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 2prs_1_A DATA FIRST_RESID 27 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKGD 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.572 177.584 -0.019 0.000 1.274 27 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 27 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 28 V N 1.136 121.038 119.914 -0.019 0.000 2.465 28 V HA 0.485 4.598 4.120 -0.012 0.000 0.279 28 V C -0.095 175.983 176.094 -0.026 0.000 1.045 28 V CA -0.375 61.911 62.300 -0.023 0.000 0.938 28 V CB 1.352 33.160 31.823 -0.025 0.000 0.986 28 V HN 0.712 nan 8.190 nan 0.000 0.467 29 V N 4.703 124.600 119.914 -0.028 0.000 2.384 29 V HA 0.736 4.849 4.120 -0.012 0.000 0.287 29 V C 0.377 176.451 176.094 -0.032 0.000 1.020 29 V CA -0.439 61.842 62.300 -0.033 0.000 0.850 29 V CB 1.459 33.262 31.823 -0.034 0.000 0.987 29 V HN 0.985 nan 8.190 nan 0.000 0.436 30 A N 3.417 126.209 122.820 -0.046 0.000 2.324 30 A HA 0.655 4.968 4.320 -0.012 0.000 0.330 30 A C 1.160 178.712 177.584 -0.053 0.000 1.165 30 A CA 0.139 52.143 52.037 -0.055 0.000 0.813 30 A CB 1.394 20.331 19.000 -0.106 0.000 1.197 30 A HN 0.999 nan 8.150 nan 0.000 0.484 31 S N 2.029 117.719 115.700 -0.017 0.000 2.368 31 S HA 0.058 4.521 4.470 -0.012 0.000 0.224 31 S C 0.525 175.092 174.600 -0.054 0.000 1.029 31 S CA 0.818 59.040 58.200 0.038 0.000 0.988 31 S CB -0.599 62.650 63.200 0.081 0.000 0.838 31 S HN 0.569 nan 8.310 nan 0.000 0.462 32 L N 0.399 121.488 121.223 -0.224 0.000 2.370 32 L HA 0.495 4.828 4.340 -0.012 0.000 0.266 32 L C 1.082 177.626 176.870 -0.542 0.000 1.002 32 L CA -0.895 53.695 54.840 -0.416 0.000 0.818 32 L CB 1.847 43.505 42.059 -0.667 0.000 1.325 32 L HN -0.075 nan 8.230 nan 0.000 0.418 33 K N 1.582 121.611 120.400 -0.619 0.000 2.020 33 K HA -0.142 4.171 4.320 -0.012 0.000 0.212 33 K C -0.901 174.903 176.600 -1.327 0.000 1.050 33 K CA 1.936 57.723 56.287 -0.834 0.000 0.929 33 K CB -0.498 31.555 32.500 -0.745 0.000 0.714 33 K HN 0.447 nan 8.250 nan 0.000 0.443 34 P HA -0.117 nan 4.420 nan 0.000 0.220 34 P C 1.190 178.252 177.300 -0.396 0.000 1.148 34 P CA 0.869 63.368 63.100 -1.001 0.000 0.803 34 P CB 0.146 31.375 31.700 -0.786 0.000 0.782 35 V N -0.076 119.581 119.914 -0.429 0.000 2.427 35 V HA -0.147 3.966 4.120 -0.012 0.000 0.248 35 V C 2.582 178.561 176.094 -0.191 0.000 1.051 35 V CA 2.443 64.617 62.300 -0.211 0.000 1.048 35 V CB -1.854 29.853 31.823 -0.194 0.000 0.666 35 V HN 0.170 nan 8.190 nan 0.000 0.456 36 G N -0.404 108.218 108.800 -0.296 0.000 2.422 36 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.218 36 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.218 36 G C 1.381 176.277 174.900 -0.006 0.000 1.146 36 G CA 0.710 45.700 45.100 -0.184 0.000 0.769 36 G HN 0.418 nan 8.290 nan 0.000 0.547 37 F N 1.073 121.011 119.950 -0.019 0.000 2.095 37 F HA 0.016 4.529 4.527 -0.023 0.000 0.298 37 F C 2.647 178.496 175.800 0.082 0.000 1.104 37 F CA 0.149 58.203 58.000 0.090 0.000 1.232 37 F CB -0.943 38.193 39.000 0.228 0.000 0.987 37 F HN 0.092 nan 8.300 nan 0.000 0.475 38 I N -0.055 120.607 120.570 0.153 0.000 2.179 38 I HA -0.297 3.866 4.170 -0.012 0.000 0.242 38 I C 2.649 178.646 176.117 -0.201 0.000 1.088 38 I CA 1.331 62.529 61.300 -0.171 0.000 1.357 38 I CB -0.887 36.912 38.000 -0.334 0.000 1.051 38 I HN 0.080 nan 8.210 nan 0.000 0.409 39 A N 0.826 123.581 122.820 -0.109 0.000 1.908 39 A HA -0.246 4.067 4.320 -0.012 0.000 0.218 39 A C 2.471 180.031 177.584 -0.041 0.000 1.181 39 A CA 2.361 54.346 52.037 -0.087 0.000 0.627 39 A CB -0.917 18.047 19.000 -0.061 0.000 0.818 39 A HN 0.548 nan 8.150 nan 0.000 0.445 40 S N -0.311 115.403 115.700 0.023 0.000 2.481 40 S HA 0.201 4.664 4.470 -0.012 0.000 0.231 40 S C 1.900 176.538 174.600 0.063 0.000 0.996 40 S CA 1.045 59.280 58.200 0.057 0.000 0.942 40 S CB -0.395 62.872 63.200 0.112 0.000 0.768 40 S HN 0.829 nan 8.310 nan 0.000 0.520 41 A N 1.867 124.719 122.820 0.053 0.000 1.929 41 A HA 0.188 4.501 4.320 -0.012 0.000 0.216 41 A C 2.108 179.706 177.584 0.025 0.000 1.176 41 A CA 1.080 53.169 52.037 0.087 0.000 0.628 41 A CB -0.414 18.694 19.000 0.180 0.000 0.816 41 A HN 0.534 nan 8.150 nan 0.000 0.444 42 I N -0.811 119.722 120.570 -0.062 0.000 2.585 42 I HA 0.024 4.187 4.170 -0.012 0.000 0.254 42 I C 2.489 178.608 176.117 0.004 0.000 1.129 42 I CA 1.273 62.550 61.300 -0.037 0.000 1.455 42 I CB -1.340 36.605 38.000 -0.092 0.000 1.111 42 I HN 0.307 nan 8.210 nan 0.000 0.433 43 A N 0.068 122.885 122.820 -0.005 0.000 2.251 43 A HA -0.043 4.270 4.320 -0.012 0.000 0.209 43 A C 0.690 178.284 177.584 0.016 0.000 1.187 43 A CA -0.096 51.942 52.037 0.002 0.000 0.823 43 A CB -0.680 18.315 19.000 -0.007 0.000 0.846 43 A HN 0.315 nan 8.150 nan 0.000 0.486 44 D N -0.254 120.164 120.400 0.029 0.000 2.520 44 D HA 0.323 4.956 4.640 -0.012 0.000 0.243 44 D C 1.435 177.754 176.300 0.031 0.000 1.160 44 D CA 1.793 55.815 54.000 0.037 0.000 0.877 44 D CB 0.070 40.901 40.800 0.052 0.000 1.150 44 D HN 0.491 nan 8.370 nan 0.000 0.494 45 G N 1.917 110.732 108.800 0.026 0.000 2.189 45 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.267 45 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.267 45 G C 0.935 175.844 174.900 0.016 0.000 0.975 45 G CA 0.475 45.588 45.100 0.021 0.000 0.644 45 G HN 0.490 nan 8.290 nan 0.000 0.537 46 V N -1.171 118.751 119.914 0.013 0.000 2.721 46 V HA 0.489 4.602 4.120 -0.012 0.000 0.236 46 V C 1.247 177.341 176.094 0.001 0.000 1.116 46 V CA 2.037 64.340 62.300 0.005 0.000 1.148 46 V CB 0.967 32.791 31.823 0.002 0.000 0.886 46 V HN 0.638 nan 8.190 nan 0.000 0.490 47 T N -1.259 113.295 114.554 0.001 0.000 2.792 47 T HA 0.457 4.800 4.350 -0.012 0.000 0.303 47 T C -1.459 173.242 174.700 0.001 0.000 1.310 47 T CA -0.532 61.567 62.100 -0.002 0.000 1.007 47 T CB 1.911 70.773 68.868 -0.008 0.000 1.335 47 T HN 0.227 nan 8.240 nan 0.000 0.504 48 E N 0.872 121.072 120.200 -0.000 0.000 2.371 48 E HA 0.517 4.860 4.350 -0.012 0.000 0.257 48 E C -0.459 176.141 176.600 -0.001 0.000 1.134 48 E CA 0.048 56.449 56.400 0.002 0.000 0.919 48 E CB 0.711 30.411 29.700 0.000 0.000 1.025 48 E HN 0.491 nan 8.360 nan 0.000 0.438 49 T N 1.749 116.305 114.554 0.003 0.000 2.841 49 T HA 0.444 4.787 4.350 -0.012 0.000 0.283 49 T C -0.687 174.007 174.700 -0.010 0.000 1.000 49 T CA -0.824 61.273 62.100 -0.004 0.000 0.977 49 T CB 0.942 69.813 68.868 0.005 0.000 0.979 49 T HN 0.284 nan 8.240 nan 0.000 0.446 50 E N 1.222 121.408 120.200 -0.024 0.000 2.288 50 E HA 0.653 4.995 4.350 -0.012 0.000 0.268 50 E C -1.218 175.349 176.600 -0.055 0.000 0.885 50 E CA -0.961 55.420 56.400 -0.033 0.000 0.767 50 E CB 2.537 32.221 29.700 -0.028 0.000 1.220 50 E HN 0.221 nan 8.360 nan 0.000 0.427 51 V N 3.640 123.511 119.914 -0.072 0.000 2.495 51 V HA 0.173 4.286 4.120 -0.012 0.000 0.298 51 V C 0.897 176.933 176.094 -0.098 0.000 1.031 51 V CA -0.347 61.886 62.300 -0.111 0.000 0.871 51 V CB 1.441 33.162 31.823 -0.171 0.000 0.988 51 V HN 0.710 nan 8.190 nan 0.000 0.432 52 L N 3.645 124.821 121.223 -0.079 0.000 2.007 52 L HA 0.073 4.406 4.340 -0.012 0.000 0.205 52 L C 1.054 177.820 176.870 -0.174 0.000 1.073 52 L CA 1.004 55.814 54.840 -0.049 0.000 0.744 52 L CB -0.065 42.034 42.059 0.067 0.000 0.898 52 L HN 0.444 nan 8.230 nan 0.000 0.435 53 L N 2.103 123.149 121.223 -0.294 0.000 2.433 53 L HA 0.231 4.564 4.340 -0.012 0.000 0.275 53 L C -2.196 174.401 176.870 -0.456 0.000 1.128 53 L CA -1.481 52.984 54.840 -0.626 0.000 0.875 53 L CB 0.053 41.795 42.059 -0.530 0.000 1.171 53 L HN -0.183 nan 8.230 nan 0.000 0.463 54 P HA 0.088 nan 4.420 nan 0.000 0.272 54 P C -1.156 176.004 177.300 -0.232 0.000 1.223 54 P CA -0.340 62.606 63.100 -0.255 0.000 0.784 54 P CB 0.383 31.978 31.700 -0.176 0.000 0.923 55 D N 1.076 121.383 120.400 -0.155 0.000 2.493 55 D HA 0.229 4.862 4.640 -0.012 0.000 0.240 55 D C 1.606 177.839 176.300 -0.113 0.000 1.142 55 D CA 1.834 55.764 54.000 -0.118 0.000 0.872 55 D CB 0.059 40.818 40.800 -0.067 0.000 1.173 55 D HN 0.681 nan 8.370 nan 0.000 0.467 56 G N 1.090 109.821 108.800 -0.114 0.000 2.254 56 G HA2 -0.163 3.790 3.960 -0.012 0.000 0.225 56 G HA3 -0.163 3.790 3.960 -0.012 0.000 0.225 56 G C 0.493 175.289 174.900 -0.173 0.000 1.003 56 G CA 0.228 45.253 45.100 -0.125 0.000 0.622 56 G HN 0.862 nan 8.290 nan 0.000 0.507 57 A N -0.059 122.646 122.820 -0.191 0.000 2.271 57 A HA 0.834 5.147 4.320 -0.012 0.000 0.288 57 A C 0.581 178.053 177.584 -0.186 0.000 1.094 57 A CA 0.936 52.848 52.037 -0.208 0.000 0.828 57 A CB 1.175 19.988 19.000 -0.311 0.000 1.091 57 A HN 1.534 nan 8.150 nan 0.000 0.493 58 S N -0.811 114.828 115.700 -0.102 0.000 2.509 58 S HA 0.313 4.776 4.470 -0.012 0.000 0.297 58 S C 1.098 175.739 174.600 0.067 0.000 1.118 58 S CA -0.132 58.096 58.200 0.047 0.000 1.074 58 S CB 0.858 64.201 63.200 0.237 0.000 1.038 58 S HN 0.735 nan 8.310 nan 0.000 0.498 59 E N 3.615 123.842 120.200 0.046 0.000 2.333 59 E HA -0.187 4.156 4.350 -0.012 0.000 0.198 59 E C 0.297 176.934 176.600 0.061 0.000 1.007 59 E CA 1.362 57.783 56.400 0.035 0.000 0.845 59 E CB -0.379 29.263 29.700 -0.097 0.000 