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 1f2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLFISPGAC SLAPHIALRE TGADFEAVKV DLAVRKTEAG EDFLTVNPSG DATA SEQUENCE KVPALTLDSG ETLTENPAIL LYIADQNPAS GLAPAEGSLD RYRLLSRLSF DATA SEQUENCE LGSEFHKAFV PLFAPATSDE AKAAAAESVK NHLAALDKEL AGRDHYAGNA DATA SEQUENCE FSVADIYLYV MLGWPAYVGI DMAAYPALGA YAGKIAQRPA VGAALKAEGL DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.685 32.600 0.141 0.000 1.302 2 K N 3.840 124.253 120.400 0.023 0.000 2.345 2 K HA 0.702 5.024 4.320 0.003 0.000 0.255 2 K C -1.624 174.880 176.600 -0.160 0.000 0.934 2 K CA -0.909 55.313 56.287 -0.108 0.000 0.801 2 K CB 2.679 35.034 32.500 -0.242 0.000 1.137 2 K HN 0.553 nan 8.250 nan 0.000 0.424 3 L N 3.741 124.853 121.223 -0.185 0.000 2.305 3 L HA 0.483 4.825 4.340 0.003 0.000 0.284 3 L C -1.483 175.209 176.870 -0.297 0.000 1.013 3 L CA -0.306 54.450 54.840 -0.139 0.000 0.819 3 L CB 0.398 42.404 42.059 -0.089 0.000 1.227 3 L HN 0.438 nan 8.230 nan 0.000 0.417 4 F N 6.560 126.517 119.950 0.012 0.000 2.411 4 F HA 0.567 5.096 4.527 0.003 0.000 0.350 4 F C 0.574 176.314 175.800 -0.100 0.000 1.114 4 F CA -0.255 57.709 58.000 -0.060 0.000 1.135 4 F CB 0.820 39.820 39.000 -0.001 0.000 1.120 4 F HN 0.448 nan 8.300 nan 0.000 0.495 5 I N -0.980 119.575 120.570 -0.026 0.000 3.264 5 I HA 0.804 4.975 4.170 0.003 0.000 0.315 5 I C -1.057 175.020 176.117 -0.067 0.000 1.154 5 I CA -0.875 60.406 61.300 -0.033 0.000 0.962 5 I CB 2.424 40.399 38.000 -0.042 0.000 1.265 5 I HN 0.363 nan 8.210 nan 0.000 0.463 6 S N 2.318 117.997 115.700 -0.035 0.000 2.736 6 S HA 0.569 5.041 4.470 0.003 0.000 0.285 6 S C -2.776 171.810 174.600 -0.022 0.000 1.163 6 S CA -1.085 57.084 58.200 -0.050 0.000 1.025 6 S CB 1.325 64.484 63.200 -0.069 0.000 1.030 6 S HN 0.516 nan 8.310 nan 0.000 0.486 7 P HA 0.065 nan 4.420 nan 0.000 0.257 7 P C 1.017 178.299 177.300 -0.030 0.000 1.144 7 P CA 1.926 65.021 63.100 -0.008 0.000 0.761 7 P CB 0.033 31.717 31.700 -0.027 0.000 0.734 8 G N 1.892 110.695 108.800 0.006 0.000 2.220 8 G HA2 -0.269 3.692 3.960 0.003 0.000 0.269 8 G HA3 -0.269 3.692 3.960 0.003 0.000 0.269 8 G C 0.609 175.540 174.900 0.052 0.000 0.977 8 G CA 0.266 45.368 45.100 0.003 0.000 0.634 8 G HN 0.867 nan 8.290 nan 0.000 0.539 9 A N -0.498 122.335 122.820 0.022 0.000 2.251 9 A HA 0.538 4.860 4.320 0.003 0.000 0.278 9 A C 2.250 179.961 177.584 0.211 0.000 1.206 9 A CA 0.901 52.956 52.037 0.030 0.000 0.822 9 A CB -0.305 18.682 19.000 -0.022 0.000 1.187 9 A HN 1.628 nan 8.150 nan 0.000 0.504 10 C N -1.017 118.441 119.300 0.263 0.000 2.409 10 C HA -0.055 4.406 4.460 0.003 0.000 0.288 10 C C 2.431 177.555 174.990 0.224 0.000 1.395 10 C CA 0.912 60.126 59.018 0.327 0.000 1.792 10 C CB -2.198 25.744 27.740 0.336 0.000 1.847 10 C HN 0.919 nan 8.230 nan 0.000 0.534 11 S N 1.012 116.813 115.700 0.170 0.000 2.555 11 S HA -0.034 4.437 4.470 0.003 0.000 0.230 11 S C 1.473 176.158 174.600 0.142 0.000 0.978 11 S CA 0.878 59.157 58.200 0.132 0.000 0.934 11 S CB -0.660 62.599 63.200 0.099 0.000 0.766 11 S HN 0.597 nan 8.310 nan 0.000 0.533 12 L N 1.702 123.018 121.223 0.156 0.000 2.201 12 L HA 0.232 4.574 4.340 0.003 0.000 0.212 12 L C 2.443 179.400 176.870 0.144 0.000 1.105 12 L CA 1.257 56.196 54.840 0.165 0.000 0.775 12 L CB -1.180 40.953 42.059 0.122 0.000 0.913 12 L HN 0.322 nan 8.230 nan 0.000 0.440 13 A N 0.476 123.373 122.820 0.127 0.000 1.845 13 A HA -0.084 4.238 4.320 0.003 0.000 0.215 13 A C 0.113 177.729 177.584 0.053 0.000 1.195 13 A CA 1.866 53.966 52.037 0.105 0.000 0.616 13 A CB -2.049 17.024 19.000 0.122 0.000 0.832 13 A HN 0.437 nan 8.150 nan 0.000 0.443 14 P HA -0.161 nan 4.420 nan 0.000 0.216 14 P C 1.391 178.687 177.300 -0.005 0.000 1.150 14 P CA 1.545 64.636 63.100 -0.016 0.000 0.837 14 P CB -0.279 31.410 31.700 -0.018 0.000 0.786 15 H N -0.376 118.654 119.070 -0.067 0.000 2.290 15 H HA -0.097 4.461 4.556 0.003 0.000 0.298 15 H C 1.877 177.168 175.328 -0.061 0.000 1.087 15 H CA 1.168 57.173 56.048 -0.072 0.000 1.291 15 H CB -0.324 29.456 29.762 0.030 0.000 1.369 15 H HN -0.000 nan 8.280 nan 0.000 0.492 16 I N 0.731 121.324 120.570 0.038 0.000 2.226 16 I HA -0.253 3.918 4.170 0.003 0.000 0.245 16 I C 2.922 179.043 176.117 0.006 0.000 1.100 16 I CA 0.871 62.160 61.300 -0.019 0.000 1.374 16 I CB -0.400 37.615 38.000 0.025 0.000 1.057 16 I HN 0.379 nan 8.210 nan 0.000 0.413 17 A N 0.980 123.799 122.820 -0.002 0.000 1.908 17 A HA -0.185 4.137 4.320 0.003 0.000 0.218 17 A C 2.312 179.854 177.584 -0.069 0.000 1.181 17 A CA 1.517 53.541 52.037 -0.023 0.000 0.627 17 A CB -0.874 18.100 19.000 -0.043 0.000 0.818 17 A HN 0.391 nan 8.150 nan 0.000 0.445 18 L N -1.293 119.820 121.223 -0.183 0.000 2.083 18 L HA -0.173 4.169 4.340 0.003 0.000 0.209 18 L C 2.867 179.665 176.870 -0.120 0.000 1.083 18 L CA 1.348 55.983 54.840 -0.340 0.000 0.752 18 L CB -0.343 41.075 42.059 -1.068 0.000 0.899 18 L HN 0.360 nan 8.230 nan 0.000 0.433 19 R N -0.641 119.857 120.500 -0.003 0.000 2.090 19 R HA -0.102 4.240 4.340 0.003 0.000 0.228 19 R C 2.176 178.516 176.300 0.067 0.000 1.110 19 R CA 0.722 56.897 56.100 0.126 0.000 0.973 19 R CB -0.112 30.262 30.300 0.123 0.000 0.869 19 R HN 0.300 nan 8.270 nan 0.000 0.440 20 E N 0.124 120.349 120.200 0.041 0.000 2.110 20 E HA -0.148 4.204 4.350 0.003 0.000 0.193 20 E C 1.975 178.600 176.600 0.041 0.000 0.988 20 E CA 1.951 58.383 56.400 0.052 0.000 0.804 20 E CB -0.170 29.593 29.700 0.104 0.000 0.745 20 E HN 0.442 nan 8.360 nan 0.000 0.458 21 T N -2.770 111.800 114.554 0.027 0.000 3.085 21 T HA 0.156 4.507 4.350 0.003 0.000 0.263 21 T C 1.499 176.220 174.700 0.035 0.000 1.127 21 T CA 0.836 62.947 62.100 0.018 0.000 1.103 21 T CB 0.049 68.914 68.868 -0.006 0.000 0.921 21 T HN 0.251 nan 8.240 nan 0.000 0.510 22 G N 1.331 110.168 108.800 0.062 0.000 2.160 22 G HA2 -0.053 3.909 3.960 0.003 0.000 0.251 22 G HA3 -0.053 3.909 3.960 0.003 0.000 0.251 22 G C 0.270 175.235 174.900 0.109 0.000 1.008 22 G CA 0.028 45.178 45.100 0.083 0.000 0.724 22 G HN 1.187 nan 8.290 nan 0.000 0.514 23 A N -0.421 122.479 122.820 0.134 0.000 2.366 23 A HA 0.549 4.870 4.320 0.003 0.000 0.249 23 A C 0.275 178.032 177.584 0.289 0.000 1.084 23 A CA -0.072 52.063 52.037 0.163 0.000 0.794 23 A CB 0.454 19.526 19.000 0.120 0.000 1.034 23 A HN 0.260 nan 8.150 nan 0.000 0.491 24 D N 0.840 121.363 120.400 0.205 0.000 2.280 24 D HA 0.563 5.205 4.640 0.003 0.000 0.243 24 D C -0.668 175.774 176.300 0.236 0.000 1.129 24 D CA 0.709 54.802 54.000 0.154 0.000 0.848 24 D CB 0.859 41.694 40.800 0.059 0.000 1.107 24 D HN 0.408 nan 8.370 nan 0.000 0.471 25 F N -0.515 119.432 119.950 -0.005 0.000 2.831 25 F HA 0.516 5.045 4.527 0.003 0.000 0.318 25 F C -1.429 174.339 175.800 -0.053 0.000 1.174 25 F CA -1.287 56.698 58.000 -0.025 0.000 0.918 25 F CB 1.174 40.163 39.000 -0.019 0.000 1.364 25 F HN 0.146 nan 8.300 nan 0.000 0.475 26 E N 1.456 121.576 120.200 -0.133 0.000 