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 3idm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 L N 1.036 122.227 121.223 -0.053 0.000 2.499 2 L HA 0.334 4.675 4.340 0.002 0.000 0.273 2 L C -0.426 176.458 176.870 0.025 0.000 1.195 2 L CA 0.325 55.151 54.840 -0.022 0.000 0.882 2 L CB 0.387 42.443 42.059 -0.006 0.000 1.133 2 L HN 0.540 nan 8.230 nan 0.000 0.483 3 Q N 6.397 126.218 119.800 0.035 0.000 2.312 3 Q HA 0.456 4.797 4.340 0.002 0.000 0.263 3 Q C -1.100 174.936 176.000 0.059 0.000 0.995 3 Q CA -0.493 55.339 55.803 0.048 0.000 0.853 3 Q CB 2.477 31.241 28.738 0.044 0.000 1.300 3 Q HN 0.668 nan 8.270 nan 0.000 0.448 4 L N 2.396 123.656 121.223 0.061 0.000 2.294 4 L HA 0.398 4.739 4.340 0.002 0.000 0.283 4 L C -0.477 176.437 176.870 0.074 0.000 1.015 4 L CA -0.381 54.492 54.840 0.055 0.000 0.831 4 L CB 1.625 43.696 42.059 0.020 0.000 1.217 4 L HN 0.484 nan 8.230 nan 0.000 0.420 5 T N 2.620 117.222 114.554 0.081 0.000 2.743 5 T HA 0.334 4.685 4.350 0.002 0.000 0.292 5 T C -0.157 174.606 174.700 0.106 0.000 0.972 5 T CA -0.512 61.641 62.100 0.088 0.000 0.967 5 T CB 1.316 70.231 68.868 0.078 0.000 0.926 5 T HN 0.459 nan 8.240 nan 0.000 0.459 6 Q N 1.732 121.601 119.800 0.114 0.000 2.235 6 Q HA 0.600 4.941 4.340 0.002 0.000 0.250 6 Q C -0.347 175.728 176.000 0.126 0.000 0.909 6 Q CA -0.539 55.351 55.803 0.145 0.000 0.910 6 Q CB 1.545 30.378 28.738 0.159 0.000 1.223 6 Q HN 0.624 nan 8.270 nan 0.000 0.432 7 S N 2.718 118.502 115.700 0.140 0.000 2.619 7 S HA 0.566 5.037 4.470 0.002 0.000 0.280 7 S C -2.675 171.982 174.600 0.095 0.000 1.150 7 S CA -1.403 56.858 58.200 0.102 0.000 0.978 7 S CB 1.338 64.589 63.200 0.086 0.000 1.041 7 S HN 0.364 nan 8.310 nan 0.000 0.485 8 P HA 0.351 nan 4.420 nan 0.000 0.279 8 P C 0.140 177.478 177.300 0.063 0.000 1.252 8 P CA -0.479 62.656 63.100 0.057 0.000 0.811 8 P CB 1.199 32.924 31.700 0.042 0.000 1.035 9 S N -0.527 115.203 115.700 0.051 0.000 2.481 9 S HA 0.023 4.494 4.470 0.002 0.000 0.231 9 S C 0.951 175.576 174.600 0.041 0.000 0.996 9 S CA 0.762 58.990 58.200 0.047 0.000 0.942 9 S CB -0.217 63.005 63.200 0.038 0.000 0.768 9 S HN 0.618 nan 8.310 nan 0.000 0.520 10 S N -0.101 115.623 115.700 0.039 0.000 2.546 10 S HA 0.706 5.177 4.470 0.002 0.000 0.272 10 S C -1.543 173.090 174.600 0.056 0.000 1.140 10 S CA -0.748 57.477 58.200 0.042 0.000 0.920 10 S CB 1.277 64.479 63.200 0.003 0.000 1.083 10 S HN 0.294 nan 8.310 nan 0.000 0.476 11 L N 3.780 125.058 121.223 0.090 0.000 2.455 11 L HA 0.800 5.142 4.340 0.002 0.000 0.264 11 L C -0.815 176.152 176.870 0.161 0.000 0.968 11 L CA -0.266 54.634 54.840 0.100 0.000 0.827 11 L CB 2.175 44.282 42.059 0.079 0.000 1.317 11 L HN 0.764 nan 8.230 nan 0.000 0.407 12 S N 3.523 119.324 115.700 0.169 0.000 2.454 12 S HA 0.992 5.463 4.470 0.002 0.000 0.306 12 S C -0.558 174.165 174.600 0.205 0.000 1.100 12 S CA -0.066 58.281 58.200 0.245 0.000 1.087 12 S CB 1.928 65.320 63.200 0.320 0.000 1.019 12 S HN 1.058 nan 8.310 nan 0.000 0.480 13 A N 2.232 125.209 122.820 0.261 0.000 2.581 13 A HA 0.888 5.209 4.320 0.002 0.000 0.290 13 A C -0.533 177.245 177.584 0.324 0.000 1.119 13 A CA -0.882 51.290 52.037 0.226 0.000 0.670 13 A CB 1.091 20.181 19.000 0.150 0.000 1.280 13 A HN 0.873 nan 8.150 nan 0.000 0.425 14 S N -0.974 114.863 115.700 0.228 0.000 2.689 14 S HA 0.639 5.110 4.470 0.002 0.000 0.306 14 S C -0.295 174.436 174.600 0.218 0.000 1.104 14 S CA -0.616 57.736 58.200 0.254 0.000 0.973 14 S CB 1.593 64.862 63.200 0.114 0.000 1.121 14 S HN 0.844 nan 8.310 nan 0.000 0.523 15 V N 1.778 121.829 119.914 0.227 0.000 2.585 15 V HA 0.436 4.557 4.120 0.002 0.000 0.296 15 V C 1.399 177.505 176.094 0.021 0.000 1.035 15 V CA 1.509 63.864 62.300 0.092 0.000 1.084 15 V CB -0.044 31.850 31.823 0.119 0.000 0.953 15 V HN 1.316 nan 8.190 nan 0.000 0.483 16 G N 3.797 112.574 108.800 -0.038 0.000 2.194 16 G HA2 -0.177 3.784 3.960 0.002 0.000 0.236 16 G HA3 -0.177 3.784 3.960 0.002 0.000 0.236 16 G C -0.082 174.784 174.900 -0.056 0.000 0.987 16 G CA -0.004 45.069 45.100 -0.045 0.000 0.635 16 G HN 0.671 nan 8.290 nan 0.000 0.520 17 D N -0.037 120.330 120.400 -0.055 0.000 2.344 17 D HA 0.504 5.145 4.640 0.002 0.000 0.244 17 D C 0.743 176.983 176.300 -0.100 0.000 1.134 17 D CA -0.117 53.849 54.000 -0.057 0.000 0.930 17 D CB 0.635 41.420 40.800 -0.026 0.000 1.175 17 D HN 0.386 nan 8.370 nan 0.000 0.437 18 R N 1.667 122.113 120.500 -0.090 0.000 2.246 18 R HA 0.459 4.800 4.340 0.002 0.000 0.332 18 R C -0.706 175.526 176.300 -0.114 0.000 0.974 18 R CA -0.539 55.491 56.100 -0.116 0.000 0.837 18 R CB 0.050 30.292 30.300 -0.095 0.000 1.145 18 R HN 0.542 nan 8.270 nan 0.000 0.467 19 I N 0.769 121.245 120.570 -0.156 0.000 2.603 19 I HA 0.619 4.790 4.170 0.002 0.000 0.300 19 I C -0.618 175.389 176.117 -0.183 0.000 1.017 19 I CA -0.727 60.484 61.300 -0.149 0.000 1.098 19 I CB 2.472 40.379 38.000 -0.155 0.000 1.279 19 I HN 0.552 nan 8.210 nan 0.000 0.437 20 T N 3.356 117.821 114.554 -0.147 0.000 2.861 20 T HA 0.736 5.087 4.350 0.002 0.000 0.287 20 T C -0.652 173.965 174.700 -0.139 0.000 1.003 20 T CA -0.555 61.450 62.100 -0.159 0.000 0.977 20 T CB 1.497 70.304 68.868 -0.102 0.000 0.996 20 T HN 0.577 nan 8.240 nan 0.000 0.448 21 I N 2.111 122.564 120.570 -0.195 0.000 2.465 21 I HA 0.448 4.619 4.170 0.002 0.000 0.291 21 I C 0.257 176.405 176.117 0.053 0.000 1.014 21 I CA -0.740 60.505 61.300 -0.093 0.000 1.093 21 I CB 2.386 40.288 38.000 -0.165 0.000 1.267 21 I HN 0.667 nan 8.210 nan 0.000 0.431 22 T N 4.875 119.549 114.554 0.201 0.000 2.895 22 T HA 0.447 4.798 4.350 0.002 0.000 0.283 22 T C -1.259 173.690 174.700 0.414 0.000 1.014 22 T CA -0.315 61.970 62.100 0.308 0.000 1.037 22 T CB 1.070 70.041 68.868 0.172 0.000 1.006 22 T HN 0.692 nan 8.240 nan 0.000 0.468 23 c N 5.730 124.598 118.600 0.446 0.000 2.397 23 c HA 0.769 5.341 4.570 0.002 0.000 0.325 23 c C -0.505 173.753 174.090 0.280 0.000 1.201 23 c CA -0.779 55.706 56.329 0.261 0.000 1.377 23 c CB 0.207 42.696 42.510 -0.035 0.000 2.038 23 c HN 1.047 nan 8.230 nan 0.000 0.457 24 R N 4.314 124.931 120.500 0.195 0.000 2.437 24 R HA 0.745 5.086 4.340 0.002 0.000 0.310 24 R C -0.471 175.922 176.300 0.155 0.000 0.955 24 R CA -0.135 56.077 56.100 0.187 0.000 0.851 24 R CB 1.518 31.894 30.300 0.127 0.000 1.161 24 R HN 0.900 nan 8.270 nan 0.000 0.446 25 A N 2.217 125.151 122.820 0.190 0.000 2.306 25 A HA 0.269 4.590 4.320 0.002 0.000 0.314 25 A C 0.966 178.623 177.584 0.121 0.000 1.164 25 A CA -0.362 51.767 52.037 0.153 0.000 0.822 25 A CB 1.180 20.303 19.000 0.204 0.000 1.130 25 A HN 0.983 nan 8.150 nan 0.000 0.496 26 S N 1.413 117.169 115.700 0.093 0.000 2.419 26 S HA -0.041 4.430 4.470 0.002 0.000 0.233 26 S C 0.662 175.304 174.600 0.070 0.000 1.016 26 S CA 0.957 59.196 58.200 0.066 0.000 0.974 26 S CB -0.117 63.107 63.200 0.040 0.000 0.786 26 S HN 0.705 nan 8.310 nan 0.000 0.492 27 Q N -0.009 119.857 119.800 0.111 0.000 2.456 27 Q HA 0.556 4.898 4.340 0.002 0.000 0.283 27 Q C -0.337 175.803 176.000 0.235 0.000 1.084 27 Q CA -0.388 55.503 55.803 0.148 0.000 0.801 27 Q CB 1.674 30.478 28.738 0.111 0.000 1.434 27 Q HN 0.333 nan 8.270 nan 0.000 0.419 28 G N 0.336 109.263 108.800 0.212 0.000 2.254 28 G HA2 0.271 4.233 3.960 0.002 0.000 0.253 28 G HA3 0.271 4.233 3.960 0.002 0.000 0.253 28 G C 0.619 175.603 174.900 