0.766 59 E HN 0.803 nan 8.360 nan 0.000 0.507 60 H N -0.088 119.163 119.070 0.301 0.000 2.551 60 H HA 0.217 4.765 4.556 -0.012 0.000 0.271 60 H C -0.236 175.246 175.328 0.257 0.000 0.984 60 H CA 0.534 56.741 56.048 0.264 0.000 1.164 60 H CB 0.680 30.565 29.762 0.205 0.000 1.437 60 H HN 0.164 nan 8.280 nan 0.000 0.550 61 D N 0.013 120.622 120.400 0.347 0.000 2.752 61 D HA 0.089 4.722 4.640 -0.012 0.000 0.242 61 D C -1.686 174.757 176.300 0.238 0.000 1.295 61 D CA -0.330 53.832 54.000 0.270 0.000 0.846 61 D CB -0.168 40.788 40.800 0.260 0.000 1.454 61 D HN 0.011 nan 8.370 nan 0.000 0.535 62 Y N 0.380 120.694 120.300 0.023 0.000 2.519 62 Y HA 0.630 5.175 4.550 -0.008 0.000 0.336 62 Y C -1.522 174.254 175.900 -0.208 0.000 1.089 62 Y CA -0.693 57.282 58.100 -0.209 0.000 1.025 62 Y CB 2.049 40.170 38.460 -0.566 0.000 1.318 62 Y HN 0.033 nan 8.280 nan 0.000 0.452 63 S N 5.136 120.209 115.700 -1.046 0.000 2.500 63 S HA 0.591 5.054 4.470 -0.012 0.000 0.301 63 S C -0.944 172.991 174.600 -1.108 0.000 1.092 63 S CA -0.823 56.924 58.200 -0.755 0.000 1.030 63 S CB 1.261 64.236 63.200 -0.376 0.000 1.031 63 S HN 0.637 nan 8.310 nan 0.000 0.483 64 L N 2.723 123.618 121.223 -0.546 0.000 2.483 64 L HA 0.216 4.549 4.340 -0.012 0.000 0.276 64 L C 1.030 177.750 176.870 -0.249 0.000 1.213 64 L CA -0.087 54.572 54.840 -0.302 0.000 0.843 64 L CB 0.240 42.272 42.059 -0.045 0.000 1.107 64 L HN 0.527 nan 8.230 nan 0.000 0.487 65 R N 2.931 123.346 120.500 -0.142 0.000 2.694 65 R HA 0.040 4.373 4.340 -0.012 0.000 0.268 65 R C -1.467 174.791 176.300 -0.070 0.000 1.061 65 R CA -1.251 54.792 56.100 -0.094 0.000 1.133 65 R CB 0.054 30.331 30.300 -0.039 0.000 1.020 65 R HN 0.390 nan 8.270 nan 0.000 0.475 66 P HA -0.222 nan 4.420 nan 0.000 0.217 66 P C 0.966 178.244 177.300 -0.036 0.000 1.148 66 P CA 1.506 64.578 63.100 -0.047 0.000 0.828 66 P CB 0.180 31.855 31.700 -0.042 0.000 0.783 67 S N -1.963 113.718 115.700 -0.031 0.000 2.522 67 S HA -0.080 4.383 4.470 -0.012 0.000 0.227 67 S C 1.538 176.124 174.600 -0.022 0.000 0.986 67 S CA 0.727 58.913 58.200 -0.024 0.000 0.929 67 S CB -0.916 62.272 63.200 -0.020 0.000 0.769 67 S HN 0.053 nan 8.310 nan 0.000 0.529 68 D N 1.740 122.127 120.400 -0.022 0.000 2.219 68 D HA -0.001 4.632 4.640 -0.012 0.000 0.205 68 D C 1.987 178.273 176.300 -0.023 0.000 0.970 68 D CA 0.549 54.540 54.000 -0.015 0.000 0.851 68 D CB -0.363 40.437 40.800 0.000 0.000 0.943 68 D HN 0.301 nan 8.370 nan 0.000 0.488 69 V N 1.163 121.060 119.914 -0.029 0.000 2.252 69 V HA -0.279 3.834 4.120 -0.012 0.000 0.249 69 V C 2.507 178.581 176.094 -0.033 0.000 1.056 69 V CA 1.824 64.103 62.300 -0.034 0.000 1.022 69 V CB -0.362 31.441 31.823 -0.033 0.000 0.641 69 V HN 0.186 nan 8.190 nan 0.000 0.445 70 K N -0.408 119.975 120.400 -0.028 0.000 2.097 70 K HA -0.174 4.139 4.320 -0.012 0.000 0.206 70 K C 2.385 178.970 176.600 -0.026 0.000 1.049 70 K CA 1.292 57.563 56.287 -0.026 0.000 0.933 70 K CB -0.128 32.359 32.500 -0.022 0.000 0.717 70 K HN 0.339 nan 8.250 nan 0.000 0.442 71 R N 0.400 120.885 120.500 -0.025 0.000 2.091 71 R HA -0.131 4.202 4.340 -0.012 0.000 0.238 71 R C 2.393 178.675 176.300 -0.031 0.000 1.136 71 R CA 1.538 57.623 56.100 -0.025 0.000 0.959 71 R CB -0.394 29.894 30.300 -0.021 0.000 0.856 71 R HN 0.262 nan 8.270 nan 0.000 0.437 72 L N 0.387 121.587 121.223 -0.038 0.000 2.109 72 L HA -0.156 4.177 4.340 -0.012 0.000 0.207 72 L C 2.515 179.354 176.870 -0.051 0.000 1.086 72 L CA 1.182 55.990 54.840 -0.053 0.000 0.760 72 L CB -0.291 41.725 42.059 -0.072 0.000 0.910 72 L HN 0.214 nan 8.230 nan 0.000 0.437 73 Q N 0.024 119.798 119.800 -0.043 0.000 2.124 73 Q HA -0.189 4.144 4.340 -0.012 0.000 0.202 73 Q C 1.572 177.553 176.000 -0.032 0.000 0.977 73 Q CA 1.715 57.495 55.803 -0.038 0.000 0.850 73 Q CB -0.092 28.626 28.738 -0.033 0.000 0.901 73 Q HN 0.572 nan 8.270 nan 0.000 0.429 74 N N -0.203 118.479 118.700 -0.029 0.000 2.412 74 N HA 0.128 4.861 4.740 -0.012 0.000 0.184 74 N C -0.364 175.131 175.510 -0.025 0.000 1.101 74 N CA -0.154 52.881 53.050 -0.024 0.000 0.881 74 N CB 0.376 38.850 38.487 -0.021 0.000 0.969 74 N HN 0.112 nan 8.380 nan 0.000 0.459 75 A N 0.735 123.537 122.820 -0.029 0.000 2.498 75 A HA 0.004 4.317 4.320 -0.012 0.000 0.239 75 A C 0.701 178.269 177.584 -0.026 0.000 1.068 75 A CA -0.122 51.898 52.037 -0.028 0.000 0.766 75 A CB 0.335 19.314 19.000 -0.034 0.000 1.003 75 A HN 0.150 nan 8.150 nan 0.000 0.497 76 D N -0.184 120.202 120.400 -0.023 0.000 2.117 76 D HA -0.007 4.626 4.640 -0.012 0.000 0.197 76 D C 0.185 176.471 176.300 -0.023 0.000 0.987 76 D CA 1.597 55.584 54.000 -0.022 0.000 0.829 76 D CB -0.016 40.771 40.800 -0.022 0.000 0.961 76 D HN 0.362 nan 8.370 nan 0.000 0.460 77 L N -0.147 121.062 121.223 -0.023 0.000 2.505 77 L HA 0.319 4.652 4.340 -0.012 0.000 0.259 77 L C -1.588 175.270 176.870 -0.019 0.000 0.952 77 L CA -0.701 54.127 54.840 -0.019 0.000 0.840 77 L CB 2.483 44.532 42.059 -0.018 0.000 1.358 77 L HN -0.343 nan 8.230 nan 0.000 0.409 78 V N 4.595 124.501 119.914 -0.012 0.000 2.459 78 V HA 0.699 4.812 4.120 -0.012 0.000 0.295 78 V C -0.678 175.449 176.094 0.054 0.000 1.029 78 V CA -0.647 61.644 62.300 -0.014 0.000 0.874 78 V CB 1.847 33.625 31.823 -0.075 0.000 0.985 78 V HN 0.523 nan 8.190 nan 0.000 0.438 79 V N 5.028 124.984 119.914 0.070 0.000 2.487 79 V HA 0.695 4.808 4.120 -0.012 0.000 0.298 79 V C -0.735 175.493 176.094 0.223 0.000 1.028 79 V CA -0.427 61.951 62.300 0.131 0.000 0.860 79 V CB 1.743 33.584 31.823 0.031 0.000 0.991 79 V HN 0.994 nan 8.190 nan 0.000 0.427 80 W N 3.565 124.815 121.300 -0.083 0.000 3.025 80 W HA 0.656 5.308 4.660 -0.014 0.000 0.343 80 W C -0.389 176.088 176.519 -0.070 0.000 1.246 80 W CA -0.953 56.332 57.345 -0.099 0.000 1.178 80 W CB 0.635 30.021 29.460 -0.123 0.000 1.463 80 W HN 0.231 nan 8.180 nan 0.000 0.578 81 V N 2.079 121.864 119.914 -0.216 0.000 2.273 81 V HA 0.386 4.499 4.120 -0.012 0.000 0.242 81 V C 1.163 176.788 176.094 -0.781 0.000 1.035 81 V CA 2.683 64.780 62.300 -0.339 0.000 1.013 81 V CB -0.963 30.808 31.823 -0.087 0.000 0.652 81 V HN 1.164 nan 8.190 nan 0.000 0.452 82 G N -1.452 106.664 108.800 -1.139 0.000 2.368 82 G HA2 0.124 4.077 3.960 -0.012 0.000 0.302 82 G HA3 0.124 4.077 3.960 -0.012 0.000 0.302 82 G C -2.706 171.745 174.900 -0.749 0.000 1.329 82 G CA 0.062 44.254 45.100 -1.514 0.000 0.935 82 G HN -0.026 nan 8.290 nan 0.000 0.590 83 P HA -0.006 nan 4.420 nan 0.000 0.222 83 P C 0.936 178.257 177.300 0.035 0.000 1.147 83 P CA 1.266 64.408 63.100 0.070 0.000 0.790 83 P CB 0.242 32.010 31.700 0.114 0.000 0.780 84 E N -2.074 118.110 120.200 -0.025 0.000 2.489 84 E HA 0.024 4.367 4.350 -0.012 0.000 0.193 84 E C 1.461 178.083 176.600 0.036 0.000 1.057 84 E CA 0.152 56.568 56.400 0.026 0.000 0.866 84 E CB -0.065 29.657 29.700 0.035 0.000 0.916 84 E HN 0.159 nan 8.360 nan 0.000 0.500 85 M N 0.345 119.938 119.600 -0.012 0.000 3.093 85 M HA 0.139 4.612 4.480 -0.012 0.000 0.193 85 M C -0.634 175.657 176.300 -0.014 0.000 1.571 85 M CA 0.908 56.204 55.300 -0.008 0.000 1.464 85 M CB 0.415 32.989 32.600 -0.043 0.000 0.940 85 M HN -0.333 nan 8.290 nan 0.000 0.561 86 E N 1.477 121.628 120.200 -0.081 0.000 1.814 86 E HA 0.428 4.771 4.350 -0.012 0.000 0.264 86 E C 0.863 177.293 176.600 -0.284 0.000 1.179 86 E CA 0.381 56.552 56.400 -0.382 0.000 0.972 86 E CB 0.026 29.302 29.700 -0.706 0.000 1.077 86 E HN 0.499 nan 8.360 nan 0.000 0.417 87 A N 3.101 125.881 122.820 -0.067 0.000 1.948 87 A HA -0.242 4.071 4.320 -0.012 0.000 0.220 87 A C 1.698 179.291 177.584 0.015 0.000 1.177 87 A CA 1.532 53.599 52.037 0.050 0.000 0.636 87 A CB -0.871 18.211 19.000 0.137 0.000 0.815 87 A HN 0.739 nan 8.150 nan 0.000 0.449 88 F N -2.471 117.535 119.950 0.093 0.000 2.494 88 F HA 0.006 4.528 4.527 -0.007 0.000 0.298 88 F C 1.755 177.535 175.800 -0.033 0.000 1.106 88 F CA 0.815 58.834 58.000 0.033 0.000 1.452 88 F CB -0.490 38.547 39.000 0.062 0.000 1.085 88 F HN 0.036 nan 8.300 nan 0.000 0.569 89 M N 0.369 119.750 119.600 -0.364 0.000 2.486 89 M HA 0.005 4.478 4.480 -0.012 0.000 0.264 89 M C 2.303 178.247 176.300 -0.595 0.000 1.125 89 M CA 0.785 55.787 55.300 -0.497 0.000 1.144 89 M CB -0.948 31.197 32.600 -0.758 0.000 1.353 89 M HN 0.430 nan 8.290 nan 0.000 0.466 90 Q N 1.151 120.729 119.800 -0.370 0.000 2.061 90 Q HA -0.196 4.136 4.340 -0.012 0.000 0.204 90 Q C 1.875 177.759 176.000 -0.194 0.000 0.984 90 Q CA 1.890 57.545 55.803 -0.246 0.000 0.846 90 Q CB 0.166 28.943 28.738 0.064 0.000 0.902 90 Q HN 0.411 nan 8.270 nan 0.000 0.421 91 K N 0.001 120.328 120.400 -0.122 0.000 2.001 91 K HA -0.097 4.216 4.320 -0.012 0.000 0.208 91 K C -0.698 175.835 176.600 -0.113 0.000 1.048 91 K CA 1.504 57.741 56.287 -0.083 0.000 0.932 91 K CB -0.884 31.590 32.500 -0.044 0.000 0.715 91 K HN 0.347 nan 8.250 nan 0.000 0.437 92 P HA -0.137 nan 4.420 nan 0.000 0.216 92 P C 1.590 178.779 177.300 -0.185 0.000 1.150 92 P CA 1.194 64.211 63.100 -0.138 0.000 0.837 92 P CB -0.042 31.580 31.700 -0.130 0.000 0.786 93 V N 1.351 121.081 119.914 -0.308 0.000 2.407 93 V HA -0.222 3.890 4.120 -0.012 0.000 0.248 93 