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 1s7h_1_A DATA FIRST_RESID 8 DATA SEQUENCE SRIAGFRFSL YPMTDDFISV IKSALKKTDT SKVWTKTDHI STVLRGSIDH DATA SEQUENCE VFDAAKAIYL HAANSEQHIV MNGTFSIGCP GDTQGDTYLS KGDKRVNEDA DATA SEQUENCE VRGLKAEAPC QFALYPMNEP DYMGLIMEAV DIAKAQGTFV QGVHYASELD DATA SEQUENCE GDAHDVFSTL EAVFRMAEQQ TNHITMTVNL SANSPS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.608 174.600 0.014 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 R N 1.845 122.363 120.500 0.029 0.000 2.664 9 R HA 0.540 4.881 4.340 0.001 0.000 0.281 9 R C -1.285 175.062 176.300 0.079 0.000 1.383 9 R CA -0.210 55.919 56.100 0.048 0.000 1.563 9 R CB -0.183 30.144 30.300 0.046 0.000 1.131 9 R HN 0.400 nan 8.270 nan 0.000 0.599 10 I N 2.383 123.001 120.570 0.080 0.000 2.474 10 I HA 0.241 4.412 4.170 0.001 0.000 0.287 10 I C 0.653 176.873 176.117 0.171 0.000 1.048 10 I CA -0.247 61.121 61.300 0.112 0.000 1.383 10 I CB 1.621 39.666 38.000 0.075 0.000 1.412 10 I HN 0.457 nan 8.210 nan 0.000 0.531 11 A N 4.450 127.403 122.820 0.222 0.000 2.282 11 A HA 0.879 5.199 4.320 0.001 0.000 0.319 11 A C 0.095 177.840 177.584 0.268 0.000 1.121 11 A CA -0.263 51.953 52.037 0.298 0.000 0.836 11 A CB 1.050 20.259 19.000 0.348 0.000 1.146 11 A HN 0.846 nan 8.150 nan 0.000 0.494 12 G N -1.220 107.753 108.800 0.289 0.000 2.672 12 G HA2 0.604 4.565 3.960 0.001 0.000 0.292 12 G HA3 0.604 4.565 3.960 0.001 0.000 0.292 12 G C -1.897 173.177 174.900 0.290 0.000 1.375 12 G CA -0.344 44.919 45.100 0.272 0.000 0.890 12 G HN 0.945 nan 8.290 nan 0.000 0.476 13 F N 0.918 120.877 119.950 0.015 0.000 2.831 13 F HA 0.580 5.108 4.527 0.001 0.000 0.346 13 F C -0.379 175.410 175.800 -0.019 0.000 1.224 13 F CA -1.235 56.647 58.000 -0.196 0.000 1.048 13 F CB 1.766 40.541 39.000 -0.374 0.000 1.339 13 F HN 0.465 nan 8.300 nan 0.000 0.514 14 R N 7.114 127.423 120.500 -0.318 0.000 2.229 14 R HA 0.642 4.983 4.340 0.001 0.000 0.332 14 R C -1.586 174.362 176.300 -0.587 0.000 0.989 14 R CA -0.297 55.587 56.100 -0.360 0.000 0.842 14 R CB 0.646 30.840 30.300 -0.176 0.000 1.119 14 R HN 0.582 nan 8.270 nan 0.000 0.456 15 F N 0.132 119.630 119.950 -0.753 0.000 2.692 15 F HA 0.733 5.260 4.527 0.001 0.000 0.320 15 F C -1.461 174.079 175.800 -0.434 0.000 1.123 15 F CA -0.984 56.596 58.000 -0.700 0.000 0.961 15 F CB 1.669 40.026 39.000 -1.072 0.000 1.383 15 F HN 0.234 nan 8.300 nan 0.000 0.483 16 S N 1.105 116.622 115.700 -0.305 0.000 2.549 16 S HA 0.676 5.146 4.470 0.001 0.000 0.280 16 S C -1.382 172.961 174.600 -0.428 0.000 1.109 16 S CA -0.740 57.153 58.200 -0.511 0.000 0.905 16 S CB 1.878 64.699 63.200 -0.632 0.000 1.081 16 S HN 0.681 nan 8.310 nan 0.000 0.477 17 L N 2.812 123.778 121.223 -0.428 0.000 2.296 17 L HA 0.480 4.820 4.340 0.001 0.000 0.286 17 L C -1.540 175.078 176.870 -0.419 0.000 