0.140 0.000 1.246 28 G CA -0.003 45.189 45.100 0.154 0.000 0.946 28 G HN 0.381 nan 8.290 nan 0.000 0.474 29 V N 0.944 120.899 119.914 0.068 0.000 3.121 29 V HA 0.320 4.441 4.120 0.002 0.000 0.344 29 V C 1.211 177.100 176.094 -0.342 0.000 1.390 29 V CA 0.765 62.981 62.300 -0.140 0.000 1.177 29 V CB -1.488 30.350 31.823 0.025 0.000 1.163 29 V HN 1.517 nan 8.190 nan 0.000 0.484 30 T N -0.513 113.867 114.554 -0.291 0.000 14.090 30 T HA -0.386 3.965 4.350 0.002 0.000 0.418 30 T C 1.141 175.854 174.700 0.022 0.000 1.441 30 T CA 2.376 64.348 62.100 -0.212 0.000 2.331 30 T CB -2.345 66.288 68.868 -0.390 0.000 2.757 30 T HN 1.912 nan 8.240 nan 0.000 0.287 31 S N 1.149 116.842 115.700 -0.010 0.000 2.557 31 S HA 0.625 5.097 4.470 0.002 0.000 0.223 31 S C 1.048 175.645 174.600 -0.005 0.000 0.969 31 S CA 0.359 58.612 58.200 0.089 0.000 0.927 31 S CB 0.134 63.361 63.200 0.045 0.000 0.806 31 S HN 1.572 nan 8.310 nan 0.000 0.489 32 A N 1.795 124.557 122.820 -0.097 0.000 3.026 32 A HA 0.643 4.964 4.320 0.002 0.000 0.272 32 A C -0.311 177.101 177.584 -0.287 0.000 1.782 32 A CA -0.293 51.649 52.037 -0.158 0.000 1.451 32 A CB -0.814 18.106 19.000 -0.134 0.000 1.081 32 A HN 0.676 nan 8.150 nan 0.000 0.611 33 L N 1.119 122.143 121.223 -0.333 0.000 2.455 33 L HA 0.784 5.125 4.340 0.002 0.000 0.264 33 L C -0.392 176.252 176.870 -0.376 0.000 0.968 33 L CA -0.149 54.372 54.840 -0.531 0.000 0.827 33 L CB 2.035 43.432 42.059 -1.103 0.000 1.317 33 L HN 0.443 nan 8.230 nan 0.000 0.407 34 A N 3.237 125.818 122.820 -0.398 0.000 2.380 34 A HA 0.809 5.130 4.320 0.002 0.000 0.315 34 A C -2.134 175.182 177.584 -0.446 0.000 1.101 34 A CA -0.415 51.424 52.037 -0.331 0.000 0.771 34 A CB 0.931 19.750 19.000 -0.301 0.000 1.287 34 A HN 0.715 nan 8.150 nan 0.000 0.436 35 W N 0.394 121.497 121.300 -0.327 0.000 2.632 35 W HA 0.666 5.327 4.660 0.002 0.000 0.328 35 W C -1.196 175.119 176.519 -0.340 0.000 1.044 35 W CA 0.064 57.316 57.345 -0.154 0.000 1.225 35 W CB 1.612 31.066 29.460 -0.010 0.000 1.396 35 W HN 0.618 nan 8.180 nan 0.000 0.499 36 Y N 1.358 121.930 120.300 0.453 0.000 2.499 36 Y HA 0.554 5.105 4.550 0.002 0.000 0.347 36 Y C -0.063 175.982 175.900 0.242 0.000 0.987 36 Y CA -1.654 56.619 58.100 0.288 0.000 1.044 36 Y CB 1.973 40.587 38.460 0.257 0.000 1.245 36 Y HN 0.267 nan 8.280 nan 0.000 0.461 37 R N 2.192 122.801 120.500 0.182 0.000 2.494 37 R HA 0.451 4.792 4.340 0.002 0.000 0.305 37 R C -1.435 174.830 176.300 -0.057 0.000 0.959 37 R CA -0.658 55.329 56.100 -0.188 0.000 0.864 37 R CB 1.440 31.598 30.300 -0.237 0.000 1.159 37 R HN 0.889 nan 8.270 nan 0.000 0.446 38 Q N 4.169 123.911 119.800 -0.095 0.000 2.309 38 Q HA 0.291 4.632 4.340 0.002 0.000 0.270 38 Q C -1.241 174.749 176.000 -0.017 0.000 1.023 38 Q CA -0.738 55.074 55.803 0.014 0.000 0.758 38 Q CB 1.517 30.340 28.738 0.141 0.000 1.247 38 Q HN 0.497 nan 8.270 nan 0.000 0.455 39 K N 4.038 124.439 120.400 0.002 0.000 2.144 39 K HA 0.403 4.724 4.320 0.002 0.000 0.270 39 K C -2.464 174.159 176.600 0.038 0.000 1.005 39 K CA -1.874 54.428 56.287 0.026 0.000 0.932 39 K CB 0.810 33.330 32.500 0.033 0.000 1.021 39 K HN 0.422 nan 8.250 nan 0.000 0.462 40 P HA -0.060 nan 4.420 nan 0.000 0.261 40 P C 0.367 177.688 177.300 0.034 0.000 1.183 40 P CA 0.945 64.074 63.100 0.049 0.000 0.761 40 P CB 0.399 32.133 31.700 0.057 0.000 0.785 41 G N 1.665 110.481 108.800 0.026 0.000 2.143 41 G HA2 -0.211 3.750 3.960 0.002 0.000 0.248 41 G HA3 -0.211 3.750 3.960 0.002 0.000 0.248 41 G C 0.285 175.190 174.900 0.009 0.000 0.991 41 G CA 0.041 45.150 45.100 0.015 0.000 0.689 41 G HN 0.588 nan 8.290 nan 0.000 0.522 42 S N 0.623 116.328 115.700 0.009 0.000 2.599 42 S HA 0.801 5.272 4.470 0.002 0.000 0.294 42 S C -2.345 172.250 174.600 -0.008 0.000 1.094 42 S CA -0.846 57.356 58.200 0.004 0.000 0.931 42 S CB 2.954 66.162 63.200 0.014 0.000 1.093 42 S HN 0.278 nan 8.310 nan 0.000 0.488 43 P HA 0.415 nan 4.420 nan 0.000 0.276 43 P C -2.882 174.405 177.300 -0.021 0.000 1.252 43 P CA -1.681 61.396 63.100 -0.037 0.000 0.802 43 P CB -0.724 30.957 31.700 -0.032 0.000 1.035 44 P HA 0.174 nan 4.420 nan 0.000 0.271 44 P C -0.483 176.882 177.300 0.108 0.000 1.218 44 P CA 0.236 63.344 63.100 0.013 0.000 0.780 44 P CB 0.391 32.002 31.700 -0.149 0.000 0.901 45 Q N 2.158 122.066 119.800 0.180 0.000 2.340 45 Q HA 0.409 4.750 4.340 0.002 0.000 0.268 45 Q C -1.205 174.931 176.000 0.226 0.000 1.031 45 Q CA -1.084 54.815 55.803 0.159 0.000 0.804 45 Q CB 1.182 29.951 28.738 0.051 0.000 1.286 45 Q HN 0.250 nan 8.270 nan 0.000 0.448 46 L N 4.805 126.145 121.223 0.195 0.000 2.455 46 L HA 0.092 4.433 4.340 0.002 0.000 0.272 46 L C -0.426 176.404 176.870 -0.067 0.000 1.174 46 L CA 0.889 55.731 54.840 0.003 0.000 0.869 46 L CB 0.431 42.504 42.059 0.024 0.000 1.130 46 L HN 0.925 nan 8.230 nan 0.000 0.474 47 L N 4.941 126.087 121.223 -0.128 0.000 2.541 47 L HA 0.327 4.668 4.340 0.002 0.000 0.187 47 L C -0.130 176.714 176.870 -0.044 0.000 1.098 47 L CA -0.100 54.644 54.840 -0.160 0.000 0.846 47 L CB 0.083 42.000 42.059 -0.237 0.000 1.151 47 L HN 0.408 nan 8.230 nan 0.000 0.492 48 I N -0.030 120.548 120.570 0.013 0.000 2.545 48 I HA 0.295 4.467 4.170 0.002 0.000 0.292 48 I C -0.983 175.172 176.117 0.063 0.000 1.040 48 I CA -0.718 60.613 61.300 0.052 0.000 1.068 48 I CB 1.634 39.726 38.000 0.154 0.000 1.251 48 I HN 0.050 nan 8.210 nan 0.000 0.424 49 Y N 1.329 121.611 120.300 -0.030 0.000 2.562 49 Y HA 0.596 5.147 4.550 0.002 0.000 0.343 49 Y C 0.301 176.185 175.900 -0.027 0.000 1.025 49 Y CA -1.381 56.680 58.100 -0.065 0.000 1.082 49 Y CB 0.842 39.264 38.460 -0.063 0.000 1.264 49 Y HN 0.678 nan 8.280 nan 0.000 0.478 50 D N 1.416 121.874 120.400 0.097 0.000 2.708 50 D HA -0.267 4.375 4.640 0.002 0.000 0.236 50 D C 1.019 177.312 176.300 -0.011 0.000 1.146 50 D CA 1.838 55.853 54.000 0.026 0.000 0.662 50 D CB -1.100 39.748 40.800 0.080 0.000 1.059 50 D HN 1.644 nan 8.370 nan 0.000 0.428 51 A N -1.267 121.564 122.820 0.019 0.000 2.617 51 A HA -0.379 3.943 4.320 0.002 0.000 0.236 51 A C 1.864 179.543 177.584 0.159 0.000 0.514 51 A CA 3.188 55.318 52.037 0.155 0.000 1.126 51 A CB -2.134 17.045 19.000 0.299 0.000 1.393 51 A HN 1.531 nan 8.150 nan 0.000 0.693 52 S N -2.109 113.602 115.700 0.020 0.000 2.679 52 S HA 0.480 4.951 4.470 0.002 0.000 0.258 52 S C 0.372 174.890 174.600 -0.138 0.000 1.068 52 S CA 0.986 59.173 58.200 -0.021 0.000 1.115 52 S CB 0.066 63.260 63.200 -0.010 0.000 1.078 52 S HN 1.078 nan 8.310 nan 0.000 0.603 53 S N 2.827 118.334 115.700 -0.321 0.000 2.488 53 S HA 0.335 4.807 4.470 0.002 0.000 0.278 53 S C -0.175 174.116 174.600 -0.514 0.000 1.259 53 S CA -0.476 57.384 58.200 -0.566 0.000 1.061 53 S CB 0.479 62.997 63.200 -1.136 0.000 0.910 53 S HN 0.516 nan 8.310 nan 0.000 0.491 54 L N 3.403 124.483 121.223 -0.237 0.000 2.361 54 L HA 0.197 4.538 4.340 0.002 0.000 0.278 54 L C 0.590 177.487 176.870 0.045 0.000 1.113 54 L CA -0.311 54.489 54.840 -0.068 0.000 0.849 54 L CB 0.647 42.703 42.059 -0.006 0.000 1.155 54 L HN 0.636 nan 8.230 nan 0.000 0.452 55 E N 3.258 123.541 120.200 0.138 0.000 2.392 55 E HA 0.032 4.383 4.350 0.002 0.000 0.264 55 E C -0.404 176.276 176.600 0.134 0.000 1.024 55 E CA -0.026 56.524 56.400 0.250 0.000 0.903 55 E CB 0.877 30.689 29.700 0.187 0.000 0.963 55 E HN 0.507 nan 8.360 nan 0.000 0.432 56 S