31.823 -0.047 0.000 1.004 66 V HN 1.133 nan 8.190 nan 0.000 0.426 67 A N 3.266 126.046 122.820 -0.066 0.000 2.260 67 A HA 0.853 5.173 4.320 0.000 0.000 0.314 67 A C -0.051 177.532 177.584 -0.001 0.000 1.257 67 A CA -0.303 51.701 52.037 -0.055 0.000 0.871 67 A CB 1.297 20.241 19.000 -0.094 0.000 1.166 67 A HN 0.793 nan 8.150 nan 0.000 0.522 68 T N 1.120 115.696 114.554 0.036 0.000 2.883 68 T HA 0.591 4.941 4.350 0.000 0.000 0.296 68 T C 0.249 175.050 174.700 0.169 0.000 1.117 68 T CA -0.292 61.862 62.100 0.089 0.000 1.006 68 T CB 1.198 70.080 68.868 0.023 0.000 1.191 68 T HN 0.613 nan 8.240 nan 0.000 0.508 69 S N 1.347 117.145 115.700 0.164 0.000 2.608 69 S HA 0.356 4.826 4.470 0.000 0.000 0.261 69 S C 0.291 174.932 174.600 0.068 0.000 1.314 69 S CA -0.455 57.829 58.200 0.141 0.000 0.992 69 S CB 0.900 64.109 63.200 0.015 0.000 0.935 69 S HN 0.835 nan 8.310 nan 0.000 0.564 70 S N 0.242 115.977 115.700 0.060 0.000 2.593 70 S HA -0.010 4.460 4.470 0.000 0.000 0.300 70 S C 1.064 175.659 174.600 -0.008 0.000 1.267 70 S CA -0.331 57.886 58.200 0.029 0.000 1.065 70 S CB -0.384 62.836 63.200 0.033 0.000 0.807 70 S HN 0.539 nan 8.310 nan 0.000 0.499 71 L N 4.458 125.671 121.223 -0.016 0.000 2.551 71 L HA 0.016 4.356 4.340 0.000 0.000 0.228 71 L C 2.430 179.274 176.870 -0.043 0.000 1.153 71 L CA 0.771 55.585 54.840 -0.044 0.000 0.851 71 L CB -0.615 41.421 42.059 -0.039 0.000 0.959 71 L HN 0.838 nan 8.230 nan 0.000 0.451 72 A N -0.105 122.703 122.820 -0.020 0.000 2.209 72 A HA 0.113 4.433 4.320 0.000 0.000 0.212 72 A C 1.011 178.587 177.584 -0.013 0.000 1.158 72 A CA 0.380 52.411 52.037 -0.009 0.000 0.742 72 A CB -0.288 18.717 19.000 0.008 0.000 0.790 72 A HN 0.289 nan 8.150 nan 0.000 0.472 73 L N -1.517 119.683 121.223 -0.038 0.000 2.325 73 L HA 0.306 4.646 4.340 0.000 0.000 0.279 73 L C 1.496 178.303 176.870 -0.105 0.000 1.054 73 L CA -0.692 54.113 54.840 -0.059 0.000 0.804 73 L CB 0.819 42.823 42.059 -0.091 0.000 1.200 73 L HN 0.460 nan 8.230 nan 0.000 0.436 74 H N 2.790 121.751 119.070 -0.181 0.000 2.287 74 H HA -0.259 4.297 4.556 0.000 0.000 0.292 74 H C 1.864 176.962 175.328 -0.384 0.000 1.068 74 H CA 2.516 58.428 56.048 -0.227 0.000 1.192 74 H CB 0.184 29.832 29.762 -0.189 0.000 1.360 74 H HN 0.785 nan 8.280 nan 0.000 0.516 75 A N 0.472 122.957 122.820 -0.560 0.000 1.892 75 A HA -0.144 4.176 4.320 0.000 0.000 0.218 75 A C -0.023 177.188 177.584 -0.621 0.000 1.188 75 A CA 2.060 53.540 52.037 -0.927 0.000 0.631 75 A CB -1.612 17.028 19.000 -0.599 0.000 0.822 75 A HN 0.502 nan 8.150 nan 0.000 0.447 76 P HA -0.187 nan 4.420 nan 0.000 0.215 76 P C 2.069 179.233 177.300 -0.226 0.000 1.157 76 P CA 2.260 65.228 63.100 -0.220 0.000 0.868 76 P CB -0.259 31.357 31.700 -0.140 0.000 0.788 77 S N -0.862 114.683 115.700 -0.258 0.000 2.368 77 S HA -0.232 4.238 4.470 0.000 0.000 0.225 77 S C 2.024 176.471 174.600 -0.254 0.000 1.030 77 S CA 1.029 59.099 58.200 -0.216 0.000 0.999 77 S CB -1.360 61.723 63.200 -0.195 0.000 0.844 77 S HN 0.067 nan 8.310 nan 0.000 0.459 78 Q N 1.139 120.684 119.800 -0.424 0.000 2.124 78 Q HA 0.064 4.404 4.340 0.000 0.000 0.202 78 Q C 2.358 178.248 176.000 -0.184 0.000 0.977 78 Q CA 1.350 56.936 55.803 -0.361 0.000 0.850 78 Q CB -0.605 27.753 28.738 -0.634 0.000 0.901 78 Q HN 0.662 nan 8.270 nan 0.000 0.429 79 I N -0.231 120.220 120.570 -0.199 0.000 2.163 79 I HA -0.216 3.954 4.170 0.000 0.000 0.240 79 I C 2.351 178.440 176.117 -0.046 0.000 1.081 79 I CA 0.619 61.885 61.300 -0.056 0.000 1.353 79 I CB -0.317 37.661 38.000 -0.036 0.000 1.054 79 I HN -0.051 nan 8.210 nan 0.000 0.407 80 V N 1.089 120.960 119.914 -0.072 0.000 2.332 80 V HA -0.351 3.769 4.120 0.000 0.000 0.248 80 V C 2.707 178.774 176.094 -0.044 0.000 1.055 80 V CA 2.087 64.355 62.300 -0.052 0.000 1.038 80 V CB -0.989 30.799 31.823 -0.058 0.000 0.651 80 V HN 0.515 nan 8.190 nan 0.000 0.450 81 A N -0.024 122.763 122.820 -0.055 0.000 1.865 81 A HA -0.198 4.122 4.320 0.000 0.000 0.217 81 A C 2.414 179.987 177.584 -0.019 0.000 1.191 81 A CA 2.363 54.376 52.037 -0.040 0.000 0.623 81 A CB -0.933 18.036 19.000 -0.051 0.000 0.826 81 A HN 0.621 nan 8.150 nan 0.000 0.444 82 A N -0.593 122.223 122.820 -0.006 0.000 2.019 82 A HA -0.003 4.317 4.320 0.000 0.000 0.219 82 A C 2.095 179.682 177.584 0.006 0.000 1.164 82 A CA 1.374 53.420 52.037 0.014 0.000 0.644 82 A CB -0.546 18.482 19.000 0.048 0.000 0.805 82 A HN 0.530 nan 8.150 nan 0.000 0.449 83 I N -0.546 120.021 120.570 -0.004 0.000 2.162 83 I HA -0.246 3.924 4.170 0.000 0.000 0.238 83 I C 2.428 178.537 176.117 -0.014 0.000 1.076 83 I CA 1.500 62.794 61.300 -0.010 0.000 1.353 83 I CB -0.341 37.648 38.000 -0.019 0.000 1.063 83 I HN 0.272 nan 8.210 nan 0.000 0.408 84 K N 0.339 120.728 120.400 -0.018 0.000 2.063 84 K HA -0.208 4.112 4.320 0.000 0.000 0.208 84 K C 2.320 178.912 176.600 -0.014 0.000 1.048 84 K CA 1.812 58.087 56.287 -0.019 0.000 0.928 84 K CB -0.343 32.143 32.500 -0.022 0.000 0.713 84 K HN 0.227 nan 8.250 nan 0.000 0.442 85 S N 1.289 116.983 115.700 -0.011 0.000 2.351 85 S HA -0.219 4.251 4.470 0.000 0.000 0.220 85 S C 2.124 176.721 174.600 -0.005 0.000 1.035 85 S CA 1.739 59.935 58.200 -0.007 0.000 1.031 85 S CB -0.173 63.026 63.200 -0.002 0.000 0.928 85 S HN 0.226 nan 8.310 nan 0.000 0.433 86 R N 1.604 122.103 120.500 -0.003 0.000 2.120 86 R HA 0.162 4.502 4.340 0.000 0.000 0.234 86 R C 2.128 178.425 176.300 -0.006 0.000 1.123 86 R CA 1.930 58.028 56.100 -0.003 0.000 0.975 86 R CB -1.296 29.004 30.300 -0.000 0.000 0.866 86 R HN 0.421 nan 8.270 nan 0.000 0.446 87 A N 0.509 123.324 122.820 -0.010 0.000 1.930 87 A HA -0.100 4.221 4.320 0.000 0.000 0.217 87 A C 1.684 179.261 177.584 -0.011 0.000 1.175 87 A CA 1.654 53.684 52.037 -0.012 0.000 0.627 87 A CB -0.492 18.498 19.000 -0.016 0.000 0.815 87 A HN 0.415 nan 8.150 nan 0.000 0.443 88 D N -0.754 119.639 120.400 -0.011 0.000 2.144 88 D HA -0.172 4.468 4.640 0.000 0.000 0.199 88 D C 1.984 178.279 176.300 -0.009 0.000 0.984 88 D CA 1.503 55.497 54.000 -0.011 0.000 0.834 88 D CB -0.359 40.434 40.800 -0.012 0.000 0.955 88 D HN 0.698 nan 8.370 nan 0.000 0.465 89 Q N -0.029 119.767 119.800 -0.007 0.000 2.364 89 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 89 Q C 1.456 177.453 176.000 -0.004 0.000 0.970 89 Q CA 0.558 56.358 55.803 -0.005 0.000 0.888 89 Q CB 0.135 28.871 28.738 -0.003 0.000 0.951 89 Q HN 0.281 nan 8.270 nan 0.000 0.469 90 L N -1.141 120.078 121.223 -0.006 0.000 2.728 90 L HA 0.328 4.668 4.340 0.000 0.000 0.238 90 L C 0.911 177.778 176.870 -0.006 0.000 1.143 90 L CA 0.242 55.079 54.840 -0.005 0.000 0.937 90 L CB 0.573 42.629 42.059 -0.006 0.000 1.225 90 L HN 0.358 nan 8.230 nan 0.000 0.507 91 G N 1.028 109.824 108.800 -0.007 0.000 2.179 91 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 91 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 91 G C 0.267 175.161 174.900 -0.010 0.000 1.010 91 G CA 0.316 45.411 45.100 -0.008 0.000 0.736 91 G HN 0.501 nan 8.290 nan 0.000 0.513 92 A N -0.595 122.218 122.820 -0.011 0.000 2.312 92 A HA 0.879 5.199 4.320 0.000 0.000 0.328 92 A C 0.488 178.062 177.584 -0.016 0.000 1.158 92 A CA 0.650 52.679 52.037 -0.013 0.000 0.821 92 A CB 1.474 20.466 19.000 -0.013 0.000 1.170 92 A HN 1.349 nan 8.150 nan 0.000 0.490 93 S N 0.218 115.907 115.700 -0.018 0.000 2.646 93 S HA 0.662 5.132 4.470 0.000 0.000 0.276 93 S C -0.738 173.848 174.600 -0.023 0.000 1.222 93 S CA -0.372 57.816 58.200 -0.021 0.000 1.014 93 S CB 0.753 63.940 63.200 -0.023 0.000 0.991 93 S HN 0.894 nan 8.310 nan 0.000 0.533 94 V N 3.666 123.565 119.914 -0.025 0.000 2.612 94 V HA 0.527 4.647 4.120 0.000 0.000 0.301 94 V C -0.540 175.536 176.094 -0.030 0.000 1.059 94 V CA -0.746 61.538 62.300 -0.028 0.000 0.886 94 V CB 1.538 33.344 31.823 -0.027 0.000 1.007 94 V HN 0.701 nan 8.190 nan 0.000 0.426 95 V N 6.902 126.797 119.914 -0.032 0.000 2.513 95 V HA 0.893 5.013 4.120 0.000 0.000 0.299 95 V C -0.697 175.377 176.094 -0.035 0.000 1.035 95 V CA -0.291 61.989 62.300 -0.033 0.000 0.889 95 V CB 2.082 33.885 31.823 -0.033 0.000 0.988 95 V HN 1.022 nan 8.190 nan 0.000 0.440 96 V N 3.982 123.876 119.914 -0.034 0.000 2.588 96 V HA 0.788 4.908 4.120 0.000 0.000 0.304 96 V C -0.523 175.551 176.094 -0.033 0.000 1.042 96 V CA -0.045 62.234 62.300 -0.034 0.000 0.877 96 V CB 1.929 33.733 31.823 -0.032 0.000 0.996 96 V HN 1.051 nan 8.190 nan 0.000 0.425 97 S N 6.624 122.303 115.700 -0.035 0.000 2.438 97 S HA 0.592 5.062 4.470 0.000 0.000 0.316 97 S C -0.426 174.159 174.600 -0.026 0.000 1.084 97 S CA -0.666 57.513 58.200 -0.035 0.000 1.107 97 S CB 0.719 63.892 63.200 -0.045 0.000 0.981 97 S HN 0.974 nan 8.310 nan 0.000 0.466 98 M N 5.957 125.548 119.600 -0.015 0.000 2.146 98 M HA 0.439 4.919 4.480 0.000 0.000 0.357 98 M C -1.315 174.992 176.300 0.011 0.000 1.261 98 M CA -0.456 54.847 55.300 0.006 0.000 1.106 98 M CB 0.710 33.314 32.600 0.006 0.000 1.612 98 M HN 0.371 nan 8.290 nan 0.000 0.470 99 V N 6.043 125.984 119.914 0.044 0.000 2.350 99 V HA 0.224 4.344 4.120 0.000 0.000 0.276 99 V C 0.247 176.424 176.094 0.140 0.000 1.028 99 V CA -0.225 62.103 62.300 0.046 0.000 0.860 99 V CB 1.163 32.942 31.823 -0.073 0.000 0.990 99 V HN 0.979 nan 8.190 nan 0.000 0.453 100 E N 2.952 