V C 2.880 178.869 176.094 -0.175 0.000 1.055 93 V CA 2.482 64.571 62.300 -0.352 0.000 1.049 93 V CB -1.699 29.673 31.823 -0.752 0.000 0.662 93 V HN 0.304 nan 8.190 nan 0.000 0.455 94 S N 0.007 115.630 115.700 -0.129 0.000 2.442 94 S HA -0.223 4.240 4.470 -0.012 0.000 0.236 94 S C 1.778 176.353 174.600 -0.042 0.000 1.007 94 S CA 1.369 59.539 58.200 -0.050 0.000 0.965 94 S CB -0.446 62.736 63.200 -0.029 0.000 0.773 94 S HN 0.681 nan 8.310 nan 0.000 0.504 95 K N 0.382 120.746 120.400 -0.060 0.000 2.365 95 K HA 0.276 4.589 4.320 -0.012 0.000 0.197 95 K C 0.395 176.971 176.600 -0.041 0.000 1.042 95 K CA 0.140 56.400 56.287 -0.045 0.000 0.987 95 K CB -0.150 32.320 32.500 -0.049 0.000 0.779 95 K HN 0.407 nan 8.250 nan 0.000 0.484 96 L N 2.026 123.218 121.223 -0.051 0.000 2.439 96 L HA 0.232 4.565 4.340 -0.012 0.000 0.261 96 L C -2.144 174.712 176.870 -0.023 0.000 1.153 96 L CA -2.381 52.434 54.840 -0.042 0.000 0.808 96 L CB 0.025 42.049 42.059 -0.058 0.000 1.126 96 L HN -0.179 nan 8.230 nan 0.000 0.460 97 P HA 0.023 nan 4.420 nan 0.000 0.269 97 P C 0.667 177.967 177.300 0.000 0.000 1.209 97 P CA -0.064 63.031 63.100 -0.008 0.000 0.776 97 P CB 0.695 32.389 31.700 -0.010 0.000 0.876 98 G N 2.158 110.962 108.800 0.008 0.000 2.450 98 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.220 98 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.220 98 G C 1.401 176.309 174.900 0.014 0.000 1.130 98 G CA 0.813 45.924 45.100 0.018 0.000 0.760 98 G HN 0.587 nan 8.290 nan 0.000 0.557 99 A N -0.048 122.774 122.820 0.004 0.000 2.172 99 A HA 0.118 4.431 4.320 -0.012 0.000 0.216 99 A C 2.023 179.604 177.584 -0.004 0.000 1.154 99 A CA 1.230 53.266 52.037 -0.002 0.000 0.701 99 A CB -0.084 18.912 19.000 -0.007 0.000 0.789 99 A HN 0.371 nan 8.150 nan 0.000 0.465 100 K N -0.286 120.113 120.400 -0.003 0.000 2.414 100 K HA 0.110 4.423 4.320 -0.012 0.000 0.204 100 K C -0.105 176.496 176.600 0.001 0.000 1.026 100 K CA -0.006 56.276 56.287 -0.008 0.000 1.108 100 K CB 0.321 32.811 32.500 -0.017 0.000 0.855 100 K HN 0.830 nan 8.250 nan 0.000 0.517 101 Q N -0.609 119.205 119.800 0.023 0.000 2.379 101 Q HA 0.449 4.782 4.340 -0.012 0.000 0.278 101 Q C -1.258 174.794 176.000 0.086 0.000 1.068 101 Q CA -0.938 54.902 55.803 0.062 0.000 0.816 101 Q CB 2.164 30.951 28.738 0.081 0.000 1.387 101 Q HN -0.191 nan 8.270 nan 0.000 0.413 102 V N 1.933 121.920 119.914 0.122 0.000 2.407 102 V HA 0.382 4.495 4.120 -0.012 0.000 0.291 102 V C -0.633 175.535 176.094 0.123 0.000 1.018 102 V CA -0.444 61.907 62.300 0.085 0.000 0.842 102 V CB 1.790 33.631 31.823 0.031 0.000 0.996 102 V HN 0.915 nan 8.190 nan 0.000 0.426 103 T N 6.433 121.000 114.554 0.022 0.000 2.832 103 T HA 0.418 4.761 4.350 -0.012 0.000 0.313 103 T C 1.445 175.988 174.700 -0.262 0.000 1.035 103 T CA -0.196 61.751 62.100 -0.255 0.000 0.950 103 T CB 0.682 69.435 68.868 -0.192 0.000 0.984 103 T HN 0.412 nan 8.240 nan 0.000 0.486 104 I N 1.884 122.285 120.570 -0.281 0.000 2.163 104 I HA -0.217 3.946 4.170 -0.012 0.000 0.243 104 I C 2.702 178.702 176.117 -0.195 0.000 1.085 104 I CA 1.311 62.500 61.300 -0.186 0.000 1.347 104 I CB -0.302 37.614 38.000 -0.141 0.000 1.044 104 I HN 0.649 nan 8.210 nan 0.000 0.408 105 A N -0.317 122.349 122.820 -0.258 0.000 2.121 105 A HA -0.162 4.151 4.320 -0.012 0.000 0.218 105 A C 2.082 179.552 177.584 -0.191 0.000 1.154 105 A CA 1.201 53.106 52.037 -0.220 0.000 0.679 105 A CB -0.374 18.483 19.000 -0.238 0.000 0.795 105 A HN 0.540 nan 8.150 nan 0.000 0.458 106 Q N -0.744 118.945 119.800 -0.185 0.000 2.282 106 Q HA 0.330 4.662 4.340 -0.012 0.000 0.206 106 Q C -0.464 175.477 176.000 -0.098 0.000 0.878 106 Q CA -0.360 55.364 55.803 -0.131 0.000 0.944 106 Q CB 0.300 28.968 28.738 -0.116 0.000 1.100 106 Q HN 0.559 nan 8.270 nan 0.000 0.509 107 L N 1.739 122.901 121.223 -0.102 0.000 2.453 107 L HA -0.016 4.317 4.340 -0.012 0.000 0.272 107 L C 1.438 178.266 176.870 -0.069 0.000 1.182 107 L CA -0.298 54.498 54.840 -0.073 0.000 0.858 107 L CB 0.569 42.586 42.059 -0.069 0.000 1.120 107 L HN 0.127 nan 8.230 nan 0.000 0.474 108 E N 1.280 121.450 120.200 -0.050 0.000 2.110 108 E HA -0.182 4.161 4.350 -0.012 0.000 0.193 108 E C 1.133 177.706 176.600 -0.046 0.000 0.988 108 E CA 1.187 57.560 56.400 -0.046 0.000 0.804 108 E CB 0.059 29.741 29.700 -0.030 0.000 0.745 108 E HN 0.619 nan 8.360 nan 0.000 0.458 109 D N -0.157 120.219 120.400 -0.040 0.000 2.348 109 D HA -0.052 4.581 4.640 -0.012 0.000 0.216 109 D C 1.802 178.073 176.300 -0.048 0.000 0.970 109 D CA 0.249 54.228 54.000 -0.036 0.000 0.889 109 D CB 0.308 41.094 40.800 -0.023 0.000 0.912 109 D HN 0.018 nan 8.370 nan 0.000 0.524 110 V N 0.516 120.389 119.914 -0.068 0.000 2.685 110 V HA -0.082 4.031 4.120 -0.012 0.000 0.244 110 V C 2.202 178.227 176.094 -0.115 0.000 1.054 110 V CA 0.752 62.999 62.300 -0.089 0.000 1.076 110 V CB -0.075 31.683 31.823 -0.107 0.000 0.725 110 V HN 0.083 nan 8.190 nan 0.000 0.467 111 K N 0.678 121.000 120.400 -0.130 0.000 2.059 111 K HA -0.191 4.122 4.320 -0.012 0.000 0.212 111 K C -0.285 176.209 176.600 -0.178 0.000 1.050 111 K CA 2.075 58.251 56.287 -0.185 0.000 0.927 111 K CB -1.375 31.032 32.500 -0.156 0.000 0.714 111 K HN 0.454 nan 8.250 nan 0.000 0.447 112 P HA -0.077 nan 4.420 nan 0.000 0.230 112 P C 0.798 178.073 177.300 -0.042 0.000 1.158 112 P CA 1.008 64.067 63.100 -0.067 0.000 0.769 112 P CB 0.051 31.727 31.700 -0.039 0.000 0.807 113 L N -1.950 119.249 121.223 -0.039 0.000 2.567 113 L HA 0.125 4.458 4.340 -0.012 0.000 0.225 113 L C 0.872 177.803 176.870 0.103 0.000 1.119 113 L CA -0.205 54.650 54.840 0.026 0.000 0.871 113 L CB -0.477 41.595 42.059 0.021 0.000 1.036 113 L HN -0.081 nan 8.230 nan 0.000 0.459 114 L N 2.517 123.735 121.223 -0.009 0.000 2.513 114 L HA 0.093 4.426 4.340 -0.012 0.000 0.272 114 L C 0.328 177.314 176.870 0.193 0.000 1.187 114 L CA 0.383 55.250 54.840 0.046 0.000 0.895 114 L CB 0.408 42.212 42.059 -0.426 0.000 1.147 114 L HN 0.235 nan 8.230 nan 0.000 0.483 115 M N 2.342 122.098 119.600 0.261 0.000 2.363 115 M HA 0.523 4.996 4.480 -0.012 0.000 0.343 115 M C -0.772 175.647 176.300 0.199 0.000 1.165 115 M CA -0.792 54.575 55.300 0.112 0.000 1.046 115 M CB 1.806 34.279 32.600 -0.211 0.000 1.648 115 M HN 0.379 nan 8.290 nan 0.000 0.452 139 D N 0.518 120.661 120.400 -0.428 0.000 2.256 139 D HA 0.702 5.335 4.640 -0.012 0.000 0.246 139 D C -0.393 175.585 176.300 -0.536 0.000 1.042 139 D CA -0.089 53.702 54.000 -0.348 0.000 0.841 139 D CB 1.577 42.298 40.800 -0.132 0.000 1.223 139 D HN 0.095 nan 8.370 nan 0.000 0.470 140 F N 0.929 120.897 119.950 0.031 0.000 2.507 140 F HA 0.321 4.840 4.527 -0.013 0.000 0.327 140 F C 1.109 176.952 175.800 0.073 0.000 1.068 140 F CA -1.084 56.944 58.000 0.046 0.000 0.965 140 F CB 0.886 39.920 39.000 0.057 0.000 1.192 140 F HN 0.093 nan 8.300 nan 0.000 0.476 141 N N 2.149 121.019 118.700 0.284 0.000 2.497 141 N HA 0.095 4.828 4.740 -0.012 0.000 0.271 141 N C 0.021 175.738 175.510 0.344 0.000 1.142 141 N CA 0.108 53.322 53.050 0.273 0.000 0.965 141 N CB 0.837 39.438 38.487 0.189 0.000 1.077 141 N HN 0.570 nan 8.380 nan 0.000 0.462 142 M N 2.626 122.347 119.600 0.202 0.000 2.404 142 M HA 0.050 4.523 4.480 -0.012 0.000 0.271 142 M C -0.342 175.843 176.300 -0.193 0.000 1.128 142 M CA -0.098 55.215 55.300 0.021 0.000 0.982 142 M CB -0.873 31.721 32.600 -0.011 0.000 1.445 142 M HN 0.405 nan 8.290 nan 0.000 0.495 143 H N 0.694 119.657 119.070 -0.178 0.000 2.966 143 H HA 0.217 4.764 4.556 -0.014 0.000 0.217 143 H C 1.341 176.148 175.328 -0.868 0.000 1.906 143 H CA 0.074 55.635 56.048 -0.812 0.000 1.351 143 H CB -0.387 28.963 29.762 -0.688 0.000 1.722 143 H HN 0.235 nan 8.280 nan 0.000 0.562 144 L N -0.336 120.564 121.223 -0.537 0.000 2.313 144 L HA -0.081 4.252 4.340 -0.012 0.000 0.214 144 L C 1.564 178.309 176.870 -0.208 0.000 1.119 144 L CA 0.518 55.067 54.840 -0.485 0.000 0.809 144 L CB -0.302 41.590 42.059 -0.279 0.000 0.933 144 L HN 0.710 nan 8.230 nan 0.000 0.449 145 W N -0.644 120.686 121.300 0.050 0.000 2.825 145 W HA 0.032 4.687 4.660 -0.008 0.000 0.243 145 W C 1.325 178.118 176.519 0.458 0.000 1.293 145 W CA 0.065 57.540 57.345 0.216 0.000 1.403 145 W CB -0.676 28.904 29.460 0.199 0.000 1.134 145 W HN -0.046 nan 8.180 nan 0.000 0.666 146 L N 1.408 122.644 121.223 0.021 0.000 2.628 146 L HA 0.184 4.517 4.340 -0.012 0.000 0.229 146 L C 1.066 178.156 176.870 0.366 0.000 1.137 146 L CA -0.060 54.944 54.840 0.274 0.000 0.909 146 L CB -0.121 42.001 42.059 0.105 0.000 1.137 146 L HN -0.046 nan 8.230 nan 0.000 0.470 147 S N 0.243 116.069 115.700 0.209 0.000 2.404 147 S HA 0.282 4.745 4.470 -0.012 0.000 0.309 147 S C -1.583 173.173 174.600 0.259 0.000 1.076 147 S CA -1.522 56.786 58.200 0.179 0.000 1.095 147 S CB 1.051 64.199 63.200 -0.087 0.000 0.972 147 S HN -0.073 nan 8.310 nan 0.000 0.484 148 P HA -0.125 nan 4.420 nan 0.000 0.216 148 P C 1.301 178.718 177.300 0.194 0.000 1.150 148 P CA 1.000 64.295 63.100 0.325 0.000 0.843 148 P CB 0.205 32.059 31.700 0.256 0.000 0.787 149 E N -0.597 119.667 120.200 0.107 0.000 2.072 149 E HA -0.111 4.232 4.350 -0.012 0.000 0.191 149 E C 2.111 178.744 176.600 0.055 0.000 0.985 149 E CA 1.020 57.460 56.400 0.067 0.000 0.801 149 E CB -0.678 29.041 29.700 0.032 0.000 0.750 149 E HN 0.343 nan 8.360 nan 0.000 0.452 150 I N 1.106 121.694 120.570 0.029 0.000 2.315 150 I HA -0.217 3.946 4.170 -0.012 0.000 0.248 150 I C 2.506 178.634 176.117 0.019 0.000 1.117 150 I CA 0.850 62.140 61.300 -0.017 0.000 1.404 150 I CB -0.357 37.571 38.000 -0.120 0.000 1.071 150 I HN -0.022 nan 8.210 nan 0.000 0.419 151 A N 1.106 123.977 122.820 0.085 0.000 1.940 151 A HA -0.218 4.095 4.320 -0.012 0.000 0.219 151 A C 2.411 180.065 177.584 0.117 0.000 1.176 151 A CA 1.539 53.609 52.037 0.055 0.000 0.631 151 A CB -0.547 18.473 19.000 0.033 0.000 0.814 151 A HN 0.326 nan 8.150 nan 0.000 0.446 152 R N -0.638 119.979 120.500 0.195 0.000 2.073 152 R HA -0.083 4.250 4.340 -0.012 0.000 0.234 152 R C 2.523 178.873 176.300 0.083 0.000 1.134 152 R CA 1.248 57.476 56.100 0.214 0.000 0.952 152 R CB -0.513 29.882 30.300 0.160 0.000 0.850 152 R HN 0.508 nan 8.270 nan 0.000 0.433 153 A N 0.452 123.295 122.820 0.039 0.000 1.940 153 A HA -0.167 4.146 4.320 -0.012 0.000 0.219 153 A C 2.161 179.733 177.584 -0.021 0.000 1.176 153 A CA 1.995 54.034 52.037 0.003 0.000 0.631 153 A CB -0.781 18.211 19.000 -0.014 0.000 0.814 153 A HN 0.296 nan 8.150 nan 0.000 0.446 154 T N 0.171 114.702 114.554 -0.039 0.000 2.737 154 T HA 0.017 4.360 4.350 -0.012 0.000 0.265 154 T C 2.253 176.890 174.700 -0.105 0.000 1.038 154 T CA 1.507 63.564 62.100 -0.072 0.000 1.144 154 T CB -0.451 68.364 68.868 -0.088 0.000 0.866 154 T HN 0.603 nan 8.240 nan 0.000 0.434 155 A N 0.992 123.716 122.820 -0.161 0.000 1.908 155 A HA -0.063 4.250 4.320 -0.012 0.000 0.218 155 A C 2.582 180.118 177.584 -0.081 0.000 1.181 155 A CA 1.376 53.265 52.037 -0.247 0.000 0.627 155 A CB -1.059 17.663 19.000 -0.462 0.000 0.818 155 A HN 0.349 nan 8.150 nan 0.000 0.445 156 V N -0.206 119.693 119.914 -0.024 0.000 2.295 156 V HA -0.254 3.859 4.120 -0.012 0.000 0.246 156 V C 3.073 179.202 176.094 0.058 0.000 1.049 156 V CA 1.971 64.285 62.300 0.024 0.000 1.024 156 V CB -1.233 30.599 31.823 0.015 0.000 0.648 156 V HN 0.631 nan 8.190 nan 0.000 0.447 157 A N -0.069 122.759 122.820 0.014 0.000 1.883 157 A HA -0.206 4.107 4.320 -0.012 0.000 0.217 157 A C 2.181 179.768 177.584 0.006 0.000 1.186 157 A CA 2.114 54.155 52.037 0.007 0.000 0.624 157 A CB -0.584 18.407 19.000 -0.015 0.000 0.822 157 A HN 0.506 nan 8.150 nan 0.000 0.444 158 I N -1.358 119.206 120.570 -0.011 0.000 2.179 158 I HA -0.298 3.865 4.170 -0.012 0.000 0.242 158 I C 2.529 178.645 176.117 -0.000 0.000 1.088 158 I CA 1.952 63.239 61.300 -0.022 0.000 1.357 158 I CB -0.576 37.387 38.000 -0.061 0.000 1.051 158 I HN 0.629 nan 8.210 nan 0.000 0.409 159 H N 0.897 119.930 119.070 -0.060 0.000 2.319 159 H HA -0.161 4.387 4.556 -0.012 0.000 0.297 159 H C 2.185 177.498 175.328 -0.024 0.000 1.097 159 H CA 2.123 58.147 56.048 -0.040 0.000 1.285 159 H CB -0.517 29.226 29.762 -0.032 0.000 1.368 159 H HN 0.264 nan 8.280 nan 0.000 0.495 160 G N 0.618 109.417 108.800 -0.001 0.000 2.418 160 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.217 160 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.217 160 G C 1.594 176.445 174.900 -0.081 0.000 1.158 160 G CA 0.652 45.724 45.100 -0.046 0.000 0.771 160 G HN 0.294 nan 8.290 nan 0.000 0.545 161 K N 0.161 120.529 120.400 -0.054 0.000 2.097 161 K HA 0.100 4.413 4.320 -0.012 0.000 0.205 161 K C 2.471 179.028 176.600 -0.071 0.000 1.050 161 K CA 0.534 56.792 56.287 -0.048 0.000 0.938 161 K CB -0.399 32.085 32.500 -0.027 0.000 0.718 161 K HN 0.335 nan 8.250 nan 0.000 0.442 162 L N 0.596 121.761 121.223 -0.098 0.000 2.240 162 L HA -0.078 4.254 4.340 -0.012 0.000 0.211 162 L C 2.294 179.086 176.870 -0.131 0.000 1.106 162 L CA 0.305 55.085 54.840 -0.100 0.000 0.793 162 L CB -0.194 41.811 42.059 -0.090 0.000 0.927 162 L HN -0.127 nan 8.230 nan 0.000 0.446 163 V N -0.459 119.329 119.914 -0.210 0.000 2.548 163 V HA -0.164 3.949 4.120 -0.012 0.000 0.249 163 V C 2.412 178.440 176.094 -0.110 0.000 1.055 163 V CA 1.317 63.498 62.300 -0.198 0.000 1.065 163 V CB -0.278 31.355 31.823 -0.317 0.000 0.681 163 V HN 0.395 nan 8.190 nan 0.000 0.462 164 E N 0.068 120.214 120.200 -0.090 0.000 2.107 164 E HA -0.070 4.273 4.350 -0.012 0.000 0.191 164 E C 2.164 178.737 176.600 -0.044 0.000 0.982 164 E CA 0.947 57.315 56.400 -0.055 0.000 0.809 164 E CB -0.122 29.552 29.700 -0.042 0.000 0.756 164 E HN 0.499 nan 8.360 nan 0.000 0.459 165 L N -0.644 120.551 121.223 -0.048 0.000 2.179 165 L HA 0.044 4.377 4.340 -0.012 0.000 0.208 165 L C 1.317 178.166 176.870 -0.035 0.000 1.096 165 L CA 0.735 55.553 54.840 -0.037 0.000 0.779 165 L CB 0.024 42.061 42.059 -0.035 0.000 0.922 165 L HN -0.022 nan 8.230 nan 0.000 0.443 166 M N -0.068 119.506 119.600 -0.045 0.000 2.353 166 M HA 0.216 4.689 4.480 -0.012 0.000 0.218 166 M C -1.883 174.392 176.300 -0.042 0.000 1.044 166 M CA -1.179 54.099 55.300 -0.038 0.000 0.615 166 M CB 1.584 34.163 32.600 -0.035 0.000 1.531 166 M HN -0.240 nan 8.290 nan 0.000 0.378 167 P HA -0.231 nan 4.420 nan 0.000 0.221 167 P C 1.172 178.459 177.300 -0.022 0.000 1.145 167 P CA 1.372 64.452 63.100 -0.033 0.000 0.795 167 P CB -0.055 31.631 31.700 -0.024 0.000 0.775 168 Q N -0.103 119.686 119.800 -0.018 0.000 2.364 168 Q HA -0.040 4.293 4.340 -0.012 0.000 0.209 168 Q C 1.177 177.172 176.000 -0.008 0.000 0.977 168 Q CA 1.397 57.193 55.803 -0.010 0.000 0.885 168 Q CB -1.045 27.688 28.738 -0.009 0.000 0.941 168 Q HN 0.163 nan 8.270 nan 0.000 0.464 169 S N 0.497 116.188 115.700 -0.015 0.000 2.557 169 S HA 0.181 4.644 4.470 -0.012 0.000 0.223 169 S C 1.327 175.923 174.600 -0.007 0.000 0.969 169 S CA -0.301 57.894 58.200 -0.010 0.000 0.927 169 S CB 0.243 63.434 63.200 -0.015 0.000 0.806 169 S HN 0.365 nan 8.310 nan 0.000 0.489 170 R N 2.131 122.624 120.500 -0.011 0.000 2.096 170 R HA -0.184 4.149 4.340 -0.012 0.000 0.240 170 R C 2.251 178.577 176.300 0.043 0.000 1.139 170 R CA 1.758 57.857 56.100 -0.002 0.000 0.952 170 R CB -0.452 29.847 30.300 -0.001 0.000 0.854 170 R HN 0.420 nan 8.270 nan 0.000 0.436 171 A N 0.891 123.733 122.820 0.036 0.000 1.877 171 A HA -0.222 4.091 4.320 -0.012 0.000 0.216 171 A C 2.072 179.689 177.584 0.055 0.000 1.186 171 A CA 1.860 53.924 52.037 0.045 0.000 0.620 171 A CB -0.448 18.570 19.000 0.031 0.000 0.822 171 A HN 0.297 nan 8.150 nan 0.000 0.443 172 K N -0.065 120.362 120.400 0.045 0.000 2.057 172 K HA 0.025 4.338 4.320 -0.012 0.000 0.206 172 K C 1.767 178.409 176.600 0.071 0.000 1.050 172 K CA 1.316 57.632 56.287 0.048 0.000 0.935 172 K CB -0.536 31.984 32.500 0.033 0.000 0.715 172 K HN 0.451 nan 8.250 nan 0.000 0.439 173 L N 0.605 121.877 121.223 0.081 0.000 2.046 173 L HA -0.213 4.120 4.340 -0.012 0.000 0.208 173 L C 1.901 178.931 176.870 0.266 0.000 1.077 173 L CA 1.468 56.394 54.840 0.143 0.000 0.747 173 L CB -0.552 41.533 42.059 0.044 0.000 0.896 173 L HN 0.225 nan 8.230 nan 0.000 0.432 174 D N 0.186 120.741 120.400 0.258 0.000 2.104 174 D HA -0.187 4.446 4.640 -0.012 0.000 0.194 174 D C 2.221 178.563 176.300 0.070 0.000 0.994 174 D CA 1.638 55.744 54.000 0.176 0.000 0.830 174 D CB -0.099 40.781 40.800 0.134 0.000 0.959 174 D HN 0.331 nan 8.370 nan 0.000 0.452 175 A N 0.766 123.631 122.820 0.075 0.000 1.930 175 A HA -0.173 4.140 4.320 -0.012 0.000 0.217 175 A C 1.994 179.620 177.584 0.069 0.000 1.175 175 A CA 1.285 53.357 52.037 0.058 0.000 0.627 175 A CB -0.426 18.605 19.000 0.052 0.000 0.815 175 A HN 0.106 nan 8.150 nan 0.000 0.443 176 N N -0.136 118.615 118.700 0.084 0.000 2.120 176 N HA -0.140 4.593 4.740 -0.012 0.000 0.188 176 N C 1.560 177.142 175.510 0.119 0.000 1.024 176 N CA 1.426 54.535 53.050 0.099 0.000 0.852 176 N CB -0.570 37.971 38.487 0.090 0.000 1.003 176 N HN 0.406 nan 8.380 nan 0.000 0.424 177 L N 1.691 122.961 121.223 0.078 0.000 2.046 177 L HA -0.118 4.215 4.340 -0.012 0.000 0.208 177 L C 2.158 179.087 176.870 0.098 0.000 1.077 177 L CA 1.778 56.646 54.840 0.047 0.000 0.747 177 L CB -0.526 41.425 42.059 -0.179 0.000 0.896 177 L HN 0.095 nan 8.230 nan 0.000 0.432 178 K N -0.966 119.464 120.400 0.050 0.000 2.097 178 K HA -0.183 4.130 4.320 -0.012 0.000 0.205 178 K C 1.644 178.287 176.600 0.072 0.000 1.050 178 K CA 1.730 58.046 56.287 0.048 0.000 0.938 178 K CB -0.107 32.409 32.500 0.026 0.000 0.718 178 K HN 0.343 nan 8.250 nan 0.000 0.442 179 D N 0.111 120.568 120.400 0.095 0.000 2.117 179 D HA -0.147 4.486 4.640 -0.012 0.000 0.198 179 D C 1.567 177.945 176.300 0.129 0.000 0.982 179 D CA 0.828 54.885 54.000 0.096 0.000 0.828 179 D CB -0.299 40.561 40.800 0.099 0.000 0.967 179 D HN 0.230 nan 8.370 nan 0.000 0.464 180 F N 1.764 121.741 119.950 0.044 0.000 2.091 180 F HA -0.270 4.249 4.527 -0.014 0.000 0.299 180 F C 2.338 178.180 175.800 0.070 0.000 1.103 180 F CA 1.757 59.795 58.000 0.064 0.000 1.228 180 F CB 0.079 39.109 39.000 0.051 0.000 0.984 180 F HN -0.168 nan 8.300 nan 0.000 0.477 181 E N 0.878 121.086 120.200 0.013 0.000 2.058 181 E HA -0.212 4.131 4.350 -0.012 0.000 0.194 181 E C 2.109 178.652 