2.292 26 E HA 0.762 5.113 4.350 0.003 0.000 0.272 26 E C -1.839 174.698 176.600 -0.105 0.000 0.881 26 E CA -1.377 54.853 56.400 -0.284 0.000 0.754 26 E CB 2.199 31.780 29.700 -0.197 0.000 1.201 26 E HN 1.068 nan 8.360 nan 0.000 0.425 27 A N 3.135 125.853 122.820 -0.170 0.000 2.252 27 A HA 0.476 4.798 4.320 0.003 0.000 0.309 27 A C -0.479 176.967 177.584 -0.231 0.000 1.285 27 A CA -0.740 51.195 52.037 -0.170 0.000 0.900 27 A CB 0.808 19.660 19.000 -0.246 0.000 1.157 27 A HN 0.432 nan 8.150 nan 0.000 0.536 28 V N 4.836 124.548 119.914 -0.336 0.000 2.333 28 V HA 0.158 4.280 4.120 0.003 0.000 0.274 28 V C 0.307 176.308 176.094 -0.154 0.000 1.028 28 V CA -0.594 61.541 62.300 -0.274 0.000 0.851 28 V CB 0.747 32.303 31.823 -0.444 0.000 1.000 28 V HN 0.875 nan 8.190 nan 0.000 0.456 29 K N 3.524 123.865 120.400 -0.099 0.000 2.326 29 K HA 0.499 4.820 4.320 0.003 0.000 0.275 29 K C -0.673 175.882 176.600 -0.074 0.000 1.018 29 K CA -0.316 55.923 56.287 -0.080 0.000 0.962 29 K CB 1.392 33.856 32.500 -0.060 0.000 0.953 29 K HN 0.426 nan 8.250 nan 0.000 0.475 30 V N 2.074 121.911 119.914 -0.128 0.000 2.604 30 V HA 0.058 4.179 4.120 0.003 0.000 0.305 30 V C -0.305 175.709 176.094 -0.134 0.000 1.043 30 V CA -0.887 61.298 62.300 -0.192 0.000 0.888 30 V CB 1.814 33.331 31.823 -0.509 0.000 0.995 30 V HN 0.735 nan 8.190 nan 0.000 0.429 31 D N 3.930 124.280 120.400 -0.084 0.000 2.422 31 D HA 0.234 4.876 4.640 0.003 0.000 0.227 31 D C 0.994 177.268 176.300 -0.043 0.000 1.190 31 D CA -0.072 53.897 54.000 -0.051 0.000 0.905 31 D CB 1.182 41.967 40.800 -0.024 0.000 1.034 31 D HN 0.486 nan 8.370 nan 0.000 0.507 32 L N 2.935 124.128 121.223 -0.051 0.000 2.191 32 L HA -0.135 4.206 4.340 0.003 0.000 0.212 32 L C 2.455 179.326 176.870 0.002 0.000 1.103 32 L CA 0.847 55.675 54.840 -0.019 0.000 0.769 32 L CB -0.235 41.807 42.059 -0.028 0.000 0.908 32 L HN 0.394 nan 8.230 nan 0.000 0.438 33 A N 0.090 122.904 122.820 -0.010 0.000 1.972 33 A HA -0.121 4.201 4.320 0.003 0.000 0.219 33 A C 1.894 179.482 177.584 0.007 0.000 1.169 33 A CA 1.982 54.017 52.037 -0.004 0.000 0.635 33 A CB -0.380 18.614 19.000 -0.011 0.000 0.810 33 A HN 0.360 nan 8.150 nan 0.000 0.446 34 V N -6.428 113.493 119.914 0.011 0.000 3.330 34 V HA 0.471 4.592 4.120 0.003 0.000 0.309 34 V C 0.419 176.537 176.094 0.039 0.000 1.481 34 V CA 0.014 62.326 62.300 0.020 0.000 1.068 34 V CB -0.644 31.186 31.823 0.013 0.000 0.935 34 V HN 0.350 nan 8.190 nan 0.000 0.453 35 R N 0.905 121.440 120.500 0.059 0.000 3.264 35 R HA -0.165 4.177 4.340 0.003 0.000 0.251 35 R C -0.248 176.127 176.300 0.125 0.000 0.971 35 R CA 1.016 57.190 56.100 0.124 0.000 0.658 35 R CB -2.059 28.316 30.300 0.125 0.000 1.095 35 R HN 0.793 nan 8.270 nan 0.000 0.443 36 K N -0.405 120.039 120.400 0.073 0.000 2.397 36 K HA 0.407 4.729 4.320 0.003 0.000 0.253 36 K C 0.174 176.801 176.600 0.045 0.000 0.932 36 K CA -0.532 55.796 56.287 0.068 0.000 0.795 36 K CB 2.099 34.623 32.500 0.040 0.000 1.159 36 K HN 0.221 nan 8.250 nan 0.000 0.424 37 T N -1.666 112.938 114.554 0.083 0.000 2.913 37 T HA 0.081 4.432 4.350 0.003 0.000 0.287 37 T C 1.046 175.782 174.700 0.060 0.000 1.008 37 T CA -0.682 61.471 62.100 0.087 0.000 1.067 37 T CB 1.027 70.033 68.868 0.230 0.000 0.996 37 T HN 0.725 nan 8.240 nan 0.000 0.513 38 E N 0.691 120.912 120.200 0.034 0.000 2.533 38 E HA 0.037 4.388 4.350 0.003 0.000 0.203 38 E C 1.313 177.927 176.600 0.024 0.000 1.101 38 E CA 0.542 56.950 56.400 0.013 0.000 0.894 38 E CB -0.387 29.306 29.700 -0.012 0.000 0.843 38 E HN 0.714 nan 8.360 nan 0.000 0.552 39 A N 0.381 123.234 122.820 0.055 0.000 2.390 39 A HA 0.534 4.855 4.320 0.003 0.000 0.232 39 A C 1.738 179.355 177.584 0.056 0.000 1.233 39 A CA 0.359 52.430 52.037 0.056 0.000 0.907 39 A CB 0.246 19.299 19.000 0.088 0.000 0.967 39 A HN 0.476 nan 8.150 nan 0.000 0.512 40 G N -0.175 108.658 108.800 0.055 0.000 2.358 40 G HA2 -0.252 3.709 3.960 0.003 0.000 0.224 40 G HA3 -0.252 3.709 3.960 0.003 0.000 0.224 40 G C 0.148 175.081 174.900 0.055 0.000 1.073 40 G CA 0.142 45.269 45.100 0.045 0.000 0.635 40 G HN 0.581 nan 8.290 nan 0.000 0.509 41 E N 1.413 121.658 120.200 0.075 0.000 2.459 41 E HA 0.298 4.650 4.350 0.003 0.000 0.264 41 E C -0.207 176.439 176.600 0.077 0.000 1.055 41 E CA 0.548 56.992 56.400 0.073 0.000 0.957 41 E CB 0.445 30.202 29.700 0.096 0.000 0.952 41 E HN 0.362 nan 8.360 nan 0.000 0.448 42 D N 1.548 121.977 120.400 0.048 0.000 2.365 42 D HA -0.027 4.615 4.640 0.003 0.000 0.237 42 D C 0.199 176.526 176.300 0.047 0.000 1.190 42 D CA -0.255 53.772 54.000 0.046 0.000 0.867 42 D CB 0.148 40.953 40.800 0.008 0.000 1.050 42 D HN 0.338 nan 8.370 nan 0.000 0.491 43 F N 3.908 123.810 119.950 -0.079 0.000 2.287 43 F HA -0.144 4.385 4.527 0.003 0.000 0.301 43 F C 1.400 177.106 175.800 -0.158 0.000 1.069 43 F CA 1.183 59.093 58.000 -0.151 0.000 1.372 43 F CB -0.092 38.836 39.000 -0.120 0.000 1.056 43 F HN 0.515 nan 8.300 nan 0.000 0.523 44 L N -0.927 120.161 121.223 -0.225 0.000 2.362 44 L HA -0.193 4.148 4.340 0.003 0.000 0.219 44 L C 2.083 178.776 176.870 -0.295 0.000 1.134 44 L CA 1.359 56.024 54.840 -0.291 0.000 0.807 44 L CB -0.918 41.061 42.059 -0.134 0.000 0.927 44 L HN 0.094 nan 8.230 nan 0.000 0.447 45 T N -1.146 113.260 114.554 -0.246 0.000 2.978 45 T HA -0.046 4.305 4.350 0.003 0.000 0.262 45 T C 1.960 176.502 174.700 -0.263 0.000 1.063 45 T CA 0.673 62.657 62.100 -0.193 0.000 1.140 45 T CB 0.221 69.022 68.868 -0.112 0.000 0.886 45 T HN 0.059 nan 8.240 nan 0.000 0.470 46 V N 1.484 121.150 119.914 -0.414 0.000 2.346 46 V HA 0.101 4.223 4.120 0.003 0.000 0.244 46 V C 0.876 176.640 176.094 -0.551 0.000 1.037 46 V CA 0.873 62.878 62.300 -0.492 0.000 1.029 46 V CB -0.299 31.078 31.823 -0.743 0.000 0.663 46 V HN 0.400 nan 8.190 nan 0.000 0.454 47 N N -0.003 118.197 118.700 -0.833 0.000 2.577 47 N HA 0.275 5.017 4.740 0.003 0.000 0.275 47 N C -1.880 173.321 175.510 -0.515 0.000 1.091 47 N CA -1.885 50.791 53.050 -0.623 0.000 0.843 47 N CB 1.971 40.063 38.487 -0.658 0.000 1.295 47 N HN -0.097 nan 8.380 nan 0.000 0.530 48 P HA -0.202 nan 4.420 nan 0.000 0.218 48 P C 0.846 178.048 177.300 -0.163 0.000 1.146 48 P CA 1.265 64.241 63.100 -0.207 0.000 0.820 48 P CB 0.199 31.815 31.700 -0.140 0.000 0.778 49 S N -1.582 114.028 115.700 -0.150 0.000 2.489 49 S HA 0.171 4.642 4.470 0.003 0.000 0.228 49 S C 1.757 176.323 174.600 -0.058 0.000 0.995 49 S CA 0.731 58.882 58.200 -0.081 0.000 0.934 49 S CB -1.387 61.784 63.200 -0.048 0.000 0.771 49 S HN 0.330 nan 8.310 nan 0.000 0.522 50 G N 0.977 109.701 108.800 -0.126 0.000 2.143 50 G HA2 -0.254 3.707 3.960 0.003 0.000 0.248 50 G HA3 -0.254 3.707 3.960 0.003 0.000 0.248 50 G C -0.138 174.923 174.900 0.268 0.000 0.991 50 G CA 0.408 45.520 45.100 0.020 0.000 0.689 50 G HN 0.623 nan 8.290 nan 0.000 0.522 51 K N -0.158 120.372 120.400 0.216 0.000 2.156 51 K HA 0.703 5.025 4.320 0.003 0.000 0.254 51 K C 0.479 177.304 