N 3.150 118.927 115.700 0.127 0.000 2.544 56 S HA 0.374 4.845 4.470 0.002 0.000 0.290 56 S C 1.066 175.698 174.600 0.053 0.000 1.276 56 S CA 0.553 58.799 58.200 0.077 0.000 1.075 56 S CB 0.346 63.583 63.200 0.061 0.000 0.849 56 S HN 0.895 nan 8.310 nan 0.000 0.494 57 G N 2.000 110.829 108.800 0.049 0.000 2.195 57 G HA2 -0.239 3.722 3.960 0.002 0.000 0.246 57 G HA3 -0.239 3.722 3.960 0.002 0.000 0.246 57 G C 0.099 175.025 174.900 0.044 0.000 0.984 57 G CA -0.066 45.059 45.100 0.041 0.000 0.633 57 G HN 0.706 nan 8.290 nan 0.000 0.525 58 V N 3.671 123.611 119.914 0.044 0.000 2.498 58 V HA 0.456 4.577 4.120 0.002 0.000 0.279 58 V C -1.075 175.087 176.094 0.112 0.000 1.048 58 V CA -1.326 60.997 62.300 0.037 0.000 0.967 58 V CB 1.302 33.108 31.823 -0.029 0.000 0.988 58 V HN 0.253 nan 8.190 nan 0.000 0.473 59 P HA 0.005 nan 4.420 nan 0.000 0.266 59 P C 0.917 178.354 177.300 0.227 0.000 1.195 59 P CA 0.253 63.480 63.100 0.212 0.000 0.768 59 P CB 0.696 32.542 31.700 0.243 0.000 0.838 60 S N 2.459 118.224 115.700 0.108 0.000 2.440 60 S HA -0.195 4.276 4.470 0.002 0.000 0.240 60 S C 1.695 176.304 174.600 0.016 0.000 1.014 60 S CA 1.335 59.571 58.200 0.059 0.000 0.980 60 S CB -0.478 62.736 63.200 0.022 0.000 0.775 60 S HN 0.578 nan 8.310 nan 0.000 0.499 61 R N -0.766 119.708 120.500 -0.043 0.000 2.237 61 R HA 0.040 4.381 4.340 0.002 0.000 0.219 61 R C -0.196 175.918 176.300 -0.311 0.000 1.080 61 R CA 0.549 56.522 56.100 -0.211 0.000 0.995 61 R CB -0.536 29.567 30.300 -0.328 0.000 0.875 61 R HN 0.351 nan 8.270 nan 0.000 0.462 62 F N 1.865 121.775 119.950 -0.066 0.000 2.394 62 F HA 0.316 4.844 4.527 0.002 0.000 0.340 62 F C 0.386 176.127 175.800 -0.099 0.000 1.105 62 F CA -0.319 57.626 58.000 -0.092 0.000 1.124 62 F CB 1.721 40.690 39.000 -0.051 0.000 1.145 62 F HN 0.078 nan 8.300 nan 0.000 0.505 63 S N 1.418 117.138 115.700 0.033 0.000 2.533 63 S HA 0.844 5.315 4.470 0.002 0.000 0.271 63 S C -0.853 173.694 174.600 -0.088 0.000 1.143 63 S CA -0.830 57.355 58.200 -0.024 0.000 0.891 63 S CB 1.510 64.683 63.200 -0.046 0.000 1.105 63 S HN 0.966 nan 8.310 nan 0.000 0.468 64 G N 0.711 109.485 108.800 -0.045 0.000 2.482 64 G HA2 0.760 4.721 3.960 0.002 0.000 0.317 64 G HA3 0.760 4.721 3.960 0.002 0.000 0.317 64 G C -0.632 174.307 174.900 0.063 0.000 1.241 64 G CA -0.460 44.636 45.100 -0.007 0.000 0.967 64 G HN 1.610 nan 8.290 nan 0.000 0.482 65 S N -0.524 115.246 115.700 0.116 0.000 2.651 65 S HA 0.948 5.420 4.470 0.002 0.000 0.279 65 S C -0.041 174.637 174.600 0.129 0.000 1.148 65 S CA 0.013 58.266 58.200 0.088 0.000 0.837 65 S CB 1.723 64.933 63.200 0.017 0.000 1.138 65 S HN 2.653 nan 8.310 nan 0.000 0.478 66 G N 0.208 109.015 108.800 0.012 0.000 2.629 66 G HA2 0.425 4.386 3.960 0.002 0.000 0.686 66 G HA3 0.425 4.386 3.960 0.002 0.000 0.686 66 G C -0.549 174.177 174.900 -0.291 0.000 1.232 66 G CA -0.245 44.747 45.100 -0.179 0.000 0.803 66 G HN 2.273 nan 8.290 nan 0.000 0.638 67 S N -0.352 115.012 115.700 -0.560 0.000 2.570 67 S HA 0.995 5.466 4.470 0.002 0.000 0.270 67 S C 1.053 175.340 174.600 -0.520 0.000 1.149 67 S CA 0.651 58.603 58.200 -0.413 0.000 0.837 67 S CB 1.574 64.692 63.200 -0.137 0.000 1.124 67 S HN 3.034 nan 8.310 nan 0.000 0.465 68 G N 1.768 110.449 108.800 -0.198 0.000 4.026 68 G HA2 -0.372 3.589 3.960 0.002 0.000 0.309 68 G HA3 -0.372 3.589 3.960 0.002 0.000 0.309 68 G C 0.933 175.843 174.900 0.017 0.000 1.411 68 G CA 1.530 46.579 45.100 -0.085 0.000 1.037 68 G HN 2.135 nan 8.290 nan 0.000 0.687 69 T N -1.749 112.740 114.554 -0.109 0.000 2.959 69 T HA 0.531 4.882 4.350 0.002 0.000 0.254 69 T C 0.511 175.198 174.700 -0.021 0.000 1.003 69 T CA 1.336 63.459 62.100 0.039 0.000 0.950 69 T CB 1.042 69.931 68.868 0.035 0.000 1.090 69 T HN 0.696 nan 8.240 nan 0.000 0.503 70 E N 0.570 120.574 120.200 -0.328 0.000 2.155 70 E HA 0.599 4.950 4.350 0.002 0.000 0.264 70 E C -1.792 174.510 176.600 -0.496 0.000 0.886 70 E CA -0.925 55.338 56.400 -0.228 0.000 0.752 70 E CB 0.614 30.229 29.700 -0.142 0.000 1.133 70 E HN 0.324 nan 8.360 nan 0.000 0.414 71 F N 1.860 121.884 119.950 0.124 0.000 2.565 71 F HA 0.557 5.085 4.527 0.002 0.000 0.313 71 F C 0.047 176.059 175.800 0.353 0.000 1.091 71 F CA -0.755 57.377 58.000 0.220 0.000 0.915 71 F CB 2.449 41.580 39.000 0.218 0.000 1.208 71 F HN 0.327 nan 8.300 nan 0.000 0.453 72 T N 0.719 115.549 114.554 0.461 0.000 2.900 72 T HA 0.755 5.106 4.350 0.002 0.000 0.295 72 T C -1.628 173.009 174.700 -0.104 0.000 1.044 72 T CA -0.775 61.450 62.100 0.210 0.000 0.995 72 T CB 1.891 70.787 68.868 0.048 0.000 1.072 72 T HN 0.563 nan 8.240 nan 0.000 0.473 73 L N 2.539 123.399 121.223 -0.605 0.000 2.333 73 L HA 0.789 5.130 4.340 0.002 0.000 0.280 73 L C -0.131 176.433 176.870 -0.510 0.000 1.004 73 L CA -0.019 54.268 54.840 -0.922 0.000 0.820 73 L CB 1.955 42.947 42.059 -1.779 0.000 1.247 73 L HN 1.117 nan 8.230 nan 0.000 0.416 74 T N 4.110 118.460 114.554 -0.340 0.000 2.841 74 T HA 0.736 5.088 4.350 0.002 0.000 0.283 74 T C -0.730 173.802 174.700 -0.280 0.000 1.000 74 T CA -0.468 61.471 62.100 -0.269 0.000 0.977 74 T CB 0.926 69.683 68.868 -0.184 0.000 0.979 74 T HN 0.366 nan 8.240 nan 0.000 0.446 75 I N 4.420 124.790 120.570 -0.334 0.000 2.382 75 I HA 0.361 4.532 4.170 0.002 0.000 0.285 75 I C 0.561 176.478 176.117 -0.333 0.000 1.007 75 I CA -0.402 60.625 61.300 -0.455 0.000 1.142 75 I CB 1.776 39.436 38.000 -0.567 0.000 1.289 75 I HN 0.813 nan 8.210 nan 0.000 0.453 76 S N 3.422 118.945 115.700 -0.295 0.000 2.513 76 S HA 0.509 4.980 4.470 0.002 0.000 0.276 76 S C 0.131 174.600 174.600 -0.217 0.000 1.254 76 S CA -0.398 57.679 58.200 -0.206 0.000 1.053 76 S CB 0.517 63.623 63.200 -0.156 0.000 0.958 76 S HN 0.747 nan 8.310 nan 0.000 0.491 77 T N 2.661 117.112 114.554 -0.172 0.000 2.553 77 T HA -0.175 4.176 4.350 0.002 0.000 0.502 77 T C -0.271 174.307 174.700 -0.203 0.000 0.809 77 T CA 0.003 62.011 62.100 -0.152 0.000 2.657 77 T CB -1.601 67.197 68.868 -0.116 0.000 1.692 77 T HN 0.866 nan 8.240 nan 0.000 0.515 78 L N 3.570 124.666 121.223 -0.212 0.000 2.513 78 L HA 0.300 4.641 4.340 0.002 0.000 0.272 78 L C 0.928 177.652 176.870 -0.244 0.000 1.187 78 L CA 0.687 55.358 54.840 -0.281 0.000 0.895 78 L CB 0.395 42.271 42.059 -0.305 0.000 1.147 78 L HN 0.390 nan 8.230 nan 0.000 0.483 79 R N 6.447 126.799 120.500 -0.245 0.000 2.596 79 R HA 0.393 4.734 4.340 0.002 0.000 0.267 79 R C -1.642 174.550 176.300 -0.180 0.000 1.026 79 R CA -2.070 53.944 56.100 -0.144 0.000 1.087 79 R CB 0.275 30.529 30.300 -0.076 0.000 1.132 79 R HN 0.424 nan 8.270 nan 0.000 0.531 80 P HA -0.156 nan 4.420 nan 0.000 0.219 80 P C 0.560 177.958 177.300 0.163 0.000 1.146 80 P CA 1.276 64.469 63.100 0.155 0.000 0.808 80 P CB 0.277 32.093 31.700 0.193 0.000 0.779 81 E N -0.295 119.953 120.200 0.079 0.000 2.502 81 E HA -0.086 4.266 4.350 0.002 0.000 0.194 81 E C 0.447 177.114 176.600 0.112 0.000 1.062 81 E CA 0.553 57.019 56.400 0.109 0.000 0.867 81 E CB -0.606 29.155 29.700 0.102 0.000 0.888 81 E HN 0.227 nan 8.360 nan 0.000 0.510 82 D N 0.440 120.846 120.400 0.009 0.000 2.350 82 D HA 0.040 4.681 4.640 0.002 0.000 0.213 82 D C -0.353 175.997 176.300 0.084 0.000 1.031 82 D CA 0.085 54.134 54.000 0.082 0.000 0.861 82 D CB -0.198 40.573 40.800 -0.048 0.000 0.926 82 D HN 0.103 nan 8.370 nan 0.000 0.520 83 F N 1.520 121.580 119.950 