1.023 17 L CA -0.605 54.086 54.840 -0.249 0.000 0.812 17 L CB 0.798 42.852 42.059 -0.008 0.000 1.223 17 L HN 0.705 nan 8.230 nan 0.000 0.421 18 Y N 4.250 124.566 120.300 0.026 0.000 2.842 18 Y HA 0.296 4.847 4.550 0.001 0.000 0.334 18 Y C -2.117 173.747 175.900 -0.060 0.000 1.019 18 Y CA -3.121 54.959 58.100 -0.034 0.000 1.258 18 Y CB 0.499 38.926 38.460 -0.055 0.000 1.106 18 Y HN 0.330 nan 8.280 nan 0.000 0.545 19 P HA 0.165 nan 4.420 nan 0.000 0.287 19 P C -0.325 177.024 177.300 0.081 0.000 1.307 19 P CA -0.238 62.908 63.100 0.076 0.000 0.777 19 P CB 1.155 32.930 31.700 0.126 0.000 0.883 20 M N 3.103 122.726 119.600 0.038 0.000 3.213 20 M HA 0.267 4.748 4.480 0.001 0.000 0.275 20 M C 0.494 176.866 176.300 0.121 0.000 1.424 20 M CA 0.336 55.682 55.300 0.078 0.000 1.561 20 M CB -0.824 31.855 32.600 0.133 0.000 1.109 20 M HN 0.290 nan 8.290 nan 0.000 0.552 21 T N -0.773 113.865 114.554 0.140 0.000 2.886 21 T HA 0.224 4.574 4.350 0.001 0.000 0.330 21 T C 0.155 174.989 174.700 0.224 0.000 1.488 21 T CA -0.561 61.628 62.100 0.149 0.000 1.054 21 T CB 1.396 70.340 68.868 0.127 0.000 1.348 21 T HN 0.501 nan 8.240 nan 0.000 0.489 22 D N 1.602 122.108 120.400 0.177 0.000 2.263 22 D HA -0.018 4.622 4.640 0.001 0.000 0.208 22 D C 0.532 176.918 176.300 0.144 0.000 0.971 22 D CA 0.948 55.072 54.000 0.207 0.000 0.867 22 D CB 0.138 41.004 40.800 0.109 0.000 0.929 22 D HN 0.616 nan 8.370 nan 0.000 0.492 23 D N -0.364 120.086 120.400 0.083 0.000 3.134 23 D HA 0.054 4.694 4.640 0.001 0.000 0.248 23 D C 1.169 177.458 176.300 -0.019 0.000 1.273 23 D CA -0.340 53.638 54.000 -0.036 0.000 0.904 23 D CB -0.544 40.246 40.800 -0.016 0.000 1.089 23 D HN 0.104 nan 8.370 nan 0.000 0.478 24 F N -1.053 118.905 119.950 0.014 0.000 2.234 24 F HA 0.091 4.618 4.527 0.001 0.000 0.296 24 F C 1.614 177.414 175.800 0.001 0.000 1.089 24 F CA 0.389 58.397 58.000 0.012 0.000 1.343 24 F CB -0.643 38.372 39.000 0.025 0.000 1.040 24 F HN -0.007 nan 8.300 nan 0.000 0.498 25 I N 0.841 121.036 120.570 -0.624 0.000 2.361 25 I HA -0.243 3.927 4.170 0.001 0.000 0.251 25 I C 2.245 178.269 176.117 -0.155 0.000 1.133 25 I CA 1.458 62.559 61.300 -0.330 0.000 1.413 25 I CB -0.693 37.025 38.000 -0.470 0.000 1.073 25 I HN 0.220 nan 8.210 nan 0.000 0.424 26 S N 0.279 115.882 115.700 -0.161 0.000 2.377 26 S HA -0.061 4.409 4.470 0.001 0.000 0.223 26 S C 2.129 176.703 174.600 -0.044 0.000 1.030 26 S CA 0.730 58.875 58.200 -0.091 0.000 0.970 26 S CB -0.344 62.802 63.200 -0.089 0.000 0.830 26 S HN 0.200 nan 8.310 nan 0.000 0.473 27 V N 2.690 122.593 119.914 -0.018 0.000 2.287 27 V HA -0.177 3.944 4.120 0.001 0.000 0.248 27 V C 2.131 178.236 176.094 0.019 0.000 1.053 27 V CA 1.615 63.922 62.300 0.012 0.000 1.027 27 V CB -0.750 31.101 31.823 0.045 0.000 0.646 27 V HN 0.453 nan 8.190 nan 0.000 