176.600 0.375 0.000 0.950 51 K CA -0.486 55.956 56.287 0.258 0.000 0.849 51 K CB 2.716 35.294 32.500 0.130 0.000 1.100 51 K HN 0.509 nan 8.250 nan 0.000 0.434 52 V N -1.086 118.978 119.914 0.251 0.000 2.850 52 V HA 0.589 4.710 4.120 0.003 0.000 0.315 52 V C -2.335 173.867 176.094 0.179 0.000 1.064 52 V CA -2.214 60.213 62.300 0.211 0.000 0.979 52 V CB 1.174 33.036 31.823 0.066 0.000 1.039 52 V HN 0.689 nan 8.190 nan 0.000 0.452 53 P HA 0.646 nan 4.420 nan 0.000 0.276 53 P C -0.817 176.610 177.300 0.211 0.000 1.252 53 P CA -0.324 62.878 63.100 0.171 0.000 0.802 53 P CB 1.710 33.480 31.700 0.117 0.000 1.035 54 A N 1.042 124.029 122.820 0.278 0.000 2.517 54 A HA 0.601 4.923 4.320 0.003 0.000 0.297 54 A C -1.824 175.954 177.584 0.323 0.000 1.050 54 A CA -0.548 51.659 52.037 0.283 0.000 0.694 54 A CB 1.238 20.442 19.000 0.339 0.000 1.277 54 A HN 0.480 nan 8.150 nan 0.000 0.400 55 L N 1.806 123.134 121.223 0.176 0.000 2.372 55 L HA 0.643 4.985 4.340 0.003 0.000 0.274 55 L C -0.353 176.561 176.870 0.075 0.000 0.988 55 L CA 0.274 55.179 54.840 0.107 0.000 0.833 55 L CB 1.985 44.033 42.059 -0.018 0.000 1.236 55 L HN 0.640 nan 8.230 nan 0.000 0.410 56 T N 6.103 120.747 114.554 0.149 0.000 2.729 56 T HA 0.475 4.827 4.350 0.003 0.000 0.296 56 T C 0.298 175.010 174.700 0.020 0.000 0.928 56 T CA -0.257 61.905 62.100 0.104 0.000 1.045 56 T CB 0.135 69.122 68.868 0.199 0.000 0.902 56 T HN 0.414 nan 8.240 nan 0.000 0.500 57 L N 2.521 123.714 121.223 -0.049 0.000 2.466 57 L HA 0.283 4.625 4.340 0.003 0.000 0.257 57 L C 1.357 178.242 176.870 0.026 0.000 1.189 57 L CA -0.789 54.015 54.840 -0.060 0.000 0.813 57 L CB 0.375 42.333 42.059 -0.168 0.000 1.118 57 L HN 0.524 nan 8.230 nan 0.000 0.471 58 D N -0.253 120.190 120.400 0.072 0.000 2.350 58 D HA -0.091 4.551 4.640 0.003 0.000 0.216 58 D C 1.727 178.062 176.300 0.058 0.000 0.968 58 D CA 1.116 55.159 54.000 0.071 0.000 0.894 58 D CB 0.153 41.005 40.800 0.087 0.000 0.909 58 D HN 0.625 nan 8.370 nan 0.000 0.520 59 S N -1.344 114.390 115.700 0.056 0.000 2.575 59 S HA 0.357 4.829 4.470 0.003 0.000 0.215 59 S C 1.683 176.299 174.600 0.026 0.000 0.966 59 S CA 0.377 58.604 58.200 0.045 0.000 0.911 59 S CB 0.820 64.054 63.200 0.057 0.000 0.780 59 S HN 0.281 nan 8.310 nan 0.000 0.514 60 G N 0.772 109.585 108.800 0.021 0.000 2.284 60 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 60 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 60 G C -0.179 174.725 174.900 0.005 0.000 1.009 60 G CA -0.137 44.973 45.100 0.016 0.000 0.625 60 G HN 0.564 nan 8.290 nan 0.000 0.501 61 E N 0.929 121.122 120.200 -0.012 0.000 2.371 61 E HA 0.610 4.962 4.350 0.003 0.000 0.257 61 E C -0.060 176.518 176.600 -0.037 0.000 1.134 61 E CA 0.228 56.611 56.400 -0.028 0.000 0.919 61 E CB 0.740 30.416 29.700 -0.039 0.000 1.025 61 E HN 0.119 nan 8.360 nan 0.000 0.438 62 T N 1.614 116.145 114.554 -0.038 0.000 2.770 62 T HA 0.405 4.756 4.350 0.003 0.000 0.283 62 T C -0.911 173.757 174.700 -0.052 0.000 0.988 62 T CA -0.644 61.439 62.100 -0.027 0.000 0.957 62 T CB 0.401 69.253 68.868 -0.027 0.000 0.930 62 T HN 0.149 nan 8.240 nan 0.000 0.443 63 L N 4.568 125.751 121.223 -0.066 0.000 2.309 63 L HA 0.741 5.082 4.340 0.003 0.000 0.282 63 L C 0.437 177.292 176.870 -0.024 0.000 1.036 63 L CA 0.078 54.873 54.840 -0.074 0.000 0.806 63 L CB 1.379 43.343 42.059 -0.158 0.000 1.220 63 L HN 0.818 nan 8.230 nan 0.000 0.429 64 T N 0.687 115.232 114.554 -0.014 0.000 2.907 64 T HA 0.759 5.111 4.350 0.003 0.000 0.290 64 T C -1.236 173.475 174.700 0.019 0.000 1.066 64 T CA -0.730 61.378 62.100 0.014 0.000 1.012 64 T CB 1.761 70.632 68.868 0.004 0.000 1.184 64 T HN 0.601 nan 8.240 nan 0.000 0.522 65 E N 1.025 121.250 120.200 0.041 0.000 7.510 65 E HA -0.123 4.229 4.350 0.003 0.000 0.317 65 E C 0.196 176.810 176.600 0.023 0.000 0.733 65 E CA -0.135 56.294 56.400 0.049 0.000 1.377 65 E CB -0.879 28.846 29.700 0.042 0.000 0.921 65 E HN 0.790 nan 8.360 nan 0.000 0.263 66 N N 2.123 120.834 118.700 0.018 0.000 2.060 66 N HA -0.140 4.602 4.740 0.003 0.000 0.195 66 N C -0.933 174.456 175.510 -0.201 0.000 1.028 66 N CA 2.136 55.108 53.050 -0.130 0.000 0.861 66 N CB -0.525 37.798 38.487 -0.273 0.000 1.029 66 N HN 0.325 nan 8.380 nan 0.000 0.428 67 P HA -0.078 nan 4.420 nan 0.000 0.215 67 P C 1.144 178.429 177.300 -0.024 0.000 1.157 67 P CA 1.782 64.850 63.100 -0.053 0.000 0.868 67 P CB -0.111 31.628 31.700 0.064 0.000 0.788 68 A N -0.680 122.142 122.820 0.004 0.000 1.877 68 A HA -0.175 4.146 4.320 0.003 0.000 0.216 68 A C 2.238 179.846 177.584 0.039 0.000 1.186 68 A CA 1.517 53.569 52.037 0.026 0.000 0.620 68 A CB -1.640 17.375 19.000 0.024 0.000 0.822 68 A HN 0.082 nan 8.150 nan 0.000 0.443 69 I N -0.344 120.229 120.570 0.007 0.000 2.163 69 I HA -0.278 3.894 4.170 0.003 0.000 0.243 69 I C 2.444 178.580 176.117 0.032 0.000 1.085 69 I CA 1.256 62.566 61.300 0.016 0.000 1.347 69 I CB -0.441 37.551 38.000 -0.013 0.000 1.044 69 I HN 0.294 nan 8.210 nan 0.000 0.408 70 L N -0.122 121.074 121.223 -0.045 0.000 2.046 70 L HA -0.243 4.099 4.340 0.003 0.000 0.208 70 L C 2.592 179.447 176.870 -0.025 0.000 1.077 70 L CA 1.076 55.876 54.840 -0.067 0.000 0.747 70 L CB -0.504 41.459 42.059 -0.160 0.000 0.896 70 L HN 0.265 nan 8.230 nan 0.000 0.432 71 L N -1.114 120.105 121.223 -0.008 0.000 2.046 71 L HA -0.267 4.075 4.340 0.003 0.000 0.208 71 L C 2.457 179.333 176.870 0.010 0.000 1.077 71 L CA 1.705 56.540 54.840 -0.007 0.000 0.747 71 L CB -0.664 41.395 42.059 -0.001 0.000 0.896 71 L HN 0.175 nan 8.230 nan 0.000 0.432 72 Y N -0.145 120.127 120.300 -0.046 0.000 2.128 72 Y HA -0.266 4.285 4.550 0.003 0.000 0.284 72 Y C 2.334 178.209 175.900 -0.041 0.000 1.154 72 Y CA 2.058 60.136 58.100 -0.036 0.000 1.149 72 Y CB -0.240 38.205 38.460 -0.026 0.000 0.976 72 Y HN 0.197 nan 8.280 nan 0.000 0.505 73 I N 0.026 120.664 120.570 0.113 0.000 2.163 73 I HA -0.371 3.801 4.170 0.003 0.000 0.243 73 I C 2.670 178.738 176.117 -0.082 0.000 1.085 73 I CA 1.336 62.648 61.300 0.020 0.000 1.347 73 I CB -0.804 37.201 38.000 0.008 0.000 1.044 73 I HN 0.356 nan 8.210 nan 0.000 0.408 74 A N 0.489 123.263 122.820 -0.078 0.000 1.902 74 A HA -0.228 4.094 4.320 0.003 0.000 0.217 74 A C 1.915 179.430 177.584 -0.116 0.000 1.181 74 A CA 2.010 53.997 52.037 -0.084 0.000 0.623 74 A CB -0.584 18.372 19.000 -0.075 0.000 0.818 74 A HN 0.347 nan 8.150 nan 0.000 0.443 75 D N -0.269 120.035 120.400 -0.161 0.000 2.218 75 D HA -0.121 4.521 4.640 0.003 0.000 0.204 75 D C 1.943 178.114 176.300 -0.216 0.000 0.976 75 D CA 0.968 54.858 54.000 -0.185 0.000 0.853 75 D CB -0.269 40.404 40.800 -0.212 0.000 0.939 75 D HN 0.346 nan 8.370 nan 0.000 0.481 76 Q N 0.016 119.645 119.800 -0.284 0.000 2.291 76 Q HA -0.070 4.272 4.340 0.003 0.000 0.206 76 Q C 0.535 176.463 176.000 -0.120 0.000 0.976 76 Q CA 0.725 56.387 55.803 -0.236 0.000 0.875 76 Q CB -0.256 28.339 28.738 -0.239 0.000 0.927 76 Q HN 0.168 nan 8.270 nan 0.000 