123.209 120.200 0.096 0.000 2.228 100 E HA 0.181 4.531 4.350 0.000 0.000 0.197 100 E C 0.474 177.143 176.600 0.115 0.000 0.909 100 E CA -0.185 56.275 56.400 0.101 0.000 0.911 100 E CB 0.387 30.122 29.700 0.059 0.000 0.887 100 E HN 0.563 nan 8.360 nan 0.000 0.481 101 R N 1.565 122.119 120.500 0.090 0.000 2.623 101 R HA 0.116 4.456 4.340 0.000 0.000 0.271 101 R C 0.080 176.469 176.300 0.148 0.000 1.043 101 R CA -0.018 56.135 56.100 0.088 0.000 1.083 101 R CB 0.716 31.049 30.300 0.055 0.000 0.974 101 R HN -0.053 nan 8.270 nan 0.000 0.436 102 S N 1.099 116.880 115.700 0.135 0.000 2.545 102 S HA 0.585 5.055 4.470 0.000 0.000 0.275 102 S C 0.024 174.722 174.600 0.165 0.000 1.299 102 S CA 0.440 58.745 58.200 0.176 0.000 1.048 102 S CB 0.844 64.106 63.200 0.102 0.000 0.938 102 S HN 0.830 nan 8.310 nan 0.000 0.496 103 G N 2.325 111.269 108.800 0.240 0.000 2.317 103 G HA2 0.003 3.963 3.960 0.000 0.000 0.445 103 G HA3 0.003 3.963 3.960 0.000 0.000 0.445 103 G C 0.019 175.003 174.900 0.140 0.000 1.486 103 G CA -0.331 44.864 45.100 0.157 0.000 0.991 103 G HN 0.845 nan 8.290 nan 0.000 0.660 104 V N 0.503 120.475 119.914 0.096 0.000 2.719 104 V HA -0.024 4.097 4.120 0.000 0.000 0.252 104 V C 2.542 178.633 176.094 -0.004 0.000 1.065 104 V CA 2.287 64.619 62.300 0.053 0.000 1.086 104 V CB -0.295 31.563 31.823 0.059 0.000 0.700 104 V HN 0.700 nan 8.190 nan 0.000 0.467 105 E N 0.962 121.165 120.200 0.006 0.000 2.077 105 E HA -0.159 4.191 4.350 0.000 0.000 0.193 105 E C 2.428 179.011 176.600 -0.029 0.000 0.989 105 E CA 1.538 57.935 56.400 -0.005 0.000 0.800 105 E CB -0.517 29.187 29.700 0.008 0.000 0.746 105 E HN 0.556 nan 8.360 nan 0.000 0.452 106 A N 0.868 123.665 122.820 -0.039 0.000 1.883 106 A HA -0.223 4.097 4.320 0.000 0.000 0.217 106 A C 2.580 180.061 177.584 -0.172 0.000 1.186 106 A CA 1.665 53.658 52.037 -0.073 0.000 0.624 106 A CB -1.148 17.827 19.000 -0.041 0.000 0.822 106 A HN 0.430 nan 8.150 nan 0.000 0.444 107 C N -0.462 118.657 119.300 -0.301 0.000 2.435 107 C HA -0.008 4.452 4.460 0.000 0.000 0.279 107 C C 2.653 177.537 174.990 -0.176 0.000 1.321 107 C CA 1.358 60.129 59.018 -0.412 0.000 1.752 107 C CB -1.214 26.181 27.740 -0.575 0.000 1.959 107 C HN 0.605 nan 8.230 nan 0.000 0.500 108 K N -0.238 120.105 120.400 -0.094 0.000 2.062 108 K HA -0.094 4.226 4.320 0.000 0.000 0.205 108 K C 2.048 178.648 176.600 -0.001 0.000 1.051 108 K CA 1.879 58.145 56.287 -0.035 0.000 0.941 108 K CB -0.426 32.062 32.500 -0.021 0.000 0.719 108 K HN 0.473 nan 8.250 nan 0.000 0.440 109 T N 1.319 115.872 114.554 -0.001 0.000 2.684 109 T HA -0.200 4.150 4.350 0.000 0.000 0.267 109 T C 1.985 176.698 174.700 0.022 0.000 1.036 109 T CA 1.558 63.684 62.100 0.042 0.000 1.148 109 T CB -0.291 68.581 68.868 0.008 0.000 0.863 109 T HN 0.336 nan 8.240 nan 0.000 0.436 110 A N 0.838 123.633 122.820 -0.040 0.000 1.902 110 A HA -0.065 4.255 4.320 0.000 0.000 0.217 110 A C 2.583 180.149 177.584 -0.031 0.000 1.181 110 A CA 1.473 53.476 52.037 -0.056 0.000 0.623 110 A CB -0.996 17.939 19.000 -0.108 0.000 0.818 110 A HN 0.372 nan 8.150 nan 0.000 0.443 111 V N -0.522 119.378 119.914 -0.023 0.000 2.515 111 V HA -0.269 3.851 4.120 0.000 0.000 0.250 111 V C 2.343 178.475 176.094 0.063 0.000 1.058 111 V CA 2.133 64.430 62.300 -0.005 0.000 1.064 111 V CB -1.063 30.753 31.823 -0.013 0.000 0.675 111 V HN 0.833 nan 8.190 nan 0.000 0.461 112 H N 0.598 119.644 119.070 -0.041 0.000 2.290 112 H HA -0.183 4.373 4.556 0.000 0.000 0.298 112 H C 2.381 177.691 175.328 -0.031 0.000 1.087 112 H CA 1.782 57.812 56.048 -0.031 0.000 1.291 112 H CB 0.254 29.999 29.762 -0.028 0.000 1.369 112 H HN 0.400 nan 8.280 nan 0.000 0.492 113 N N 0.674 119.358 118.700 -0.027 0.000 2.120 113 N HA -0.142 4.598 4.740 0.000 0.000 0.188 113 N C 2.031 177.512 175.510 -0.048 0.000 1.024 113 N CA 0.704 53.687 53.050 -0.111 0.000 0.852 113 N CB -0.404 38.021 38.487 -0.102 0.000 1.003 113 N HN 0.258 nan 8.380 nan 0.000 0.424 114 L N 0.710 121.919 121.223 -0.024 0.000 2.079 114 L HA -0.086 4.254 4.340 0.000 0.000 0.210 114 L C 2.048 178.913 176.870 -0.009 0.000 1.081 114 L CA 0.975 55.800 54.840 -0.024 0.000 0.752 114 L CB -0.774 41.267 42.059 -0.031 0.000 0.896 114 L HN 0.107 nan 8.230 nan 0.000 0.433 115 L N -0.960 120.275 121.223 0.020 0.000 2.056 115 L HA -0.064 4.276 4.340 0.000 0.000 0.207 115 L C 2.586 179.474 176.870 0.030 0.000 1.078 115 L CA 1.822 56.682 54.840 0.035 0.000 0.749 115 L CB -1.376 40.726 42.059 0.071 0.000 0.901 115 L HN 0.238 nan 8.230 nan 0.000 0.433 116 A N -1.213 121.622 122.820 0.026 0.000 1.978 116 A HA -0.243 4.077 4.320 0.000 0.000 0.220 116 A C 2.004 179.578 177.584 -0.017 0.000 1.170 116 A CA 1.419 53.453 52.037 -0.004 0.000 0.636 116 A CB -0.498 18.461 19.000 -0.068 0.000 0.810 116 A HN 0.594 nan 8.150 nan 0.000 0.448 117 Q N -0.935 118.851 119.800 -0.023 0.000 2.373 117 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 117 Q C -0.412 175.577 176.000 -0.018 0.000 0.942 117 Q CA -0.378 55.410 55.803 -0.025 0.000 0.953 117 Q CB 0.194 28.913 28.738 -0.031 0.000 1.022 117 Q HN 0.369 nan 8.270 nan 0.000 0.502 118 R N 0.195 120.689 120.500 -0.010 0.000 3.188 118 R HA -0.147 4.193 4.340 0.000 0.000 0.247 118 R C -0.243 176.051 176.300 -0.011 0.000 0.918 118 R CA 0.635 56.731 56.100 -0.007 0.000 0.629 118 R CB -2.770 27.526 30.300 -0.007 0.000 1.087 118 R HN 0.277 nan 8.270 nan 0.000 0.462 119 V N -1.377 118.529 119.914 -0.013 0.000 2.924 119 V HA 0.278 4.398 4.120 0.000 0.000 0.305 119 V C 1.625 177.711 176.094 -0.015 0.000 1.073 119 V CA 0.321 62.611 62.300 -0.018 0.000 1.098 119 V CB 1.871 33.679 31.823 -0.024 0.000 1.000 119 V HN 0.414 nan 8.190 nan 0.000 0.484 120 S N 0.842 116.533 115.700 -0.016 0.000 2.575 120 S HA 0.539 5.009 4.470 0.000 0.000 0.215 120 S C 0.705 175.296 174.600 -0.015 0.000 0.966 120 S CA 0.206 58.398 58.200 -0.012 0.000 0.911 120 S CB -0.436 62.757 63.200 -0.011 0.000 0.780 120 S HN 1.991 nan 8.310 nan 0.000 0.514 121 G N 0.258 109.044 108.800 -0.023 0.000 2.411 121 G HA2 0.490 4.450 3.960 0.000 0.000 0.295 121 G HA3 0.490 4.450 3.960 0.000 0.000 0.295 121 G C -1.911 172.959 174.900 -0.049 0.000 1.542 121 G CA -0.969 44.113 45.100 -0.030 0.000 0.814 121 G HN 0.228 nan 8.290 nan 0.000 0.557 122 L N 0.620 121.799 121.223 -0.072 0.000 2.354 122 L HA 0.658 4.998 4.340 0.000 0.000 0.269 122 L C -0.509 176.264 176.870 -0.161 0.000 1.005 122 L CA -1.029 53.743 54.840 -0.112 0.000 0.819 122 L CB 2.378 44.356 42.059 -0.134 0.000 1.311 122 L HN 0.382 nan 8.230 nan 0.000 0.423 123 I N 3.951 124.425 120.570 -0.161 0.000 2.411 123 I HA 0.323 4.493 4.170 0.000 0.000 0.284 123 I C -0.586 175.406 176.117 -0.208 0.000 1.012 123 I CA -0.499 60.696 61.300 -0.176 0.000 1.119 123 I CB 2.024 39.965 38.000 -0.099 0.000 1.261 123 I HN 0.317 nan 8.210 nan 0.000 0.448 124 I N 5.653 126.016 120.570 -0.346 0.000 2.306 124 I HA 0.190 4.360 4.170 0.000 0.000 0.288 124 I C 0.148 176.218 176.117 -0.077 0.000 1.036 124 I CA -0.030 61.104 61.300 -0.277 0.000 1.221 124 I CB 0.787 38.445 38.000 -0.570 0.000 1.385 124 I HN 0.653 nan 8.210 nan 0.000 0.472 125 N N 7.093 125.804 118.700 0.019 0.000 3.044 125 N HA 0.218 4.958 4.740 0.000 0.000 0.254 125 N C -1.572 174.037 175.510 0.165 0.000 1.253 125 N CA -0.291 52.802 53.050 0.072 0.000 0.944 125 N CB 0.583 39.089 38.487 0.031 0.000 1.217 125 N HN 0.521 nan 8.380 nan 0.000 0.498 126 Y N 2.325 122.654 120.300 0.049 0.000 2.442 126 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 126 Y C -2.565 173.397 175.900 0.103 0.000 1.100 126 Y CA -1.782 56.357 58.100 0.065 0.000 1.034 126 Y CB 1.935 40.425 38.460 0.051 0.000 1.285 126 Y HN 0.292 nan 8.280 nan 0.000 0.440 127 P HA 0.052 nan 4.420 nan 0.000 0.260 127 P C -1.214 176.130 177.300 0.073 0.000 1.207 127 P CA 0.407 63.453 63.100 -0.091 0.000 0.780 127 P CB 0.759 32.342 31.700 -0.195 0.000 0.789 128 L N 4.511 125.819 121.223 0.142 0.000 2.409 128 L HA 0.392 4.732 4.340 0.000 0.000 0.272 128 L C 0.183 177.090 176.870 0.061 0.000 0.980 128 L CA -0.524 54.411 54.840 0.158 0.000 0.826 128 L CB 1.479 43.677 42.059 0.231 0.000 1.268 128 L HN 0.208 nan 8.230 nan 0.000 0.407 129 D N 1.503 121.929 120.400 0.043 0.000 2.368 129 D HA 0.065 4.705 4.640 0.000 0.000 0.240 129 D C 0.727 177.014 176.300 -0.021 0.000 1.169 129 D CA -0.146 53.857 54.000 0.005 0.000 0.906 129 D CB 0.886 41.690 40.800 0.008 0.000 1.187 129 D HN 0.469 nan 8.370 nan 0.000 0.435 130 D N 0.484 120.860 120.400 -0.040 0.000 2.160 130 D HA -0.210 4.430 4.640 0.000 0.000 0.189 130 D C 1.813 178.071 176.300 -0.070 0.000 1.003 130 D CA 1.594 55.553 54.000 -0.068 0.000 0.846 130 D CB -0.017 40.751 40.800 -0.054 0.000 0.949 130 D HN 0.471 nan 8.370 nan 0.000 0.446 131 Q N -0.119 119.657 119.800 -0.040 0.000 2.119 131 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 131 Q C 1.600 177.585 176.000 -0.025 0.000 0.972 131 Q CA 0.955 56.738 55.803 -0.033 0.000 0.847 131 Q CB 0.054 28.781 28.738 -0.019 0.000 0.903 131 Q HN 0.322 nan 8.270 nan 0.000 0.433 132 D N 0.667 121.062 120.400 -0.008 0.000 2.117 132 D HA -0.121 4.519 4.640 0.000 0.000 0.197 132 D C 1.818 178.127 176.300 0.015 0.000 0.987 132 D CA 1.314 55.326 54.000 0.020 0.000 0.829 132 D CB -0.154 40.678 40.800 0.053 0.000 0.961 132 D HN 0.234 nan 8.370 nan 0.000 0.460 133 A N 0.946 123.739 122.820 -0.045 0.000 1.877 133 A HA -0.155 4.165 4.320 0.000 0.000 0.216 133 A C 2.399 179.853 177.584 -0.217 0.000 1.186 133 A CA 0.987 52.914 52.037 -0.183 0.000 0.620 133 A CB -0.784 17.967 19.000 -0.415 0.000 0.822 133 A HN 0.200 nan 8.150 nan 0.000 0.443 134 I N -0.334 120.138 120.570 -0.164 0.000 2.286 134 I HA -0.292 3.878 4.170 0.000 0.000 0.248 134 I C 2.956 179.056 176.117 -0.028 0.000 1.115 134 I CA 0.969 62.205 61.300 -0.106 0.000 1.392 134 I CB -0.350 37.603 38.000 -0.079 0.000 1.065 134 I HN 0.387 nan 8.210 nan 0.000 0.418 135 A N 0.517 123.332 122.820 -0.009 0.000 1.858 135 A HA -0.153 4.167 4.320 0.000 0.000 0.216 135 A C 2.446 180.057 177.584 0.045 0.000 1.190 135 A CA 1.748 53.794 52.037 0.014 0.000 0.617 135 A CB -1.013 17.994 19.000 0.013 0.000 0.827 135 A HN 0.205 nan 8.150 nan 0.000 0.443 136 V N 0.575 120.541 119.914 0.087 0.000 2.255 136 V HA -0.314 3.806 4.120 0.000 0.000 0.247 136 V C 2.678 178.883 176.094 0.186 0.000 1.051 136 V CA 2.669 65.056 62.300 0.146 0.000 1.018 136 V CB -0.896 31.081 31.823 0.257 0.000 0.641 136 V HN 0.844 nan 8.190 nan 0.000 0.445 137 E N 1.218 121.581 120.200 0.271 0.000 2.147 137 E HA -0.260 4.090 4.350 0.000 0.000 0.199 137 E C 1.949 178.620 176.600 0.119 0.000 1.005 137 E CA 2.189 58.745 56.400 0.261 0.000 0.810 137 E CB -0.537 29.260 29.700 0.161 0.000 0.736 137 E HN 0.535 nan 8.360 nan 0.000 0.460 138 A N 0.714 123.575 122.820 0.069 0.000 1.930 138 A HA 0.112 4.432 4.320 0.000 0.000 0.217 138 A C 2.473 180.073 177.584 0.027 0.000 1.175 138 A CA 1.786 53.844 52.037 0.036 0.000 0.627 138 A CB -0.968 18.042 19.000 0.016 0.000 0.815 138 A HN 0.457 nan 8.150 nan 0.000 0.443 139 A N -1.050 121.787 122.820 0.028 0.000 2.070 139 A HA -0.084 4.236 4.320 0.000 0.000 0.220 139 A C 1.357 178.946 177.584 0.008 0.000 1.159 139 A CA 1.063 53.102 52.037 0.004 0.000 0.656 139 A CB -1.188 17.809 19.000 -0.005 0.000 0.800 139 A HN 0.539 nan 8.150 nan 0.000 0.453 140 C N 2.691 122.008 119.300 0.029 0.000 3.155 140 C HA 0.204 4.664 4.460 0.000 0.000 0.476 140 C C 0.786 175.786 174.990 0.017 0.000 1.027 140 C CA -0.415 58.616 59.018 0.022 0.000 1.093 140 C CB -2.650 25.110 27.740 0.033 0.000 1.497 140 C HN 0.486 nan 8.230 nan 0.000 0.586 141 T N 3.929 118.488 114.554 0.008 0.000 2.561 141 T HA -0.102 4.248 4.350 0.000 0.000 0.245 141 T C 1.387 176.092 174.700 0.008 0.000 1.071 141 T CA 0.916 63.019 62.100 0.006 0.000 1.368 141 T CB -0.359 68.509 68.868 0.001 0.000 1.061 141 T HN 0.870 nan 8.240 nan 0.000 0.511 142 N N -0.020 118.686 118.700 0.010 0.000 2.927 142 N HA -0.224 4.516 4.740 0.000 0.000 0.215 142 N C 0.193 175.710 175.510 0.010 0.000 0.868 142 N CA 1.650 54.706 53.050 0.010 0.000 1.075 142 N CB -1.275 37.216 38.487 0.006 0.000 0.989 142 N HN 0.664 nan 8.380 nan 0.000 0.609 143 V N 0.327 120.246 119.914 0.009 0.000 2.509 143 V HA 0.668 4.788 4.120 0.000 0.000 0.284 143 V C -1.868 174.232 176.094 0.011 0.000 1.047 143 V CA -1.452 60.852 62.300 0.006 0.000 0.952 143 V CB 1.171 32.993 31.823 -0.002 0.000 0.988 143 V HN 0.051 nan 8.190 nan 0.000 0.469 144 P HA 0.410 nan 4.420 nan 0.000 0.269 144 P C -0.539 176.763 177.300 0.003 0.000 1.209 144 P CA 0.117 63.228 63.100 0.018 0.000 0.776 144 P CB 1.272 32.980 31.700 0.013 0.000 0.876 145 A N 2.789 125.627 122.820 0.030 0.000 2.386 145 A HA 0.647 4.967 4.320 0.000 0.000 0.311 145 A C -1.432 176.152 177.584 -0.001 0.000 1.068 145 A CA -0.663 51.350 52.037 -0.041 0.000 0.743 145 A CB 1.180 20.177 19.000 -0.005 0.000 1.258 145 A HN 0.504 nan 8.150 nan 0.000 0.429 146 L N 1.929 123.058 121.223 -0.157 0.000 2.385 146 L HA 0.841 5.181 4.340 0.000 0.000 0.273 146 L C -1.733 175.021 176.870 -0.193 0.000 0.990 146 L CA -0.541 54.281 54.840 -0.030 0.000 0.821 146 L CB 1.116 43.157 42.059 -0.030 0.000 1.279 146 L HN 0.559 nan 8.230 nan 0.000 0.412 147 F N 4.979 124.936 119.950 0.012 0.000 2.450 147 F HA 0.496 5.024 4.527 0.000 0.000 0.332 147 F C 0.745 176.555 175.800 0.017 0.000 1.093 147 F CA -0.560 57.454 58.000 0.023 0.000 1.003 147 F CB 1.532 40.550 39.000 0.030 0.000 1.151 147 F HN 0.328 nan 8.300 nan 0.000 0.474 148 L N 0.632 121.954 121.223 0.165 0.000 2.817 148 L HA 0.264 4.604 4.340 0.000 0.000 0.248 148 L C -0.059 176.885 176.870 0.123 0.000 1.133 148 L CA 0.333 55.235 54.840 0.105 0.000 0.935 148 L CB 0.359 42.451 42.059 0.055 0.000 1.266 148 L HN 0.489 nan 8.230 nan 0.000 0.535 149 D N 1.461 121.958 120.400 0.162 0.000 2.861 149 D HA 0.331 4.971 4.640 0.000 0.000 0.357 149 D C -0.591 175.784 176.300 0.126 0.000 1.250 149 D CA 0.108 54.184 54.000 0.128 0.000 0.802 149 D CB 0.641 41.501 40.800 0.100 0.000 1.141 149 D HN -0.021 nan 8.370 nan 0.000 0.489 150 V N -2.006 117.972 119.914 0.107 0.000 3.160 150 V HA 0.719 4.839 4.120 0.000 0.000 0.310 150 V C 0.296 176.401 176.094 0.018 0.000 1.181 150 V CA -1.010 61.319 62.300 0.049 0.000 1.047 150 V CB 1.385 33.214 31.823 0.009 0.000 1.068 150 V HN 0.067 nan 8.190 nan 0.000 0.441 151 S N 0.373 116.065 115.700 -0.014 0.000 2.603 151 S HA 0.178 4.648 4.470 0.000 0.000 0.268 151 S C 0.895 175.507 174.600 0.020 0.000 1.317 151 S CA 0.381 58.569 58.200 -0.020 0.000 1.012 151 S CB 0.811 63.991 63.200 -0.033 0.000 0.926 151 S HN 1.067 nan 8.310 nan 0.000 0.539 152 D N 2.149 122.591 120.400 0.071 0.000 2.310 152 D HA -0.113 4.527 4.640 0.000 0.000 0.212 152 D C 1.218 177.546 176.300 0.048 0.000 0.965 152 D CA 1.011 55.065 54.000 0.089 0.000 0.879 152 D CB -0.348 40.550 40.800 0.163 0.000 0.921 152 D HN 0.697 nan 8.370 nan 0.000 0.510 153 Q N -0.115 119.703 119.800 0.031 0.000 2.403 153 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 153 Q C -0.033 175.957 176.000 -0.016 0.000 0.932 153 Q CA 0.255 56.064 55.803 0.010 0.000 0.945 153 Q CB 0.383 29.127 28.738 0.010 0.000 1.045 153 Q HN 0.142 nan 8.270 nan 0.000 0.511 154 T N 3.479 118.013 114.554 -0.033 0.000 2.884 154 T HA 0.131 4.481 4.350 0.000 0.000 0.298 154 T C -2.185 172.471 174.700 -0.074 0.000 0.998 154 T CA -1.102 60.954 62.100 -0.073 0.000 1.124 154 T CB 0.922 69.718 68.868 -0.120 0.000 0.931 154 T HN 0.050 nan 8.240 nan 0.000 0.531 155 P HA 0.335 nan 4.420 nan 0.000 0.231 155 P C -0.606 176.645 177.300 -0.081 0.000 1.811 155 P CA -0.097 62.967 63.100 -0.061 0.000 1.051 155 P CB -0.727 30.944 31.700 -0.047 0.000 1.951 156 I N -2.100 118.419 120.570 -0.084 0.000 3.229 156 I HA 0.455 4.625 4.170 0.000 0.000 0.313 156 I C -0.930 175.195 176.117 0.015 0.000 1.317 156 I CA -1.492 59.766 61.300 -0.071 0.000 0.940 156 I CB 1.413 39.259 38.000 -0.256 0.000 1.315 156 I HN -0.252 nan 8.210 nan 0.000 0.484 157 N N 2.575 121.340 118.700 0.108 0.000 2.475 157 N HA 0.442 5.182 4.740 0.000 0.000 0.267 157 N C -0.645 174.985 175.510 0.200 0.000 1.169 157 N CA 0.113 53.242 53.050 0.131 0.000 0.947 157 N CB 1.124 39.690 38.487 0.131 0.000 1.061 157 N HN 0.797 nan 8.380 nan 0.000 0.466 158 S N 1.208 116.982 115.700 0.123 0.000 2.565 158 S HA 0.695 5.165 4.470 0.000 0.000 0.269 158 S C -1.001 173.634 174.600 0.058 0.000 1.153 158 S CA -0.948 57.331 58.200 0.131 0.000 0.835 158 S CB 1.289 64.562 63.200 0.122 0.000 1.122 158 S HN 0.351 nan 8.310 nan 0.000 0.462 159 I N 2.238 122.830 120.570 0.036 0.000 2.534 159 I HA 0.602 4.772 4.170 0.000 0.000 0.288 159 I C -0.863 175.217 176.117 -0.060 0.000 1.077 159 I CA -0.839 60.441 61.300 -0.033 0.000 1.051 159 I CB 1.797 39.755 38.000 -0.071 0.000 1.234 159 I HN 0.929 nan 8.210 nan 0.000 0.425 160 I N 0.725 121.243 120.570 -0.086 0.000 3.102 160 I HA 0.566 4.736 4.170 0.000 0.000 0.310 160 I C -1.374 174.667 176.117 -0.127 0.000 1.246 160 I CA -0.859 60.398 61.300 -0.072 0.000 0.979 160 I CB 2.394 40.441 38.000 0.080 0.000 1.267 160 I HN 0.216 nan 8.210 nan 0.000 0.451 161 F N 1.494 121.507 119.950 0.105 0.000 2.410 161 F HA 0.235 4.762 4.527 0.000 0.000 0.334 161 F C 1.451 177.315 175.800 0.106 0.000 1.134 161 F CA 0.061 58.111 58.000 0.083 0.000 1.227 161 F CB 1.277 40.327 39.000 0.084 0.000 1.194 161 F HN 0.559 nan 8.300 nan 0.000 0.571 162 S N 2.036 117.877 115.700 0.236 0.000 2.686 162 S HA -0.006 4.464 4.470 0.000 0.000 0.324 162 S C 1.112 175.751 174.600 0.065 0.000 1.172 162 S CA -0.542 57.698 58.200 0.066 0.000 1.127 162 S CB -0.846 62.363 63.200 0.014 0.000 1.338 162 S HN 0.693 nan 8.310 nan 0.000 0.547 163 H N 2.364 121.520 119.070 0.143 0.000 2.421 163 H HA 0.018 4.574 4.556 0.000 0.000 0.298 163 H C 1.781 177.165 175.328 0.094 0.000 1.087 163 H CA 1.512 57.629 56.048 0.114 0.000 1.330 163 H CB -0.214 29.556 29.762 0.015 0.000 1.388 163 H HN 0.593 nan 8.280 nan 0.000 0.526 164 E N 0.843 120.792 120.200 -0.418 0.000 2.058 164 E HA -0.176 4.174 4.350 0.000 0.000 0.194 164 E C 1.706 178.243 176.600 -0.104 0.000 0.997 164 E CA 1.695 58.019 56.400 -0.126 0.000 0.801 164 E CB -0.204 29.407 29.700 -0.149 0.000 0.746 164 E HN 0.555 nan 8.360 nan 0.000 0.450 165 D N -0.994 119.349 120.400 -0.094 0.000 2.144 165 D HA -0.089 4.551 4.640 0.000 0.000 0.200 165 D C 1.835 178.091 176.300 -0.073 0.000 0.978 165 D CA 1.278 55.220 54.000 -0.095 0.000 0.833 165 D CB -0.414 40.357 40.800 -0.048 0.000 0.961 165 D HN 0.348 nan 8.370 