0.447 28 I N -0.276 120.315 120.570 0.034 0.000 2.315 28 I HA -0.241 3.929 4.170 0.001 0.000 0.248 28 I C 2.564 178.688 176.117 0.011 0.000 1.117 28 I CA 1.696 63.018 61.300 0.036 0.000 1.404 28 I CB -0.462 37.570 38.000 0.053 0.000 1.071 28 I HN 0.284 nan 8.210 nan 0.000 0.419 29 K N 0.669 121.062 120.400 -0.012 0.000 2.057 29 K HA -0.197 4.124 4.320 0.001 0.000 0.206 29 K C 2.369 178.949 176.600 -0.034 0.000 1.050 29 K CA 1.713 57.983 56.287 -0.029 0.000 0.935 29 K CB -0.067 32.407 32.500 -0.044 0.000 0.715 29 K HN 0.121 nan 8.250 nan 0.000 0.439 30 S N -0.109 115.569 115.700 -0.036 0.000 2.368 30 S HA -0.092 4.379 4.470 0.001 0.000 0.224 30 S C 1.939 176.500 174.600 -0.065 0.000 1.029 30 S CA 1.156 59.324 58.200 -0.054 0.000 0.988 30 S CB -0.253 62.919 63.200 -0.047 0.000 0.838 30 S HN 0.467 nan 8.310 nan 0.000 0.462 31 A N 1.395 124.205 122.820 -0.017 0.000 1.877 31 A HA 0.061 4.382 4.320 0.001 0.000 0.216 31 A C 2.218 179.813 177.584 0.019 0.000 1.186 31 A CA 1.419 53.470 52.037 0.024 0.000 0.620 31 A CB -0.806 18.230 19.000 0.061 0.000 0.822 31 A HN 0.566 nan 8.150 nan 0.000 0.443 32 L N -1.025 120.210 121.223 0.022 0.000 2.056 32 L HA -0.148 4.192 4.340 0.001 0.000 0.207 32 L C 2.601 179.457 176.870 -0.024 0.000 1.078 32 L CA 1.702 56.557 54.840 0.025 0.000 0.749 32 L CB -0.333 41.743 42.059 0.028 0.000 0.901 32 L HN 0.348 nan 8.230 nan 0.000 0.433 33 K N 0.908 121.276 120.400 -0.053 0.000 2.057 33 K HA -0.157 4.163 4.320 0.001 0.000 0.207 33 K C 1.948 178.480 176.600 -0.113 0.000 1.049 33 K CA 1.545 57.787 56.287 -0.074 0.000 0.931 33 K CB -0.039 32.418 32.500 -0.073 0.000 0.714 33 K HN 0.080 nan 8.250 nan 0.000 0.440 34 K N -0.098 120.187 120.400 -0.191 0.000 2.362 34 K HA -0.002 4.319 4.320 0.001 0.000 0.200 34 K C 0.005 176.434 176.600 -0.285 0.000 1.046 34 K CA 0.767 56.843 56.287 -0.351 0.000 0.952 34 K CB -0.011 32.054 32.500 -0.725 0.000 0.753 34 K HN 0.117 nan 8.250 nan 0.000 0.466 35 T N 1.639 116.134 114.554 -0.099 0.000 2.856 35 T HA 0.014 4.365 4.350 0.001 0.000 0.292 35 T C -0.328 174.373 174.700 0.002 0.000 0.980 35 T CA -0.485 61.646 62.100 0.051 0.000 1.091 35 T CB 1.157 70.087 68.868 0.103 0.000 0.936 35 T HN 0.016 nan 8.240 nan 0.000 0.503 36 D N 2.624 123.031 120.400 0.012 0.000 2.352 36 D HA 0.077 4.717 4.640 0.001 0.000 0.245 36 D C 0.911 177.190 176.300 -0.035 0.000 1.224 36 D CA -0.217 53.769 54.000 -0.023 0.000 0.879 36 D CB 0.653 41.441 40.800 -0.020 0.000 1.057 36 D HN 0.599 nan 8.370 nan 0.000 0.491 37 T N -0.323 114.199 114.554 -0.054 0.000 3.214 37 T HA 0.045 4.395 4.350 0.001 0.000 0.264 37 T C 1.473 176.099 174.700 -0.123 0.000 1.012 37 T CA -0.049 62.015 62.100 -0.060 0.000 0.901 37 T CB -0.222 68.622 68.868 -0.039 0.000 1.070 37 T HN 0.203 nan 8.240 nan 0.000 0.561 38 S N 1.190 116.783 115.700 -0.178 0.000 2.481 38 S HA 0.046 4.516 4.470 0.001 0.000 0.231 38 S C 1.501 175.740 174.600 -0.602 0.000 0.996 38 S CA -0.027 57.993 58.200 -0.299 0.000 0.942 38 S CB -0.259 62.790 63.200 -0.251 0.000 0.768 38 S HN 0.241 nan 8.310 nan 0.000 0.520 39 K N 1.958 122.057 120.400 -0.502 0.000 2.446 39 K HA 0.351 4.671 4.320 0.001 0.000 0.203 39 K C 0.161 176.666 176.600 -0.157 0.000 1.027 39 K CA -0.019 55.865 56.287 -0.670 0.000 1.166 39 K CB 0.162 32.262 32.500 -0.667 0.000 0.869 39 K HN 0.570 nan 8.250 nan 0.000 0.504 40 V N -3.886 115.991 119.914 -0.063 0.000 3.048 40 V HA 0.505 4.625 4.120 0.001 0.000 0.303 40 V C -1.407 174.814 176.094 0.212 0.000 1.214 40 V CA -1.570 60.844 62.300 0.190 0.000 0.984 40 V CB 1.876 33.809 31.823 0.184 0.000 1.054 40 V HN 0.228 nan 8.190 nan 0.000 0.430 41 W N 3.703 125.083 121.300 0.133 0.000 2.261 41 W HA 0.752 5.412 4.660 0.001 0.000 0.323 41 W C 0.155 176.718 176.519 0.074 0.000 1.243 41 W CA 0.792 58.196 57.345 0.099 0.000 1.210 41 W CB 1.409 30.933 29.460 0.107 0.000 1.149 41 W HN 1.134 nan 8.180 nan 0.000 0.562 42 T N 3.172 117.267 114.554 -0.765 0.000 2.909 42 T HA 0.553 4.903 4.350 0.001 0.000 0.299 42 T C -1.346 172.662 174.700 -1.154 0.000 1.073 42 T CA -1.181 60.466 62.100 -0.755 0.000 0.999 42 T CB 1.989 70.663 68.868 -0.324 0.000 1.098 42 T HN 0.616 nan 8.240 nan 0.000 0.477 43 K N 1.303 121.181 120.400 -0.870 0.000 2.550 43 K HA 0.571 4.891 4.320 0.001 0.000 0.252 43 K C -1.544 174.849 176.600 -0.345 0.000 0.943 43 K CA -0.482 55.439 56.287 -0.610 0.000 0.806 43 K CB 2.236 34.374 32.500 -0.602 0.000 1.289 43 K HN 0.812 nan 8.250 nan 0.000 0.435 44 T N 2.898 117.305 114.554 -0.246 0.000 2.863 44 T HA 0.397 4.747 4.350 0.001 0.000 0.285 44 T C -1.141 173.485 174.700 -0.124 0.000 1.009 44 T CA -0.670 61.306 62.100 -0.207 0.000 0.989 44 T CB 1.441 70.195 68.868 -0.190 0.000 1.004 44 T HN 0.768 nan 8.240 nan 0.000 0.455 45 D N -0.916 119.416 120.400 -0.114 0.000 2.801 45 D HA 0.248 4.889 4.640 0.001 0.000 0.277 45 D C 1.162 177.460 176.300 -0.003 0.000 1.125 45 D CA -0.725 53.272 54.000 -0.006 0.000 1.102 45 D CB 0.188 41.016 40.800 0.046 0.000 1.400 45 D HN 0.551 nan 8.370 nan 0.000 0.601 46 H N -0.722 118.312 119.070 -0.060 0.000 2.491 46 H HA 0.078 4.635 4.556 0.001 0.000 0.290 46 H C 1.333 176.631 175.328 -0.050 0.000 1.050 46 H CA 1.164 57.187 56.048 -0.043 0.000 1.309 46 H CB -0.244 29.504 29.762 -0.023 0.000 1.392 46 H HN 0.406 nan 8.280 nan 0.000 0.554 47 I N 0.574 120.820 120.570 -0.539 0.000 3.445 47 I HA 0.042 4.212 4.170 0.001 0.000 0.288 47 I C 0.479 176.419 176.117 -0.295 0.000 1.198 47 I CA 0.538 61.603 61.300 -0.392 0.000 1.417 47 I CB 0.398 38.120 38.000 -0.465 0.000 1.205 47 I HN 0.281 nan 8.210 nan 0.000 0.448 48 S N -1.140 114.364 115.700 -0.327 0.000 2.672 48 S HA 0.487 4.958 