0.183 0.000 2.494 83 F HA 0.426 4.954 4.527 0.002 0.000 0.351 83 F C 0.914 176.799 175.800 0.142 0.000 1.205 83 F CA -0.401 57.698 58.000 0.165 0.000 1.125 83 F CB 0.043 39.108 39.000 0.108 0.000 1.268 83 F HN -0.157 nan 8.300 nan 0.000 0.593 84 A N 1.515 124.519 122.820 0.306 0.000 2.806 84 A HA 0.801 5.122 4.320 0.002 0.000 0.310 84 A C -0.804 176.825 177.584 0.074 0.000 1.169 84 A CA -0.788 51.319 52.037 0.116 0.000 0.621 84 A CB 0.730 19.693 19.000 -0.062 0.000 1.412 84 A HN 0.229 nan 8.150 nan 0.000 0.576 85 T N 0.623 115.122 114.554 -0.092 0.000 2.823 85 T HA 0.656 5.007 4.350 0.002 0.000 0.279 85 T C -1.551 172.956 174.700 -0.322 0.000 0.998 85 T CA 0.195 62.236 62.100 -0.098 0.000 0.994 85 T CB 0.592 69.420 68.868 -0.066 0.000 0.960 85 T HN 0.351 nan 8.240 nan 0.000 0.448 86 Y N 1.285 121.548 120.300 -0.063 0.000 2.429 86 Y HA 0.611 5.162 4.550 0.002 0.000 0.342 86 Y C -0.614 175.265 175.900 -0.034 0.000 1.004 86 Y CA -0.994 57.163 58.100 0.096 0.000 1.075 86 Y CB 1.402 39.980 38.460 0.197 0.000 1.214 86 Y HN 0.594 nan 8.280 nan 0.000 0.455 87 Y N 1.041 121.640 120.300 0.499 0.000 2.512 87 Y HA 0.577 5.128 4.550 0.002 0.000 0.348 87 Y C -0.260 175.873 175.900 0.388 0.000 0.990 87 Y CA -1.346 56.999 58.100 0.408 0.000 1.033 87 Y CB 1.666 40.320 38.460 0.323 0.000 1.259 87 Y HN 0.750 nan 8.280 nan 0.000 0.461 88 c N 1.108 119.841 118.600 0.220 0.000 2.454 88 c HA 0.828 5.399 4.570 0.002 0.000 0.336 88 c C -0.700 173.343 174.090 -0.078 0.000 1.189 88 c CA -0.735 55.397 56.329 -0.328 0.000 1.877 88 c CB 1.254 43.155 42.510 -1.015 0.000 2.348 88 c HN 0.903 nan 8.230 nan 0.000 0.508 89 Q N 1.439 121.101 119.800 -0.229 0.000 2.305 89 Q HA 0.343 4.684 4.340 0.002 0.000 0.271 89 Q C -1.342 174.412 176.000 -0.409 0.000 1.046 89 Q CA -0.163 55.424 55.803 -0.359 0.000 0.798 89 Q CB 1.938 30.409 28.738 -0.445 0.000 1.286 89 Q HN 0.913 nan 8.270 nan 0.000 0.435 90 Q N 4.085 123.657 119.800 -0.380 0.000 2.257 90 Q HA 0.281 4.622 4.340 0.002 0.000 0.255 90 Q C -1.117 174.678 176.000 -0.342 0.000 0.920 90 Q CA -0.134 55.480 55.803 -0.313 0.000 0.927 90 Q CB 1.096 29.738 28.738 -0.160 0.000 1.229 90 Q HN 0.774 nan 8.270 nan 0.000 0.433 91 L N 3.933 124.925 121.223 -0.386 0.000 3.366 91 L HA 0.190 4.531 4.340 0.002 0.000 0.304 91 L C 0.678 177.295 176.870 -0.422 0.000 1.292 91 L CA -0.003 54.448 54.840 -0.649 0.000 1.012 91 L CB 0.162 41.788 42.059 -0.721 0.000 1.414 91 L HN 0.692 nan 8.230 nan 0.000 0.603 92 H N -0.202 118.639 119.070 -0.383 0.000 2.486 92 H HA 0.318 4.875 4.556 0.002 0.000 0.287 92 H C -0.123 174.871 175.328 -0.556 0.000 1.010 92 H CA 0.623 56.379 56.048 -0.486 0.000 1.324 92 H CB 0.408 29.812 29.762 -0.595 0.000 1.446 92 H HN 0.098 nan 8.280 nan 0.000 0.537 93 F N -0.763 119.084 119.950 -0.173 0.000 2.577 93 F HA 0.340 4.868 4.527 0.002 0.000 0.318 93 F C -0.931 174.806 175.800 -0.105 0.000 1.065 93 F CA -1.186 56.711 58.000 -0.171 0.000 0.929 93 F CB 1.463 40.441 39.000 -0.037 0.000 1.237 93 F HN -0.149 nan 8.300 nan 0.000 0.468 94 Y N 2.419 122.859 120.300 0.232 0.000 2.320 94 Y HA 0.360 4.912 4.550 0.002 0.000 0.334 94 Y C -1.675 174.259 175.900 0.057 0.000 1.055 94 Y CA -1.980 56.161 58.100 0.069 0.000 1.143 94 Y CB 0.677 39.121 38.460 -0.027 0.000 1.193 94 Y HN 0.297 nan 8.280 nan 0.000 0.477 95 P HA 0.087 nan 4.420 nan 0.000 0.275 95 P C -1.037 176.376 177.300 0.189 0.000 1.228 95 P CA -0.327 62.873 63.100 0.167 0.000 0.786 95 P CB 0.742 32.502 31.700 0.100 0.000 0.927 96 H N 0.484 119.595 119.070 0.068 0.000 3.220 96 H HA 0.096 4.653 4.556 0.002 0.000 0.225 96 H C 0.743 175.947 175.328 -0.206 0.000 1.869 96 H CA -0.591 55.402 56.048 -0.093 0.000 1.428 96 H CB -0.440 29.246 29.762 -0.127 0.000 1.792 96 H HN 0.459 nan 8.280 nan 0.000 0.595 97 T N -0.633 113.921 114.554 -0.000 0.000 2.946 97 T HA -0.002 4.349 4.350 0.002 0.000 0.311 97 T C 0.026 174.627 174.700 -0.165 0.000 1.063 97 T CA -0.176 61.918 62.100 -0.011 0.000 1.139 97 T CB 0.496 69.395 68.868 0.051 0.000 0.994 97 T HN 0.143 nan 8.240 nan 0.000 0.547 98 F N 0.776 120.741 119.950 0.025 0.000 2.470 98 F HA 0.634 5.162 4.527 0.002 0.000 0.329 98 F C 1.266 177.107 175.800 0.069 0.000 1.072 98 F CA -0.529 57.486 58.000 0.025 0.000 0.989 98 F CB 1.459 40.443 39.000 -0.028 0.000 1.193 98 F HN 0.974 nan 8.300 nan 0.000 0.481 99 G N 0.010 108.999 108.800 0.315 0.000 2.580 99 G HA2 0.385 4.346 3.960 0.002 0.000 0.278 99 G HA3 0.385 4.346 3.960 0.002 0.000 0.278 99 G C 0.938 176.030 174.900 0.319 0.000 1.212 99 G CA -0.299 44.943 45.100 0.236 0.000 0.939 99 G HN 0.911 nan 8.290 nan 0.000 0.513 100 G N -1.397 107.532 108.800 0.216 0.000 2.598 100 G HA2 0.453 4.414 3.960 0.002 0.000 0.215 100 G HA3 0.453 4.414 3.960 0.002 0.000 0.215 100 G C 1.011 176.004 174.900 0.156 0.000 1.131 100 G CA 0.999 46.218 45.100 0.198 0.000 0.785 100 G HN 1.982 nan 8.290 nan 0.000 0.539 101 G N -1.324 107.503 108.800 0.045 0.000 2.692 101 G HA2 0.325 4.286 3.960 0.002 0.000 0.686 101 G HA3 0.325 4.286 3.960 0.002 0.000 0.686 101 G C -0.273 174.561 174.900 -0.110 0.000 1.243 101 G CA -0.110 44.778 45.100 -0.354 0.000 0.782 101 G HN 1.363 nan 8.290 nan 0.000 0.625 102 T N -1.629 112.880 114.554 -0.076 0.000 2.881 102 T HA 0.684 5.035 4.350 0.002 0.000 0.291 102 T C -0.076 174.690 174.700 0.110 0.000 0.990 102 T CA -0.578 61.562 62.100 0.067 0.000 0.976 102 T CB 1.890 70.845 68.868 0.145 0.000 0.970 102 T HN 0.975 nan 8.240 nan 0.000 0.438 103 R N 2.937 123.495 120.500 0.096 0.000 2.234 103 R HA 0.562 4.904 4.340 0.002 0.000 0.324 103 R C -1.250 175.171 176.300 0.202 0.000 1.054 103 R CA -0.534 55.649 56.100 0.139 0.000 0.912 103 R CB 0.638 30.995 30.300 0.095 0.000 1.030 103 R HN 0.592 nan 8.270 nan 0.000 0.455 104 V N 6.043 126.132 119.914 0.292 0.000 2.334 104 V HA 0.192 4.313 4.120 0.002 0.000 0.281 104 V C -0.415 175.942 176.094 0.439 0.000 1.016 104 V CA -0.608 61.894 62.300 0.336 0.000 0.832 104 V CB 1.163 33.196 31.823 0.350 0.000 0.999 104 V HN 0.916 nan 8.190 nan 0.000 0.439 105 D N 3.859 124.502 120.400 0.405 0.000 2.450 105 D HA 0.461 5.102 4.640 0.002 0.000 0.238 105 D C -0.362 176.033 176.300 0.159 0.000 1.020 105 D CA -0.822 53.372 54.000 0.325 0.000 1.010 105 D CB 1.875 42.890 40.800 0.358 0.000 1.342 105 D HN 0.182 nan 8.370 nan 0.000 0.530 106 V N 0.679 120.415 119.914 -0.297 0.000 2.521 106 V HA 0.147 4.268 4.120 0.002 0.000 0.286 106 V C 1.155 177.132 176.094 -0.195 0.000 1.034 106 V CA -0.320 61.685 62.300 -0.493 0.000 1.045 106 V CB -0.004 31.417 31.823 -0.669 0.000 0.974 106 V HN 0.480 nan 8.190 nan 0.000 0.480 107 R N 5.311 125.760 120.500 -0.084 0.000 2.539 107 R HA 0.600 4.941 4.340 0.002 0.000 0.275 107 R C 0.109 176.242 176.300 -0.279 0.000 1.077 107 R CA -0.396 55.657 56.100 -0.078 0.000 1.097 107 R CB 0.700 31.040 30.300 0.067 0.000 1.018 107 R HN 0.989 nan 8.270 nan 0.000 0.483 108 R N 0.005 120.258 120.500 -0.411 0.000 2.762 108 R HA 0.232 4.573 4.340 0.002 0.000 0.271 108 R C -1.193 175.017 176.300 -0.151 0.000 1.038 108 R CA -0.915 54.987 56.100 -0.329 0.000 0.906 108 R CB 0.716 30.736 30.300 -0.466 0.000 1.259 108 R HN 0.480 nan 8.270 nan 0.000 0.457 109 T N 0.220 114.738 114.554 -0.060 0.000 2.898 109 T HA 0.230 4.581 4.350 0.002 0.000 0.301 109 T C 0.152 174.943 174.700 0.152 0.000 1.049 109 T CA -0.484 61.645 62.100 