0.450 77 N N 0.214 118.857 118.700 -0.095 0.000 2.716 77 N HA 0.131 4.873 4.740 0.003 0.000 0.253 77 N C -2.204 173.276 175.510 -0.051 0.000 1.170 77 N CA -1.869 51.147 53.050 -0.055 0.000 0.807 77 N CB 1.257 39.725 38.487 -0.032 0.000 1.183 77 N HN -0.189 nan 8.380 nan 0.000 0.524 78 P HA -0.073 nan 4.420 nan 0.000 0.222 78 P C 0.841 178.123 177.300 -0.030 0.000 1.147 78 P CA 0.614 63.687 63.100 -0.045 0.000 0.790 78 P CB 0.330 32.003 31.700 -0.044 0.000 0.780 79 A N 0.805 123.611 122.820 -0.023 0.000 2.119 79 A HA -0.082 4.240 4.320 0.003 0.000 0.217 79 A C 2.353 179.932 177.584 -0.010 0.000 1.153 79 A CA 1.652 53.681 52.037 -0.015 0.000 0.692 79 A CB -1.133 17.860 19.000 -0.011 0.000 0.799 79 A HN 0.394 nan 8.150 nan 0.000 0.458 80 S N -1.389 114.305 115.700 -0.010 0.000 2.470 80 S HA 0.316 4.787 4.470 0.003 0.000 0.225 80 S C 1.472 176.075 174.600 0.005 0.000 1.006 80 S CA 0.990 59.191 58.200 0.002 0.000 0.934 80 S CB -0.699 62.504 63.200 0.005 0.000 0.778 80 S HN 1.853 nan 8.310 nan 0.000 0.517 81 G N 1.465 110.257 108.800 -0.013 0.000 2.323 81 G HA2 -0.212 3.749 3.960 0.003 0.000 0.292 81 G HA3 -0.212 3.749 3.960 0.003 0.000 0.292 81 G C 0.284 175.170 174.900 -0.023 0.000 1.040 81 G CA 0.583 45.671 45.100 -0.020 0.000 0.942 81 G HN 0.565 nan 8.290 nan 0.000 0.506 82 L N -0.810 120.394 121.223 -0.032 0.000 2.591 82 L HA 0.498 4.840 4.340 0.003 0.000 0.228 82 L C 1.320 178.137 176.870 -0.089 0.000 1.133 82 L CA 0.821 55.626 54.840 -0.058 0.000 0.880 82 L CB -0.121 41.909 42.059 -0.048 0.000 1.033 82 L HN 0.708 nan 8.230 nan 0.000 0.450 83 A N -0.157 122.618 122.820 -0.074 0.000 2.577 83 A HA 0.633 4.954 4.320 0.003 0.000 0.297 83 A C -2.630 174.911 177.584 -0.071 0.000 1.060 83 A CA -0.937 51.054 52.037 -0.077 0.000 0.697 83 A CB 0.870 19.824 19.000 -0.078 0.000 1.281 83 A HN -0.173 nan 8.150 nan 0.000 0.402 84 P HA 0.408 nan 4.420 nan 0.000 0.271 84 P C 0.205 177.460 177.300 -0.075 0.000 1.233 84 P CA 0.144 63.204 63.100 -0.066 0.000 0.789 84 P CB 0.603 32.264 31.700 -0.065 0.000 0.951 85 A N 1.497 124.281 122.820 -0.060 0.000 2.386 85 A HA 0.120 4.442 4.320 0.003 0.000 0.248 85 A C 0.630 178.171 177.584 -0.071 0.000 1.082 85 A CA -0.360 51.641 52.037 -0.059 0.000 0.789 85 A CB -0.223 18.753 19.000 -0.040 0.000 1.025 85 A HN 0.523 nan 8.150 nan 0.000 0.490 86 E N -0.179 119.979 120.200 -0.070 0.000 2.437 86 E HA 0.261 4.613 4.350 0.003 0.000 0.263 86 E C 1.285 177.862 176.600 -0.037 0.000 1.030 86 E CA 1.617 57.973 56.400 -0.073 0.000 0.934 86 E CB 0.572 30.242 29.700 -0.050 0.000 0.943 86 E HN 1.369 nan 8.360 nan 0.000 0.444 87 G N 2.247 111.036 108.800 -0.017 0.000 2.241 87 G HA2 -0.306 3.656 3.960 0.003 0.000 0.244 87 G HA3 -0.306 3.656 3.960 0.003 0.000 0.244 87 G C 0.335 175.280 174.900 0.075 0.000 0.998 87 G CA 0.459 45.588 45.100 0.048 0.000 0.621 87 G HN 0.689 nan 8.290 nan 0.000 0.519 88 S N 0.237 115.953 115.700 0.028 0.000 2.585 88 S HA 0.692 5.164 4.470 0.003 0.000 0.277 88 S C 1.390 176.064 174.600 0.124 0.000 1.241 88 S CA -0.051 58.180 58.200 0.052 0.000 1.041 88 S CB 2.151 65.354 63.200 0.005 0.000 0.987 88 S HN 0.690 nan 8.310 nan 0.000 0.512 89 L N 0.818 122.142 121.223 0.169 0.000 2.083 89 L HA -0.126 4.216 4.340 0.003 0.000 0.209 89 L C 2.058 179.052 176.870 0.207 0.000 1.083 89 L CA 2.061 57.062 54.840 0.268 0.000 0.752 89 L CB -0.550 41.585 42.059 0.127 0.000 0.899 89 L HN 0.930 nan 8.230 nan 0.000 0.433 90 D N -0.218 120.228 120.400 0.077 0.000 2.265 90 D HA -0.258 4.384 4.640 0.003 0.000 0.208 90 D C 2.247 178.530 176.300 -0.028 0.000 0.977 90 D CA 0.928 54.941 54.000 0.022 0.000 0.871 90 D CB 0.054 40.853 40.800 -0.002 0.000 0.925 90 D HN 0.186 nan 8.370 nan 0.000 0.485 91 R N -1.339 119.096 120.500 -0.108 0.000 2.090 91 R HA -0.128 4.214 4.340 0.003 0.000 0.228 91 R C 1.743 177.865 176.300 -0.296 0.000 1.110 91 R CA 1.010 56.958 56.100 -0.253 0.000 0.973 91 R CB -0.180 29.875 30.300 -0.410 0.000 0.869 91 R HN 0.314 nan 8.270 nan 0.000 0.440 92 Y N -0.140 120.158 120.300 -0.004 0.000 2.314 92 Y HA -0.053 4.498 4.550 0.002 0.000 0.293 92 Y C 2.364 178.261 175.900 -0.006 0.000 1.129 92 Y CA 1.083 59.183 58.100 0.001 0.000 1.201 92 Y CB -0.061 38.400 38.460 0.000 0.000 0.999 92 Y HN -0.028 nan 8.280 nan 0.000 0.541 93 R N -0.294 120.267 120.500 0.102 0.000 2.081 93 R HA -0.174 4.168 4.340 0.003 0.000 0.235 93 R C 2.129 178.424 176.300 -0.009 0.000 1.131 93 R CA 1.556 57.673 56.100 0.028 0.000 0.960 93 R CB -0.745 29.553 30.300 -0.003 0.000 0.856 93 R HN 0.287 nan 8.270 nan 0.000 0.436 94 L N 1.067 122.278 121.223 -0.020 0.000 2.017 94 L HA -0.129 4.213 4.340 0.003 0.000 0.208 94 L C 2.073 178.956 176.870 0.023 0.000 1.073 94 L CA 1.489 56.319 54.840 -0.017 0.000 0.745 94 L CB -0.606 41.429 42.059 -0.040 0.000 0.894 94 L HN 0.110 nan 8.230 nan 0.000 0.432 95 L N -0.916 120.316 121.223 0.016 0.000 2.079 95 L HA -0.171 4.171 4.340 0.003 0.000 0.210 95 L C 2.683 179.615 176.870 0.103 0.000 1.081 95 L CA 2.101 56.974 54.840 0.055 0.000 0.752 95 L CB -1.068 41.016 42.059 0.042 0.000 0.896 95 L HN 0.521 nan 8.230 nan 0.000 0.433 96 S N -1.039 114.717 115.700 0.094 0.000 2.368 96 S HA -0.166 4.306 4.470 0.003 0.000 0.225 96 S C 2.190 176.870 174.600 0.133 0.000 1.030 96 S CA 0.794 59.056 58.200 0.103 0.000 0.999 96 S CB -0.230 63.005 63.200 0.058 0.000 0.844 96 S HN 0.442 nan 8.310 nan 0.000 0.459 97 R N 1.059 121.606 120.500 0.079 0.000 2.081 97 R HA 0.098 4.440 4.340 0.003 0.000 0.235 97 R C 2.358 178.858 176.300 0.333 0.000 1.131 97 R CA 1.144 57.319 56.100 0.126 0.000 0.960 97 R CB -1.445 28.814 30.300 -0.068 0.000 0.856 97 R HN 0.479 nan 8.270 nan 0.000 0.436 98 L N 0.203 121.600 121.223 0.289 0.000 2.083 98 L HA -0.130 4.211 4.340 0.003 0.000 0.209 98 L C 2.580 179.681 176.870 0.386 0.000 1.083 98 L CA 1.463 56.542 54.840 0.399 0.000 0.752 98 L CB -0.561 41.650 42.059 0.254 0.000 0.899 98 L HN 0.203 nan 8.230 nan 0.000 0.433 99 S N -0.057 115.808 115.700 0.275 0.000 2.368 99 S HA -0.217 4.255 4.470 0.003 0.000 0.224 99 S C 1.990 176.734 174.600 0.240 0.000 1.029 99 S CA 1.102 59.442 58.200 0.232 0.000 0.988 99 S CB -0.327 62.983 63.200 0.183 0.000 0.838 99 S HN 0.412 nan 8.310 nan 0.000 0.462 100 F N 1.590 121.626 119.950 0.142 0.000 2.113 100 F HA 0.031 4.560 4.527 0.002 0.000 0.297 100 F C 1.746 177.617 175.800 0.119 0.000 1.103 100 F CA 1.108 59.179 58.000 0.118 0.000 1.248 100 F CB -0.507 38.559 39.000 0.110 0.000 0.999 100 F HN 0.211 nan 8.300 nan 0.000 0.475 101 L N 0.762 122.090 121.223 0.176 0.000 2.042 101 L HA -0.076 4.266 4.340 0.003 0.000 0.210 101 L C 2.716 179.539 176.870 -0.079 0.000 1.076 101 L CA 2.098 56.921 54.840 -0.029 0.000 0.749 101 L CB -1.822 40.157 42.059 -0.133 0.000 0.893 101 L HN 0.331 nan 8.230 nan 0.000 0.432 102 G N -2.683 106.202 108.800 0.141 0.000 2.408 102 G HA2 -0.134 3.828 3.960 0.003 0.000 0.215 102 G HA3 -0.134 3.828 3.960 0.003 0.000 0.215 102 