4.470 0.001 0.000 0.271 48 S C -0.609 173.710 174.600 -0.468 0.000 1.171 48 S CA -0.737 57.213 58.200 -0.417 0.000 0.817 48 S CB 2.164 65.131 63.200 -0.389 0.000 1.150 48 S HN -0.099 nan 8.310 nan 0.000 0.478 49 T N 0.929 115.035 114.554 -0.747 0.000 2.829 49 T HA 0.713 5.064 4.350 0.001 0.000 0.280 49 T C -1.168 173.160 174.700 -0.620 0.000 0.999 49 T CA -0.544 61.136 62.100 -0.699 0.000 0.983 49 T CB 1.571 69.904 68.868 -0.892 0.000 0.968 49 T HN 0.858 nan 8.240 nan 0.000 0.446 50 V N 5.314 125.045 119.914 -0.306 0.000 2.555 50 V HA 0.689 4.809 4.120 0.001 0.000 0.302 50 V C -1.306 174.809 176.094 0.035 0.000 1.038 50 V CA -0.824 61.420 62.300 -0.093 0.000 0.887 50 V CB 1.129 32.984 31.823 0.054 0.000 0.991 50 V HN 0.741 nan 8.190 nan 0.000 0.434 51 L N 6.998 128.339 121.223 0.197 0.000 2.346 51 L HA 0.730 5.071 4.340 0.001 0.000 0.276 51 L C -0.229 176.856 176.870 0.359 0.000 1.006 51 L CA -0.767 54.237 54.840 0.272 0.000 0.817 51 L CB 2.101 44.345 42.059 0.309 0.000 1.272 51 L HN 0.559 nan 8.230 nan 0.000 0.421 52 R N 1.139 121.900 120.500 0.436 0.000 2.621 52 R HA 0.834 5.174 4.340 0.001 0.000 0.284 52 R C -0.369 176.137 176.300 0.345 0.000 0.998 52 R CA -0.555 55.772 56.100 0.379 0.000 0.895 52 R CB 2.474 32.993 30.300 0.364 0.000 1.195 52 R HN 0.884 nan 8.270 nan 0.000 0.450 53 G N 0.302 109.274 108.800 0.286 0.000 2.399 53 G HA2 0.085 4.046 3.960 0.001 0.000 0.256 53 G HA3 0.085 4.046 3.960 0.001 0.000 0.256 53 G C -1.168 173.888 174.900 0.260 0.000 1.236 53 G CA -0.482 44.800 45.100 0.304 0.000 0.914 53 G HN 0.584 nan 8.290 nan 0.000 0.482 54 S N -0.604 115.260 115.700 0.274 0.000 2.614 54 S HA 0.473 4.944 4.470 0.001 0.000 0.265 54 S C 1.611 176.315 174.600 0.173 0.000 1.303 54 S CA -0.075 58.224 58.200 0.165 0.000 1.000 54 S CB 1.086 64.314 63.200 0.046 0.000 0.935 54 S HN 0.630 nan 8.310 nan 0.000 0.551 55 I N 0.991 121.670 120.570 0.181 0.000 2.248 55 I HA -0.258 3.912 4.170 0.001 0.000 0.248 55 I C 1.873 178.129 176.117 0.232 0.000 1.107 55 I CA 1.893 63.359 61.300 0.276 0.000 1.373 55 I CB -0.775 37.386 38.000 0.267 0.000 1.055 55 I HN 0.698 nan 8.210 nan 0.000 0.418 56 D N -0.085 120.344 120.400 0.048 0.000 2.087 56 D HA -0.207 4.433 4.640 0.001 0.000 0.192 56 D C 2.071 178.385 176.300 0.023 0.000 0.993 56 D CA 1.641 55.615 54.000 -0.043 0.000 0.828 56 D CB -0.340 40.316 40.800 -0.240 0.000 0.968 56 D HN 0.479 nan 8.370 nan 0.000 0.448 57 H N -0.603 118.557 119.070 0.150 0.000 2.423 57 H HA -0.000 4.556 4.556 0.001 0.000 0.297 57 H C 2.050 177.450 175.328 0.121 0.000 1.075 57 H CA 0.401 56.529 56.048 0.133 0.000 1.342 57 H CB 0.174 30.037 29.762 0.167 0.000 1.395 57 H HN -0.028 nan 8.280 nan 0.000 0.530 58 V N 0.213 120.271 119.914 0.242 0.000 2.307 58 V HA -0.227 3.893 4.120 0.001 0.000 0.245 58 V C 1.765 177.860 