0.049 0.000 1.095 109 T CB 0.601 69.489 68.868 0.033 0.000 0.976 109 T HN 0.346 nan 8.240 nan 0.000 0.539 110 V N 3.987 124.022 119.914 0.202 0.000 2.540 110 V HA 0.427 4.548 4.120 0.002 0.000 0.297 110 V C 0.755 176.989 176.094 0.233 0.000 1.024 110 V CA 0.106 62.568 62.300 0.270 0.000 1.105 110 V CB -0.169 31.768 31.823 0.189 0.000 0.938 110 V HN 1.040 nan 8.190 nan 0.000 0.482 111 A N 4.917 127.921 122.820 0.307 0.000 2.343 111 A HA 0.849 5.170 4.320 0.002 0.000 0.308 111 A C 0.060 177.773 177.584 0.214 0.000 1.092 111 A CA -0.266 51.905 52.037 0.223 0.000 0.751 111 A CB 1.300 20.416 19.000 0.192 0.000 1.203 111 A HN 1.248 nan 8.150 nan 0.000 0.452 112 A N 4.075 126.967 122.820 0.120 0.000 2.371 112 A HA 0.727 5.048 4.320 0.002 0.000 0.257 112 A C -2.294 175.259 177.584 -0.053 0.000 1.089 112 A CA -1.374 50.668 52.037 0.008 0.000 0.794 112 A CB -0.201 18.818 19.000 0.032 0.000 1.029 112 A HN 0.615 nan 8.150 nan 0.000 0.488 113 P HA 0.190 nan 4.420 nan 0.000 0.279 113 P C -0.606 176.643 177.300 -0.085 0.000 1.239 113 P CA -0.150 62.896 63.100 -0.089 0.000 0.789 113 P CB 1.031 32.541 31.700 -0.317 0.000 0.933 114 S N 1.562 117.255 115.700 -0.012 0.000 2.416 114 S HA 0.263 4.735 4.470 0.002 0.000 0.287 114 S C 0.320 174.758 174.600 -0.270 0.000 1.139 114 S CA -0.548 57.565 58.200 -0.145 0.000 1.058 114 S CB 0.090 63.306 63.200 0.027 0.000 0.967 114 S HN 0.189 nan 8.310 nan 0.000 0.495 115 V N 4.896 124.538 119.914 -0.453 0.000 2.481 115 V HA 0.573 4.694 4.120 0.002 0.000 0.286 115 V C -0.598 175.089 176.094 -0.679 0.000 1.042 115 V CA -0.492 61.578 62.300 -0.383 0.000 0.928 115 V CB 0.376 32.046 31.823 -0.255 0.000 0.986 115 V HN 0.719 nan 8.190 nan 0.000 0.462 116 F N 3.929 123.808 119.950 -0.117 0.000 2.578 116 F HA 0.639 5.167 4.527 0.002 0.000 0.311 116 F C -0.280 175.321 175.800 -0.330 0.000 1.094 116 F CA -0.577 57.262 58.000 -0.269 0.000 0.923 116 F CB 1.946 40.712 39.000 -0.390 0.000 1.230 116 F HN 0.316 nan 8.300 nan 0.000 0.450 117 I N 2.837 123.300 120.570 -0.178 0.000 2.474 117 I HA 0.549 4.720 4.170 0.002 0.000 0.294 117 I C -1.657 174.333 176.117 -0.212 0.000 1.005 117 I CA -0.678 60.610 61.300 -0.020 0.000 1.113 117 I CB 1.142 39.277 38.000 0.225 0.000 1.289 117 I HN 0.442 nan 8.210 nan 0.000 0.436 118 F N 8.330 128.414 119.950 0.223 0.000 2.460 118 F HA 0.517 5.045 4.527 0.002 0.000 0.341 118 F C -2.094 173.667 175.800 -0.066 0.000 1.130 118 F CA -2.217 55.811 58.000 0.047 0.000 0.962 118 F CB 1.166 40.195 39.000 0.047 0.000 1.171 118 F HN 0.262 nan 8.300 nan 0.000 0.436 119 P HA 0.179 nan 4.420 nan 0.000 0.274 119 P C -2.624 174.554 177.300 -0.203 0.000 1.246 119 P CA -1.368 61.419 63.100 -0.523 0.000 0.795 119 P CB 0.294 31.397 31.700 -0.995 0.000 1.006 120 P HA 0.047 nan 4.420 nan 0.000 0.274 120 P C 0.088 177.283 177.300 -0.174 0.000 1.231 120 P CA -0.035 62.922 63.100 -0.239 0.000 0.790 120 P CB 0.411 31.851 31.700 -0.432 0.000 0.951 121 S N 0.701 116.324 115.700 -0.128 0.000 2.585 121 S HA 0.085 4.556 4.470 0.002 0.000 0.273 121 S C 0.856 175.411 174.600 -0.075 0.000 1.339 121 S CA -0.334 57.814 58.200 -0.087 0.000 1.028 121 S CB 0.303 63.459 63.200 -0.073 0.000 0.906 121 S HN 0.347 nan 8.310 nan 0.000 0.528 122 D N 0.779 121.153 120.400 -0.043 0.000 2.219 122 D HA -0.104 4.537 4.640 0.002 0.000 0.205 122 D C 1.655 177.939 176.300 -0.027 0.000 0.970 122 D CA 1.160 55.147 54.000 -0.022 0.000 0.851 122 D CB -0.204 40.593 40.800 -0.006 0.000 0.943 122 D HN 0.872 nan 8.370 nan 0.000 0.488 123 E N 0.566 120.745 120.200 -0.035 0.000 2.110 123 E HA -0.197 4.154 4.350 0.002 0.000 0.193 123 E C 1.963 178.538 176.600 -0.042 0.000 0.988 123 E CA 0.744 57.124 56.400 -0.034 0.000 0.804 123 E CB 0.140 29.819 29.700 -0.036 0.000 0.745 123 E HN 0.253 nan 8.360 nan 0.000 0.458 124 Q N 0.168 119.932 119.800 -0.060 0.000 2.137 124 Q HA -0.082 4.259 4.340 0.002 0.000 0.198 124 Q C 2.361 178.320 176.000 -0.068 0.000 0.960 124 Q CA 0.594 56.354 55.803 -0.071 0.000 0.847 124 Q CB 0.075 28.754 28.738 -0.099 0.000 0.915 124 Q HN 0.340 nan 8.270 nan 0.000 0.448 125 L N 0.596 121.777 121.223 -0.070 0.000 2.187 125 L HA -0.205 4.136 4.340 0.002 0.000 0.213 125 L C 2.187 179.049 176.870 -0.013 0.000 1.100 125 L CA 1.261 56.074 54.840 -0.044 0.000 0.765 125 L CB -0.265 41.785 42.059 -0.016 0.000 0.904 125 L HN 0.160 nan 8.230 nan 0.000 0.437 126 K N -0.197 120.194 120.400 -0.015 0.000 2.288 126 K HA -0.082 4.239 4.320 0.002 0.000 0.201 126 K C 2.038 178.632 176.600 -0.010 0.000 1.048 126 K CA 1.399 57.682 56.287 -0.007 0.000 0.956 126 K CB -0.039 32.456 32.500 -0.009 0.000 0.746 126 K HN 0.332 nan 8.250 nan 0.000 0.461 127 S N -0.796 114.893 115.700 -0.018 0.000 2.575 127 S HA 0.149 4.620 4.470 0.002 0.000 0.215 127 S C 1.287 175.879 174.600 -0.015 0.000 0.966 127 S CA 0.199 58.388 58.200 -0.018 0.000 0.911 127 S CB 0.445 63.630 63.200 -0.025 0.000 0.780 127 S HN 0.384 nan 8.310 nan 0.000 0.514 128 G N 0.053 108.847 108.800 -0.011 0.000 2.141 128 G HA2 -0.182 3.779 3.960 0.002 0.000 0.242 128 G HA3 -0.182 3.779 3.960 0.002 0.000 0.242 128 G C 0.064 174.958 174.900 -0.009 0.000 0.982 128 G CA 0.165 45.264 45.100 -0.003 0.000 0.662 128 G HN 0.703 nan 8.290 nan 0.000 0.527 129 T N -0.308 114.226 114.554 -0.033 0.000 2.903 129 T HA 0.796 5.147 4.350 0.002 0.000 0.299 129 T C -0.360 174.272 174.700 -0.113 0.000 1.093 129 T CA 0.269 62.337 62.100 -0.053 0.000 1.002 129 T CB 2.143 70.981 68.868 -0.049 0.000 1.127 129 T HN 1.544 nan 8.240 nan 0.000 0.488 130 A N 1.655 124.382 122.820 -0.156 0.000 2.357 130 A HA 0.714 5.035 4.320 0.002 0.000 0.295 130 A C -0.341 177.084 177.584 -0.266 0.000 1.121 130 A CA -0.678 51.167 52.037 -0.320 0.000 0.742 130 A CB 0.962 19.611 19.000 -0.586 0.000 1.181 130 A HN 0.624 nan 8.150 nan 0.000 0.454 131 S N 1.311 116.870 115.700 -0.235 0.000 2.433 131 S HA 0.524 4.995 4.470 0.002 0.000 0.310 131 S C -0.238 174.268 174.600 -0.157 0.000 1.097 131 S CA -0.452 57.647 58.200 -0.168 0.000 1.103 131 S CB 1.186 64.322 63.200 -0.106 0.000 0.992 131 S HN 0.603 nan 8.310 nan 0.000 0.469 132 V N 4.244 124.062 119.914 -0.159 0.000 2.370 132 V HA 0.552 4.673 4.120 0.002 0.000 0.283 132 V C 0.056 176.231 176.094 0.136 0.000 1.023 132 V CA -0.772 61.516 62.300 -0.020 0.000 0.857 132 V CB 1.255 33.028 31.823 -0.083 0.000 0.985 132 V HN 0.664 nan 8.190 nan 0.000 0.443 133 V N 4.772 124.918 119.914 0.386 0.000 2.581 133 V HA 0.718 4.839 4.120 0.002 0.000 0.303 133 V C -0.492 176.033 176.094 0.719 0.000 1.041 133 V CA -0.384 62.238 62.300 0.536 0.000 0.907 133 V CB 1.590 33.593 31.823 0.301 0.000 0.994 133 V HN 1.023 nan 8.190 nan 0.000 0.442 134 c N 7.367 126.342 118.600 0.625 0.000 2.345 134 c HA 0.801 5.372 4.570 0.002 0.000 0.323 134 c C -0.622 173.650 174.090 0.304 0.000 1.276 134 c CA -0.672 55.852 56.329 0.324 0.000 1.543 134 c CB 0.473 42.919 42.510 -0.106 0.000 2.211 134 c HN 1.088 nan 8.230 nan 0.000 0.493 135 L N 6.637 128.062 121.223 0.337 0.000 2.322 135 L HA 0.781 5.122 4.340 0.002 0.000 0.281 135 L C -1.279 175.757 176.870 0.278 0.000 1.014 135 L CA -0.141 54.917 54.840 0.363 0.000 0.815 135 L CB 1.395 43.775 42.059 0.535 0.000 1.247 135 L HN 0.577 nan 8.230 nan 0.000 0.421 136 L N 5.835 127.201 121.223 0.238 0.000 2.324 136 L HA 0.494 4.836 4.340 0.002 0.000 0.274 136 L C -0.091 177.004 