176.600 -0.095 0.000 0.997 181 E CA 1.699 58.053 56.400 -0.076 0.000 0.801 181 E CB -0.681 29.037 29.700 0.029 0.000 0.746 181 E HN 0.432 nan 8.360 nan 0.000 0.450 182 A N 0.380 123.178 122.820 -0.038 0.000 1.877 182 A HA -0.256 4.057 4.320 -0.012 0.000 0.216 182 A C 2.212 179.768 177.584 -0.046 0.000 1.186 182 A CA 1.873 53.894 52.037 -0.027 0.000 0.620 182 A CB -0.684 18.317 19.000 0.001 0.000 0.822 182 A HN 0.411 nan 8.150 nan 0.000 0.443 183 Q N -1.225 118.540 119.800 -0.059 0.000 2.050 183 Q HA -0.173 4.160 4.340 -0.012 0.000 0.202 183 Q C 2.121 178.064 176.000 -0.094 0.000 0.980 183 Q CA 1.519 57.288 55.803 -0.057 0.000 0.840 183 Q CB -0.344 28.374 28.738 -0.033 0.000 0.898 183 Q HN 0.563 nan 8.270 nan 0.000 0.424 184 L N 0.633 121.730 121.223 -0.209 0.000 2.056 184 L HA -0.070 4.263 4.340 -0.012 0.000 0.207 184 L C 2.158 178.990 176.870 -0.063 0.000 1.078 184 L CA 1.951 56.684 54.840 -0.177 0.000 0.749 184 L CB -0.846 40.977 42.059 -0.394 0.000 0.901 184 L HN 0.123 nan 8.230 nan 0.000 0.433 185 A N -1.540 121.241 122.820 -0.066 0.000 1.908 185 A HA -0.251 4.062 4.320 -0.012 0.000 0.218 185 A C 2.539 180.120 177.584 -0.006 0.000 1.181 185 A CA 2.048 54.073 52.037 -0.020 0.000 0.627 185 A CB -1.194 17.793 19.000 -0.021 0.000 0.818 185 A HN 0.524 nan 8.150 nan 0.000 0.445 186 S N -1.097 114.592 115.700 -0.018 0.000 2.368 186 S HA -0.147 4.316 4.470 -0.012 0.000 0.225 186 S C 2.076 176.667 174.600 -0.015 0.000 1.030 186 S CA 2.220 60.412 58.200 -0.014 0.000 0.999 186 S CB -0.596 62.594 63.200 -0.016 0.000 0.844 186 S HN 0.636 nan 8.310 nan 0.000 0.459 187 T N 1.896 116.439 114.554 -0.018 0.000 2.746 187 T HA -0.058 4.285 4.350 -0.012 0.000 0.267 187 T C 1.661 176.349 174.700 -0.020 0.000 1.039 187 T CA 1.496 63.579 62.100 -0.029 0.000 1.142 187 T CB -0.385 68.467 68.868 -0.027 0.000 0.866 187 T HN 0.546 nan 8.240 nan 0.000 0.444 188 E N 0.529 120.762 120.200 0.056 0.000 2.085 188 E HA -0.126 4.217 4.350 -0.012 0.000 0.194 188 E C 2.451 179.123 176.600 0.120 0.000 0.994 188 E CA 1.479 57.985 56.400 0.176 0.000 0.801 188 E CB -0.221 29.590 29.700 0.185 0.000 0.743 188 E HN 0.409 nan 8.360 nan 0.000 0.453 189 T N 1.108 115.691 114.554 0.048 0.000 2.674 189 T HA -0.212 4.131 4.350 -0.012 0.000 0.265 189 T C 1.888 176.578 174.700 -0.016 0.000 1.039 189 T CA 1.445 63.558 62.100 0.022 0.000 1.150 189 T CB -0.265 68.608 68.868 0.007 0.000 0.864 189 T HN 0.190 nan 8.240 nan 0.000 0.427 190 Q N 0.204 119.979 119.800 -0.041 0.000 2.030 190 Q HA -0.087 4.246 4.340 -0.012 0.000 0.204 190 Q C 2.597 178.523 176.000 -0.124 0.000 0.986 190 Q CA 1.349 57.112 55.803 -0.067 0.000 0.843 190 Q CB -0.511 28.190 28.738 -0.062 0.000 0.904 190 Q HN 0.302 nan 8.270 nan 0.000 0.420 191 V N 0.576 120.362 119.914 -0.213 0.000 2.343 191 V HA -0.240 3.873 4.120 -0.012 0.000 0.247 191 V C 2.220 178.058 176.094 -0.425 0.000 1.051 191 V CA 1.966 64.015 62.300 -0.420 0.000 1.036 191 V CB -1.310 30.038 31.823 -0.792 0.000 0.654 191 V HN 0.590 nan 8.190 nan 0.000 0.451 192 G N 0.394 109.052 108.800 -0.237 0.000 2.491 192 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.218 192 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.218 192 G C 1.427 176.307 174.900 -0.034 0.000 1.180 192 G CA 1.144 46.250 45.100 0.009 0.000 0.774 192 G HN 0.530 nan 8.290 nan 0.000 0.562 193 N N 0.391 119.064 118.700 -0.045 0.000 2.244 193 N HA -0.068 4.665 4.740 -0.012 0.000 0.183 193 N C 2.056 177.538 175.510 -0.047 0.000 1.016 193 N CA 1.164 54.192 53.050 -0.036 0.000 0.866 193 N CB -0.280 38.190 38.487 -0.028 0.000 0.980 193 N HN 0.633 nan 8.380 nan 0.000 0.430 194 E N 0.668 120.823 120.200 -0.075 0.000 2.106 194 E HA -0.045 4.298 4.350 -0.012 0.000 0.192 194 E C 1.667 178.229 176.600 -0.063 0.000 0.984 194 E CA 0.638 56.998 56.400 -0.067 0.000 0.806 194 E CB 0.096 29.745 29.700 -0.084 0.000 0.750 194 E HN 0.275 nan 8.360 nan 0.000 0.458 195 L N -0.089 121.077 121.223 -0.097 0.000 2.375 195 L HA 0.150 4.483 4.340 -0.012 0.000 0.215 195 L C 2.517 179.364 176.870 -0.039 0.000 1.108 195 L CA 0.376 55.166 54.840 -0.083 0.000 0.830 195 L CB -0.222 41.743 42.059 -0.156 0.000 0.959 195 L HN 0.160 nan 8.230 nan 0.000 0.457 196 A N 1.545 124.349 122.820 -0.026 0.000 1.903 196 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 196 A C -0.158 177.424 177.584 -0.003 0.000 1.191 196 A CA 1.881 53.913 52.037 -0.009 0.000 0.638 196 A CB -1.869 17.127 19.000 -0.006 0.000 0.823 196 A HN 0.296 nan 8.150 nan 0.000 0.451 197 P HA 0.004 nan 4.420 nan 0.000 0.234 197 P C 0.772 178.082 177.300 0.017 0.000 1.167 197 P CA 0.635 63.739 63.100 0.006 0.000 0.763 197 P CB -0.056 31.646 31.700 0.005 0.000 0.835 198 L N -1.799 119.435 121.223 0.019 0.000 2.607 198 L HA 0.169 4.502 4.340 -0.012 0.000 0.228 198 L C 1.059 177.963 176.870 0.056 0.000 1.123 198 L CA -0.367 54.499 54.840 0.042 0.000 0.890 198 L CB -0.421 41.663 42.059 0.042 0.000 1.103 198 L HN -0.149 nan 8.230 nan 0.000 0.468 199 K N 1.316 121.736 120.400 0.032 0.000 2.511 199 K HA 0.172 4.485 4.320 -0.012 0.000 0.280 199 K C 1.163 177.784 176.600 0.034 0.000 1.008 199 K CA 1.261 57.566 56.287 0.029 0.000 1.050 199 K CB 0.264 32.770 32.500 0.009 0.000 0.889 199 K HN 0.228 nan 8.250 nan 0.000 0.484 200 G N 3.161 111.982 108.800 0.035 0.000 2.195 200 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.246 200 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.246 200 G C -0.538 174.390 174.900 0.048 0.000 0.984 200 G CA 0.292 45.408 45.100 0.027 0.000 0.633 200 G HN 0.567 nan 8.290 nan 0.000 0.525 201 K N 1.294 121.749 120.400 0.091 0.000 2.262 201 K HA 0.516 4.829 4.320 -0.012 0.000 0.282 201 K C 0.846 177.565 176.600 0.199 0.000 1.066 201 K CA 0.062 56.428 56.287 0.132 0.000 0.901 201 K CB 1.496 34.083 32.500 0.146 0.000 1.089 201 K HN 0.272 nan 8.250 nan 0.000 0.476 202 G N 2.508 111.385 108.800 0.128 0.000 2.476 202 G HA2 0.410 4.363 3.960 -0.012 0.000 0.269 202 G HA3 0.410 4.363 3.960 -0.012 0.000 0.269 202 G C -0.888 174.139 174.900 0.211 0.000 1.195 202 G CA -0.202 44.931 45.100 0.054 0.000 0.843 202 G HN 0.670 nan 8.290 nan 0.000 0.545 203 Y N -1.540 118.789 120.300 0.050 0.000 2.662 203 Y HA 0.660 5.204 4.550 -0.010 0.000 0.334 203 Y C -1.844 174.092 175.900 0.061 0.000 1.185 203 Y CA -2.129 56.068 58.100 0.161 0.000 1.074 203 Y CB 0.880 39.545 38.460 0.343 0.000 1.330 203 Y HN 0.418 nan 8.280 nan 0.000 0.458 204 F N 2.142 122.334 119.950 0.404 0.000 2.492 204 F HA 0.721 5.240 4.527 -0.013 0.000 0.327 204 F C 0.234 176.444 175.800 0.684 0.000 1.079 204 F CA -0.981 57.256 58.000 0.395 0.000 0.967 204 F CB 2.189 41.336 39.000 0.245 0.000 1.169 204 F HN 0.599 nan 8.300 nan 0.000 0.472 205 V N 0.390 120.775 119.914 0.786 0.000 2.994 205 V HA 0.426 4.539 4.120 -0.012 0.000 0.318 205 V C 0.303 176.865 176.094 0.781 0.000 1.085 205 V CA -0.599 62.114 62.300 0.688 0.000 0.998 205 V CB 1.611 33.699 31.823 0.442 0.000 1.063 205 V HN 0.892 nan 8.190 nan 0.000 0.447 206 F N 1.505 121.728 119.950 0.455 0.000 2.098 206 F HA 0.100 4.622 4.527 -0.009 0.000 0.294 206 F C 1.270 177.326 175.800 0.426 0.000 1.107 206 F CA 1.733 59.923 58.000 0.316 0.000 1.234 206 F CB 0.120 39.188 39.000 0.112 0.000 1.002 206 F HN 0.912 nan 8.300 nan 0.000 0.472 207 H N -0.900 118.251 119.070 0.135 0.000 2.834 207 H HA 0.231 4.779 4.556 -0.014 0.000 0.369 207 H C -1.337 173.977 175.328 -0.024 0.000 1.174 207 H CA -0.914 55.083 56.048 -0.085 0.000 1.165 207 H CB 1.056 30.678 29.762 -0.234 0.000 1.820 207 H HN -0.061 nan 8.280 nan 0.000 0.558 208 D N 1.408 121.578 120.400 -0.384 0.000 2.551 208 D HA 0.336 4.969 4.640 -0.012 0.000 0.223 208 D C 0.270 176.130 176.300 -0.733 0.000 1.144 208 D CA 0.181 53.858 54.000 -0.539 0.000 1.025 208 D CB -0.389 39.918 40.800 -0.822 0.000 1.085 208 D HN 0.615 nan 8.370 nan 0.000 0.506 209 A N 2.460 124.686 122.820 -0.991 0.000 2.456 209 A HA 0.102 4.415 4.320 -0.012 0.000 0.237 209 A C 0.460 177.450 177.584 -0.989 0.000 1.217 209 A CA -0.134 50.956 52.037 -1.578 0.000 0.962 209 A CB 0.050 17.962 19.000 -1.813 0.000 1.079 209 A HN 0.428 nan 8.150 nan 0.000 0.536 210 Y N -0.905 119.286 120.300 -0.181 0.000 2.481 210 Y HA 0.266 4.807 4.550 -0.016 0.000 0.247 210 Y C 2.271 178.245 175.900 0.124 0.000 1.151 210 Y CA -0.232 57.889 58.100 0.036 0.000 1.238 210 Y CB -0.198 38.352 38.460 0.150 0.000 1.179 210 Y HN 0.251 nan 8.280 nan 0.000 0.524 211 G N 0.286 109.149 108.800 0.105 0.000 2.505 211 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.220 211 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.220 211 G C 1.226 176.111 174.900 -0.026 0.000 1.145 211 G CA 1.405 46.504 45.100 -0.002 0.000 0.761 211 G HN 0.412 nan 8.290 nan 0.000 0.571 212 Y N -0.868 119.477 120.300 0.076 0.000 2.200 212 Y HA 0.050 4.593 4.550 -0.012 0.000 0.290 212 Y C 2.380 178.342 175.900 0.103 0.000 1.137 212 Y CA 1.146 59.283 58.100 0.063 0.000 1.163 212 Y CB -0.468 38.021 38.460 0.048 0.000 0.988 212 Y HN 0.229 nan 8.280 nan 0.000 0.518 213 F N 0.994 121.069 119.950 0.209 0.000 2.113 213 F HA -0.156 4.368 4.527 -0.006 0.000 0.297 213 