G C 1.643 176.608 174.900 0.108 0.000 1.156 102 G CA 0.780 46.042 45.100 0.270 0.000 0.793 102 G HN 0.425 nan 8.290 nan 0.000 0.535 103 S N -0.001 115.719 115.700 0.033 0.000 2.439 103 S HA 0.095 4.567 4.470 0.003 0.000 0.224 103 S C 2.005 176.547 174.600 -0.097 0.000 1.029 103 S CA 0.627 58.818 58.200 -0.016 0.000 0.946 103 S CB 0.148 63.362 63.200 0.023 0.000 0.797 103 S HN 0.339 nan 8.310 nan 0.000 0.504 104 E N 0.339 120.374 120.200 -0.275 0.000 2.182 104 E HA 0.195 4.547 4.350 0.003 0.000 0.195 104 E C 1.639 177.983 176.600 -0.427 0.000 0.933 104 E CA 0.203 56.364 56.400 -0.399 0.000 0.940 104 E CB -0.738 28.506 29.700 -0.760 0.000 0.945 104 E HN 0.363 nan 8.360 nan 0.000 0.477 105 F N 2.559 121.989 119.950 -0.866 0.000 2.046 105 F HA -0.205 4.323 4.527 0.002 0.000 0.297 105 F C 2.489 178.317 175.800 0.046 0.000 1.123 105 F CA 2.095 59.764 58.000 -0.550 0.000 1.199 105 F CB -0.894 37.849 39.000 -0.428 0.000 0.972 105 F HN 0.234 nan 8.300 nan 0.000 0.474 106 H N -0.225 118.834 119.070 -0.018 0.000 2.352 106 H HA -0.158 4.400 4.556 0.004 0.000 0.299 106 H C 2.002 177.416 175.328 0.143 0.000 1.097 106 H CA 1.311 57.442 56.048 0.138 0.000 1.311 106 H CB 0.123 29.964 29.762 0.132 0.000 1.377 106 H HN -0.003 nan 8.280 nan 0.000 0.504 107 K N 0.455 120.913 120.400 0.098 0.000 2.211 107 K HA -0.012 4.310 4.320 0.003 0.000 0.203 107 K C 2.144 178.739 176.600 -0.008 0.000 1.050 107 K CA 0.812 57.092 56.287 -0.012 0.000 0.945 107 K CB -0.346 32.123 32.500 -0.052 0.000 0.732 107 K HN 0.398 nan 8.250 nan 0.000 0.451 108 A N -0.004 122.801 122.820 -0.024 0.000 2.067 108 A HA -0.083 4.238 4.320 0.003 0.000 0.219 108 A C 1.872 179.291 177.584 -0.274 0.000 1.158 108 A CA 0.960 52.929 52.037 -0.113 0.000 0.661 108 A CB -0.528 18.434 19.000 -0.063 0.000 0.801 108 A HN 0.181 nan 8.150 nan 0.000 0.452 109 F N -0.751 119.048 119.950 -0.252 0.000 2.270 109 F HA -0.056 4.473 4.527 0.002 0.000 0.295 109 F C 2.318 177.708 175.800 -0.683 0.000 1.087 109 F CA 0.979 58.644 58.000 -0.558 0.000 1.365 109 F CB -0.541 38.032 39.000 -0.712 0.000 1.056 109 F HN -0.004 nan 8.300 nan 0.000 0.506 110 V N 1.291 121.102 119.914 -0.171 0.000 2.242 110 V HA -0.354 3.768 4.120 0.003 0.000 0.257 110 V C -0.253 175.769 176.094 -0.120 0.000 1.073 110 V CA 2.589 64.826 62.300 -0.105 0.000 1.058 110 V CB -1.985 29.813 31.823 -0.041 0.000 0.664 110 V HN 0.201 nan 8.190 nan 0.000 0.451 111 P HA -0.142 nan 4.420 nan 0.000 0.217 111 P C 1.741 178.990 177.300 -0.085 0.000 1.148 111 P CA 1.413 64.464 63.100 -0.082 0.000 0.828 111 P CB -0.112 31.540 31.700 -0.080 0.000 0.783 112 L N -3.105 118.007 121.223 -0.186 0.000 2.395 112 L HA -0.001 4.340 4.340 0.003 0.000 0.218 112 L C 1.907 178.801 176.870 0.040 0.000 1.130 112 L CA 0.971 55.730 54.840 -0.135 0.000 0.826 112 L CB -0.563 41.356 42.059 -0.234 0.000 0.941 112 L HN -0.004 nan 8.230 nan 0.000 0.451 113 F N -0.022 119.916 119.950 -0.020 0.000 2.746 113 F HA 0.280 4.809 4.527 0.003 0.000 0.297 113 F C 1.473 177.242 175.800 -0.052 0.000 1.113 113 F CA -0.751 57.209 58.000 -0.068 0.000 1.367 113 F CB 0.238 39.152 39.000 -0.144 0.000 1.111 113 F HN -0.061 nan 8.300 nan 0.000 0.590 114 A N 1.981 124.876 122.820 0.126 0.000 2.354 114 A HA 0.273 4.595 4.320 0.003 0.000 0.269 114 A C -1.393 176.221 177.584 0.049 0.000 1.109 114 A CA -1.227 50.850 52.037 0.066 0.000 0.800 114 A CB 0.071 19.091 19.000 0.032 0.000 1.045 114 A HN -0.030 nan 8.150 nan 0.000 0.489 115 P HA -0.090 nan 4.420 nan 0.000 0.212 115 P C 1.303 178.614 177.300 0.019 0.000 1.179 115 P CA 1.778 64.894 63.100 0.025 0.000 0.898 115 P CB 0.018 31.728 31.700 0.017 0.000 0.775 116 A N -0.209 122.619 122.820 0.014 0.000 2.259 116 A HA -0.013 4.308 4.320 0.003 0.000 0.212 116 A C 1.004 178.592 177.584 0.007 0.000 1.178 116 A CA 0.771 52.814 52.037 0.009 0.000 0.734 116 A CB -1.812 17.192 19.000 0.006 0.000 0.774 116 A HN 0.249 nan 8.150 nan 0.000 0.481 117 T N 1.952 116.512 114.554 0.009 0.000 2.934 117 T HA 0.294 4.645 4.350 0.003 0.000 0.306 117 T C 0.858 175.560 174.700 0.003 0.000 1.042 117 T CA 0.522 62.624 62.100 0.003 0.000 1.145 117 T CB 0.551 69.419 68.868 0.000 0.000 0.982 117 T HN 0.625 nan 8.240 nan 0.000 0.544 118 S N 2.434 118.133 115.700 -0.000 0.000 2.624 118 S HA 0.152 4.624 4.470 0.003 0.000 0.263 118 S C 0.914 175.514 174.600 -0.000 0.000 1.287 118 S CA -0.770 57.430 58.200 0.000 0.000 0.990 118 S CB 0.732 63.931 63.200 -0.002 0.000 0.950 118 S HN 0.623 nan 8.310 nan 0.000 0.561 119 D N 0.849 121.250 120.400 0.001 0.000 2.117 119 D HA -0.098 4.544 4.640 0.003 0.000 0.197 119 D C 1.822 178.120 176.300 -0.003 0.000 0.987 119 D CA 1.471 55.472 54.000 0.002 0.000 0.829 119 D CB -0.213 40.589 40.800 0.004 0.000 0.961 119 D HN 0.744 nan 8.370 nan 0.000 0.460 120 E N 1.019 121.216 120.200 -0.004 0.000 2.051 120 E HA -0.125 4.227 4.350 0.003 0.000 0.192 120 E C 2.191 178.783 176.600 -0.012 0.000 0.991 120 E CA 0.930 57.326 56.400 -0.007 0.000 0.799 120 E CB -0.060 29.637 29.700 -0.006 0.000 0.748 120 E HN 0.166 nan 8.360 nan 0.000 0.449 121 A N 1.694 124.507 122.820 -0.013 0.000 1.933 121 A HA -0.219 4.102 4.320 0.003 0.000 0.218 121 A C 1.980 179.548 177.584 -0.028 0.000 1.175 121 A CA 1.445 53.470 52.037 -0.019 0.000 0.628 121 A CB -0.280 18.709 19.000 -0.017 0.000 0.814 121 A HN 0.042 nan 8.150 nan 0.000 0.444 122 K N -0.455 119.932 120.400 -0.021 0.000 2.057 122 K HA -0.034 4.288 4.320 0.003 0.000 0.206 122 K C 2.319 178.902 176.600 -0.028 0.000 1.050 122 K CA 1.037 57.308 56.287 -0.026 0.000 0.935 122 K CB -0.299 32.196 32.500 -0.008 0.000 0.715 122 K HN 0.440 nan 8.250 nan 0.000 0.439 123 A N 1.443 124.252 122.820 -0.018 0.000 1.933 123 A HA -0.127 4.194 4.320 0.003 0.000 0.218 123 A C 2.334 179.902 177.584 -0.026 0.000 1.175 123 A CA 1.872 53.899 52.037 -0.016 0.000 0.628 123 A CB -0.608 18.387 19.000 -0.009 0.000 0.814 123 A HN 0.342 nan 8.150 nan 0.000 0.444 124 A N -0.192 122.611 122.820 -0.029 0.000 1.898 124 A HA 0.210 4.532 4.320 0.003 0.000 0.216 124 A C 2.506 180.059 177.584 -0.053 0.000 1.181 124 A CA 1.958 53.974 52.037 -0.035 0.000 0.620 124 A CB -0.994 17.988 19.000 -0.030 0.000 0.819 124 A HN 1.002 nan 8.150 nan 0.000 0.442 125 A N 0.036 122.816 122.820 -0.067 0.000 1.877 125 A HA 0.143 4.465 4.320 0.003 0.000 0.216 125 A C 2.540 180.047 177.584 -0.129 0.000 1.186 125 A CA 2.216 54.189 52.037 -0.108 0.000 0.620 125 A CB -1.172 17.750 19.000 -0.129 0.000 0.822 125 A HN 1.101 nan 8.150 nan 0.000 0.443 126 A N -0.221 122.542 122.820 -0.095 0.000 1.892 126 A HA -0.264 4.058 4.320 0.003 0.000 0.218 126 A C 2.061 179.611 177.584 -0.057 0.000 1.188 126 A CA 2.090 54.082 52.037 -0.075 0.000 0.631 126 A CB -0.667 18.316 19.000 -0.027 0.000 0.822 126 A HN 0.718 nan 8.150 nan 0.000 0.447 127 E N -0.599 119.574 120.200 -0.044 0.000 2.110 127 E HA -0.175 4.177 4.350 0.003 0.000 0.193 127 E C 2.164 178.731 176.600 -0.055 0.000 0.988 127 