176.870 0.375 0.000 1.012 136 L CA 0.058 55.002 54.840 0.172 0.000 0.859 136 L CB 0.873 42.917 42.059 -0.025 0.000 1.224 136 L HN 0.651 nan 8.230 nan 0.000 0.429 137 N N 2.961 121.872 118.700 0.351 0.000 2.430 137 N HA 0.178 4.919 4.740 0.002 0.000 0.292 137 N C -0.618 175.071 175.510 0.297 0.000 1.051 137 N CA -0.431 52.821 53.050 0.336 0.000 0.917 137 N CB 0.873 39.578 38.487 0.363 0.000 1.164 137 N HN 0.500 nan 8.380 nan 0.000 0.484 138 N N 2.064 120.887 118.700 0.204 0.000 2.614 138 N HA -0.228 4.513 4.740 0.002 0.000 0.276 138 N C -1.228 174.393 175.510 0.185 0.000 1.119 138 N CA 0.983 54.103 53.050 0.115 0.000 0.742 138 N CB -1.452 37.088 38.487 0.087 0.000 0.900 138 N HN 0.461 nan 8.380 nan 0.000 0.549 139 F N -1.224 118.780 119.950 0.090 0.000 2.598 139 F HA 0.849 5.377 4.527 0.002 0.000 0.327 139 F C -0.553 175.424 175.800 0.294 0.000 1.057 139 F CA -1.376 56.660 58.000 0.059 0.000 0.957 139 F CB 1.521 40.383 39.000 -0.230 0.000 1.278 139 F HN 0.060 nan 8.300 nan 0.000 0.484 140 Y N 2.047 122.590 120.300 0.405 0.000 2.436 140 Y HA 0.450 5.001 4.550 0.002 0.000 0.327 140 Y C -2.922 173.264 175.900 0.476 0.000 1.138 140 Y CA -2.196 56.138 58.100 0.390 0.000 1.042 140 Y CB 2.354 40.939 38.460 0.208 0.000 1.302 140 Y HN 0.527 nan 8.280 nan 0.000 0.439 141 P HA 0.184 nan 4.420 nan 0.000 0.275 141 P C 0.229 177.484 177.300 -0.075 0.000 1.266 141 P CA -0.136 62.578 63.100 -0.644 0.000 0.793 141 P CB 1.250 32.656 31.700 -0.490 0.000 1.074 142 R N 0.159 120.451 120.500 -0.346 0.000 2.127 142 R HA -0.111 4.230 4.340 0.002 0.000 0.238 142 R C 0.562 176.898 176.300 0.060 0.000 1.134 142 R CA 1.117 56.978 56.100 -0.397 0.000 0.975 142 R CB -0.185 29.608 30.300 -0.846 0.000 0.865 142 R HN 0.548 nan 8.270 nan 0.000 0.447 143 E N 0.940 121.134 120.200 -0.009 0.000 2.328 143 E HA 0.224 4.575 4.350 0.002 0.000 0.265 143 E C -0.866 175.764 176.600 0.050 0.000 1.057 143 E CA 0.300 56.701 56.400 0.001 0.000 0.916 143 E CB 1.023 30.681 29.700 -0.070 0.000 0.993 143 E HN 0.301 nan 8.360 nan 0.000 0.446 144 A N 3.466 126.304 122.820 0.029 0.000 2.572 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -0.939 176.607 177.584 -0.064 0.000 1.072 144 A CA -0.952 51.052 52.037 -0.055 0.000 0.691 144 A CB 1.817 20.629 19.000 -0.312 0.000 1.291 144 A HN 0.488 nan 8.150 nan 0.000 0.404 145 K N 1.668 122.017 120.400 -0.085 0.000 2.463 145 K HA 0.629 4.950 4.320 0.002 0.000 0.255 145 K C -1.703 174.837 176.600 -0.101 0.000 0.942 145 K CA -0.389 55.857 56.287 -0.068 0.000 0.814 145 K CB 1.721 34.188 32.500 -0.054 0.000 1.122 145 K HN 0.475 nan 8.250 nan 0.000 0.425 146 V N 3.743 123.602 119.914 -0.092 0.000 2.435 146 V HA 0.297 4.418 4.120 0.002 0.000 0.290 146 V C -0.650 175.368 176.094 -0.127 0.000 1.030 146 V CA -0.601 61.603 62.300 -0.160 0.000 0.881 146 V CB 1.437 33.163 31.823 -0.161 0.000 0.983 146 V HN 0.742 nan 8.190 nan 0.000 0.445 147 Q N 3.873 123.559 119.800 -0.190 0.000 2.290 147 Q HA 0.393 4.734 4.340 0.002 0.000 0.269 147 Q C -1.685 174.244 176.000 -0.117 0.000 1.016 147 Q CA -0.304 55.446 55.803 -0.089 0.000 0.754 147 Q CB 1.231 29.937 28.738 -0.053 0.000 1.247 147 Q HN 0.654 nan 8.270 nan 0.000 0.451 148 W N 3.753 125.056 121.300 0.004 0.000 2.316 148 W HA 0.488 5.149 4.660 0.002 0.000 0.311 148 W C 0.025 176.525 176.519 -0.033 0.000 1.217 148 W CA -0.414 56.934 57.345 0.006 0.000 1.199 148 W CB 1.140 30.622 29.460 0.037 0.000 1.202 148 W HN 0.339 nan 8.180 nan 0.000 0.528 149 K N 2.514 123.047 120.400 0.221 0.000 2.426 149 K HA 0.558 4.879 4.320 0.002 0.000 0.254 149 K C -1.350 175.219 176.600 -0.051 0.000 0.936 149 K CA -0.896 55.419 56.287 0.046 0.000 0.801 149 K CB 2.257 34.750 32.500 -0.012 0.000 1.139 149 K HN 0.128 nan 8.250 nan 0.000 0.424 150 V N 3.435 123.239 119.914 -0.184 0.000 2.376 150 V HA 0.127 4.248 4.120 0.002 0.000 0.287 150 V C -0.509 175.354 176.094 -0.384 0.000 1.015 150 V CA -0.664 61.365 62.300 -0.452 0.000 0.834 150 V CB 1.225 32.706 31.823 -0.570 0.000 1.001 150 V HN 0.868 nan 8.190 nan 0.000 0.428 151 D N 4.703 124.901 120.400 -0.337 0.000 2.699 151 D HA -0.184 4.457 4.640 0.002 0.000 0.239 151 D C 0.828 177.053 176.300 -0.125 0.000 1.136 151 D CA 1.191 55.080 54.000 -0.184 0.000 0.668 151 D CB -0.837 39.905 40.800 -0.098 0.000 1.060 151 D HN 0.866 nan 8.370 nan 0.000 0.429 152 N N -3.409 115.218 118.700 -0.121 0.000 2.828 152 N HA -0.223 4.519 4.740 0.002 0.000 0.248 152 N C 0.079 175.546 175.510 -0.071 0.000 1.044 152 N CA 1.353 54.355 53.050 -0.080 0.000 0.851 152 N CB -1.477 36.975 38.487 -0.058 0.000 1.136 152 N HN 0.632 nan 8.380 nan 0.000 0.572 153 A N 0.214 122.977 122.820 -0.096 0.000 2.290 153 A HA 0.633 4.954 4.320 0.002 0.000 0.310 153 A C 0.309 177.859 177.584 -0.057 0.000 1.202 153 A CA -0.490 51.500 52.037 -0.079 0.000 0.837 153 A CB 0.642 19.578 19.000 -0.107 0.000 1.139 153 A HN 0.177 nan 8.150 nan 0.000 0.509 154 L N 2.563 123.770 121.223 -0.027 0.000 2.410 154 L HA 0.169 4.510 4.340 0.002 0.000 0.273 154 L C 0.193 177.071 176.870 0.013 0.000 1.144 154 L CA 0.709 55.550 54.840 0.003 0.000 0.863 154 L CB 0.631 42.693 42.059 0.004 0.000 1.140 154 L HN 0.645 nan 8.230 nan 0.000 0.463 155 Q N 2.938 122.771 119.800 0.055 0.000 2.222 155 Q HA 0.687 5.029 4.340 0.002 0.000 0.252 155 Q C -0.677 175.368 176.000 0.076 0.000 0.926 155 Q CA -0.439 55.399 55.803 0.059 0.000 0.899 155 Q CB 1.919 30.711 28.738 0.090 0.000 1.250 155 Q HN 0.688 nan 8.270 nan 0.000 0.441 156 S N -1.960 113.769 115.700 0.049 0.000 2.535 156 S HA 0.642 5.113 4.470 0.002 0.000 0.272 156 S C 0.412 175.033 174.600 0.035 0.000 1.149 156 S CA -0.219 58.011 58.200 0.051 0.000 0.888 156 S CB 1.584 64.808 63.200 0.040 0.000 1.110 156 S HN 0.943 nan 8.310 nan 0.000 0.463 157 G N 2.382 111.205 108.800 0.039 0.000 2.205 157 G HA2 -0.327 3.634 3.960 0.002 0.000 0.261 157 G HA3 -0.327 3.634 3.960 0.002 0.000 0.261 157 G C 0.270 175.180 174.900 0.017 0.000 0.980 157 G CA 0.511 45.628 45.100 0.027 0.000 0.632 157 G HN 1.346 nan 8.290 nan 0.000 0.533 158 N N -0.574 118.131 118.700 0.008 0.000 2.204 158 N HA 0.348 5.089 4.740 0.002 0.000 0.219 158 N C 0.422 175.903 175.510 -0.048 0.000 1.151 158 N CA 0.353 53.390 53.050 -0.022 0.000 0.867 158 N CB 0.712 39.175 38.487 -0.039 0.000 1.043 158 N HN 0.656 nan 8.380 nan 0.000 0.516 159 S N -0.181 115.522 115.700 0.005 0.000 2.548 159 S HA 0.430 4.901 4.470 0.002 0.000 0.286 159 S C -1.099 173.551 174.600 0.084 0.000 1.098 159 S CA -0.699 57.524 58.200 0.039 0.000 0.930 159 S CB 2.637 65.926 63.200 0.147 0.000 1.070 159 S HN 0.164 nan 8.310 nan 0.000 0.480 160 Q N 0.792 120.651 119.800 0.100 0.000 2.359 160 Q HA 0.477 4.818 4.340 0.002 0.000 0.274 160 Q C -1.263 174.815 176.000 0.131 0.000 1.074 160 Q CA -0.621 55.240 55.803 0.096 0.000 0.810 160 Q CB 2.642 31.418 28.738 0.062 0.000 1.342 160 Q HN 0.905 nan 8.270 nan 0.000 0.427 161 E N 0.178 120.451 120.200 0.121 0.000 2.336 161 E HA 0.794 5.145 4.350 0.002 0.000 0.267 161 E C -1.168 175.497 176.600 0.108 0.000 0.906 161 E CA -0.830 55.649 56.400 0.132 0.000 0.781 161 E CB 2.186 31.971 29.700 0.141 0.000 1.261 161 E HN 0.280 nan 8.360 nan 0.000 0.436 162 S N 0.481 116.251 115.700 0.117 0.000 2.549 162 S HA 0.531 5.002 4.470 0.002 0.000 0.280 162 S C -1.227 173.449 174.600 0.127 0.000 1.109 162 S CA -0.729 57.534 58.200 