nan 0.000 0.470 166 G N 0.925 109.743 108.800 0.031 0.000 2.433 166 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 166 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 166 G C 1.760 176.766 174.900 0.176 0.000 1.186 166 G CA 2.102 47.258 45.100 0.094 0.000 0.779 166 G HN 0.372 nan 8.290 nan 0.000 0.543 167 T N -0.981 113.698 114.554 0.208 0.000 2.833 167 T HA -0.065 4.285 4.350 0.000 0.000 0.269 167 T C 2.214 176.976 174.700 0.104 0.000 1.054 167 T CA 1.328 63.597 62.100 0.282 0.000 1.135 167 T CB -0.171 68.794 68.868 0.161 0.000 0.869 167 T HN 0.312 nan 8.240 nan 0.000 0.466 168 R N 0.192 120.496 120.500 -0.327 0.000 2.062 168 R HA -0.009 4.331 4.340 0.000 0.000 0.231 168 R C 2.324 178.516 176.300 -0.181 0.000 1.136 168 R CA 1.033 56.750 56.100 -0.638 0.000 0.948 168 R CB -0.525 29.128 30.300 -1.078 0.000 0.845 168 R HN 0.284 nan 8.270 nan 0.000 0.430 169 L N 0.574 121.727 121.223 -0.118 0.000 2.013 169 L HA -0.136 4.204 4.340 0.000 0.000 0.212 169 L C 2.422 179.313 176.870 0.035 0.000 1.073 169 L CA 2.342 57.157 54.840 -0.042 0.000 0.753 169 L CB -1.410 40.606 42.059 -0.071 0.000 0.890 169 L HN 0.430 nan 8.230 nan 0.000 0.432 170 G N -1.503 107.348 108.800 0.084 0.000 2.480 170 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 170 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 170 G C 1.686 176.667 174.900 0.135 0.000 1.200 170 G CA 1.121 46.303 45.100 0.137 0.000 0.782 170 G HN 0.282 nan 8.290 nan 0.000 0.554 171 V N 0.938 120.938 119.914 0.143 0.000 2.255 171 V HA -0.216 3.904 4.120 0.000 0.000 0.247 171 V C 2.719 178.879 176.094 0.110 0.000 1.051 171 V CA 2.395 64.768 62.300 0.122 0.000 1.018 171 V CB -0.644 31.300 31.823 0.201 0.000 0.641 171 V HN 0.487 nan 8.190 nan 0.000 0.445 172 E N -0.844 119.415 120.200 0.099 0.000 2.160 172 E HA -0.286 4.064 4.350 0.000 0.000 0.195 172 E C 2.131 178.791 176.600 0.100 0.000 0.991 172 E CA 1.573 58.027 56.400 0.090 0.000 0.810 172 E CB -0.231 29.507 29.700 0.063 0.000 0.742 172 E HN 0.759 nan 8.360 nan 0.000 0.466 173 H N 0.832 119.917 119.070 0.025 0.000 2.299 173 H HA -0.038 4.518 4.556 0.000 0.000 0.302 173 H C 1.999 177.360 175.328 0.055 0.000 1.078 173 H CA 1.433 57.497 56.048 0.027 0.000 1.323 173 H CB -0.161 29.606 29.762 0.009 0.000 1.381 173 H HN 0.033 nan 8.280 nan 0.000 0.498 174 L N -0.623 120.627 121.223 0.046 0.000 2.083 174 L HA -0.162 4.178 4.340 0.000 0.000 0.209 174 L C 2.509 179.435 176.870 0.094 0.000 1.083 174 L CA 1.009 55.871 54.840 0.036 0.000 0.752 174 L CB -0.403 41.644 42.059 -0.020 0.000 0.899 174 L HN 0.225 nan 8.230 nan 0.000 0.433 175 V N 0.172 120.121 119.914 0.058 0.000 2.261 175 V HA -0.282 3.839 4.120 0.000 0.000 0.246 175 V C 2.747 178.844 176.094 0.006 0.000 1.047 175 V CA 1.829 64.158 62.300 0.048 0.000 1.015 175 V CB -0.821 31.036 31.823 0.057 0.000 0.642 175 V HN 0.489 nan 8.190 nan 0.000 0.446 176 A N -0.581 122.230 122.820 -0.015 0.000 2.024 176 A HA -0.156 4.164 4.320 0.000 0.000 0.220 176 A C 1.938 179.474 177.584 -0.078 0.000 1.164 176 A CA 1.521 53.534 52.037 -0.040 0.000 0.643 176 A CB -0.439 18.540 19.000 -0.036 0.000 0.806 176 A HN 0.425 nan 8.150 nan 0.000 0.451 177 L N -1.320 119.841 121.223 -0.103 0.000 2.599 177 L HA 0.221 4.561 4.340 0.000 0.000 0.230 177 L C 1.699 178.454 176.870 -0.193 0.000 1.141 177 L CA 1.051 55.814 54.840 -0.129 0.000 0.877 177 L CB -0.906 41.110 42.059 -0.072 0.000 1.009 177 L HN 0.670 nan 8.230 nan 0.000 0.447 178 G N -1.165 107.558 108.800 -0.128 0.000 2.137 178 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 178 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 178 G C 0.388 175.176 174.900 -0.186 0.000 1.002 178 G CA -0.160 44.853 45.100 -0.146 0.000 0.702 178 G HN 0.419 nan 8.290 nan 0.000 0.515 179 H N -0.118 118.927 119.070 -0.041 0.000 2.582 179 H HA 0.409 4.965 4.556 0.000 0.000 0.345 179 H C 1.148 176.463 175.328 -0.021 0.000 1.104 179 H CA 0.663 56.691 56.048 -0.033 0.000 1.390 179 H CB 1.221 30.959 29.762 -0.041 0.000 1.461 179 H HN 0.503 nan 8.280 nan 0.000 0.551 180 Q N 0.583 120.443 119.800 0.101 0.000 2.360 180 Q HA 0.059 4.399 4.340 0.000 0.000 0.261 180 Q C -0.167 175.862 176.000 0.048 0.000 0.802 180 Q CA -0.044 55.793 55.803 0.057 0.000 0.983 180 Q CB 1.213 29.968 28.738 0.028 0.000 1.211 180 Q HN 0.474 nan 8.270 nan 0.000 0.523 181 Q N 1.519 121.353 119.800 0.056 0.000 2.490 181 Q HA 0.360 4.700 4.340 0.000 0.000 0.226 181 Q C -0.691 175.317 176.000 0.014 0.000 1.132 181 Q CA 0.416 56.238 55.803 0.032 0.000 0.928 181 Q CB 0.518 29.274 28.738 0.030 0.000 1.299 181 Q HN 0.320 nan 8.270 nan 0.000 0.528 182 I N 1.024 121.586 120.570 -0.012 0.000 2.433 182 I HA 0.590 4.760 4.170 0.000 0.000 0.292 182 I C -0.102 175.965 176.117 -0.082 0.000 1.001 182 I CA -0.996 60.264 61.300 -0.067 0.000 1.119 182 I CB 1.924 39.877 38.000 -0.079 0.000 1.289 182 I HN 0.343 nan 8.210 nan 0.000 0.438 183 A N 7.261 130.010 122.820 -0.118 0.000 2.311 183 A HA 0.920 5.240 4.320 0.000 0.000 0.334 183 A C -0.859 176.607 177.584 -0.197 0.000 1.139 183 A CA -0.574 51.395 52.037 -0.113 0.000 0.830 183 A CB 1.164 20.111 19.000 -0.089 0.000 1.234 183 A HN 0.691 nan 8.150 nan 0.000 0.483 184 L N 1.442 122.563 121.223 -0.170 0.000 2.381 184 L HA 0.490 4.830 4.340 0.000 0.000 0.274 184 L C -1.271 175.532 176.870 -0.112 0.000 0.988 184 L CA -0.751 53.931 54.840 -0.263 0.000 0.824 184 L CB 1.780 43.725 42.059 -0.190 0.000 1.263 184 L HN 0.577 nan 8.230 nan 0.000 0.410 185 L N 3.564 124.724 121.223 -0.106 0.000 2.318 185 L HA 0.779 5.119 4.340 0.000 0.000 0.277 185 L C -0.082 176.886 176.870 0.162 0.000 1.008 185 L CA -0.182 54.668 54.840 0.016 0.000 0.846 185 L CB 1.116 43.176 42.059 0.002 0.000 1.220 185 L HN 0.682 nan 8.230 nan 0.000 0.423 186 A N 3.287 126.191 122.820 0.139 0.000 2.281 186 A HA 0.861 5.181 4.320 0.000 0.000 0.329 186 A C 0.474 177.964 177.584 -0.158 0.000 1.122 186 A CA -0.073 52.026 52.037 0.103 0.000 0.850 186 A CB 0.572 19.609 19.000 0.061 0.000 1.207 186 A HN 0.841 nan 8.150 nan 0.000 0.495 187 G N -0.231 108.322 108.800 -0.413 0.000 2.653 187 G HA2 0.493 4.453 3.960 0.000 0.000 0.265 187 G HA3 0.493 4.453 3.960 0.000 0.000 0.265 187 G C -2.437 172.021 174.900 -0.737 0.000 1.237 187 G CA -1.161 43.319 45.100 -1.034 0.000 0.946 187 G HN 0.592 nan 8.290 nan 0.000 0.522 188 P HA 0.032 nan 4.420 nan 0.000 0.267 188 P C 0.663 177.781 177.300 -0.305 0.000 1.205 188 P CA -0.427 62.409 63.100 -0.439 0.000 0.765 188 P CB 1.250 32.720 31.700 -0.384 0.000 0.828 189 L N 3.626 124.736 121.223 -0.188 0.000 2.265 189 L HA -0.155 4.185 4.340 0.000 0.000 0.215 189 L C 2.460 179.273 176.870 -0.095 0.000 1.117 189 L CA 2.007 56.771 54.840 -0.126 0.000 0.782 189 L CB -1.853 40.157 42.059 -0.081 0.000 0.914 189 L HN 0.453 nan 8.230 nan 0.000 0.441 190 S N -3.053 112.592 115.700 -0.090 0.000 2.547 190 S HA -0.015 4.455 4.470 0.000 0.000 0.235 190 S C 1.149 175.718 174.600 -0.052 0.000 0.980 190 S CA 0.345 58.511 58.200 -0.057 0.000 0.941 190 S CB -0.392 62.781 63.200 -0.045 0.000 0.763 190 S HN 0.337 nan 8.310 nan 0.000 0.532 191 S N 0.441 116.104 115.700 -0.061 0.000 2.429 191 S HA 0.440 4.910 4.470 0.000 0.000 0.302 191 S C 1.052 175.646 174.600 -0.009 0.000 1.115 191 S CA -0.787 57.416 58.200 0.005 0.000 1.095 191 S CB 1.177 64.452 63.200 0.125 0.000 0.987 191 S HN 0.135 nan 8.310 nan 0.000 0.474 192 V N 5.149 125.063 119.914 0.000 0.000 2.287 192 V HA -0.112 4.008 4.120 0.000 0.000 0.248 192 V C 2.728 178.798 176.094 -0.040 0.000 1.053 192 V CA 2.328 64.613 62.300 -0.024 0.000 1.027 192 V CB -1.116 30.703 31.823 -0.007 0.000 0.646 192 V HN 0.931 nan 8.190 nan 0.000 0.447 193 S N -0.467 115.249 115.700 0.026 0.000 2.370 193 S HA -0.226 4.244 4.470 0.000 0.000 0.226 193 S C 2.139 176.727 174.600 -0.021 0.000 1.033 193 S CA 1.690 59.906 58.200 0.028 0.000 1.011 193 S CB -0.379 62.903 63.200 0.138 0.000 0.852 193 S HN 0.636 nan 8.310 nan 0.000 0.457 194 A N 1.838 124.683 122.820 0.040 0.000 1.858 194 A HA -0.113 4.207 4.320 0.000 0.000 0.216 194 A C 2.212 179.663 177.584 -0.222 0.000 1.190 194 A CA 1.518 53.477 52.037 -0.129 0.000 0.617 194 A CB -0.660 18.154 19.000 -0.310 0.000 0.827 194 A HN 0.612 nan 8.150 nan 0.000 0.443 195 R N -0.498 119.902 120.500 -0.167 0.000 2.091 195 R HA -0.091 4.249 4.340 0.000 0.000 0.238 195 R C 2.096 178.270 176.300 -0.210 0.000 1.136 195 R CA 1.509 57.515 56.100 -0.157 0.000 0.959 195 R CB -0.646 29.590 30.300 -0.106 0.000 0.856 195 R HN 0.526 nan 8.270 nan 0.000 0.437 196 L N 0.245 121.305 121.223 -0.272 0.000 2.042 196 L HA -0.198 4.142 4.340 0.000 0.000 0.210 196 L C 2.611 179.246 176.870 -0.390 0.000 1.076 196 L CA 1.529 56.107 54.840 -0.437 0.000 0.749 196 L CB -0.411 41.219 42.059 -0.715 0.000 0.893 196 L HN 0.175 nan 8.230 nan 0.000 0.432 197 R N -0.267 119.958 120.500 -0.459 0.000 2.075 197 R HA -0.121 4.219 4.340 0.000 0.000 0.232 197 R C 2.335 178.076 176.300 -0.932 0.000 1.126 197 R CA 1.010 56.659 56.100 -0.751 0.000 0.963 197 R CB -0.375 29.315 30.300 -1.016 0.000 0.858 197 R HN 0.306 nan 8.270 nan 0.000 0.435 198 L N 0.500 121.353 121.223 -0.617 0.000 1.989 198 L HA -0.233 4.108 4.340 0.000 0.000 0.211 198 L C 2.473 179.251 176.870 -0.155 0.000 