F C 2.078 177.977 175.800 0.165 0.000 1.103 213 F CA 1.651 59.787 58.000 0.227 0.000 1.248 213 F CB -0.218 38.952 39.000 0.283 0.000 0.999 213 F HN -0.000 nan 8.300 nan 0.000 0.475 214 E N 0.037 120.421 120.200 0.306 0.000 2.077 214 E HA -0.278 4.065 4.350 -0.012 0.000 0.193 214 E C 2.026 178.610 176.600 -0.027 0.000 0.989 214 E CA 1.466 57.937 56.400 0.119 0.000 0.800 214 E CB -0.194 29.611 29.700 0.175 0.000 0.746 214 E HN 0.190 nan 8.360 nan 0.000 0.452 215 K N 1.378 121.751 120.400 -0.045 0.000 2.026 215 K HA -0.236 4.077 4.320 -0.012 0.000 0.208 215 K C 2.127 178.611 176.600 -0.193 0.000 1.048 215 K CA 1.675 57.899 56.287 -0.105 0.000 0.929 215 K CB -0.103 32.333 32.500 -0.107 0.000 0.713 215 K HN 0.028 nan 8.250 nan 0.000 0.439 216 Q N -1.301 118.309 119.800 -0.317 0.000 2.124 216 Q HA -0.113 4.220 4.340 -0.012 0.000 0.202 216 Q C 0.855 176.413 176.000 -0.736 0.000 0.977 216 Q CA 1.596 57.031 55.803 -0.613 0.000 0.850 216 Q CB 0.017 28.197 28.738 -0.930 0.000 0.901 216 Q HN 0.365 nan 8.270 nan 0.000 0.429 217 F N -1.343 118.426 119.950 -0.301 0.000 2.695 217 F HA 0.359 4.879 4.527 -0.011 0.000 0.303 217 F C 1.334 177.004 175.800 -0.217 0.000 1.091 217 F CA 0.483 58.289 58.000 -0.323 0.000 1.300 217 F CB 0.926 39.590 39.000 -0.560 0.000 1.071 217 F HN 0.211 nan 8.300 nan 0.000 0.578 218 G N 0.827 109.589 108.800 -0.063 0.000 2.143 218 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.249 218 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.249 218 G C 0.297 175.183 174.900 -0.022 0.000 0.981 218 G CA -0.147 44.926 45.100 -0.044 0.000 0.665 218 G HN 0.261 nan 8.290 nan 0.000 0.528 219 L N 1.025 122.237 121.223 -0.019 0.000 2.467 219 L HA 0.492 4.825 4.340 -0.012 0.000 0.270 219 L C 1.238 178.131 176.870 0.038 0.000 1.205 219 L CA 0.744 55.605 54.840 0.035 0.000 0.828 219 L CB 0.805 42.875 42.059 0.017 0.000 1.101 219 L HN 0.367 nan 8.230 nan 0.000 0.479 220 T N -0.470 114.117 114.554 0.056 0.000 3.250 220 T HA 0.402 4.745 4.350 -0.012 0.000 0.391 220 T C -2.410 172.082 174.700 -0.347 0.000 1.502 220 T CA -1.851 60.195 62.100 -0.090 0.000 1.320 220 T CB 0.646 69.475 68.868 -0.063 0.000 1.102 220 T HN 0.266 nan 8.240 nan 0.000 0.610 221 P HA 0.269 nan 4.420 nan 0.000 0.275 221 P C 0.741 177.646 177.300 -0.658 0.000 1.228 221 P CA -0.656 61.823 63.100 -1.036 0.000 0.786 221 P CB 1.530 32.898 31.700 -0.554 0.000 0.927 222 L N 0.865 121.606 121.223 -0.803 0.000 2.270 222 L HA 0.259 4.591 4.340 -0.012 0.000 0.210 222 L C 1.475 177.821 176.870 -0.872 0.000 1.104 222 L CA 1.154 55.531 54.840 -0.772 0.000 0.804 222 L CB -0.563 40.982 42.059 -0.857 0.000 0.937 222 L HN 0.676 nan 8.230 nan 0.000 0.450 223 G N -1.449 106.771 108.800 -0.966 0.000 2.345 223 G HA2 0.162 4.115 3.960 -0.012 0.000 0.285 223 G HA3 0.162 4.115 3.960 -0.012 0.000 0.285 223 G C -1.704 173.125 174.900 -0.117 0.000 1.297 223 G CA -0.662 44.110 45.100 -0.546 0.000 0.875 223 G HN 0.171 nan 8.290 nan 0.000 0.506 224 H N -1.374 117.825 119.070 0.216 0.000 2.821 224 H HA 0.622 5.171 4.556 -0.012 0.000 0.373 224 H C 0.227 175.743 175.328 0.314 0.000 1.165 224 H CA -0.874 55.383 56.048 0.348 0.000 1.154 224 H CB 1.613 31.495 29.762 0.199 0.000 1.765 224 H HN 0.244 nan 8.280 nan 0.000 0.549 225 F N 1.575 121.698 119.950 0.288 0.000 2.102 225 F HA -0.101 4.422 4.527 -0.007 0.000 0.298 225 F C 1.537 177.343 175.800 0.012 0.000 1.105 225 F CA 1.896 59.955 58.000 0.098 0.000 1.239 225 F CB 0.180 39.240 39.000 0.101 0.000 0.991 225 F HN 0.703 nan 8.300 nan 0.000 0.474 226 T N -4.674 109.960 114.554 0.133 0.000 2.864 226 T HA 0.510 4.853 4.350 -0.012 0.000 0.299 226 T C 0.382 175.094 174.700 0.021 0.000 1.166 226 T CA -0.663 61.441 62.100 0.006 0.000 1.007 226 T CB 1.772 70.480 68.868 -0.268 0.000 1.219 226 T HN -0.245 nan 8.240 nan 0.000 0.506 227 V N 0.394 120.295 119.914 -0.021 0.000 2.374 227 V HA 0.191 4.304 4.120 -0.012 0.000 0.241 227 V C 1.045 177.053 176.094 -0.143 0.000 1.034 227 V CA 0.861 63.097 62.300 -0.106 0.000 1.037 227 V CB -0.527 31.267 31.823 -0.048 0.000 0.682 227 V HN 0.908 nan 8.190 nan 0.000 0.463 228 N N 1.324 119.919 118.700 -0.174 0.000 2.462 228 N HA 0.212 4.945 4.740 -0.012 0.000 0.242 228 N C -1.855 173.466 175.510 -0.315 0.000 1.010 228 N CA -2.145 50.746 53.050 -0.264 0.000 0.939 228 N CB 1.807 40.211 38.487 -0.139 0.000 1.127 228 N HN 0.123 nan 8.380 nan 0.000 0.509 229 P HA -0.011 nan 4.420 nan 0.000 0.233 229 P C 0.268 177.244 177.300 -0.540 0.000 1.167 229 P CA 0.800 63.471 63.100 -0.715 0.000 0.770 229 P CB 0.744 31.814 31.700 -1.050 0.000 0.837 230 E N 0.211 120.290 120.200 -0.201 0.000 2.112 230 E HA 0.031 4.374 4.350 -0.012 0.000 0.190 230 E C 0.895 177.506 176.600 0.017 0.000 0.979 230 E CA 0.459 56.874 56.400 0.026 0.000 0.814 230 E CB -0.534 29.242 29.700 0.127 0.000 0.762 230 E HN 0.302 nan 8.360 nan 0.000 0.460 231 I N 2.504 123.058 120.570 -0.026 0.000 2.436 231 I HA -0.018 4.145 4.170 -0.012 0.000 0.289 231 I C 0.402 176.520 176.117 0.000 0.000 1.083 231 I CA -0.383 60.916 61.300 -0.001 0.000 1.372 231 I CB 0.543 38.539 38.000 -0.007 0.000 1.408 231 I HN 0.009 nan 8.210 nan 0.000 0.516 232 Q N 7.472 127.299 119.800 0.046 0.000 2.364 232 Q HA 0.237 4.569 4.340 -0.012 0.000 0.267 232 Q C -2.061 173.985 176.000 0.075 0.000 0.999 232 Q CA -1.445 54.406 55.803 0.081 0.000 0.886 232 Q CB 0.433 29.227 28.738 0.094 0.000 1.243 232 Q HN 0.340 nan 8.270 nan 0.000 0.415 233 P HA 0.106 nan 4.420 nan 0.000 0.271 233 P C -0.092 177.258 177.300 0.084 0.000 1.216 233 P CA -0.187 62.977 63.100 0.106 0.000 0.776 233 P CB 0.492 32.305 31.700 0.189 0.000 0.881 234 G N 1.109 109.942 108.800 0.055 0.000 2.636 234 G HA2 0.290 4.243 3.960 -0.012 0.000 0.246 234 G HA3 0.290 4.243 3.960 -0.012 0.000 0.246 234 G C 1.144 176.072 174.900 0.046 0.000 1.216 234 G CA 0.005 45.131 45.100 0.043 0.000 0.854 234 G HN 0.515 nan 8.290 nan 0.000 0.572 235 A N 0.410 123.254 122.820 0.039 0.000 1.978 235 A HA -0.145 4.168 4.320 -0.012 0.000 0.220 235 A C 2.338 179.948 177.584 0.043 0.000 1.170 235 A CA 2.195 54.255 52.037 0.038 0.000 0.636 235 A CB -0.491 18.520 19.000 0.020 0.000 0.810 235 A HN 0.837 nan 8.150 nan 0.000 0.448 236 Q N -0.935 118.884 119.800 0.032 0.000 2.046 236 Q HA -0.161 4.172 4.340 -0.012 0.000 0.200 236 Q C 2.078 178.103 176.000 0.041 0.000 0.975 236 Q CA 1.556 57.385 55.803 0.043 0.000 0.836 236 Q CB -0.385 28.366 28.738 0.022 0.000 0.896 236 Q HN 0.397 nan 8.270 nan 0.000 0.428 237 R N 1.166 121.671 120.500 0.009 0.000 2.091 237 R HA -0.034 4.299 4.340 -0.012 0.000 0.238 237 R C 2.040 178.285 176.300 -0.093 0.000 1.136 237 R CA 1.549 57.626 56.100 -0.038 0.000 0.959 237 R CB -0.730 29.555 30.300 -0.024 0.000 0.856 237 R HN 0.453 nan 8.270 nan 0.000 0.437 238 L N -0.868 120.334 121.223 -0.034 0.000 2.083 238 L HA -0.166 4.167 4.340 -0.012 0.000 0.209 238 L C 2.342 179.178 176.870 -0.058 0.000 1.083 238 L CA 1.754 56.566 54.840 -0.047 0.000 0.752 238 L CB -0.490 41.605 42.059 0.060 0.000 0.899 238 L HN 0.371 nan 8.230 nan 0.000 0.433 239 H N 0.019 119.038 119.070 -0.085 0.000 2.395 239 H HA -0.110 4.439 4.556 -0.012 0.000 0.299 239 H C 2.115 177.378 175.328 -0.107 0.000 1.070 239 H CA 1.518 57.519 56.048 -0.079 0.000 1.356 239 H CB 0.233 29.967 29.762 -0.047 0.000 1.401 239 H HN 0.280 nan 8.280 nan 0.000 0.524 240 E N 0.061 120.183 120.200 -0.130 0.000 2.058 240 E HA -0.178 4.165 4.350 -0.012 0.000 0.194 240 E C 2.245 178.677 176.600 -0.280 0.000 0.997 240 E CA 1.603 57.896 56.400 -0.178 0.000 0.801 240 E CB -0.081 29.557 29.700 -0.104 0.000 0.746 240 E HN 0.523 nan 8.360 nan 0.000 0.450 241 I N 0.641 120.965 120.570 -0.409 0.000 2.179 241 I HA -0.280 3.883 4.170 -0.012 0.000 0.242 241 I C 2.750 178.542 176.117 -0.540 0.000 1.088 241 I CA 1.081 61.936 61.300 -0.742 0.000 1.357 241 I CB -0.246 37.059 38.000 -1.157 0.000 1.051 241 I HN 0.030 nan 8.210 nan 0.000 0.409 242 R N 0.489 120.759 120.500 -0.383 0.000 2.096 242 R HA -0.161 4.172 4.340 -0.012 0.000 0.235 242 R C 2.217 178.365 176.300 -0.254 0.000 1.127 242 R CA 2.085 58.028 56.100 -0.262 0.000 0.968 242 R CB -0.249 29.942 30.300 -0.181 0.000 0.861 242 R HN 0.297 nan 8.270 nan 0.000 0.440 243 T N 0.741 115.082 114.554 -0.354 0.000 2.701 243 T HA -0.130 4.213 4.350 -0.012 0.000 0.263 243 T C 1.772 176.386 174.700 -0.144 0.000 1.040 243 T CA 1.309 63.243 62.100 -0.277 0.000 1.147 243 T CB -0.196 68.463 68.868 -0.348 0.000 0.865 243 T HN 0.380 nan 8.240 nan 0.000 0.426 244 Q N 0.172 119.897 119.800 -0.124 0.000 2.152 244 Q HA -0.102 4.231 4.340 -0.012 0.000 0.206 244 Q C 2.304 178.331 176.000 0.045 0.000 0.985 244 Q CA 1.083 56.883 55.803 -0.006 0.000 0.863 244 Q CB -0.363 28.435 28.738 0.100 0.000 0.904 244 Q HN 0.267 nan 8.270 nan 0.000 0.422 245 L N -0.311 120.908 121.223 -0.006 0.000 2.012 245 L HA -0.187 4.146 4.340 -0.012 0.000 0.210 245 L C 2.136 179.020 176.870 0.023 0.000 1.073 245 L CA 1.486 56.350 54.840 0.040 0.000 0.748 245 L CB -0.485 41.547 42.059 -0.044 0.000 0.891 245 L HN 0.040 nan 8.230 nan 0.000 0.431 246 V N -1.151 118.752 119.914 -0.019 0.000 2.323 