0.104 0.000 0.905 162 S CB 1.911 65.164 63.200 0.089 0.000 1.081 162 S HN 0.417 nan 8.310 nan 0.000 0.477 163 V N 2.418 122.404 119.914 0.120 0.000 2.656 163 V HA 0.580 4.701 4.120 0.002 0.000 0.307 163 V C 0.419 176.592 176.094 0.131 0.000 1.051 163 V CA -0.899 61.487 62.300 0.143 0.000 0.893 163 V CB 2.035 33.934 31.823 0.127 0.000 0.999 163 V HN 1.040 nan 8.190 nan 0.000 0.426 164 T N 0.778 115.413 114.554 0.136 0.000 2.849 164 T HA 0.426 4.777 4.350 0.002 0.000 0.284 164 T C -0.005 174.785 174.700 0.150 0.000 1.004 164 T CA -0.655 61.507 62.100 0.103 0.000 1.021 164 T CB 1.070 69.970 68.868 0.053 0.000 1.013 164 T HN 0.568 nan 8.240 nan 0.000 0.527 165 E N 0.697 120.947 120.200 0.084 0.000 2.392 165 E HA 0.065 4.416 4.350 0.002 0.000 0.259 165 E C 0.210 176.753 176.600 -0.095 0.000 1.108 165 E CA -0.233 56.213 56.400 0.077 0.000 0.916 165 E CB 0.615 30.338 29.700 0.039 0.000 0.989 165 E HN 0.713 nan 8.360 nan 0.000 0.432 166 Q N 1.765 121.416 119.800 -0.249 0.000 2.263 166 Q HA -0.107 4.234 4.340 0.002 0.000 0.289 166 Q C -0.150 175.639 176.000 -0.351 0.000 1.061 166 Q CA 0.308 55.727 55.803 -0.640 0.000 0.927 166 Q CB 0.442 28.854 28.738 -0.544 0.000 1.154 166 Q HN 0.326 nan 8.270 nan 0.000 0.378 167 D N 1.994 122.182 120.400 -0.353 0.000 2.450 167 D HA -0.063 4.578 4.640 0.002 0.000 0.247 167 D C 0.751 176.936 176.300 -0.191 0.000 1.162 167 D CA 0.409 54.281 54.000 -0.212 0.000 0.879 167 D CB 0.949 41.641 40.800 -0.181 0.000 1.163 167 D HN 0.762 nan 8.370 nan 0.000 0.472 168 S N 4.014 119.634 115.700 -0.134 0.000 2.440 168 S HA -0.154 4.317 4.470 0.002 0.000 0.238 168 S C 1.195 175.728 174.600 -0.111 0.000 1.010 168 S CA 0.820 58.952 58.200 -0.113 0.000 0.972 168 S CB 0.213 63.370 63.200 -0.072 0.000 0.774 168 S HN 0.468 nan 8.310 nan 0.000 0.501 169 K N -0.054 120.281 120.400 -0.108 0.000 2.474 169 K HA 0.272 4.594 4.320 0.002 0.000 0.202 169 K C 1.155 177.689 176.600 -0.109 0.000 1.248 169 K CA 0.565 56.795 56.287 -0.094 0.000 0.946 169 K CB -0.335 32.125 32.500 -0.066 0.000 1.102 169 K HN 0.271 nan 8.250 nan 0.000 0.541 170 D N 1.124 121.451 120.400 -0.122 0.000 2.271 170 D HA 0.009 4.651 4.640 0.002 0.000 0.206 170 D C -0.122 176.070 176.300 -0.180 0.000 0.967 170 D CA 0.525 54.451 54.000 -0.124 0.000 0.867 170 D CB 0.394 41.133 40.800 -0.102 0.000 0.960 170 D HN -0.044 nan 8.370 nan 0.000 0.509 171 S N -0.740 114.818 115.700 -0.236 0.000 3.490 171 S HA -0.165 4.306 4.470 0.002 0.000 0.301 171 S C 0.539 174.939 174.600 -0.334 0.000 1.233 171 S CA 0.977 58.980 58.200 -0.328 0.000 0.914 171 S CB -2.369 60.605 63.200 -0.376 0.000 1.047 171 S HN 0.637 nan 8.310 nan 0.000 0.602 172 T N -1.551 112.836 114.554 -0.277 0.000 2.938 172 T HA 0.800 5.151 4.350 0.002 0.000 0.285 172 T C -0.458 173.972 174.700 -0.450 0.000 1.028 172 T CA -0.680 61.305 62.100 -0.192 0.000 1.005 172 T CB 1.331 70.153 68.868 -0.076 0.000 1.157 172 T HN 0.157 nan 8.240 nan 0.000 0.550 173 Y N -0.785 119.304 120.300 -0.352 0.000 2.598 173 Y HA 0.684 5.235 4.550 0.002 0.000 0.340 173 Y C 0.338 175.826 175.900 -0.686 0.000 1.038 173 Y CA -0.891 56.888 58.100 -0.536 0.000 1.100 173 Y CB 2.707 40.717 38.460 -0.750 0.000 1.281 173 Y HN 0.759 nan 8.280 nan 0.000 0.488 174 S N 1.747 117.354 115.700 -0.155 0.000 2.541 174 S HA 0.651 5.122 4.470 0.002 0.000 0.280 174 S C -1.744 173.014 174.600 0.262 0.000 1.112 174 S CA -0.709 57.552 58.200 0.101 0.000 0.925 174 S CB 1.625 64.890 63.200 0.109 0.000 1.067 174 S HN 0.560 nan 8.310 nan 0.000 0.479 175 L N 2.124 123.620 121.223 0.455 0.000 2.386 175 L HA 0.811 5.153 4.340 0.002 0.000 0.271 175 L C -0.744 176.277 176.870 0.252 0.000 0.993 175 L CA -0.151 54.895 54.840 0.344 0.000 0.819 175 L CB 2.008 44.303 42.059 0.394 0.000 1.294 175 L HN 0.651 nan 8.230 nan 0.000 0.414 176 S N 2.529 118.352 115.700 0.204 0.000 2.519 176 S HA 0.608 5.079 4.470 0.002 0.000 0.309 176 S C -1.051 173.673 174.600 0.206 0.000 1.100 176 S CA -0.412 57.909 58.200 0.201 0.000 1.059 176 S CB 1.460 64.755 63.200 0.159 0.000 1.008 176 S HN 0.671 nan 8.310 nan 0.000 0.478 177 S N 3.481 119.341 115.700 0.265 0.000 2.502 177 S HA 0.689 5.160 4.470 0.002 0.000 0.304 177 S C -0.864 174.012 174.600 0.461 0.000 1.097 177 S CA -0.387 58.020 58.200 0.344 0.000 1.045 177 S CB 1.195 64.620 63.200 0.374 0.000 1.019 177 S HN 0.705 nan 8.310 nan 0.000 0.481 178 T N 5.279 120.019 114.554 0.310 0.000 2.770 178 T HA 0.428 4.779 4.350 0.002 0.000 0.283 178 T C -0.701 173.979 174.700 -0.034 0.000 0.988 178 T CA -0.403 61.796 62.100 0.166 0.000 0.957 178 T CB 0.943 69.857 68.868 0.076 0.000 0.930 178 T HN 0.580 nan 8.240 nan 0.000 0.443 179 L N 4.139 125.137 121.223 -0.375 0.000 2.275 179 L HA 0.586 4.927 4.340 0.002 0.000 0.288 179 L C -0.270 176.399 176.870 -0.335 0.000 1.046 179 L CA 0.280 54.728 54.840 -0.653 0.000 0.805 179 L CB 0.961 42.147 42.059 -1.455 0.000 1.193 179 L HN 0.577 nan 8.230 nan 0.000 0.426 180 T N 6.628 121.059 114.554 -0.205 0.000 2.786 180 T HA 0.655 5.006 4.350 0.002 0.000 0.283 180 T C -0.402 174.252 174.700 -0.077 0.000 0.992 180 T CA -0.372 61.654 62.100 -0.124 0.000 0.954 180 T CB 0.807 69.629 68.868 -0.077 0.000 0.934 180 T HN 0.457 nan 8.240 nan 0.000 0.440 181 L N 1.856 123.050 121.223 -0.050 0.000 2.327 181 L HA 0.649 4.990 4.340 0.002 0.000 0.258 181 L C 0.572 177.458 176.870 0.026 0.000 1.024 181 L CA -1.259 53.597 54.840 0.026 0.000 0.825 181 L CB 2.287 44.423 42.059 0.128 0.000 1.386 181 L HN 0.692 nan 8.230 nan 0.000 0.417 182 S N -0.543 115.192 115.700 0.059 0.000 2.603 182 S HA 0.163 4.634 4.470 0.002 0.000 0.268 182 S C 0.788 175.444 174.600 0.093 0.000 1.317 182 S CA -0.521 57.709 58.200 0.051 0.000 1.012 182 S CB 1.525 64.756 63.200 0.050 0.000 0.926 182 S HN 0.758 nan 8.310 nan 0.000 0.539 183 K N 0.961 121.404 120.400 0.071 0.000 2.063 183 K HA -0.183 4.139 4.320 0.002 0.000 0.208 183 K C 2.224 178.919 176.600 0.159 0.000 1.048 183 K CA 1.478 57.836 56.287 0.117 0.000 0.928 183 K CB -0.931 31.611 32.500 0.071 0.000 0.713 183 K HN 0.788 nan 8.250 nan 0.000 0.442 184 A N 1.538 124.418 122.820 0.101 0.000 1.883 184 A HA -0.211 4.110 4.320 0.002 0.000 0.217 184 A C 1.760 179.397 177.584 0.089 0.000 1.186 184 A CA 2.148 54.231 52.037 0.077 0.000 0.624 184 A CB -0.630 18.400 19.000 0.049 0.000 0.822 184 A HN 0.400 nan 8.150 nan 0.000 0.444 185 D N -2.207 118.272 120.400 0.131 0.000 2.178 185 D HA -0.096 4.545 4.640 0.002 0.000 0.202 185 D C 1.629 178.112 176.300 0.305 0.000 0.974 185 D CA 1.135 55.245 54.000 0.184 0.000 0.841 185 D CB -0.317 40.600 40.800 0.194 0.000 0.953 185 D HN 0.581 nan 8.370 nan 0.000 0.478 186 Y N 1.965 122.370 120.300 0.175 0.000 2.200 186 Y HA -0.129 4.422 4.550 0.002 0.000 0.290 186 Y C 1.914 177.941 175.900 0.212 0.000 1.137 186 Y CA 1.338 59.572 58.100 0.223 0.000 1.163 186 Y CB 0.072 38.572 38.460 0.066 0.000 0.988 186 Y HN -0.130 nan 8.280 nan 0.000 0.518 187 E N 0.302 120.529 120.200 0.045 0.000 2.268 187 E HA -0.190 4.161 4.350 0.002 0.000 0.195 187 E C 1.652 178.185 176.600 -0.112 0.000 0.995 187 E CA 0.893 57.259 56.400 -0.058 0.000 0.836 187 E CB -0.163 29.549 29.700 0.020 0.000 0.763 187 E HN 0.454 nan 8.360 nan 0.000 0.491 188 K N 0.041 120.340 120.400 -0.170 0.000 2.444 188 K HA 0.002 4.323 4.320 0.002 0.000 0.193 188 K C -0.221 175.999 176.600 -0.633 