176.094 0.002 0.000 1.045 58 V CA 1.629 64.016 62.300 0.145 0.000 1.024 58 V CB -0.489 31.418 31.823 0.139 0.000 0.651 58 V HN 0.322 nan 8.190 nan 0.000 0.449 59 F N 0.717 120.655 119.950 -0.021 0.000 2.325 59 F HA -0.105 4.422 4.527 0.000 0.000 0.299 59 F C 2.158 177.873 175.800 -0.142 0.000 1.090 59 F CA 1.762 59.686 58.000 -0.127 0.000 1.392 59 F CB -0.327 38.559 39.000 -0.191 0.000 1.053 59 F HN 0.296 nan 8.300 nan 0.000 0.521 60 D N -0.072 120.387 120.400 0.098 0.000 2.097 60 D HA -0.166 4.475 4.640 0.001 0.000 0.197 60 D C 2.267 178.541 176.300 -0.043 0.000 0.984 60 D CA 1.353 55.371 54.000 0.031 0.000 0.826 60 D CB -0.111 40.750 40.800 0.102 0.000 0.973 60 D HN 0.122 nan 8.370 nan 0.000 0.460 61 A N 0.683 123.500 122.820 -0.005 0.000 1.877 61 A HA 0.056 4.376 4.320 0.001 0.000 0.216 61 A C 2.441 179.947 177.584 -0.129 0.000 1.186 61 A CA 2.154 54.174 52.037 -0.027 0.000 0.620 61 A CB -1.306 17.718 19.000 0.041 0.000 0.822 61 A HN 0.364 nan 8.150 nan 0.000 0.443 62 A N -0.034 122.670 122.820 -0.192 0.000 1.873 62 A HA -0.264 4.056 4.320 0.001 0.000 0.218 62 A C 2.173 179.430 177.584 -0.545 0.000 1.193 62 A CA 2.334 54.178 52.037 -0.323 0.000 0.629 62 A CB -0.591 18.149 19.000 -0.433 0.000 0.826 62 A HN 0.570 nan 8.150 nan 0.000 0.447 63 K N -0.555 119.333 120.400 -0.853 0.000 2.097 63 K HA -0.074 4.246 4.320 0.001 0.000 0.206 63 K C 2.153 178.415 176.600 -0.562 0.000 1.049 63 K CA 1.226 56.772 56.287 -1.236 0.000 0.933 63 K CB -0.331 31.564 32.500 -1.009 0.000 0.717 63 K HN 0.387 nan 8.250 nan 0.000 0.442 64 A N 1.377 123.986 122.820 -0.351 0.000 1.877 64 A HA -0.127 4.193 4.320 0.001 0.000 0.216 64 A C 2.076 179.542 177.584 -0.197 0.000 1.186 64 A CA 1.459 53.335 52.037 -0.269 0.000 0.620 64 A CB -0.566 18.373 19.000 -0.101 0.000 0.822 64 A HN 0.337 nan 8.150 nan 0.000 0.443 65 I N -1.984 118.529 120.570 -0.095 0.000 2.208 65 I HA -0.291 3.880 4.170 0.001 0.000 0.245 65 I C 2.480 178.589 176.117 -0.013 0.000 1.097 65 I CA 1.907 63.203 61.300 -0.007 0.000 1.363 65 I CB -0.445 37.512 38.000 -0.071 0.000 1.051 65 I HN 0.538 nan 8.210 nan 0.000 0.413 66 Y N 1.569 121.765 120.300 -0.173 0.000 2.114 66 Y HA -0.251 4.300 4.550 0.001 0.000 0.284 66 Y C 2.355 178.213 175.900 -0.069 0.000 1.143 66 Y CA 1.658 59.721 58.100 -0.063 0.000 1.135 66 Y CB -0.398 38.086 38.460 0.040 0.000 0.980 66 Y HN -0.010 nan 8.280 nan 0.000 0.499 67 L N -0.775 120.352 121.223 -0.159 0.000 2.042 67 L HA -0.307 4.033 4.340 0.001 0.000 0.210 67 L C 2.565 179.285 176.870 -0.250 0.000 1.076 67 L CA 1.518 56.206 54.840 -0.253 0.000 0.749 67 L CB -0.719 41.153 42.059 -0.312 0.000 0.893 67 L HN 0.360 nan 8.230 nan 0.000 0.432 68 H N -0.673 118.335 119.070 -0.103 0.000 2.357 68 H HA -0.025 4.531 4.556 0.000 0.000 0.301 68 H C 2.262 177.534 175.328 -0.093 0.000 1.082 