E CA 1.323 57.703 56.400 -0.033 0.000 0.804 127 E CB -0.188 29.495 29.700 -0.028 0.000 0.745 127 E HN 0.560 nan 8.360 nan 0.000 0.458 128 S N -0.613 115.041 115.700 -0.076 0.000 2.368 128 S HA -0.104 4.368 4.470 0.003 0.000 0.224 128 S C 2.001 176.567 174.600 -0.058 0.000 1.029 128 S CA 1.127 59.272 58.200 -0.093 0.000 0.988 128 S CB -0.160 63.002 63.200 -0.063 0.000 0.838 128 S HN 0.243 nan 8.310 nan 0.000 0.462 129 V N 2.018 121.868 119.914 -0.106 0.000 2.343 129 V HA -0.158 3.963 4.120 0.003 0.000 0.247 129 V C 2.487 178.579 176.094 -0.003 0.000 1.051 129 V CA 1.911 64.124 62.300 -0.145 0.000 1.036 129 V CB -0.604 30.925 31.823 -0.491 0.000 0.654 129 V HN 0.466 nan 8.190 nan 0.000 0.451 130 K N 0.039 120.430 120.400 -0.015 0.000 2.097 130 K HA -0.177 4.145 4.320 0.003 0.000 0.206 130 K C 2.176 178.779 176.600 0.006 0.000 1.049 130 K CA 1.368 57.678 56.287 0.039 0.000 0.933 130 K CB -0.341 32.219 32.500 0.099 0.000 0.717 130 K HN 0.440 nan 8.250 nan 0.000 0.442 131 N N 0.631 119.307 118.700 -0.040 0.000 2.188 131 N HA -0.170 4.572 4.740 0.003 0.000 0.184 131 N C 1.625 177.074 175.510 -0.101 0.000 1.018 131 N CA 1.175 54.172 53.050 -0.087 0.000 0.858 131 N CB 0.096 38.484 38.487 -0.165 0.000 0.989 131 N HN 0.328 nan 8.380 nan 0.000 0.426 132 H N 0.872 119.940 119.070 -0.003 0.000 2.363 132 H HA 0.026 4.584 4.556 0.002 0.000 0.301 132 H C 2.309 177.513 175.328 -0.207 0.000 1.074 132 H CA 0.582 56.612 56.048 -0.031 0.000 1.354 132 H CB -0.142 29.667 29.762 0.079 0.000 1.397 132 H HN 0.213 nan 8.280 nan 0.000 0.516 133 L N 0.215 121.367 121.223 -0.119 0.000 2.012 133 L HA -0.187 4.155 4.340 0.003 0.000 0.210 133 L C 2.890 179.484 176.870 -0.462 0.000 1.073 133 L CA 1.087 55.643 54.840 -0.474 0.000 0.748 133 L CB -0.516 41.003 42.059 -0.901 0.000 0.891 133 L HN 0.210 nan 8.230 nan 0.000 0.431 134 A N -0.082 122.615 122.820 -0.204 0.000 1.883 134 A HA -0.203 4.119 4.320 0.003 0.000 0.217 134 A C 2.519 180.104 177.584 0.001 0.000 1.186 134 A CA 1.885 53.957 52.037 0.059 0.000 0.624 134 A CB -0.763 18.317 19.000 0.132 0.000 0.822 134 A HN 0.423 nan 8.150 nan 0.000 0.444 135 A N -0.356 122.443 122.820 -0.035 0.000 1.902 135 A HA -0.023 4.298 4.320 0.003 0.000 0.217 135 A C 2.178 179.719 177.584 -0.072 0.000 1.181 135 A CA 1.485 53.500 52.037 -0.036 0.000 0.623 135 A CB -0.623 18.368 19.000 -0.014 0.000 0.818 135 A HN 0.470 nan 8.150 nan 0.000 0.443 136 L N -0.669 120.474 121.223 -0.133 0.000 2.083 136 L HA -0.212 4.130 4.340 0.003 0.000 0.209 136 L C 2.385 179.162 176.870 -0.155 0.000 1.083 136 L CA 1.826 56.549 54.840 -0.195 0.000 0.752 136 L CB -0.579 41.255 42.059 -0.377 0.000 0.899 136 L HN 0.503 nan 8.230 nan 0.000 0.433 137 D N 0.236 120.574 120.400 -0.104 0.000 2.097 137 D HA -0.254 4.388 4.640 0.003 0.000 0.195 137 D C 2.238 178.534 176.300 -0.006 0.000 0.989 137 D CA 1.339 55.330 54.000 -0.015 0.000 0.827 137 D CB 0.072 40.956 40.800 0.140 0.000 0.966 137 D HN 0.071 nan 8.370 nan 0.000 0.456 138 K N 0.264 120.665 120.400 0.001 0.000 2.063 138 K HA -0.227 4.094 4.320 0.003 0.000 0.208 138 K C 2.129 178.716 176.600 -0.021 0.000 1.048 138 K CA 1.432 57.718 56.287 -0.001 0.000 0.928 138 K CB -0.107 32.393 32.500 -0.001 0.000 0.713 138 K HN 0.208 nan 8.250 nan 0.000 0.442 139 E N 0.366 120.542 120.200 -0.039 0.000 2.047 139 E HA -0.135 4.216 4.350 0.003 0.000 0.191 139 E C 1.844 178.420 176.600 -0.040 0.000 0.987 139 E CA 0.921 57.297 56.400 -0.040 0.000 0.799 139 E CB 0.056 29.734 29.700 -0.037 0.000 0.752 139 E HN 0.323 nan 8.360 nan 0.000 0.449 140 L N 0.138 121.315 121.223 -0.076 0.000 2.599 140 L HA 0.076 4.418 4.340 0.003 0.000 0.230 140 L C 2.110 178.953 176.870 -0.045 0.000 1.141 140 L CA 0.240 55.018 54.840 -0.104 0.000 0.877 140 L CB 0.035 41.915 42.059 -0.298 0.000 1.009 140 L HN 0.176 nan 8.230 nan 0.000 0.447 141 A N -0.096 122.711 122.820 -0.022 0.000 2.016 141 A HA 0.020 4.342 4.320 0.003 0.000 0.217 141 A C 2.203 179.788 177.584 0.001 0.000 1.162 141 A CA 1.303 53.341 52.037 0.002 0.000 0.662 141 A CB -0.499 18.507 19.000 0.009 0.000 0.812 141 A HN 0.395 nan 8.150 nan 0.000 0.450 142 G N -0.939 107.857 108.800 -0.006 0.000 2.838 142 G HA2 0.314 4.276 3.960 0.003 0.000 0.210 142 G HA3 0.314 4.276 3.960 0.003 0.000 0.210 142 G C 0.767 175.668 174.900 0.001 0.000 1.153 142 G CA -0.167 44.931 45.100 -0.003 0.000 0.778 142 G HN 0.533 nan 8.290 nan 0.000 0.539 143 R N -0.738 119.763 120.500 0.001 0.000 2.922 143 R HA 0.483 4.825 4.340 0.003 0.000 0.256 143 R C -0.245 176.055 176.300 -0.000 0.000 1.138 143 R CA -0.799 55.308 56.100 0.012 0.000 0.995 143 R CB 0.852 31.168 30.300 0.026 0.000 1.226 143 R HN -0.161 nan 8.270 nan 0.000 0.481 144 D N -0.287 120.094 120.400 -0.031 0.000 2.338 144 D HA 0.070 4.712 4.640 0.003 0.000 0.224 144 D C 0.021 176.140 176.300 -0.301 0.000 0.967 144 D CA 1.146 55.025 54.000 -0.201 0.000 0.896 144 D CB 0.414 41.011 40.800 -0.338 0.000 1.028 144 D HN 0.336 nan 8.370 nan 0.000 0.493 145 H N -0.840 118.359 119.070 0.214 0.000 2.679 145 H HA 0.079 4.636 4.556 0.003 0.000 0.367 145 H C 0.237 175.704 175.328 0.233 0.000 1.162 145 H CA -0.639 55.582 56.048 0.288 0.000 1.181 145 H CB 1.756 31.644 29.762 0.210 0.000 1.693 145 H HN -0.108 nan 8.280 nan 0.000 0.538 146 Y N 1.746 122.184 120.300 0.230 0.000 2.200 146 Y HA 0.067 4.618 4.550 0.002 0.000 0.290 146 Y C 0.537 176.467 175.900 0.050 0.000 1.137 146 Y CA 1.007 59.140 58.100 0.056 0.000 1.163 146 Y CB 0.199 38.692 38.460 0.054 0.000 0.988 146 Y HN 0.659 nan 8.280 nan 0.000 0.518 147 A N -0.106 122.739 122.820 0.042 0.000 2.311 147 A HA 0.626 4.948 4.320 0.003 0.000 0.306 147 A C 0.597 178.176 177.584 -0.008 0.000 1.189 147 A CA -0.028 51.958 52.037 -0.085 0.000 0.791 147 A CB 0.055 19.017 19.000 -0.063 0.000 1.172 147 A HN 0.952 nan 8.150 nan 0.000 0.481 148 G N 1.920 110.707 108.800 -0.021 0.000 2.525 148 G HA2 -0.271 3.691 3.960 0.003 0.000 0.248 148 G HA3 -0.271 3.691 3.960 0.003 0.000 0.248 148 G C 0.662 175.597 174.900 0.058 0.000 1.238 148 G CA 0.373 45.476 45.100 0.004 0.000 0.926 148 G HN 0.995 nan 8.290 nan 0.000 0.574 149 N N 1.091 119.819 118.700 0.046 0.000 2.227 149 N HA 0.480 5.222 4.740 0.003 0.000 0.196 149 N C 0.581 176.125 175.510 0.057 0.000 1.142 149 N CA 1.346 54.459 53.050 0.106 0.000 0.887 149 N CB 0.615 39.142 38.487 0.066 0.000 1.022 149 N HN 1.239 nan 8.380 nan 0.000 0.500 150 A N -0.091 122.608 122.820 -0.201 0.000 2.485 150 A HA 0.489 4.811 4.320 0.003 0.000 0.292 150 A C -1.070 176.087 177.584 -0.712 0.000 1.147 150 A CA -0.696 50.984 52.037 -0.595 0.000 0.750 150 A CB 0.501 19.372 19.000 -0.216 0.000 1.331 150 A HN 0.160 nan 8.150 nan 0.000 0.419 151 F N 2.134 121.595 119.950 -0.814 0.000 2.602 151 F HA 0.361 4.890 4.527 0.004 0.000 0.385 151 F C 0.886 176.613 175.800 -0.120 0.000 1.063 151 F CA 1.619 59.459 58.000 -0.267 0.000 1.233 151 F CB 0.450 39.388 39.000 -0.104 0.000 1.067 151 F HN 0.737 nan 