0.000 1.024 188 K CA 0.211 56.271 56.287 -0.377 0.000 1.077 188 K CB 0.215 32.451 32.500 -0.439 0.000 0.833 188 K HN 0.129 nan 8.250 nan 0.000 0.517 189 H N -1.528 117.516 119.070 -0.043 0.000 2.894 189 H HA 0.187 4.744 4.556 0.002 0.000 0.368 189 H C 0.288 175.577 175.328 -0.064 0.000 1.181 189 H CA -0.916 55.077 56.048 -0.091 0.000 1.146 189 H CB 1.767 31.418 29.762 -0.184 0.000 1.839 189 H HN -0.162 nan 8.280 nan 0.000 0.557 190 K N 0.079 120.487 120.400 0.012 0.000 2.353 190 K HA 0.235 4.556 4.320 0.002 0.000 0.206 190 K C -0.310 176.272 176.600 -0.030 0.000 1.191 190 K CA 0.229 56.528 56.287 0.019 0.000 0.897 190 K CB 0.480 32.981 32.500 0.002 0.000 1.283 190 K HN 0.157 nan 8.250 nan 0.000 0.477 191 V N 3.298 123.101 119.914 -0.185 0.000 2.368 191 V HA 0.201 4.322 4.120 0.002 0.000 0.266 191 V C -1.169 174.642 176.094 -0.473 0.000 1.045 191 V CA -0.504 61.658 62.300 -0.230 0.000 0.899 191 V CB -0.466 31.267 31.823 -0.149 0.000 1.006 191 V HN 0.121 nan 8.190 nan 0.000 0.470 192 Y N 3.150 123.204 120.300 -0.411 0.000 2.369 192 Y HA 0.512 5.063 4.550 0.002 0.000 0.337 192 Y C 0.557 176.350 175.900 -0.179 0.000 0.961 192 Y CA -0.662 57.234 58.100 -0.340 0.000 1.186 192 Y CB 1.187 39.258 38.460 -0.649 0.000 1.139 192 Y HN 0.651 nan 8.280 nan 0.000 0.494 193 E N 2.057 122.302 120.200 0.076 0.000 2.199 193 E HA 0.463 4.814 4.350 0.002 0.000 0.269 193 E C -1.272 175.336 176.600 0.015 0.000 0.899 193 E CA -0.922 55.504 56.400 0.044 0.000 0.772 193 E CB 2.063 31.744 29.700 -0.031 0.000 1.155 193 E HN 0.528 nan 8.360 nan 0.000 0.408 194 c N 3.587 122.076 118.600 -0.185 0.000 2.264 194 c HA 0.275 4.846 4.570 0.002 0.000 0.322 194 c C -0.161 173.728 174.090 -0.335 0.000 1.210 194 c CA -0.405 55.596 56.329 -0.547 0.000 1.539 194 c CB -0.568 41.519 42.510 -0.705 0.000 2.167 194 c HN 0.799 nan 8.230 nan 0.000 0.463 195 E N 4.390 124.415 120.200 -0.291 0.000 2.146 195 E HA 0.524 4.875 4.350 0.002 0.000 0.282 195 E C -1.124 175.352 176.600 -0.207 0.000 0.989 195 E CA -0.236 56.048 56.400 -0.194 0.000 0.799 195 E CB 1.265 30.887 29.700 -0.130 0.000 1.088 195 E HN 0.646 nan 8.360 nan 0.000 0.397 196 V N 4.238 124.043 119.914 -0.181 0.000 2.448 196 V HA 0.306 4.427 4.120 0.002 0.000 0.295 196 V C -0.140 175.879 176.094 -0.124 0.000 1.025 196 V CA -0.634 61.561 62.300 -0.175 0.000 0.859 196 V CB 1.894 33.593 31.823 -0.207 0.000 0.988 196 V HN 0.695 nan 8.190 nan 0.000 0.431 197 T N 4.922 119.414 114.554 -0.104 0.000 2.797 197 T HA 0.592 4.944 4.350 0.002 0.000 0.279 197 T C -0.763 173.919 174.700 -0.030 0.000 0.991 197 T CA -0.306 61.755 62.100 -0.065 0.000 0.979 197 T CB 0.745 69.573 68.868 -0.066 0.000 0.943 197 T HN 0.794 nan 8.240 nan 0.000 0.444 198 H N 1.268 120.259 119.070 -0.131 0.000 3.014 198 H HA 0.229 4.786 4.556 0.002 0.000 0.337 198 H C 0.345 175.630 175.328 -0.072 0.000 1.320 198 H CA -0.481 55.489 56.048 -0.130 0.000 1.128 198 H CB 2.085 31.734 29.762 -0.189 0.000 1.862 198 H HN 0.646 nan 8.280 nan 0.000 0.536 199 Q N 1.498 120.878 119.800 -0.699 0.000 2.167 199 Q HA -0.024 4.317 4.340 0.002 0.000 0.202 199 Q C 1.486 177.443 176.000 -0.071 0.000 0.970 199 Q CA 1.648 57.243 55.803 -0.345 0.000 0.855 199 Q CB -0.188 28.315 28.738 -0.391 0.000 0.911 199 Q HN 0.796 nan 8.270 nan 0.000 0.438 200 G N 0.105 109.022 108.800 0.195 0.000 2.744 200 G HA2 0.072 4.033 3.960 0.002 0.000 0.211 200 G HA3 0.072 4.033 3.960 0.002 0.000 0.211 200 G C 0.240 175.228 174.900 0.146 0.000 1.143 200 G CA -0.035 45.219 45.100 0.256 0.000 0.788 200 G HN 0.160 nan 8.290 nan 0.000 0.534 201 L N 1.093 122.385 121.223 0.114 0.000 2.313 201 L HA 0.256 4.598 4.340 0.002 0.000 0.283 201 L C 1.708 178.585 176.870 0.011 0.000 1.013 201 L CA -0.545 54.319 54.840 0.041 0.000 0.816 201 L CB 2.069 44.140 42.059 0.019 0.000 1.236 201 L HN 0.153 nan 8.230 nan 0.000 0.419 202 S N 0.739 116.440 115.700 0.002 0.000 2.383 202 S HA -0.050 4.422 4.470 0.002 0.000 0.227 202 S C 0.735 175.326 174.600 -0.015 0.000 1.026 202 S CA 0.643 58.839 58.200 -0.006 0.000 0.981 202 S CB -0.138 63.059 63.200 -0.005 0.000 0.818 202 S HN 0.692 nan 8.310 nan 0.000 0.472 203 S N 0.834 116.522 115.700 -0.019 0.000 2.549 203 S HA 0.698 5.169 4.470 0.002 0.000 0.280 203 S C -3.445 171.134 174.600 -0.035 0.000 1.109 203 S CA -1.752 56.432 58.200 -0.027 0.000 0.905 203 S CB 1.228 64.412 63.200 -0.026 0.000 1.081 203 S HN 0.025 nan 8.310 nan 0.000 0.477 204 P HA 0.182 nan 4.420 nan 0.000 0.263 204 P C -0.675 176.585 177.300 -0.066 0.000 1.195 204 P CA -0.214 62.852 63.100 -0.056 0.000 0.762 204 P CB 0.517 32.181 31.700 -0.059 0.000 0.799 205 V N 4.751 124.616 119.914 -0.081 0.000 2.509 205 V HA 0.307 4.428 4.120 0.002 0.000 0.284 205 V C -0.148 175.880 176.094 -0.110 0.000 1.047 205 V CA 0.253 62.498 62.300 -0.092 0.000 0.952 205 V CB 1.179 32.940 31.823 -0.104 0.000 0.988 205 V HN 0.514 nan 8.190 nan 0.000 0.469 206 T N 7.362 121.857 114.554 -0.097 0.000 2.792 206 T HA 0.509 4.860 4.350 0.002 0.000 0.280 206 T C -0.710 173.936 174.700 -0.089 0.000 0.990 206 T CA -0.698 61.343 62.100 -0.099 0.000 0.960 206 T CB 1.048 69.871 68.868 -0.076 0.000 0.939 206 T HN 0.532 nan 8.240 nan 0.000 0.439 207 K N 2.823 123.165 120.400 -0.096 0.000 2.358 207 K HA 0.667 4.989 4.320 0.002 0.000 0.260 207 K C -0.373 176.231 176.600 0.008 0.000 0.956 207 K CA -0.585 55.666 56.287 -0.059 0.000 0.834 207 K CB 1.891 34.334 32.500 -0.096 0.000 1.102 207 K HN 0.819 nan 8.250 nan 0.000 0.431 208 S N 1.623 117.358 115.700 0.058 0.000 2.651 208 S HA 0.847 5.318 4.470 0.002 0.000 0.279 208 S C -0.711 174.023 174.600 0.224 0.000 1.148 208 S CA -0.906 57.354 58.200 0.101 0.000 0.837 208 S CB 1.384 64.591 63.200 0.011 0.000 1.138 208 S HN 0.472 nan 8.310 nan 0.000 0.478 209 F N -1.004 119.035 119.950 0.148 0.000 2.645 209 F HA 0.766 5.294 4.527 0.001 0.000 0.310 209 F C -1.512 174.397 175.800 0.181 0.000 1.102 209 F CA -1.135 56.951 58.000 0.143 0.000 0.952 209 F CB 1.008 40.095 39.000 0.145 0.000 1.326 209 F HN 0.574 nan 8.300 nan 0.000 0.456 210 N N 1.423 120.315 118.700 0.320 0.000 2.424 210 N HA 0.320 5.061 4.740 0.002 0.000 0.271 210 N C -1.169 174.554 175.510 0.356 0.000 0.985 210 N CA -0.989 52.185 53.050 0.207 0.000 0.921 210 N CB 1.593 40.157 38.487 0.130 0.000 1.149 210 N HN 0.624 nan 8.380 nan 0.000 0.492 211 R N 1.941 122.629 120.500 0.313 0.000 2.522 211 R HA 0.134 4.476 4.340 0.002 0.000 0.284 211 R C 0.842 177.236 176.300 0.156 0.000 1.032 211 R CA 1.178 57.447 56.100 0.281 0.000 1.049 211 R CB -0.103 30.218 30.300 0.035 0.000 0.956 211 R HN 0.880 nan 8.270 nan 0.000 0.422 212 G N 3.054 111.948 108.800 0.157 0.000 2.234 212 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 212 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 212 G C 0.085 175.040 174.900 0.092 0.000 0.987 212 G CA 0.476 45.636 45.100 0.101 0.000 0.625 212 G HN 0.710 nan 8.290 nan 0.000 0.532 213 E N 1.102 121.371 120.200 0.115 0.000 2.238 213 E HA 0.396 4.747 4.350 0.002 0.000 0.264 213 E C 0.684 177.333 176.600 0.081 0.000 1.136 213 E CA -0.072 56.385 56.400 0.094 0.000 0.929 213 E CB -0.371 29.397 29.700 0.112 0.000 1.010 213 E HN 0.435 nan 8.360 nan 0.000 0.440 214 C N 0.000 119.336 119.300 0.059 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.764 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568