1.071 198 L CA 1.644 56.284 54.840 -0.332 0.000 0.749 198 L CB -0.499 41.484 42.059 -0.126 0.000 0.890 198 L HN 0.271 nan 8.230 nan 0.000 0.431 199 A N -0.196 122.580 122.820 -0.073 0.000 1.883 199 A HA -0.203 4.117 4.320 0.000 0.000 0.217 199 A C 2.294 179.943 177.584 0.108 0.000 1.186 199 A CA 1.843 53.921 52.037 0.069 0.000 0.624 199 A CB -1.459 17.558 19.000 0.027 0.000 0.822 199 A HN 0.548 nan 8.150 nan 0.000 0.444 200 G N -1.432 107.400 108.800 0.054 0.000 2.469 200 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 200 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 200 G C 1.385 176.492 174.900 0.344 0.000 1.150 200 G CA 1.037 46.267 45.100 0.217 0.000 0.763 200 G HN 0.589 nan 8.290 nan 0.000 0.561 201 W N 0.475 121.859 121.300 0.139 0.000 2.379 201 W HA 0.052 4.712 4.660 0.000 0.000 0.307 201 W C 2.418 178.998 176.519 0.102 0.000 1.200 201 W CA 0.925 58.323 57.345 0.088 0.000 1.297 201 W CB -1.336 28.083 29.460 -0.068 0.000 1.140 201 W HN 0.462 nan 8.180 nan 0.000 0.507 202 H N -0.123 119.144 119.070 0.328 0.000 2.319 202 H HA -0.176 4.380 4.556 0.000 0.000 0.299 202 H C 2.278 177.677 175.328 0.118 0.000 1.092 202 H CA 2.196 58.354 56.048 0.184 0.000 1.302 202 H CB -0.081 29.755 29.762 0.122 0.000 1.373 202 H HN -0.020 nan 8.280 nan 0.000 0.497 203 K N 0.599 121.125 120.400 0.210 0.000 2.001 203 K HA -0.231 4.089 4.320 0.000 0.000 0.214 203 K C 1.504 178.034 176.600 -0.116 0.000 1.050 203 K CA 1.942 58.218 56.287 -0.019 0.000 0.934 203 K CB -0.246 32.161 32.500 -0.155 0.000 0.718 203 K HN 0.316 nan 8.250 nan 0.000 0.443 204 Y N 0.779 121.174 120.300 0.158 0.000 2.457 204 Y HA -0.013 4.537 4.550 0.000 0.000 0.292 204 Y C 1.962 177.939 175.900 0.128 0.000 1.125 204 Y CA 0.529 58.710 58.100 0.136 0.000 1.254 204 Y CB 0.037 38.584 38.460 0.145 0.000 1.012 204 Y HN 0.045 nan 8.280 nan 0.000 0.555 205 L N -1.143 120.235 121.223 0.258 0.000 2.109 205 L HA -0.176 4.164 4.340 0.000 0.000 0.207 205 L C 2.254 179.202 176.870 0.130 0.000 1.086 205 L CA 1.305 56.256 54.840 0.185 0.000 0.760 205 L CB -0.596 41.573 42.059 0.183 0.000 0.910 205 L HN 0.169 nan 8.230 nan 0.000 0.437 206 T N -0.589 114.032 114.554 0.112 0.000 2.708 206 T HA -0.166 4.184 4.350 0.000 0.000 0.266 206 T C 1.854 176.579 174.700 0.041 0.000 1.037 206 T CA 1.091 63.228 62.100 0.062 0.000 1.146 206 T CB -0.141 68.748 68.868 0.035 0.000 0.865 206 T HN 0.260 nan 8.240 nan 0.000 0.435 207 R N 1.138 121.656 120.500 0.029 0.000 2.377 207 R HA 0.028 4.368 4.340 0.000 0.000 0.207 207 R C 0.640 176.977 176.300 0.061 0.000 1.075 207 R CA 0.770 56.887 56.100 0.028 0.000 1.035 207 R CB -0.150 30.158 30.300 0.013 0.000 0.857 207 R HN 0.361 nan 8.270 nan 0.000 0.475 208 N N 0.045 118.790 118.700 0.076 0.000 2.238 208 N HA 0.034 4.774 4.740 0.000 0.000 0.235 208 N C -0.935 174.608 175.510 0.055 0.000 1.209 208 N CA -0.185 52.908 53.050 0.072 0.000 0.879 208 N CB 0.915 39.456 38.487 0.091 0.000 1.136 208 N HN -0.048 nan 8.380 nan 0.000 0.517 209 Q N 0.131 119.960 119.800 0.048 0.000 2.452 209 Q HA -0.174 4.166 4.340 0.000 0.000 0.318 209 Q C -0.952 175.073 176.000 0.041 0.000 1.386 209 Q CA 0.784 56.610 55.803 0.038 0.000 0.872 209 Q CB -1.591 27.164 28.738 0.028 0.000 1.151 209 Q HN 0.497 nan 8.270 nan 0.000 0.417 210 I N 0.246 120.849 120.570 0.055 0.000 2.608 210 I HA 0.334 4.504 4.170 0.000 0.000 0.295 210 I C 0.044 176.200 176.117 0.066 0.000 1.049 210 I CA -0.846 60.488 61.300 0.056 0.000 1.063 210 I CB 2.090 40.127 38.000 0.062 0.000 1.248 210 I HN 0.093 nan 8.210 nan 0.000 0.424 211 Q N 6.311 126.144 119.800 0.055 0.000 2.325 211 Q HA 0.377 4.718 4.340 0.000 0.000 0.270 211 Q C -2.418 173.619 176.000 0.061 0.000 1.020 211 Q CA -1.878 53.964 55.803 0.064 0.000 0.785 211 Q CB 2.171 30.933 28.738 0.040 0.000 1.259 211 Q HN 0.331 nan 8.270 nan 0.000 0.452 212 P HA -0.064 nan 4.420 nan 0.000 0.262 212 P C 0.412 177.734 177.300 0.037 0.000 1.182 212 P CA 0.470 63.602 63.100 0.053 0.000 0.761 212 P CB 0.553 32.302 31.700 0.083 0.000 0.795 213 I N -0.289 120.288 120.570 0.012 0.000 3.564 213 I HA 0.385 4.555 4.170 0.000 0.000 0.294 213 I C 0.428 176.547 176.117 0.002 0.000 1.289 213 I CA 0.007 61.311 61.300 0.007 0.000 1.325 213 I CB -0.055 37.945 38.000 0.000 0.000 1.039 213 I HN 0.260 nan 8.210 nan 0.000 0.474 214 A N 1.407 124.228 122.820 0.002 0.000 2.599 214 A HA 0.674 4.994 4.320 0.000 0.000 0.294 214 A C -1.115 176.472 177.584 0.006 0.000 1.055 214 A CA -0.528 51.508 52.037 -0.001 0.000 0.683 214 A CB 1.214 20.201 19.000 -0.021 0.000 1.278 214 A HN 0.365 nan 8.150 nan 0.000 0.412 215 E N 1.478 121.688 120.200 0.017 0.000 2.466 215 E HA 0.448 4.799 4.350 0.000 0.000 0.308 215 E C -0.964 175.650 176.600 0.023 0.000 0.933 215 E CA -0.629 55.792 56.400 0.035 0.000 0.800 215 E CB 0.760 30.522 29.700 0.104 0.000 1.434 215 E HN 0.656 nan 8.360 nan 0.000 0.389 216 R N 2.646 123.149 120.500 0.006 0.000 2.902 216 R HA 0.503 4.843 4.340 0.000 0.000 0.258 216 R C -0.557 175.738 176.300 -0.008 0.000 1.071 216 R CA -0.899 55.198 56.100 -0.006 0.000 1.024 216 R CB 1.316 31.603 30.300 -0.021 0.000 1.184 216 R HN 0.592 nan 8.270 nan 0.000 0.492 217 E N 0.063 120.246 120.200 -0.029 0.000 2.199 217 E HA 0.459 4.809 4.350 0.000 0.000 0.265 217 E C -0.689 175.865 176.600 -0.077 0.000 0.882 217 E CA -0.542 55.820 56.400 -0.063 0.000 0.759 217 E CB 1.723 31.380 29.700 -0.071 0.000 1.148 217 E HN 0.733 nan 8.360 nan 0.000 0.412 218 G N 2.026 110.760 108.800 -0.110 0.000 2.828 218 G HA2 0.244 4.204 3.960 0.000 0.000 0.244 218 G HA3 0.244 4.204 3.960 0.000 0.000 0.244 218 G C -0.218 174.577 174.900 -0.176 0.000 1.365 218 G CA -0.252 44.793 45.100 -0.092 0.000 1.041 218 G HN 0.680 nan 8.290 nan 0.000 0.560 219 D N -3.418 116.913 120.400 -0.115 0.000 2.620 219 D HA 0.077 4.717 4.640 0.000 0.000 0.260 219 D C 0.495 176.829 176.300 0.057 0.000 1.367 219 D CA -0.759 53.156 54.000 -0.142 0.000 0.805 219 D CB -0.634 40.152 40.800 -0.023 0.000 1.096 219 D HN 0.742 nan 8.370 nan 0.000 0.488 220 W N -0.056 121.267 121.300 0.039 0.000 0.780 220 W HA -0.297 4.363 4.660 0.000 0.000 0.222 220 W C 0.635 177.185 176.519 0.052 0.000 0.936 220 W CA 0.408 57.782 57.345 0.048 0.000 0.349 220 W CB -1.614 27.869 29.460 0.039 0.000 1.933 220 W HN 0.212 nan 8.180 nan 0.000 1.182 221 S N 1.199 117.062 115.700 0.271 0.000 2.580 221 S HA 0.674 5.144 4.470 0.000 0.000 0.274 221 S C 0.990 175.673 174.600 0.138 0.000 1.329 221 S CA -0.007 58.296 58.200 0.171 0.000 1.036 221 S CB 1.873 65.147 63.200 0.124 0.000 0.919 221 S HN 0.621 nan 8.310 nan 0.000 0.515 222 A N 2.971 125.851 122.820 0.101 0.000 1.933 222 A HA -0.076 4.244 4.320 0.000 0.000 0.218 222 A C 2.063 179.705 177.584 0.096 0.000 1.175 222 A CA 1.806 53.889 52.037 0.076 0.000 0.628 222 A CB -0.894 18.113 19.000 0.012 0.000 0.814 222 A HN 0.897 nan 8.150 nan 0.000 0.444 223 M N 0.999 120.649 119.600 0.084 0.000 2.159 223 M HA -0.130 4.350 4.480 0.000 0.000 0.263 223 M C 2.335 178.732 176.300 0.162 0.000 1.063 223 M CA 2.212 57.583 55.300 0.118 0.000 1.110 223 M CB -0.638 32.007 32.600 0.075 0.000 1.374 223 M HN 0.574 nan 8.290 nan 0.000 0.411 224 S N -1.078 114.690 115.700 0.113 0.000 2.368 224 S HA -0.028 4.442 4.470 0.000 0.000 0.224 224 S C 2.198 176.847 174.600 0.082 0.000 1.029 224 S CA 1.123 59.373 58.200 0.082 0.000 0.988 224 S CB -1.670 61.562 63.200 0.054 0.000 0.838 224 S HN 0.545 nan 8.310 nan 0.000 0.462 225 G N 0.587 109.450 108.800 0.106 0.000 2.422 225 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 225 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 225 G C 1.191 176.152 174.900 0.103 0.000 1.146 225 G CA 0.843 46.000 45.100 0.094 0.000 0.769 225 G HN 0.532 nan 8.290 nan 0.000 0.547 226 F N 1.171 121.119 119.950 -0.004 0.000 2.084 226 F HA 0.004 4.531 4.527 0.000 0.000 0.296 226 F C 2.938 178.732 175.800 -0.010 0.000 1.111 226 F CA 1.907 59.900 58.000 -0.012 0.000 1.224 226 F CB -0.361 38.629 39.000 -0.017 0.000 0.991 226 F HN 0.183 nan 8.300 nan 0.000 0.471 227 Q N -0.248 119.536 119.800 -0.027 0.000 2.050 227 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 227 Q C 2.275 178.185 176.000 -0.150 0.000 0.980 227 Q CA 1.762 57.485 55.803 -0.133 0.000 0.840 227 Q CB -0.303 28.448 28.738 0.022 0.000 0.898 227 Q HN 0.428 nan 8.270 nan 0.000 0.424 228 Q N -0.240 119.513 119.800 -0.078 0.000 2.061 228 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 228 Q C 2.136 178.075 176.000 -0.101 0.000 0.984 228 Q CA 1.733 57.494 55.803 -0.070 0.000 0.846 228 Q CB -0.581 28.135 28.738 -0.036 0.000 0.902 228 Q HN 0.384 nan 8.270 nan 0.000 0.421 229 T N 1.079 115.563 114.554 -0.118 0.000 2.915 229 T HA -0.059 4.291 4.350 0.000 0.000 0.269 229 T C 1.773 176.363 174.700 -0.184 0.000 1.071 229 T CA 0.738 62.763 62.100 -0.125 0.000 1.132 229 T CB 0.011 68.821 68.868 -0.096 0.000 0.878 229 T HN 0.101 nan 8.240 nan 0.000 0.479 230 M N 1.087 120.509 119.600 -0.297 0.000 2.123 230 M HA 0.017 4.498 4.480 0.000 0.000 0.263 230 M C 2.336 178.525 176.300 -0.185 0.000 1.069 230 M CA 1.408 56.516 55.300 -0.319 0.000 1.133 230 M CB -1.014 31.271 32.600 -0.526 0.000 1.356 230 M HN 0.309 nan 8.290 nan 0.000 0.415 231 Q N -0.434 119.275 119.800 -0.152 0.000 2.061 