8.300 nan 0.000 0.564 152 S N 3.875 119.191 115.700 -0.641 0.000 2.806 152 S HA 0.414 4.885 4.470 0.003 0.000 0.306 152 S C 0.548 174.835 174.600 -0.521 0.000 1.167 152 S CA -0.310 57.626 58.200 -0.440 0.000 0.847 152 S CB 0.979 64.066 63.200 -0.189 0.000 1.216 152 S HN 0.952 nan 8.310 nan 0.000 0.532 153 V N -1.357 118.404 119.914 -0.255 0.000 2.913 153 V HA 0.159 4.281 4.120 0.003 0.000 0.260 153 V C 2.304 178.380 176.094 -0.031 0.000 1.098 153 V CA 1.671 63.875 62.300 -0.160 0.000 1.121 153 V CB -1.872 29.895 31.823 -0.093 0.000 0.714 153 V HN 1.001 nan 8.190 nan 0.000 0.487 154 A N 0.405 123.242 122.820 0.027 0.000 1.968 154 A HA -0.114 4.207 4.320 0.003 0.000 0.217 154 A C 1.988 179.727 177.584 0.259 0.000 1.169 154 A CA 1.516 53.694 52.037 0.236 0.000 0.638 154 A CB -0.527 18.634 19.000 0.269 0.000 0.812 154 A HN 0.563 nan 8.150 nan 0.000 0.446 155 D N 0.189 120.644 120.400 0.091 0.000 2.117 155 D HA -0.083 4.559 4.640 0.003 0.000 0.198 155 D C 1.911 178.300 176.300 0.148 0.000 0.982 155 D CA 1.135 55.234 54.000 0.165 0.000 0.828 155 D CB -0.207 40.586 40.800 -0.011 0.000 0.967 155 D HN 0.514 nan 8.370 nan 0.000 0.464 156 I N 0.378 120.944 120.570 -0.006 0.000 2.202 156 I HA -0.286 3.886 4.170 0.003 0.000 0.242 156 I C 2.471 178.736 176.117 0.247 0.000 1.091 156 I CA 0.834 62.216 61.300 0.137 0.000 1.368 156 I CB -0.309 37.725 38.000 0.056 0.000 1.058 156 I HN -0.026 nan 8.210 nan 0.000 0.410 157 Y N 1.543 121.876 120.300 0.055 0.000 2.128 157 Y HA -0.268 4.283 4.550 0.002 0.000 0.284 157 Y C 2.364 178.273 175.900 0.014 0.000 1.154 157 Y CA 1.472 59.597 58.100 0.042 0.000 1.149 157 Y CB -0.645 37.861 38.460 0.077 0.000 0.976 157 Y HN 0.085 nan 8.280 nan 0.000 0.505 158 L N -0.386 120.909 121.223 0.121 0.000 2.056 158 L HA -0.188 4.154 4.340 0.003 0.000 0.207 158 L C 2.316 179.210 176.870 0.040 0.000 1.078 158 L CA 2.024 56.853 54.840 -0.017 0.000 0.749 158 L CB -1.585 40.403 42.059 -0.120 0.000 0.901 158 L HN 0.336 nan 8.230 nan 0.000 0.433 159 Y N -0.416 119.916 120.300 0.054 0.000 2.114 159 Y HA -0.286 4.266 4.550 0.003 0.000 0.282 159 Y C 2.314 178.138 175.900 -0.127 0.000 1.165 159 Y CA 2.397 60.505 58.100 0.013 0.000 1.148 159 Y CB -0.763 37.702 38.460 0.008 0.000 0.972 159 Y HN 0.024 nan 8.280 nan 0.000 0.504 160 V N 0.866 120.633 119.914 -0.245 0.000 2.332 160 V HA -0.395 3.727 4.120 0.003 0.000 0.248 160 V C 2.426 177.883 176.094 -1.061 0.000 1.055 160 V CA 2.457 64.451 62.300 -0.510 0.000 1.038 160 V CB -0.660 31.024 31.823 -0.230 0.000 0.651 160 V HN 0.528 nan 8.190 nan 0.000 0.450 161 M N -0.967 117.991 119.600 -1.069 0.000 2.319 161 M HA -0.070 4.412 4.480 0.003 0.000 0.265 161 M C 1.950 177.734 176.300 -0.860 0.000 1.068 161 M CA 1.546 55.895 55.300 -1.585 0.000 1.118 161 M CB -0.321 31.720 32.600 -0.931 0.000 1.395 161 M HN 0.277 nan 8.290 nan 0.000 0.435 162 L N -0.551 120.422 121.223 -0.416 0.000 2.551 162 L HA -0.022 4.320 4.340 0.003 0.000 0.228 162 L C 2.207 178.964 176.870 -0.189 0.000 1.153 162 L CA 0.371 55.133 54.840 -0.130 0.000 0.851 162 L CB -0.732 41.313 42.059 -0.024 0.000 0.959 162 L HN 0.356 nan 8.230 nan 0.000 0.451 163 G N -1.592 106.947 108.800 -0.435 0.000 2.985 163 G HA2 -0.123 3.839 3.960 0.003 0.000 0.209 163 G HA3 -0.123 3.839 3.960 0.003 0.000 0.209 163 G C 0.932 175.922 174.900 0.149 0.000 1.165 163 G CA -0.235 44.742 45.100 -0.206 0.000 0.776 163 G HN 0.274 nan 8.290 nan 0.000 0.541 164 W N 0.743 122.051 121.300 0.012 0.000 2.574 164 W HA 0.242 4.903 4.660 0.002 0.000 0.282 164 W C -0.566 176.161 176.519 0.346 0.000 1.197 164 W CA 0.008 57.428 57.345 0.126 0.000 1.376 164 W CB -1.639 27.695 29.460 -0.210 0.000 1.091 164 W HN 0.131 nan 8.180 nan 0.000 0.569 165 P HA -0.279 nan 4.420 nan 0.000 0.218 165 P C 1.810 179.285 177.300 0.292 0.000 1.165 165 P CA 3.672 67.053 63.100 0.468 0.000 0.922 165 P CB -0.343 31.580 31.700 0.372 0.000 0.794 166 A N -1.742 121.173 122.820 0.158 0.000 1.917 166 A HA -0.258 4.064 4.320 0.003 0.000 0.219 166 A C 2.077 179.600 177.584 -0.100 0.000 1.182 166 A CA 1.893 53.905 52.037 -0.041 0.000 0.633 166 A CB -2.068 16.794 19.000 -0.230 0.000 0.819 166 A HN 0.240 nan 8.150 nan 0.000 0.448 167 Y N -0.335 120.070 120.300 0.174 0.000 2.421 167 Y HA -0.031 4.520 4.550 0.003 0.000 0.292 167 Y C 1.977 177.973 175.900 0.159 0.000 1.136 167 Y CA 1.173 59.360 58.100 0.146 0.000 1.255 167 Y CB -0.064 38.473 38.460 0.129 0.000 0.991 167 Y HN 0.260 nan 8.280 nan 0.000 0.552 168 V N -3.398 116.704 119.914 0.314 0.000 3.177 168 V HA 0.611 4.733 4.120 0.003 0.000 0.342 168 V C 1.205 177.390 176.094 0.151 0.000 1.379 168 V CA 0.231 62.679 62.300 0.246 0.000 1.191 168 V CB -0.149 31.846 31.823 0.287 0.000 1.167 168 V HN 0.385 nan 8.190 nan 0.000 0.471 169 G N 1.048 109.920 108.800 0.120 0.000 2.131 169 G HA2 -0.205 3.757 3.960 0.003 0.000 0.223 169 G HA3 -0.205 3.757 3.960 0.003 0.000 0.223 169 G C -0.195 174.754 174.900 0.081 0.000 0.990 169 G CA 0.191 45.339 45.100 0.079 0.000 0.671 169 G HN 0.615 nan 8.290 nan 0.000 0.521 170 I N 1.550 122.187 120.570 0.111 0.000 2.371 170 I HA 0.214 4.385 4.170 0.003 0.000 0.282 170 I C -0.167 176.035 176.117 0.143 0.000 1.031 170 I CA -0.860 60.523 61.300 0.139 0.000 1.180 170 I CB 1.265 39.374 38.000 0.181 0.000 1.336 170 I HN 0.019 nan 8.210 nan 0.000 0.467 171 D N 7.161 127.617 120.400 0.093 0.000 2.389 171 D HA -0.007 4.634 4.640 0.003 0.000 0.263 171 D C 1.033 177.389 176.300 0.094 0.000 1.255 171 D CA 0.150 54.184 54.000 0.056 0.000 0.914 171 D CB 0.932 41.735 40.800 0.004 0.000 1.116 171 D HN 0.367 nan 8.370 nan 0.000 0.502 172 M N 3.277 122.953 119.600 0.126 0.000 2.632 172 M HA -0.053 4.429 4.480 0.003 0.000 0.256 172 M C 1.804 178.160 176.300 0.093 0.000 1.080 172 M CA 0.339 55.765 55.300 0.210 0.000 1.084 172 M CB -0.966 31.742 32.600 0.181 0.000 1.439 172 M HN 0.489 nan 8.290 nan 0.000 0.509 173 A N -0.056 122.765 122.820 0.001 0.000 2.121 173 A HA 0.126 4.448 4.320 0.003 0.000 0.218 173 A C 2.305 179.809 177.584 -0.134 0.000 1.154 173 A CA 1.425 53.439 52.037 -0.038 0.000 0.679 173 A CB -0.513 18.466 19.000 -0.036 0.000 0.795 173 A HN 0.458 nan 8.150 nan 0.000 0.458 174 A N -1.403 121.238 122.820 -0.299 0.000 2.066 174 A HA 0.157 4.479 4.320 0.003 0.000 0.218 174 A C 0.495 177.619 177.584 -0.765 0.000 1.157 174 A CA 0.486 52.169 52.037 -0.591 0.000 0.670 174 A CB -0.359 18.130 19.000 -0.852 0.000 0.804 174 A HN 0.534 nan 8.150 nan 0.000 0.453 175 Y N -1.037 119.282 120.300 0.031 0.000 2.919 175 Y HA 0.343 4.895 4.550 0.003 0.000 0.341 175 Y C -1.991 173.930 175.900 0.034 0.000 1.045 175 Y CA -2.467 55.651 58.100 0.029 0.000 1.218 175 Y CB 0.604 39.086 38.460 0.036 0.000 1.137 175 Y HN 0.141 nan 8.280 nan 0.000 0.577 176 P HA -0.277 nan 4.420 nan 0.000 0.216 176 P C 1.552 178.909 177.300 0.094 0.000 1.153 176 P CA 2.298 65.439 63.100 0.068 0.000 0.858 176 P CB 0.414 32.134 31.700 0.032 0.000 0.789 177 A