246 V HA -0.229 3.884 4.120 -0.012 0.000 0.244 246 V C 2.397 178.488 176.094 -0.005 0.000 1.041 246 V CA 1.663 63.955 62.300 -0.013 0.000 1.025 246 V CB -0.461 31.345 31.823 -0.029 0.000 0.656 246 V HN 0.426 nan 8.190 nan 0.000 0.451 247 E N -0.102 120.090 120.200 -0.013 0.000 2.047 247 E HA -0.221 4.122 4.350 -0.012 0.000 0.191 247 E C 2.176 178.777 176.600 0.003 0.000 0.987 247 E CA 1.168 57.563 56.400 -0.008 0.000 0.799 247 E CB -0.087 29.603 29.700 -0.017 0.000 0.752 247 E HN 0.622 nan 8.360 nan 0.000 0.449 248 Q N 0.288 120.097 119.800 0.014 0.000 2.444 248 Q HA 0.024 4.357 4.340 -0.012 0.000 0.206 248 Q C -0.536 175.478 176.000 0.024 0.000 0.948 248 Q CA 0.089 55.901 55.803 0.015 0.000 0.946 248 Q CB 0.146 28.895 28.738 0.018 0.000 1.027 248 Q HN 0.092 nan 8.270 nan 0.000 0.513 249 K N 0.170 120.587 120.400 0.027 0.000 3.278 249 K HA -0.202 4.111 4.320 -0.012 0.000 0.270 249 K C -0.441 176.189 176.600 0.049 0.000 0.955 249 K CA 0.125 56.430 56.287 0.031 0.000 0.723 249 K CB -1.649 30.864 32.500 0.021 0.000 1.382 249 K HN 0.335 nan 8.250 nan 0.000 0.461 250 A N 0.435 123.299 122.820 0.073 0.000 2.483 250 A HA 0.169 4.482 4.320 -0.012 0.000 0.238 250 A C 1.449 179.090 177.584 0.096 0.000 1.070 250 A CA 0.488 52.589 52.037 0.108 0.000 0.770 250 A CB 0.380 19.486 19.000 0.176 0.000 1.008 250 A HN 0.379 nan 8.150 nan 0.000 0.497 251 T N 0.272 114.895 114.554 0.116 0.000 2.939 251 T HA 0.093 4.436 4.350 -0.012 0.000 0.254 251 T C 0.378 175.103 174.700 0.042 0.000 1.041 251 T CA 0.982 63.131 62.100 0.082 0.000 1.142 251 T CB -0.163 68.766 68.868 0.101 0.000 0.874 251 T HN 0.700 nan 8.240 nan 0.000 0.452 252 c N 1.578 120.215 118.600 0.062 0.000 2.898 252 c HA 0.817 5.380 4.570 -0.012 0.000 0.304 252 c C -0.629 173.446 174.090 -0.025 0.000 1.237 252 c CA -1.287 54.966 56.329 -0.126 0.000 1.529 252 c CB 1.746 43.982 42.510 -0.457 0.000 2.021 252 c HN 0.420 nan 8.230 nan 0.000 0.474 253 V N -0.335 119.498 119.914 -0.135 0.000 2.680 253 V HA 0.778 4.891 4.120 -0.012 0.000 0.309 253 V C -1.190 174.798 176.094 -0.176 0.000 1.052 253 V CA -0.574 61.780 62.300 0.091 0.000 0.908 253 V CB 1.571 33.564 31.823 0.284 0.000 1.001 253 V HN 0.699 nan 8.190 nan 0.000 0.431 254 F N 2.428 122.511 119.950 0.222 0.000 2.449 254 F HA 0.850 5.368 4.527 -0.015 0.000 0.342 254 F C 0.807 176.645 175.800 0.063 0.000 1.127 254 F CA -0.183 57.858 58.000 0.068 0.000 0.975 254 F CB 1.906 40.874 39.000 -0.053 0.000 1.146 254 F HN 0.929 nan 8.300 nan 0.000 0.444 255 A N 3.022 125.929 122.820 0.146 0.000 2.250 255 A HA 0.731 5.044 4.320 -0.012 0.000 0.283 255 A C -0.540 177.132 177.584 0.147 0.000 1.206 255 A CA -0.411 51.644 52.037 0.029 0.000 0.840 255 A CB 0.560 19.516 19.000 -0.073 0.000 1.220 255 A HN 0.788 nan 8.150 nan 0.000 0.505 256 E N -1.025 119.247 120.200 0.120 0.000 2.340 256 E HA 0.339 4.682 4.350 -0.012 0.000 0.273 256 E C -2.243 174.443 176.600 0.144 0.000 0.891 256 E CA -1.714 54.828 56.400 0.238 0.000 0.757 256 E CB 2.149 32.143 29.700 0.490 0.000 1.231 256 E HN 0.307 nan 8.360 nan 0.000 0.439 257 P HA -0.143 nan 4.420 nan 0.000 0.222 257 P C 0.712 177.994 177.300 -0.031 0.000 1.147 257 P CA 1.094 64.216 63.100 0.038 0.000 0.790 257 P CB 0.346 32.071 31.700 0.043 0.000 0.780 258 Q N -1.679 118.095 119.800 -0.043 0.000 2.435 258 Q HA 0.097 4.430 4.340 -0.012 0.000 0.207 258 Q C -0.020 175.511 176.000 -0.782 0.000 0.956 258 Q CA 0.795 56.375 55.803 -0.373 0.000 0.917 258 Q CB -0.269 28.228 28.738 -0.401 0.000 0.997 258 Q HN 0.275 nan 8.270 nan 0.000 0.497 259 F N 0.070 120.009 119.950 -0.018 0.000 2.578 259 F HA 0.425 4.955 4.527 0.005 0.000 0.311 259 F C -0.075 175.615 175.800 -0.183 0.000 1.094 259 F CA -1.442 56.502 58.000 -0.095 0.000 0.923 259 F CB 1.208 40.126 39.000 -0.138 0.000 1.230 259 F HN -0.337 nan 8.300 nan 0.000 0.450 260 R N 2.779 123.293 120.500 0.023 0.000 2.522 260 R HA 0.140 4.473 4.340 -0.012 0.000 0.284 260 R C -1.877 174.345 176.300 -0.130 0.000 1.032 260 R CA -1.156 54.917 56.100 -0.044 0.000 1.049 260 R CB 0.022 30.313 30.300 -0.014 0.000 0.956 260 R HN 0.355 nan 8.270 nan 0.000 0.422 261 P HA 0.074 nan 4.420 nan 0.000 0.253 261 P C 0.721 177.934 177.300 -0.146 0.000 1.260 261 P CA 0.269 63.254 63.100 -0.192 0.000 0.800 261 P CB 0.269 31.894 31.700 -0.126 0.000 1.162 262 A N 0.817 123.581 122.820 -0.093 0.000 1.884 262 A HA -0.199 4.114 4.320 -0.012 0.000 0.219 262 A C 2.333 179.896 177.584 -0.035 0.000 1.197 262 A CA 2.162 54.171 52.037 -0.046 0.000 0.637 262 A CB -1.615 17.374 19.000 -0.018 0.000 0.827 262 A HN 0.147 nan 8.150 nan 0.000 0.450 263 V N -0.319 119.571 119.914 -0.040 0.000 2.469 263 V HA -0.199 3.914 4.120 -0.012 0.000 0.251 263 V C 2.467 178.574 176.094 0.022 0.000 1.064 263 V CA 2.248 64.563 62.300 0.025 0.000 1.066 263 V CB -0.305 31.570 31.823 0.086 0.000 0.667 263 V HN 0.359 nan 8.190 nan 0.000 0.461 264 V N -0.302 119.515 119.914 -0.162 0.000 2.453 264 V HA -0.210 3.903 4.120 -0.012 0.000 0.247 264 V C 2.338 178.434 176.094 0.005 0.000 1.048 264 V CA 2.152 64.324 62.300 -0.213 0.000 1.049 264 V CB -0.665 30.909 31.823 -0.414 0.000 0.672 264 V HN 0.620 nan 8.190 nan 0.000 0.457 265 E N 0.777 120.962 120.200 -0.025 0.000 2.153 265 E HA -0.188 4.155 4.350 -0.012 0.000 0.194 265 E C 2.350 178.970 176.600 0.034 0.000 0.988 265 E CA 1.570 57.971 56.400 0.003 0.000 0.811 265 E CB -0.196 29.495 29.700 -0.015 0.000 0.746 265 E HN 0.761 nan 8.360 nan 0.000 0.466 266 S N 0.199 115.929 115.700 0.050 0.000 2.387 266 S HA -0.078 4.385 4.470 -0.012 0.000 0.226 266 S C 2.164 176.811 174.600 0.077 0.000 1.026 266 S CA 0.630 58.866 58.200 0.060 0.000 0.972 266 S CB -0.275 62.964 63.200 0.065 0.000 0.814 266 S HN 0.122 nan 8.310 nan 0.000 0.477 267 V N 1.631 121.620 119.914 0.125 0.000 2.594 267 V HA 0.082 4.195 4.120 -0.012 0.000 0.253 267 V C 2.478 178.604 176.094 0.053 0.000 1.069 267 V CA 1.634 63.995 62.300 0.100 0.000 1.082 267 V CB -0.653 31.274 31.823 0.173 0.000 0.680 267 V HN 0.697 nan 8.190 nan 0.000 0.469 268 A N -0.897 121.964 122.820 0.067 0.000 2.348 268 A HA 0.248 4.561 4.320 -0.012 0.000 0.224 268 A C 1.125 178.724 177.584 0.026 0.000 1.227 268 A CA -0.307 51.755 52.037 0.042 0.000 0.885 268 A CB -0.156 18.873 19.000 0.049 0.000 0.933 268 A HN 0.477 nan 8.150 nan 0.000 0.506 269 R N -0.161 120.356 120.500 0.028 0.000 2.446 269 R HA 0.328 4.661 4.340 -0.012 0.000 0.314 269 R C 1.297 177.607 176.300 0.017 0.000 1.003 269 R CA 0.944 57.056 56.100 0.021 0.000 1.018 269 R CB 0.030 30.344 30.300 0.024 0.000 0.945 269 R HN 0.621 nan 8.270 nan 0.000 0.419 270 G N 1.897 110.704 108.800 0.012 0.000 2.241 270 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.244 270 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.244 270 G C 0.431 175.336 174.900 0.008 0.000 0.998 270 G CA 0.317 45.423 45.100 0.010 0.000 0.621 270 G HN 0.691 nan 8.290 nan 0.000 0.519 271 T N -0.873 113.686 114.554 0.008 0.000 2.788 271 T HA 0.591 4.934 4.350 -0.012 0.000 0.280 271 T C 1.552 176.256 174.700 0.007 0.000 0.984 271 T CA 0.899 63.003 62.100 0.007 0.000 0.972 271 T CB 1.530 70.401 68.868 0.006 0.000 1.039 271 T HN 1.167 nan 8.240 nan 0.000 0.530 272 S N -0.792 114.913 115.700 0.008 0.000 2.556 272 S HA 0.177 4.640 4.470 -0.012 0.000 0.216 272 S C 0.629 175.233 174.600 0.007 0.000 0.970 272 S CA -0.565 57.639 58.200 0.007 0.000 0.912 272 S CB -0.348 62.857 63.200 0.008 0.000 0.790 272 S HN 0.683 nan 8.310 nan 0.000 0.504 273 V N 3.360 123.281 119.914 0.011 0.000 2.585 273 V HA 0.213 4.326 4.120 -0.012 0.000 0.296 273 V C 0.406 176.494 176.094 -0.010 0.000 1.035 273 V CA -0.311 61.997 62.300 0.013 0.000 1.084 273 V CB 0.279 32.122 31.823 0.034 0.000 0.953 273 V HN 0.488 nan 8.190 nan 0.000 0.483 274 R N 4.827 125.308 120.500 -0.033 0.000 2.577 274 R HA 0.449 4.782 4.340 -0.012 0.000 0.269 274 R C -0.426 175.803 176.300 -0.118 0.000 1.084 274 R CA -0.686 55.374 56.100 -0.066 0.000 1.163 274 R CB 0.807 31.064 30.300 -0.072 0.000 1.100 274 R HN 0.693 nan 8.270 nan 0.000 0.547 275 M N 0.625 120.152 119.600 -0.120 0.000 2.181 275 M HA 0.427 4.900 4.480 -0.012 0.000 0.323 275 M C -0.794 175.401 176.300 -0.174 0.000 1.004 275 M CA -0.079 55.134 55.300 -0.145 0.000 0.941 275 M CB 1.973 34.529 32.600 -0.074 0.000 1.579 275 M HN 0.647 nan 8.290 nan 0.000 0.427 276 G N 1.874 110.505 108.800 -0.282 0.000 3.042 276 G HA2 0.830 4.783 3.960 -0.012 0.000 0.278 276 G HA3 0.830 4.783 3.960 -0.012 0.000 0.278 276 G C -1.526 173.433 174.900 0.098 0.000 1.371 276 G CA -0.705 44.324 45.100 -0.118 0.000 1.009 276 G HN 0.622 nan 8.290 nan 0.000 0.523 277 T N 0.285 114.970 114.554 0.219 0.000 2.916 277 T HA 0.566 4.909 4.350 -0.012 0.000 0.298 277 T C -0.670 174.075 174.700 0.074 0.000 1.031 277 T CA -0.242 61.961 62.100 0.170 0.000 0.993 277 T CB 1.410 70.323 68.868 0.076 0.000 1.045 277 T HN 0.357 nan 8.240 nan 0.000 0.454 278 L N 2.340 123.549 121.223 -0.024 0.000 2.346 278 L HA 0.611 4.944 4.340 -0.012 0.000 0.276 278 L C -0.597 176.317 176.870 0.072 0.000 1.006 278 L CA -0.963 53.746 54.840 -0.218 0.000 0.817 278 L CB 1.730 