231 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 231 Q C 2.096 178.049 176.000 -0.077 0.000 0.984 231 Q CA 1.922 57.668 55.803 -0.095 0.000 0.846 231 Q CB -0.349 28.345 28.738 -0.074 0.000 0.902 231 Q HN 0.498 nan 8.270 nan 0.000 0.421 232 M N 0.580 120.133 119.600 -0.078 0.000 2.073 232 M HA -0.229 4.251 4.480 0.000 0.000 0.258 232 M C 1.873 178.139 176.300 -0.058 0.000 1.070 232 M CA 1.656 56.919 55.300 -0.060 0.000 1.103 232 M CB -0.051 32.513 32.600 -0.060 0.000 1.321 232 M HN 0.216 nan 8.290 nan 0.000 0.405 233 L N 0.324 121.504 121.223 -0.072 0.000 2.141 233 L HA -0.214 4.126 4.340 0.000 0.000 0.209 233 L C 2.008 178.847 176.870 -0.052 0.000 1.094 233 L CA 0.852 55.656 54.840 -0.060 0.000 0.763 233 L CB -0.948 41.069 42.059 -0.070 0.000 0.908 233 L HN 0.408 nan 8.230 nan 0.000 0.437 234 N N 0.205 118.869 118.700 -0.061 0.000 2.453 234 N HA -0.138 4.602 4.740 0.000 0.000 0.183 234 N C 1.146 176.634 175.510 -0.036 0.000 1.041 234 N CA 0.875 53.896 53.050 -0.048 0.000 0.900 234 N CB -0.001 38.454 38.487 -0.054 0.000 0.961 234 N HN 0.472 nan 8.380 nan 0.000 0.443 235 E N -0.306 119.872 120.200 -0.036 0.000 2.445 235 E HA 0.145 4.495 4.350 0.000 0.000 0.189 235 E C 0.858 177.444 176.600 -0.023 0.000 1.069 235 E CA -0.014 56.369 56.400 -0.027 0.000 0.871 235 E CB 0.046 29.730 29.700 -0.027 0.000 0.991 235 E HN 0.326 nan 8.360 nan 0.000 0.481 236 G N 1.670 110.455 108.800 -0.024 0.000 2.212 236 G HA2 -0.319 3.641 3.960 0.000 0.000 0.266 236 G HA3 -0.319 3.641 3.960 0.000 0.000 0.266 236 G C 0.379 175.268 174.900 -0.018 0.000 0.978 236 G CA 0.064 45.152 45.100 -0.019 0.000 0.632 236 G HN 0.310 nan 8.290 nan 0.000 0.537 237 I N 1.278 121.835 120.570 -0.022 0.000 2.347 237 I HA 0.402 4.572 4.170 0.000 0.000 0.294 237 I C 0.325 176.428 176.117 -0.024 0.000 1.090 237 I CA -0.203 61.085 61.300 -0.020 0.000 1.314 237 I CB 1.403 39.390 38.000 -0.022 0.000 1.423 237 I HN -0.000 nan 8.210 nan 0.000 0.503 238 V N 9.824 129.727 119.914 -0.018 0.000 2.340 238 V HA 0.470 4.590 4.120 0.000 0.000 0.277 238 V C -1.886 174.202 176.094 -0.011 0.000 1.017 238 V CA -1.505 60.784 62.300 -0.018 0.000 0.820 238 V CB 1.336 33.151 31.823 -0.013 0.000 1.028 238 V HN 0.568 nan 8.190 nan 0.000 0.436 239 P HA 0.276 nan 4.420 nan 0.000 0.286 239 P C 0.468 177.772 177.300 0.005 0.000 1.293 239 P CA 0.353 63.446 63.100 -0.011 0.000 0.770 239 P CB 0.959 32.637 31.700 -0.037 0.000 1.206 240 T N -4.731 109.843 114.554 0.033 0.000 3.044 240 T HA 0.594 4.944 4.350 0.000 0.000 0.260 240 T C 0.323 175.021 174.700 -0.004 0.000 1.019 240 T CA 0.072 62.231 62.100 0.098 0.000 0.921 240 T CB -0.185 68.827 68.868 0.239 0.000 1.053 240 T HN 0.718 nan 8.240 nan 0.000 0.533 241 A N 0.890 123.626 122.820 -0.140 0.000 2.605 241 A HA 0.755 5.075 4.320 0.000 0.000 0.294 241 A C -1.518 175.936 177.584 -0.217 0.000 1.062 241 A CA -0.965 50.880 52.037 -0.322 0.000 0.682 241 A CB 1.288 19.845 19.000 -0.738 0.000 1.278 241 A HN 0.330 nan 8.150 nan 0.000 0.410 242 M N 1.574 121.050 119.600 -0.208 0.000 2.386 242 M HA 0.494 4.974 4.480 0.000 0.000 0.293 242 M C -1.472 174.678 176.300 -0.251 0.000 1.120 242 M CA -0.260 54.917 55.300 -0.205 0.000 0.909 242 M CB 2.195 34.715 32.600 -0.134 0.000 1.661 242 M HN 0.570 nan 8.290 nan 0.000 0.452 243 L N 3.432 124.400 121.223 -0.424 0.000 2.287 243 L HA 0.690 5.030 4.340 0.000 0.000 0.287 243 L C -0.937 175.614 176.870 -0.531 0.000 1.022 243 L CA -0.866 53.619 54.840 -0.592 0.000 0.814 243 L CB 1.591 42.888 42.059 -1.270 0.000 1.217 243 L HN 0.399 nan 8.230 nan 0.000 0.420 244 V N 1.978 121.852 119.914 -0.067 0.000 2.555 244 V HA 0.378 4.498 4.120 0.000 0.000 0.302 244 V C 0.918 177.328 176.094 0.527 0.000 1.038 244 V CA -0.446 61.959 62.300 0.175 0.000 0.887 244 V CB 1.575 33.483 31.823 0.142 0.000 0.991 244 V HN 0.895 nan 8.190 nan 0.000 0.434 245 A N 3.604 126.780 122.820 0.594 0.000 2.024 245 A HA -0.044 4.276 4.320 0.000 0.000 0.220 245 A C 0.871 178.770 177.584 0.526 0.000 1.164 245 A CA 2.013 54.341 52.037 0.484 0.000 0.643 245 A CB -0.557 18.599 19.000 0.260 0.000 0.806 245 A HN 1.091 nan 8.150 nan 0.000 0.451 246 N N -2.865 116.136 118.700 0.501 0.000 2.823 246 N HA 0.130 4.870 4.740 0.000 0.000 0.251 246 N C -0.864 174.833 175.510 0.311 0.000 1.392 246 N CA -0.220 53.083 53.050 0.421 0.000 0.864 246 N CB 0.108 38.823 38.487 0.379 0.000 1.481 246 N HN -0.154 nan 8.380 nan 0.000 0.508 247 D N 0.408 120.949 120.400 0.235 0.000 2.123 247 D HA -0.145 4.495 4.640 0.000 0.000 0.196 247 D C 1.328 177.800 176.300 0.288 0.000 0.992 247 D CA 1.727 55.866 54.000 0.230 0.000 0.833 247 D CB 0.089 40.956 40.800 0.111 0.000 0.954 247 D HN 0.627 nan 8.370 nan 0.000 0.455 248 Q N -0.335 119.593 119.800 0.213 0.000 2.084 248 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 248 Q C 2.328 178.420 176.000 0.153 0.000 0.978 248 Q CA 1.092 56.998 55.803 0.172 0.000 0.844 248 Q CB -0.079 28.737 28.738 0.130 0.000 0.898 248 Q HN 0.326 nan 8.270 nan 0.000 0.426 249 M N -0.366 119.355 119.600 0.202 0.000 2.175 249 M HA -0.106 4.374 4.480 0.000 0.000 0.264 249 M C 2.332 178.713 176.300 0.134 0.000 1.063 249 M CA 1.139 56.539 55.300 0.168 0.000 1.119 249 M CB -0.263 32.453 32.600 0.194 0.000 1.377 249 M HN 0.250 nan 8.290 nan 0.000 0.415 250 A N 0.740 123.658 122.820 0.163 0.000 1.908 250 A HA -0.204 4.116 4.320 0.000 0.000 0.218 250 A C 2.109 179.738 177.584 0.075 0.000 1.181 250 A CA 1.579 53.698 52.037 0.136 0.000 0.627 250 A CB -0.903 18.212 19.000 0.191 0.000 0.818 250 A HN 0.454 nan 8.150 nan 0.000 0.445 251 L N 0.112 121.343 121.223 0.014 0.000 2.013 251 L HA -0.106 4.234 4.340 0.000 0.000 0.212 251 L C 2.401 179.210 176.870 -0.102 0.000 1.073 251 L CA 2.563 57.253 54.840 -0.250 0.000 0.753 251 L CB -1.006 40.755 42.059 -0.498 0.000 0.890 251 L HN 0.304 nan 8.230 nan 0.000 0.432 252 G N -1.476 107.326 108.800 0.003 0.000 2.422 252 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 252 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 252 G C 1.571 176.574 174.900 0.172 0.000 1.140 252 G CA 0.763 45.932 45.100 0.115 0.000 0.775 252 G HN 0.666 nan 8.290 nan 0.000 0.545 253 A N 0.878 123.753 122.820 0.091 0.000 1.873 253 A HA 0.042 4.362 4.320 0.000 0.000 0.215 253 A C 2.445 180.064 177.584 0.059 0.000 1.186 253 A CA 1.747 53.819 52.037 0.058 0.000 0.616 253 A CB -0.397 18.622 19.000 0.032 0.000 0.823 253 A HN 0.356 nan 8.150 nan 0.000 0.442 254 M N -1.221 118.404 119.600 0.042 0.000 2.144 254 M HA -0.184 4.296 4.480 0.000 0.000 0.260 254 M C 2.403 178.733 176.300 0.051 0.000 1.067 254 M CA 1.563 56.881 55.300 0.030 0.000 1.095 254 M CB -0.346 32.256 32.600 0.004 0.000 1.365 254 M HN 0.348 nan 8.290 nan 0.000 0.406 255 R N 0.522 121.072 120.500 0.083 0.000 2.073 255 R HA -0.101 4.239 4.340 0.000 0.000 0.234 255 R C 2.184 178.643 176.300 0.265 0.000 1.134 255 R CA 1.851 58.029 56.100 0.130 0.000 0.952 255 R CB -0.500 29.847 30.300 0.078 0.000 0.850 255 R HN 0.409 nan 8.270 nan 0.000 0.433 256 A N 1.249 124.271 122.820 0.336 0.000 1.877 256 A HA -0.148 4.172 4.320 0.000 0.000 0.216 256 A C 2.314 179.923 177.584 0.043 0.000 1.186 256 A CA 1.392 53.494 52.037 0.109 0.000 0.620 256 A CB -0.561 18.323 19.000 -0.192 0.000 0.822 256 A HN 0.310 nan 8.150 nan 0.000 0.443 257 I N -0.444 120.146 120.570 0.033 0.000 2.099 257 I HA -0.274 3.896 4.170 0.000 0.000 0.239 257 I C 2.657 178.792 176.117 0.030 0.000 1.066 257 I CA 1.985 63.294 61.300 0.016 0.000 1.324 257 I CB -0.927 37.082 38.000 0.014 0.000 1.037 257 I HN 0.281 nan 8.210 nan 0.000 0.401 258 T N 0.179 114.760 114.554 0.044 0.000 2.684 258 T HA -0.200 4.151 4.350 0.000 0.000 0.267 258 T C 1.549 176.277 174.700 0.047 0.000 1.036 258 T CA 1.329 63.452 62.100 0.040 0.000 1.148 258 T CB -0.342 68.547 68.868 0.035 0.000 0.863 258 T HN 0.412 nan 8.240 nan 0.000 0.436 259 E N 0.847 121.094 120.200 0.078 0.000 2.516 259 E HA 0.053 4.403 4.350 0.000 0.000 0.199 259 E C 1.537 178.171 176.600 0.056 0.000 1.069 259 E CA 0.147 56.596 56.400 0.083 0.000 0.876 259 E CB 0.041 29.834 29.700 0.155 0.000 0.843 259 E HN 0.293 nan 8.360 nan 0.000 0.530 260 S N -0.894 114.827 115.700 0.035 0.000 2.540 260 S HA 0.173 4.643 4.470 0.000 0.000 0.218 260 S C 1.245 175.852 174.600 0.011 0.000 0.977 260 S CA 0.445 58.653 58.200 0.013 0.000 0.918 260 S CB 1.095 64.292 63.200 -0.006 0.000 0.806 260 S HN 0.491 nan 8.310 nan 0.000 0.496 261 G N 1.257 110.067 108.800 0.016 0.000 2.176 261 G HA2 -0.187 3.773 3.960 0.000 0.000 0.232 261 G HA3 -0.187 3.773 3.960 0.000 0.000 0.232 261 G C -0.077 174.829 174.900 0.011 0.000 0.986 261 G CA -0.222 44.885 45.100 0.013 0.000 0.643 261 G HN 0.416 nan 8.290 nan 0.000 0.522 262 L N 0.215 121.445 121.223 0.012 0.000 2.344 262 L HA 0.653 4.993 4.340 0.000 0.000 0.272 262 L C 0.780 177.660 176.870 0.016 0.000 1.035 262 L CA -1.136 53.711 54.840 0.012 0.000 0.807 262 L CB 1.248 43.312 42.059 0.008 0.000 1.237 262 L HN 0.039 nan 8.230 nan 0.000 0.442 263 R N 1.349 121.860 120.500 0.018 0.000 2.207 263 R HA 0.354 4.694 4.340 0.000 0.000 0.334 263 R C -0.826 175.489 176.300 0.025 0.000 1.013 263 R CA -0.755 55.358 56.100 0.021 0.000 0.858 263 R CB 1.345 31.657 30.300 0.020 0.000 1.094 263 R HN 0.292 