68 H CA 1.324 57.326 56.048 -0.077 0.000 1.342 68 H CB -0.193 29.536 29.762 -0.054 0.000 1.389 68 H HN 0.356 nan 8.280 nan 0.000 0.511 69 A N 1.122 123.938 122.820 -0.007 0.000 1.902 69 A HA -0.067 4.253 4.320 0.001 0.000 0.217 69 A C 2.688 180.200 177.584 -0.120 0.000 1.181 69 A CA 1.741 53.745 52.037 -0.054 0.000 0.623 69 A CB -0.805 18.154 19.000 -0.068 0.000 0.818 69 A HN 0.421 nan 8.150 nan 0.000 0.443 70 A N 0.180 122.841 122.820 -0.265 0.000 1.933 70 A HA -0.172 4.149 4.320 0.001 0.000 0.218 70 A C 1.709 179.231 177.584 -0.103 0.000 1.175 70 A CA 1.811 53.695 52.037 -0.256 0.000 0.628 70 A CB -0.700 18.034 19.000 -0.443 0.000 0.814 70 A HN 0.547 nan 8.150 nan 0.000 0.444 71 N N 0.281 118.939 118.700 -0.069 0.000 2.571 71 N HA -0.057 4.684 4.740 0.001 0.000 0.189 71 N C 1.374 176.889 175.510 0.007 0.000 1.154 71 N CA 0.924 53.968 53.050 -0.011 0.000 0.907 71 N CB -0.143 38.356 38.487 0.020 0.000 0.977 71 N HN 0.592 nan 8.380 nan 0.000 0.449 72 S N -0.404 115.296 115.700 -0.000 0.000 2.593 72 S HA 0.076 4.547 4.470 0.001 0.000 0.217 72 S C 0.607 175.216 174.600 0.015 0.000 0.966 72 S CA -0.059 58.147 58.200 0.010 0.000 0.914 72 S CB -0.075 63.131 63.200 0.010 0.000 0.776 72 S HN 0.276 nan 8.310 nan 0.000 0.523 73 E N -0.696 119.511 120.200 0.013 0.000 3.680 73 E HA -0.180 4.170 4.350 0.001 0.000 0.309 73 E C -0.496 176.130 176.600 0.044 0.000 0.793 73 E CA 1.078 57.493 56.400 0.025 0.000 1.083 73 E CB -0.951 28.764 29.700 0.024 0.000 1.548 73 E HN 0.601 nan 8.360 nan 0.000 0.456 74 Q N 0.157 119.986 119.800 0.047 0.000 2.260 74 Q HA 0.210 4.550 4.340 0.001 0.000 0.238 74 Q C -0.086 175.985 176.000 0.118 0.000 0.948 74 Q CA -0.180 55.670 55.803 0.078 0.000 0.895 74 Q CB 0.783 29.561 28.738 0.066 0.000 1.218 74 Q HN 0.193 nan 8.270 nan 0.000 0.470 75 H N 1.784 120.879 119.070 0.042 0.000 2.934 75 H HA 0.355 4.912 4.556 0.001 0.000 0.273 75 H C -0.906 174.465 175.328 0.072 0.000 1.121 75 H CA -0.431 55.648 56.048 0.053 0.000 1.451 75 H CB -0.663 29.131 29.762 0.054 0.000 1.469 75 H HN 0.398 nan 8.280 nan 0.000 0.476 76 I N 2.877 123.367 120.570 -0.132 0.000 2.785 76 I HA 0.613 4.783 4.170 0.001 0.000 0.302 76 I C -1.284 174.786 176.117 -0.078 0.000 1.069 76 I CA -1.122 60.104 61.300 -0.123 0.000 1.045 76 I CB 1.992 39.974 38.000 -0.029 0.000 1.236 76 I HN 0.252 nan 8.210 nan 0.000 0.429 77 V N 4.741 124.673 119.914 0.030 0.000 2.656 77 V HA 0.519 4.639 4.120 0.001 0.000 0.307 77 V C -0.414 175.818 176.094 0.231 0.000 1.051 77 V CA -0.553 61.850 62.300 0.171 0.000 0.893 77 V CB 1.838 33.774 31.823 0.188 0.000 0.999 77 V HN 0.903 nan 8.190 nan 0.000 0.426 78 M N 5.237 125.014 119.600 0.295 0.000 2.101 78 M HA 0.524 5.004 4.480 0.001 0.000 0.340 78 M C -1.029 175.419 176.300 0.246 0.000 1.057 78 M CA -0.076 55.385 55.300 0.269 0.000 