43.376 42.059 -0.688 0.000 1.272 278 L HN 0.529 nan 8.230 nan 0.000 0.421 279 D N 4.047 124.514 120.400 0.110 0.000 2.461 279 D HA 0.274 4.907 4.640 -0.012 0.000 0.240 279 D C -1.799 174.741 176.300 0.401 0.000 1.094 279 D CA -1.906 52.245 54.000 0.252 0.000 0.868 279 D CB 1.863 42.785 40.800 0.204 0.000 1.062 279 D HN 0.188 nan 8.370 nan 0.000 0.530 280 P HA 0.045 nan 4.420 nan 0.000 0.245 280 P C 0.857 178.565 177.300 0.681 0.000 1.212 280 P CA 0.289 63.736 63.100 0.579 0.000 0.774 280 P CB 0.541 32.452 31.700 0.353 0.000 0.999 281 L N -1.694 119.764 121.223 0.392 0.000 2.906 281 L HA 0.395 4.728 4.340 -0.012 0.000 0.255 281 L C 1.077 177.914 176.870 -0.055 0.000 1.166 281 L CA 0.166 55.038 54.840 0.052 0.000 0.977 281 L CB -0.330 41.719 42.059 -0.016 0.000 1.313 281 L HN -0.016 nan 8.230 nan 0.000 0.549 282 G N 1.378 110.316 108.800 0.230 0.000 2.323 282 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.292 282 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.292 282 G C 1.058 176.104 174.900 0.244 0.000 1.040 282 G CA 0.748 46.053 45.100 0.342 0.000 0.942 282 G HN 0.457 nan 8.290 nan 0.000 0.506 283 T N -1.724 112.916 114.554 0.143 0.000 2.759 283 T HA -0.223 4.120 4.350 -0.012 0.000 0.269 283 T C 1.754 176.512 174.700 0.096 0.000 1.042 283 T CA 1.789 63.937 62.100 0.081 0.000 1.140 283 T CB -0.266 68.625 68.868 0.039 0.000 0.864 283 T HN 0.904 nan 8.240 nan 0.000 0.455 284 N N 1.165 119.931 118.700 0.110 0.000 2.295 284 N HA 0.179 4.912 4.740 -0.012 0.000 0.221 284 N C -0.513 175.043 175.510 0.076 0.000 1.129 284 N CA -0.384 52.713 53.050 0.078 0.000 0.836 284 N CB -0.107 38.414 38.487 0.057 0.000 1.040 284 N HN 0.375 nan 8.380 nan 0.000 0.494 285 I N 0.428 121.068 120.570 0.117 0.000 2.406 285 I HA 0.277 4.440 4.170 -0.012 0.000 0.290 285 I C 0.165 176.325 176.117 0.072 0.000 0.999 285 I CA -0.902 60.410 61.300 0.021 0.000 1.124 285 I CB 1.791 39.707 38.000 -0.140 0.000 1.289 285 I HN 0.088 nan 8.210 nan 0.000 0.441 286 K N 6.171 126.576 120.400 0.008 0.000 2.174 286 K HA 0.459 4.771 4.320 -0.012 0.000 0.275 286 K C -0.372 176.275 176.600 0.079 0.000 1.015 286 K CA -0.572 55.755 56.287 0.066 0.000 0.933 286 K CB 0.994 33.512 32.500 0.029 0.000 1.025 286 K HN 0.488 nan 8.250 nan 0.000 0.463 287 L N 2.673 124.016 121.223 0.199 0.000 2.516 287 L HA 0.144 4.477 4.340 -0.012 0.000 0.288 287 L C 0.837 177.773 176.870 0.109 0.000 1.246 287 L CA 1.132 56.108 54.840 0.228 0.000 0.844 287 L CB 0.267 42.431 42.059 0.174 0.000 1.106 287 L HN 1.031 nan 8.230 nan 0.000 0.509 288 G N 1.331 110.200 108.800 0.116 0.000 2.352 288 G HA2 -0.014 3.939 3.960 -0.012 0.000 0.302 288 G HA3 -0.014 3.939 3.960 -0.012 0.000 0.302 288 G C -0.199 174.757 174.900 0.094 0.000 1.370 288 G CA -0.199 44.947 45.100 0.078 0.000 0.918 288 G HN 0.560 nan 8.290 nan 0.000 0.610 289 K N -1.027 119.423 120.400 0.084 0.000 2.089 289 K HA -0.156 4.157 4.320 -0.012 0.000 0.210 289 K C 2.242 178.927 176.600 0.142 0.000 1.048 289 K CA 2.634 58.986 56.287 0.109 0.000 0.926 289 K CB -0.261 32.291 32.500 0.086 0.000 0.714 289 K HN 0.670 nan 8.250 nan 0.000 0.448 290 T N -2.108 112.502 114.554 0.094 0.000 3.105 290 T HA 0.075 4.418 4.350 -0.012 0.000 0.253 290 T C 1.515 176.246 174.700 0.051 0.000 1.047 290 T CA 0.355 62.506 62.100 0.086 0.000 0.944 290 T CB 0.353 69.247 68.868 0.042 0.000 1.016 290 T HN 0.230 nan 8.240 nan 0.000 0.544 291 S N 0.413 116.125 115.700 0.019 0.000 2.382 291 S HA -0.153 4.310 4.470 -0.012 0.000 0.228 291 S C 1.737 176.215 174.600 -0.202 0.000 1.027 291 S CA 0.439 58.499 58.200 -0.233 0.000 0.991 291 S CB -1.034 61.937 63.200 -0.381 0.000 0.823 291 S HN 0.619 nan 8.310 nan 0.000 0.469 292 Y N 2.231 122.582 120.300 0.085 0.000 2.200 292 Y HA -0.080 4.462 4.550 -0.013 0.000 0.290 292 Y C 2.713 178.776 175.900 0.272 0.000 1.137 292 Y CA 1.537 59.843 58.100 0.343 0.000 1.163 292 Y CB -0.476 38.321 38.460 0.562 0.000 0.988 292 Y HN 0.281 nan 8.280 nan 0.000 0.518 293 S N 0.255 116.051 115.700 0.160 0.000 2.359 293 S HA -0.238 4.225 4.470 -0.012 0.000 0.224 293 S C 1.717 176.291 174.600 -0.043 0.000 1.035 293 S CA 1.781 59.991 58.200 0.017 0.000 1.018 293 S CB -0.324 62.895 63.200 0.032 0.000 0.876 293 S HN 0.557 nan 8.310 nan 0.000 0.448 294 E N 0.005 120.180 120.200 -0.040 0.000 2.110 294 E HA -0.147 4.196 4.350 -0.012 0.000 0.193 294 E C 1.743 178.316 176.600 -0.045 0.000 0.988 294 E CA 1.110 57.473 56.400 -0.062 0.000 0.804 294 E CB -0.223 29.421 29.700 -0.093 0.000 0.745 294 E HN 0.630 nan 8.360 nan 0.000 0.458 295 F N 1.287 121.107 119.950 -0.217 0.000 2.075 295 F HA -0.198 4.320 4.527 -0.014 0.000 0.297 295 F C 1.912 177.652 175.800 -0.100 0.000 1.113 295 F CA 1.226 59.148 58.000 -0.131 0.000 1.218 295 F CB -0.020 38.970 39.000 -0.017 0.000 0.984 295 F HN -0.089 nan 8.300 nan 0.000 0.472 296 L N -0.259 120.696 121.223 -0.447 0.000 2.083 296 L HA -0.213 4.120 4.340 -0.012 0.000 0.209 296 L C 2.527 179.263 176.870 -0.223 0.000 1.083 296 L CA 1.306 55.895 54.840 -0.417 0.000 0.752 296 L CB -0.944 40.998 42.059 -0.194 0.000 0.899 296 L HN 0.171 nan 8.230 nan 0.000 0.433 297 S N -0.638 114.965 115.700 -0.161 0.000 2.368 297 S HA -0.259 4.204 4.470 -0.012 0.000 0.225 297 S C 1.911 176.449 174.600 -0.103 0.000 1.030 297 S CA 1.352 59.485 58.200 -0.112 0.000 0.999 297 S CB -0.203 62.948 63.200 -0.082 0.000 0.844 297 S HN 0.445 nan 8.310 nan 0.000 0.459 298 Q N 0.420 120.153 119.800 -0.111 0.000 2.084 298 Q HA -0.122 4.211 4.340 -0.012 0.000 0.202 298 Q C 2.207 178.130 176.000 -0.127 0.000 0.978 298 Q CA 1.170 56.924 55.803 -0.081 0.000 0.844 298 Q CB -0.225 28.499 28.738 -0.024 0.000 0.898 298 Q HN 0.418 nan 8.270 nan 0.000 0.426 299 L N 0.709 121.779 121.223 -0.254 0.000 2.046 299 L HA -0.093 4.240 4.340 -0.012 0.000 0.208 299 L C 2.255 179.045 176.870 -0.133 0.000 1.077 299 L CA 2.199 56.838 54.840 -0.335 0.000 0.747 299 L CB -0.884 40.758 42.059 -0.695 0.000 0.896 299 L HN 0.273 nan 8.230 nan 0.000 0.432 300 A N -0.452 122.364 122.820 -0.007 0.000 1.908 300 A HA -0.245 4.068 4.320 -0.012 0.000 0.218 300 A C 2.098 179.720 177.584 0.063 0.000 1.181 300 A CA 1.937 54.054 52.037 0.134 0.000 0.627 300 A CB -0.843 18.165 19.000 0.014 0.000 0.818 300 A HN 0.596 nan 8.150 nan 0.000 0.445 301 N N -0.082 118.612 118.700 -0.009 0.000 2.149 301 N HA -0.171 4.562 4.740 -0.012 0.000 0.188 301 N C 1.900 177.408 175.510 -0.004 0.000 1.019 301 N CA 1.673 54.718 53.050 -0.009 0.000 0.857 301 N CB -0.449 38.023 38.487 -0.024 0.000 0.997 301 N HN 0.698 nan 8.380 nan 0.000 0.426 302 Q N -0.764 119.004 119.800 -0.055 0.000 2.079 302 Q HA -0.098 4.235 4.340 -0.012 0.000 0.200 302 Q C 1.705 177.648 176.000 -0.095 0.000 0.974 302 Q CA 1.150 56.894 55.803 -0.098 0.000 0.840 302 Q CB -0.231 28.381 28.738 -0.210 0.000 0.898 302 Q HN 0.499 nan 8.270 nan 0.000 0.430 303 Y N 0.424 120.609 120.300 -0.191 0.000 2.114 303 Y HA -0.273 4.272 4.550 -0.008 0.000 0.284 303 Y C 2.526 178.431 175.900 0.008 0.000 1.143 303 Y CA 1.141 59.123 58.100 -0.197 0.000 1.135 303 Y CB -0.299 38.011 38.460 -0.251 0.000 0.980 303 Y HN 0.159 nan 8.280 nan 0.000 0.499 304 A N -1.151 121.765 122.820 0.159 0.000 1.930 304 A HA -0.211 4.102 4.320 -0.012 0.000 0.217 304 A C 2.385 180.017 177.584 0.081 0.000 1.175 304 A CA 1.738 53.833 52.037 0.097 0.000 0.627 304 A CB -1.112 17.917 19.000 0.049 0.000 0.815 304 A HN 0.414 nan 8.150 nan 0.000 0.443 305 S N -1.461 114.283 115.700 0.073 0.000 2.383 305 S HA -0.214 4.249 4.470 -0.012 0.000 0.229 305 S C 1.982 176.615 174.600 0.055 0.000 1.030 305 S CA 1.761 59.992 58.200 0.053 0.000 1.002 305 S CB -0.746 62.479 63.200 0.042 0.000 0.829 305 S HN 0.712 nan 8.310 nan 0.000 0.467 306 c N 0.080 118.736 118.600 0.094 0.000 2.524 306 c HA 0.410 4.973 4.570 -0.012 0.000 0.284 306 c C 2.407 176.521 174.090 0.039 0.000 1.346 306 c CA 0.054 56.400 56.329 0.029 0.000 1.739 306 c CB -1.383 41.081 42.510 -0.076 0.000 2.119 306 c HN 0.663 nan 8.230 nan 0.000 0.501 307 L N 0.651 121.942 121.223 0.113 0.000 2.179 307 L HA 0.064 4.397 4.340 -0.012 0.000 0.208 307 L C 1.330 178.244 176.870 0.073 0.000 1.096 307 L CA 0.623 55.528 54.840 0.109 0.000 0.779 307 L CB -0.481 41.672 42.059 0.158 0.000 0.922 307 L HN 0.236 nan 8.230 nan 0.000 0.443 308 K N 1.060 121.495 120.400 0.059 0.000 2.447 308 K HA 0.293 4.606 4.320 -0.012 0.000 0.281 308 K C 0.390 177.008 176.600 0.030 0.000 1.031 308 K CA 0.780 57.091 56.287 0.040 0.000 1.019 308 K CB 0.118 32.637 32.500 0.032 0.000 0.918 308 K HN 0.196 nan 8.250 nan 0.000 0.476 309 G N 3.188 112.004 108.800 0.027 0.000 2.728 309 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.294 309 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.294 309 G C -1.126 173.790 174.900 0.026 0.000 1.342 309 G CA -0.209 44.904 45.100 0.022 0.000 0.866 309 G HN 0.797 nan 8.290 nan 0.000 0.534 310 D N 0.000 120.413 120.400 0.021 0.000 6.856 310 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 310 D CA 0.000 54.009 54.000 0.015 0.000 0.868 310 D CB 0.000 40.807 40.800 0.012 0.000 0.688 310 D HN 0.000 nan 8.370 nan 0.000 0.683