nan 8.270 nan 0.000 0.457 264 V N 3.579 123.509 119.914 0.026 0.000 2.617 264 V HA 0.030 4.150 4.120 0.000 0.000 0.304 264 V C 1.467 177.582 176.094 0.035 0.000 1.040 264 V CA 1.926 64.243 62.300 0.029 0.000 1.149 264 V CB 0.487 32.330 31.823 0.033 0.000 0.914 264 V HN 1.170 nan 8.190 nan 0.000 0.487 265 G N 4.749 113.572 108.800 0.038 0.000 4.731 265 G HA2 -0.227 3.733 3.960 0.000 0.000 0.266 265 G HA3 -0.227 3.733 3.960 0.000 0.000 0.266 265 G C 1.128 176.064 174.900 0.060 0.000 1.635 265 G CA 0.412 45.543 45.100 0.051 0.000 1.229 265 G HN 1.346 nan 8.290 nan 0.000 0.663 266 A N -0.021 122.826 122.820 0.045 0.000 1.940 266 A HA 0.100 4.420 4.320 0.000 0.000 0.219 266 A C 1.926 179.535 177.584 0.043 0.000 1.176 266 A CA 2.797 54.857 52.037 0.039 0.000 0.631 266 A CB -0.442 18.573 19.000 0.026 0.000 0.814 266 A HN 0.554 nan 8.150 nan 0.000 0.446 267 D N -1.314 119.109 120.400 0.040 0.000 2.566 267 D HA 0.229 4.869 4.640 0.000 0.000 0.253 267 D C 0.368 176.697 176.300 0.048 0.000 0.992 267 D CA 0.618 54.640 54.000 0.037 0.000 0.940 267 D CB 0.206 41.020 40.800 0.022 0.000 1.095 267 D HN 0.365 nan 8.370 nan 0.000 0.480 268 I N 1.362 121.952 120.570 0.034 0.000 2.448 268 I HA 0.161 4.331 4.170 0.000 0.000 0.281 268 I C -0.219 175.894 176.117 -0.006 0.000 1.027 268 I CA -0.340 60.967 61.300 0.013 0.000 1.111 268 I CB 1.923 39.918 38.000 -0.008 0.000 1.236 268 I HN -0.267 nan 8.210 nan 0.000 0.452 269 S N 4.175 119.851 115.700 -0.039 0.000 2.589 269 S HA 0.546 5.016 4.470 0.000 0.000 0.265 269 S C -0.042 174.499 174.600 -0.097 0.000 1.342 269 S CA -0.409 57.750 58.200 -0.069 0.000 1.005 269 S CB 1.548 64.654 63.200 -0.157 0.000 0.909 269 S HN 0.367 nan 8.310 nan 0.000 0.555 270 V N 1.572 121.458 119.914 -0.047 0.000 2.971 270 V HA 0.563 4.683 4.120 0.000 0.000 0.309 270 V C -0.951 175.141 176.094 -0.004 0.000 1.130 270 V CA -0.671 61.608 62.300 -0.034 0.000 0.964 270 V CB 2.204 34.032 31.823 0.008 0.000 1.029 270 V HN 0.628 nan 8.190 nan 0.000 0.427 271 V N 1.999 121.910 119.914 -0.005 0.000 2.709 271 V HA 0.892 5.012 4.120 0.000 0.000 0.308 271 V C 0.475 176.623 176.094 0.090 0.000 1.062 271 V CA 0.036 62.353 62.300 0.030 0.000 0.901 271 V CB 1.873 33.710 31.823 0.024 0.000 1.003 271 V HN 1.044 nan 8.190 nan 0.000 0.425 272 G N 1.759 110.623 108.800 0.107 0.000 2.887 272 G HA2 0.673 4.633 3.960 0.000 0.000 0.277 272 G HA3 0.673 4.633 3.960 0.000 0.000 0.277 272 G C -2.105 172.934 174.900 0.232 0.000 1.346 272 G CA -0.553 44.659 45.100 0.187 0.000 1.058 272 G HN 0.491 nan 8.290 nan 0.000 0.535 273 Y N -0.747 119.632 120.300 0.132 0.000 2.433 273 Y HA 0.453 5.003 4.550 0.000 0.000 0.337 273 Y C 0.061 175.989 175.900 0.047 0.000 1.026 273 Y CA -0.197 57.963 58.100 0.099 0.000 1.037 273 Y CB 2.307 40.880 38.460 0.187 0.000 1.245 273 Y HN 0.690 nan 8.280 nan 0.000 0.443 274 D N 1.243 121.615 120.400 -0.047 0.000 1.666 274 D HA -0.171 4.469 4.640 0.000 0.000 0.260 274 D C -0.343 175.855 176.300 -0.170 0.000 0.616 274 D CA 1.356 55.332 54.000 -0.040 0.000 1.213 274 D CB -0.894 40.008 40.800 0.169 0.000 1.442 274 D HN 0.633 nan 8.370 nan 0.000 0.790 275 D N 0.748 121.070 120.400 -0.130 0.000 2.737 275 D HA -0.132 4.508 4.640 0.000 0.000 0.243 275 D C -0.206 176.039 176.300 -0.091 0.000 1.109 275 D CA 1.505 55.415 54.000 -0.150 0.000 0.702 275 D CB -1.405 39.277 40.800 -0.198 0.000 1.068 275 D HN 0.496 nan 8.370 nan 0.000 0.432 276 T N -2.452 112.062 114.554 -0.067 0.000 2.855 276 T HA 0.144 4.494 4.350 0.000 0.000 0.314 276 T C 1.478 176.125 174.700 -0.088 0.000 1.077 276 T CA -0.152 61.924 62.100 -0.041 0.000 1.095 276 T CB 1.151 69.885 68.868 -0.223 0.000 0.987 276 T HN 0.096 nan 8.240 nan 0.000 0.546 277 E N 1.142 121.328 120.200 -0.023 0.000 2.070 277 E HA -0.180 4.170 4.350 0.000 0.000 0.197 277 E C 1.763 178.303 176.600 -0.100 0.000 1.004 277 E CA 1.738 58.115 56.400 -0.037 0.000 0.805 277 E CB -0.330 29.380 29.700 0.017 0.000 0.744 277 E HN 0.707 nan 8.360 nan 0.000 0.451 278 D N 0.144 120.475 120.400 -0.116 0.000 2.178 278 D HA -0.114 4.526 4.640 0.000 0.000 0.201 278 D C 2.045 178.078 176.300 -0.446 0.000 0.980 278 D CA 1.354 55.274 54.000 -0.134 0.000 0.842 278 D CB -0.427 40.385 40.800 0.021 0.000 0.948 278 D HN 0.164 nan 8.370 nan 0.000 0.472 279 S N 0.436 115.742 115.700 -0.658 0.000 2.420 279 S HA -0.211 4.260 4.470 0.000 0.000 0.237 279 S C 1.925 176.166 174.600 -0.599 0.000 1.023 279 S CA 1.535 59.109 58.200 -1.044 0.000 0.991 279 S CB -0.632 62.224 63.200 -0.573 0.000 0.792 279 S HN 0.287 nan 8.310 nan 0.000 0.488 280 S N -0.584 114.923 115.700 -0.322 0.000 2.555 280 S HA 0.081 4.551 4.470 0.000 0.000 0.230 280 S C 1.231 175.766 174.600 -0.109 0.000 0.978 280 S CA 0.418 58.514 58.200 -0.173 0.000 0.934 280 S CB -0.868 62.263 63.200 -0.114 0.000 0.766 280 S HN 0.646 nan 8.310 nan 0.000 0.533 281 C N 1.260 120.496 119.300 -0.108 0.000 3.115 281 C HA 0.499 4.959 4.460 0.000 0.000 0.277 281 C C -0.140 174.946 174.990 0.159 0.000 1.460 281 C CA -1.206 57.823 59.018 0.018 0.000 1.789 281 C CB -1.623 26.134 27.740 0.027 0.000 2.674 281 C HN 0.453 nan 8.230 nan 0.000 0.582 282 Y N 1.449 121.745 120.300 -0.007 0.000 2.296 282 Y HA 0.346 4.896 4.550 0.000 0.000 0.343 282 Y C 0.775 176.675 175.900 0.000 0.000 1.292 282 Y CA -0.789 57.309 58.100 -0.003 0.000 1.490 282 Y CB 0.294 38.754 38.460 -0.000 0.000 1.359 282 Y HN 0.039 nan 8.280 nan 0.000 0.599 283 I N 4.709 125.367 120.570 0.147 0.000 2.347 283 I HA 0.227 4.397 4.170 0.000 0.000 0.283 283 I C -2.297 173.861 176.117 0.067 0.000 1.058 283 I CA -2.313 59.034 61.300 0.078 0.000 1.202 283 I CB 0.074 38.096 38.000 0.037 0.000 1.386 283 I HN 0.289 nan 8.210 nan 0.000 0.475 284 P HA 0.467 nan 4.420 nan 0.000 0.281 284 P C -2.855 174.505 177.300 0.101 0.000 1.264 284 P CA -2.170 60.974 63.100 0.074 0.000 0.824 284 P CB 0.323 32.054 31.700 0.052 0.000 1.092 285 P HA -0.045 nan 4.420 nan 0.000 0.261 285 P C -0.214 177.106 177.300 0.033 0.000 1.165 285 P CA 0.270 63.390 63.100 0.033 0.000 0.759 285 P CB 0.036 31.736 31.700 -0.001 0.000 0.772 286 L N 5.009 126.238 121.223 0.010 0.000 2.313 286 L HA 0.226 4.566 4.340 0.000 0.000 0.282 286 L C 0.007 176.857 176.870 -0.034 0.000 1.092 286 L CA 0.537 55.392 54.840 0.026 0.000 0.831 286 L CB 0.076 42.179 42.059 0.074 0.000 1.159 286 L HN 0.252 nan 8.230 nan 0.000 0.442 287 T N 4.280 118.825 114.554 -0.015 0.000 2.870 287 T HA 0.418 4.768 4.350 0.000 0.000 0.300 287 T C 0.106 174.764 174.700 -0.070 0.000 0.989 287 T CA 0.169 62.233 62.100 -0.061 0.000 1.139 287 T CB 0.490 69.330 68.868 -0.046 0.000 0.920 287 T HN 0.851 nan 8.240 nan 0.000 0.537 288 T N 2.059 116.539 114.554 -0.123 0.000 2.711 288 T HA 0.547 4.897 4.350 0.000 0.000 0.302 288 T C -1.648 172.919 174.700 -0.222 0.000 1.373 288 T CA -0.790 61.232 62.100 -0.130 0.000 1.000 288 T CB 0.848 69.648 68.868 -0.113 0.000 1.483 288 T HN 0.293 nan 8.240 nan 0.000 0.499 289 I N 2.986 123.356 120.570 -0.333 0.000 2.336 289 I HA 0.412 4.582 4.170 0.000 0.000 0.292 289 I C 0.349 176.168 176.117 -0.497 0.000 0.991 289 I CA -0.703 60.301 61.300 -0.494 0.000 1.227 289 I CB 1.266 38.713 38.000 -0.922 0.000 1.366 289 I HN 0.638 nan 8.210 nan 0.000 0.466 290 K N 6.976 127.136 120.400 -0.399 0.000 2.312 290 K HA 0.248 4.568 4.320 0.000 0.000 0.287 290 K C -0.543 175.719 176.600 -0.563 0.000 1.062 290 K CA -0.294 55.753 56.287 -0.401 0.000 0.934 290 K CB 0.674 33.005 32.500 -0.282 0.000 1.027 290 K HN 0.560 nan 8.250 nan 0.000 0.478 291 Q N 3.625 122.957 119.800 -0.781 0.000 2.413 291 Q HA 0.055 4.395 4.340 0.000 0.000 0.258 291 Q C -1.219 174.016 176.000 -1.275 0.000 1.037 291 Q CA -0.657 54.309 55.803 -1.394 0.000 0.764 291 Q CB 1.417 29.189 28.738 -1.610 0.000 1.217 291 Q HN 0.553 nan 8.270 nan 0.000 0.490 292 D N 2.908 122.898 120.400 -0.683 0.000 2.441 292 D HA -0.000 4.640 4.640 0.000 0.000 0.243 292 D C 0.217 176.534 176.300 0.028 0.000 1.257 292 D CA 0.065 53.921 54.000 -0.240 0.000 1.027 292 D CB -0.088 40.697 40.800 -0.025 0.000 1.084 292 D HN 0.442 nan 8.370 nan 0.000 0.514 293 F N 1.773 121.807 119.950 0.140 0.000 2.202 293 F HA -0.174 4.353 4.527 0.000 0.000 0.301 293 F C 2.524 178.393 175.800 0.116 0.000 1.082 293 F CA 0.512 58.619 58.000 0.178 0.000 1.313 293 F CB -0.024 39.009 39.000 0.056 0.000 1.024 293 F HN 0.234 nan 8.300 nan 0.000 0.495 294 R N 0.178 120.818 120.500 0.232 0.000 2.083 294 R HA -0.186 4.154 4.340 0.000 0.000 0.237 294 R C 2.236 178.603 176.300 0.110 0.000 1.137 294 R CA 1.384 57.564 56.100 0.134 0.000 0.951 294 R CB -1.174 29.177 30.300 0.085 0.000 0.851 294 R HN 0.298 nan 8.270 nan 0.000 0.434 295 L N 1.378 122.670 121.223 0.115 0.000 2.042 295 L HA -0.179 4.161 4.340 0.000 0.000 0.210 295 L C 2.251 179.153 176.870 0.052 0.000 1.076 295 L CA 1.491 56.380 54.840 0.081 0.000 0.749 295 L CB -0.732 41.386 42.059 0.098 0.000 0.893 295 L HN 0.119 nan 8.230 nan 0.000 0.432 296 L N -0.181 121.096 121.223 0.090 0.000 2.012 296 L HA -0.031 4.309 4.340 0.000 0.000 0.210 296 L C 2.334 179.212 176.870 0.012 0.000 1.073 296 L CA 2.245 57.071 54.840 -0.024 0.000 0.748 296 L CB -1.503 40.565 42.059 0.015 0.000 0.891 296 L HN 0.299 nan 8.230 nan 0.000 0.431 297 G N -1.303 107.537 108.800 0.066 