N -0.773 122.104 122.820 0.095 0.000 1.902 177 A HA -0.150 4.172 4.320 0.003 0.000 0.217 177 A C 2.220 179.879 177.584 0.124 0.000 1.181 177 A CA 1.378 53.467 52.037 0.087 0.000 0.623 177 A CB -1.594 17.436 19.000 0.050 0.000 0.818 177 A HN 0.105 nan 8.150 nan 0.000 0.443 178 L N -0.807 120.495 121.223 0.132 0.000 2.056 178 L HA -0.106 4.236 4.340 0.003 0.000 0.207 178 L C 2.858 179.871 176.870 0.238 0.000 1.078 178 L CA 1.088 56.026 54.840 0.163 0.000 0.749 178 L CB -1.021 41.112 42.059 0.124 0.000 0.901 178 L HN 0.490 nan 8.230 nan 0.000 0.433 179 G N -0.070 108.842 108.800 0.188 0.000 2.446 179 G HA2 -0.276 3.685 3.960 0.003 0.000 0.217 179 G HA3 -0.276 3.685 3.960 0.003 0.000 0.217 179 G C 1.783 176.771 174.900 0.146 0.000 1.168 179 G CA 0.915 46.108 45.100 0.155 0.000 0.771 179 G HN 0.464 nan 8.290 nan 0.000 0.551 180 A N -0.091 122.811 122.820 0.136 0.000 1.902 180 A HA -0.037 4.285 4.320 0.003 0.000 0.217 180 A C 2.212 179.880 177.584 0.140 0.000 1.181 180 A CA 1.773 53.877 52.037 0.112 0.000 0.623 180 A CB -0.711 18.344 19.000 0.092 0.000 0.818 180 A HN 0.521 nan 8.150 nan 0.000 0.443 181 Y N 0.680 121.013 120.300 0.056 0.000 2.128 181 Y HA -0.137 4.415 4.550 0.003 0.000 0.284 181 Y C 2.582 178.549 175.900 0.112 0.000 1.154 181 Y CA 1.606 59.744 58.100 0.064 0.000 1.149 181 Y CB -0.527 37.968 38.460 0.060 0.000 0.976 181 Y HN 0.286 nan 8.280 nan 0.000 0.505 182 A N 0.032 122.950 122.820 0.162 0.000 1.968 182 A HA 0.008 4.330 4.320 0.003 0.000 0.217 182 A C 2.448 180.118 177.584 0.143 0.000 1.169 182 A CA 1.307 53.463 52.037 0.199 0.000 0.638 182 A CB -1.632 17.536 19.000 0.279 0.000 0.812 182 A HN 0.607 nan 8.150 nan 0.000 0.446 183 G N -0.023 108.833 108.800 0.094 0.000 2.442 183 G HA2 -0.244 3.717 3.960 0.003 0.000 0.219 183 G HA3 -0.244 3.717 3.960 0.003 0.000 0.219 183 G C 1.683 176.572 174.900 -0.017 0.000 1.141 183 G CA 1.153 46.285 45.100 0.054 0.000 0.763 183 G HN 0.574 nan 8.290 nan 0.000 0.554 184 K N -0.148 120.215 120.400 -0.062 0.000 2.031 184 K HA 0.100 4.421 4.320 0.003 0.000 0.205 184 K C 2.456 178.934 176.600 -0.203 0.000 1.049 184 K CA 0.886 57.104 56.287 -0.114 0.000 0.939 184 K CB -0.224 32.209 32.500 -0.112 0.000 0.717 184 K HN 0.311 nan 8.250 nan 0.000 0.438 185 I N 1.299 121.695 120.570 -0.291 0.000 2.286 185 I HA -0.247 3.925 4.170 0.003 0.000 0.248 185 I C 2.432 178.233 176.117 -0.528 0.000 1.115 185 I CA 0.887 61.908 61.300 -0.466 0.000 1.392 185 I CB -0.405 37.241 38.000 -0.590 0.000 1.065 185 I HN 0.134 nan 8.210 nan 0.000 0.418 186 A N 0.220 122.830 122.820 -0.350 0.000 2.024 186 A HA -0.252 4.070 4.320 0.003 0.000 0.220 186 A C 2.193 179.700 177.584 -0.129 0.000 1.164 186 A CA 1.574 53.520 52.037 -0.152 0.000 0.643 186 A CB -0.510 18.550 19.000 0.101 0.000 0.806 186 A HN 0.526 nan 8.150 nan 0.000 0.451 187 Q N -0.612 119.101 119.800 -0.146 0.000 2.432 187 Q HA 0.062 4.403 4.340 0.003 0.000 0.205 187 Q C 0.259 176.171 176.000 -0.146 0.000 0.945 187 Q CA -0.156 55.577 55.803 -0.116 0.000 0.924 187 Q CB 0.150 28.830 28.738 -0.097 0.000 1.016 187 Q HN 0.565 nan 8.270 nan 0.000 0.503 188 R N 1.879 122.249 120.500 -0.217 0.000 2.623 188 R HA -0.023 4.319 4.340 0.003 0.000 0.271 188 R C -1.507 174.703 176.300 -0.150 0.000 1.043 188 R CA -0.831 55.135 56.100 -0.224 0.000 1.083 188 R CB 0.075 30.174 30.300 -0.337 0.000 0.974 188 R HN 0.055 nan 8.270 nan 0.000 0.436 189 P HA -0.209 nan 4.420 nan 0.000 0.217 189 P C 0.785 178.046 177.300 -0.065 0.000 1.150 189 P CA 1.540 64.595 63.100 -0.075 0.000 0.832 189 P CB 0.142 31.806 31.700 -0.060 0.000 0.787 190 A N -0.053 122.724 122.820 -0.071 0.000 1.930 190 A HA -0.081 4.241 4.320 0.003 0.000 0.217 190 A C 2.494 180.035 177.584 -0.070 0.000 1.175 190 A CA 1.579 53.588 52.037 -0.047 0.000 0.627 190 A CB -1.549 17.437 19.000 -0.024 0.000 0.815 190 A HN 0.058 nan 8.150 nan 0.000 0.443 191 V N -0.131 119.724 119.914 -0.098 0.000 2.261 191 V HA -0.171 3.950 4.120 0.003 0.000 0.246 191 V C 2.841 178.897 176.094 -0.063 0.000 1.047 191 V CA 2.075 64.317 62.300 -0.097 0.000 1.015 191 V CB -1.446 30.263 31.823 -0.190 0.000 0.642 191 V HN 0.587 nan 8.190 nan 0.000 0.446 192 G N -0.709 108.056 108.800 -0.059 0.000 2.432 192 G HA2 -0.162 3.799 3.960 0.003 0.000 0.219 192 G HA3 -0.162 3.799 3.960 0.003 0.000 0.219 192 G C 1.715 176.595 174.900 -0.034 0.000 1.135 192 G CA 1.007 46.087 45.100 -0.033 0.000 0.767 192 G HN 0.610 nan 8.290 nan 0.000 0.550 193 A N 1.082 123.875 122.820 -0.044 0.000 1.930 193 A HA 0.353 4.675 4.320 0.003 0.000 0.217 193 A C 2.783 180.330 177.584 -0.060 0.000 1.175 193 A CA 2.000 54.018 52.037 -0.031 0.000 0.627 193 A CB -0.645 18.347 19.000 -0.013 0.000 0.815 193 A HN 0.678 nan 8.150 nan 0.000 0.443 194 A N -0.371 122.358 122.820 -0.151 0.000 1.898 194 A HA 0.002 4.324 4.320 0.003 0.000 0.216 194 A C 2.118 179.606 177.584 -0.161 0.000 1.181 194 A CA 1.665 53.479 52.037 -0.372 0.000 0.620 194 A CB -0.586 18.083 19.000 -0.551 0.000 0.819 194 A HN 0.743 nan 8.150 nan 0.000 0.442 195 L N -0.064 121.118 121.223 -0.069 0.000 2.056 195 L HA -0.085 4.257 4.340 0.003 0.000 0.207 195 L C 2.202 179.076 176.870 0.006 0.000 1.078 195 L CA 2.610 57.446 54.840 -0.007 0.000 0.749 195 L CB -0.563 41.508 42.059 0.019 0.000 0.901 195 L HN 0.419 nan 8.230 nan 0.000 0.433 196 K N -0.683 119.717 120.400 0.000 0.000 2.097 196 K HA -0.144 4.178 4.320 0.003 0.000 0.206 196 K C 1.962 178.576 176.600 0.024 0.000 1.049 196 K CA 1.322 57.615 56.287 0.010 0.000 0.933 196 K CB -0.205 32.298 32.500 0.004 0.000 0.717 196 K HN 0.486 nan 8.250 nan 0.000 0.442 197 A N 0.966 123.811 122.820 0.042 0.000 1.929 197 A HA -0.116 4.206 4.320 0.003 0.000 0.216 197 A C 1.729 179.369 177.584 0.093 0.000 1.176 197 A CA 1.330 53.416 52.037 0.082 0.000 0.628 197 A CB -0.261 18.837 19.000 0.164 0.000 0.816 197 A HN 0.395 nan 8.150 nan 0.000 0.444 198 E N -0.745 119.516 120.200 0.103 0.000 2.230 198 E HA -0.030 4.321 4.350 0.003 0.000 0.192 198 E C 1.935 178.556 176.600 0.035 0.000 0.987 198 E CA 0.498 56.950 56.400 0.086 0.000 0.841 198 E CB -0.193 29.571 29.700 0.108 0.000 0.783 198 E HN 0.595 nan 8.360 nan 0.000 0.481 199 G N 1.221 110.036 108.800 0.025 0.000 2.598 199 G HA2 -0.119 3.843 3.960 0.003 0.000 0.215 199 G HA3 -0.119 3.843 3.960 0.003 0.000 0.215 199 G C 0.626 175.529 174.900 0.006 0.000 1.131 199 G CA -0.169 44.937 45.100 0.010 0.000 0.785 199 G HN 0.058 nan 8.290 nan 0.000 0.539 200 L N 1.523 122.752 121.223 0.010 0.000 2.407 200 L HA 0.648 4.990 4.340 0.003 0.000 0.282 200 L C 0.185 177.054 176.870 -0.001 0.000 1.110 200 L CA -0.547 54.295 54.840 0.004 0.000 0.863 200 L CB -0.029 42.034 42.059 0.006 0.000 1.207 200 L HN 0.177 nan 8.230 nan 0.000 0.454 201 A N 0.000 122.817 122.820 -0.005 0.000 2.254 201 A HA 0.000 4.322 4.320 0.003 0.000 0.244 201 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 201 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486