0.000 2.422 297 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 297 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 297 G C 1.475 176.384 174.900 0.015 0.000 1.146 297 G CA 0.680 45.802 45.100 0.036 0.000 0.769 297 G HN 0.510 nan 8.290 nan 0.000 0.547 298 Q N 0.482 120.295 119.800 0.022 0.000 2.020 298 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 298 Q C 2.519 178.518 176.000 -0.002 0.000 0.982 298 Q CA 2.123 57.932 55.803 0.010 0.000 0.838 298 Q CB -0.816 27.931 28.738 0.016 0.000 0.899 298 Q HN 0.400 nan 8.270 nan 0.000 0.423 299 T N 0.892 115.441 114.554 -0.009 0.000 2.746 299 T HA -0.086 4.264 4.350 0.000 0.000 0.267 299 T C 2.122 176.808 174.700 -0.024 0.000 1.039 299 T CA 1.454 63.541 62.100 -0.022 0.000 1.142 299 T CB -0.237 68.606 68.868 -0.042 0.000 0.866 299 T HN 0.280 nan 8.240 nan 0.000 0.444 300 S N 0.954 116.639 115.700 -0.026 0.000 2.359 300 S HA -0.110 4.360 4.470 0.000 0.000 0.224 300 S C 2.313 176.900 174.600 -0.021 0.000 1.035 300 S CA 1.013 59.198 58.200 -0.026 0.000 1.018 300 S CB -0.577 62.608 63.200 -0.025 0.000 0.876 300 S HN 0.287 nan 8.310 nan 0.000 0.448 301 V N 2.276 122.180 119.914 -0.017 0.000 2.270 301 V HA -0.167 3.953 4.120 0.000 0.000 0.245 301 V C 2.076 178.162 176.094 -0.013 0.000 1.043 301 V CA 1.891 64.181 62.300 -0.016 0.000 1.014 301 V CB -0.851 30.964 31.823 -0.013 0.000 0.645 301 V HN 0.336 nan 8.190 nan 0.000 0.447 302 D N -0.092 120.301 120.400 -0.011 0.000 2.116 302 D HA -0.226 4.415 4.640 0.000 0.000 0.193 302 D C 2.266 178.561 176.300 -0.008 0.000 0.998 302 D CA 1.721 55.716 54.000 -0.008 0.000 0.836 302 D CB -0.313 40.482 40.800 -0.007 0.000 0.951 302 D HN 0.285 nan 8.370 nan 0.000 0.449 303 R N 0.292 120.785 120.500 -0.010 0.000 2.073 303 R HA -0.071 4.269 4.340 0.000 0.000 0.234 303 R C 2.129 178.426 176.300 -0.006 0.000 1.134 303 R CA 0.816 56.912 56.100 -0.007 0.000 0.952 303 R CB -0.799 29.495 30.300 -0.009 0.000 0.850 303 R HN 0.186 nan 8.270 nan 0.000 0.433 304 L N 0.216 121.432 121.223 -0.012 0.000 2.131 304 L HA -0.045 4.295 4.340 0.000 0.000 0.210 304 L C 1.811 178.675 176.870 -0.010 0.000 1.092 304 L CA 1.592 56.423 54.840 -0.014 0.000 0.759 304 L CB -0.208 41.835 42.059 -0.026 0.000 0.903 304 L HN 0.302 nan 8.230 nan 0.000 0.435 305 L N -1.414 119.803 121.223 -0.010 0.000 2.072 305 L HA -0.185 4.155 4.340 0.000 0.000 0.205 305 L C 2.584 179.452 176.870 -0.004 0.000 1.079 305 L CA 1.150 55.986 54.840 -0.007 0.000 0.752 305 L CB -0.586 41.469 42.059 -0.007 0.000 0.906 305 L HN 0.317 nan 8.230 nan 0.000 0.436 306 Q N 0.140 119.938 119.800 -0.002 0.000 2.061 306 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 306 Q C 2.363 178.364 176.000 0.002 0.000 0.984 306 Q CA 1.564 57.367 55.803 0.000 0.000 0.846 306 Q CB -0.288 28.450 28.738 0.001 0.000 0.902 306 Q HN 0.470 nan 8.270 nan 0.000 0.421 307 L N -0.047 121.178 121.223 0.004 0.000 2.012 307 L HA -0.228 4.112 4.340 0.000 0.000 0.210 307 L C 2.598 179.472 176.870 0.006 0.000 1.073 307 L CA 1.041 55.886 54.840 0.007 0.000 0.748 307 L CB -0.529 41.536 42.059 0.011 0.000 0.891 307 L HN 0.206 nan 8.230 nan 0.000 0.431 308 S N -0.795 114.906 115.700 0.002 0.000 2.419 308 S HA -0.209 4.261 4.470 0.000 0.000 0.235 308 S C 1.584 176.185 174.600 0.002 0.000 1.019 308 S CA 1.239 59.439 58.200 0.000 0.000 0.982 308 S CB -0.103 63.095 63.200 -0.004 0.000 0.789 308 S HN 0.457 nan 8.310 nan 0.000 0.490 309 Q N -0.267 119.534 119.800 0.002 0.000 2.217 309 Q HA 0.274 4.614 4.340 0.000 0.000 0.226 309 Q C 1.053 177.055 176.000 0.004 0.000 0.875 309 Q CA 0.180 55.985 55.803 0.002 0.000 0.974 309 Q CB 0.139 28.878 28.738 0.002 0.000 1.079 309 Q HN 0.587 nan 8.270 nan 0.000 0.463 310 G N 1.509 110.312 108.800 0.005 0.000 2.269 310 G HA2 -0.371 3.589 3.960 0.000 0.000 0.277 310 G HA3 -0.371 3.589 3.960 0.000 0.000 0.277 310 G C 0.075 174.979 174.900 0.006 0.000 1.008 310 G CA 0.510 45.614 45.100 0.006 0.000 0.774 310 G HN 0.466 nan 8.290 nan 0.000 0.511 311 Q N -0.158 119.646 119.800 0.006 0.000 2.337 311 Q HA 0.528 4.868 4.340 0.000 0.000 0.270 311 Q C 0.909 176.913 176.000 0.007 0.000 1.002 311 Q CA 0.141 55.947 55.803 0.005 0.000 0.888 311 Q CB 0.495 29.235 28.738 0.004 0.000 1.222 311 Q HN 0.722 nan 8.270 nan 0.000 0.400 312 A N 4.256 127.079 122.820 0.006 0.000 2.981 312 A HA 0.271 4.591 4.320 0.000 0.000 0.280 312 A C 0.121 177.709 177.584 0.007 0.000 1.797 312 A CA -0.195 51.846 52.037 0.007 0.000 1.456 312 A CB -0.802 18.202 19.000 0.006 0.000 1.057 312 A HN 0.625 nan 8.150 nan 0.000 0.602 313 V N -1.418 118.502 119.914 0.009 0.000 2.967 313 V HA 0.277 4.397 4.120 0.000 0.000 0.364 313 V C 0.067 176.169 176.094 0.014 0.000 1.373 313 V CA -0.935 61.371 62.300 0.009 0.000 1.193 313 V CB -0.498 31.329 31.823 0.007 0.000 1.236 313 V HN 0.387 nan 8.190 nan 0.000 0.582 314 K N 1.947 122.356 120.400 0.016 0.000 2.230 314 K HA 0.662 4.982 4.320 0.000 0.000 0.253 314 K C 0.872 177.484 176.600 0.020 0.000 1.008 314 K CA 1.292 57.592 56.287 0.021 0.000 0.910 314 K CB 1.018 33.530 32.500 0.019 0.000 0.994 314 K HN 1.006 nan 8.250 nan 0.000 0.495 315 G N 0.973 109.788 108.800 0.026 0.000 2.384 315 G HA2 -0.204 3.756 3.960 0.000 0.000 0.204 315 G HA3 -0.204 3.756 3.960 0.000 0.000 0.204 315 G C -1.040 173.876 174.900 0.027 0.000 1.237 315 G CA -0.487 44.626 45.100 0.021 0.000 1.060 315 G HN 0.673 nan 8.290 nan 0.000 0.514 316 N N 0.492 119.205 118.700 0.021 0.000 2.321 316 N HA 0.520 5.260 4.740 0.000 0.000 0.299 316 N C -0.706 174.813 175.510 0.016 0.000 1.048 316 N CA -0.240 52.825 53.050 0.025 0.000 0.836 316 N CB 2.018 40.521 38.487 0.027 0.000 1.269 316 N HN 0.813 nan 8.380 nan 0.000 0.486 317 Q N 2.891 122.696 119.800 0.008 0.000 2.342 317 Q HA 0.449 4.789 4.340 0.000 0.000 0.267 317 Q C -1.538 174.450 176.000 -0.020 0.000 1.038 317 Q CA -0.797 55.002 55.803 -0.008 0.000 0.832 317 Q CB 1.438 30.164 28.738 -0.020 0.000 1.323 317 Q HN 0.468 nan 8.270 nan 0.000 0.448 318 L N 3.491 124.702 121.223 -0.019 0.000 2.313 318 L HA 0.423 4.763 4.340 0.000 0.000 0.283 318 L C -1.098 175.750 176.870 -0.037 0.000 1.013 318 L CA -0.470 54.358 54.840 -0.019 0.000 0.816 318 L CB 1.519 43.577 42.059 -0.001 0.000 1.236 318 L HN 0.613 nan 8.230 nan 0.000 0.419 319 L N 6.495 127.673 121.223 -0.076 0.000 2.325 319 L HA 0.610 4.950 4.340 0.000 0.000 0.279 319 L C -1.933 175.012 176.870 0.125 0.000 1.054 319 L CA -1.870 52.935 54.840 -0.059 0.000 0.804 319 L CB 1.010 42.855 42.059 -0.358 0.000 1.200 319 L HN 0.430 nan 8.230 nan 0.000 0.436 320 P HA 0.288 nan 4.420 nan 0.000 0.272 320 P C -0.882 176.502 177.300 0.140 0.000 1.230 320 P CA -0.110 63.051 63.100 0.101 0.000 0.788 320 P CB 1.357 33.084 31.700 0.045 0.000 0.949 321 V N -2.297 117.636 119.914 0.032 0.000 3.156 321 V HA 0.929 5.049 4.120 0.000 0.000 0.310 321 V C -0.642 175.386 176.094 -0.110 0.000 1.234 321 V CA -0.914 61.336 62.300 -0.084 0.000 1.065 321 V CB 1.470 33.214 31.823 -0.131 0.000 1.088 321 V HN 0.864 nan 8.190 nan 0.000 0.451 322 S N 0.454 116.050 115.700 -0.173 0.000 2.588 322 S HA 0.724 5.194 4.470 0.000 0.000 0.269 322 S C -1.404 173.085 174.600 -0.186 0.000 1.157 322 S CA -0.673 57.439 58.200 -0.147 0.000 0.824 322 S CB 1.527 64.657 63.200 -0.117 0.000 1.126 322 S HN 1.823 nan 8.310 nan 0.000 0.464 323 L N 1.894 123.020 121.223 -0.162 0.000 2.276 323 L HA 0.719 5.059 4.340 0.000 0.000 0.286 323 L C -1.080 175.679 176.870 -0.186 0.000 1.061 323 L CA -0.244 54.478 54.840 -0.195 0.000 0.807 323 L CB 1.132 43.071 42.059 -0.200 0.000 1.177 323 L HN 0.633 nan 8.230 nan 0.000 0.429 324 V N 5.770 125.565 119.914 -0.199 0.000 2.311 324 V HA 0.346 4.466 4.120 0.000 0.000 0.275 324 V C 0.159 176.152 176.094 -0.169 0.000 1.022 324 V CA -0.803 61.400 62.300 -0.162 0.000 0.830 324 V CB 0.683 32.415 31.823 -0.153 0.000 1.012 324 V HN 0.664 nan 8.190 nan 0.000 0.452 325 K N 4.597 124.906 120.400 -0.152 0.000 2.312 325 K HA 0.495 4.815 4.320 0.000 0.000 0.287 325 K C 0.013 176.574 176.600 -0.065 0.000 1.062 325 K CA -0.228 55.981 56.287 -0.130 0.000 0.934 325 K CB 1.381 33.834 32.500 -0.079 0.000 1.027 325 K HN 0.514 nan 8.250 nan 0.000 0.478 326 R N 1.214 121.688 120.500 -0.044 0.000 3.066 326 R HA 0.299 4.639 4.340 0.000 0.000 0.143 326 R C 0.462 176.771 176.300 0.015 0.000 1.187 326 R CA -0.393 55.695 56.100 -0.020 0.000 0.722 326 R CB 0.363 30.641 30.300 -0.036 0.000 1.366 326 R HN 0.191 nan 8.270 nan 0.000 0.421 327 K N 0.241 120.655 120.400 0.023 0.000 2.374 327 K HA 0.138 4.458 4.320 0.000 0.000 0.202 327 K C 1.016 177.646 176.600 0.051 0.000 1.040 327 K CA 0.602 56.912 56.287 0.038 0.000 1.085 327 K CB 1.019 33.538 32.500 0.033 0.000 0.873 327 K HN 0.675 nan 8.250 nan 0.000 0.539 328 T N -0.885 113.701 114.554 0.054 0.000 3.118 328 T HA -0.025 4.325 4.350 0.000 0.000 0.260 328 T C 1.161 175.898 174.700 0.062 0.000 1.139 328 T CA 0.369 62.502 62.100 0.057 0.000 1.085 328 T CB -0.308 68.596 68.868 0.059 0.000 0.934 328 T HN 0.206 nan 8.240 nan 0.000 0.518 329 T N 0.000 114.610 114.554 0.094 0.000 3.816 329 T HA 0.000 4.350 4.350 0.000 0.000 0.228 329 T CA 0.000 62.177 62.100 0.128 0.000 1.349 329 T CB 0.000 69.016 68.868 0.247 0.000 0.612 329 T HN 0.000 nan 8.240 nan 0.000 0.658