0.984 78 M CB 0.683 33.505 32.600 0.369 0.000 1.560 78 M HN 0.695 nan 8.290 nan 0.000 0.435 79 N N 3.269 122.100 118.700 0.218 0.000 2.296 79 N HA 0.827 5.567 4.740 0.001 0.000 0.294 79 N C -1.282 174.302 175.510 0.124 0.000 1.033 79 N CA 0.025 53.208 53.050 0.222 0.000 0.839 79 N CB 2.348 41.038 38.487 0.339 0.000 1.395 79 N HN 0.961 nan 8.380 nan 0.000 0.479 80 G N 0.325 109.189 108.800 0.106 0.000 2.441 80 G HA2 0.399 4.359 3.960 0.001 0.000 0.294 80 G HA3 0.399 4.359 3.960 0.001 0.000 0.294 80 G C -1.794 173.131 174.900 0.043 0.000 1.393 80 G CA -0.395 44.658 45.100 -0.077 0.000 0.796 80 G HN 0.340 nan 8.290 nan 0.000 0.494 81 T N 0.470 114.987 114.554 -0.062 0.000 2.848 81 T HA 0.608 4.959 4.350 0.001 0.000 0.285 81 T C -1.256 173.497 174.700 0.089 0.000 0.995 81 T CA -0.192 61.971 62.100 0.105 0.000 0.970 81 T CB 1.329 70.283 68.868 0.143 0.000 0.976 81 T HN 0.309 nan 8.240 nan 0.000 0.441 82 F N 1.872 121.995 119.950 0.288 0.000 2.404 82 F HA 0.668 5.195 4.527 0.001 0.000 0.339 82 F C 0.908 176.856 175.800 0.246 0.000 1.105 82 F CA -0.338 57.705 58.000 0.072 0.000 1.087 82 F CB 1.756 40.446 39.000 -0.517 0.000 1.143 82 F HN 0.472 nan 8.300 nan 0.000 0.491 83 S N 4.406 120.384 115.700 0.463 0.000 2.564 83 S HA 0.843 5.313 4.470 0.001 0.000 0.274 83 S C -1.439 173.491 174.600 0.549 0.000 1.124 83 S CA -0.555 57.966 58.200 0.535 0.000 0.869 83 S CB 1.226 64.657 63.200 0.385 0.000 1.105 83 S HN 0.663 nan 8.310 nan 0.000 0.472 84 I N 2.183 123.062 120.570 0.516 0.000 2.785 84 I HA 0.537 4.708 4.170 0.001 0.000 0.293 84 I C 0.371 176.633 176.117 0.242 0.000 1.446 84 I CA 0.485 61.998 61.300 0.355 0.000 1.028 84 I CB 1.593 39.833 38.000 0.400 0.000 1.349 84 I HN 1.098 nan 8.210 nan 0.000 0.438 85 G N 4.284 113.150 108.800 0.109 0.000 2.136 85 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 85 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 85 G C 0.244 175.058 174.900 -0.143 0.000 0.989 85 G CA 0.100 45.223 45.100 0.039 0.000 0.682 85 G HN 0.853 nan 8.290 nan 0.000 0.522 86 C N 1.773 120.864 119.300 -0.348 0.000 2.633 86 C HA 0.488 4.949 4.460 0.001 0.000 0.415 86 C C -0.994 173.826 174.990 -0.283 0.000 1.393 86 C CA -1.441 57.170 59.018 -0.678 0.000 1.700 86 C CB -0.219 27.243 27.740 -0.463 0.000 2.541 86 C HN 0.427 nan 8.230 nan 0.000 0.603 87 P HA 0.199 nan 4.420 nan 0.000 0.261 87 P C 0.719 177.978 177.300 -0.069 0.000 1.183 87 P CA 2.064 65.117 63.100 -0.079 0.000 0.761 87 P CB 0.206 31.890 31.700 -0.028 0.000 0.785 88 G N 2.347 111.117 108.800 -0.049 0.000 2.148 88 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 88 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 88 G C 0.187 175.057 174.900 -0.051 0.000 0.981 88 G CA 0.060 45.136 45.100 -0.042 0.000 0.670 88 G HN 0.649 nan 8.290 nan 0.000 0.528 89 D N 0.958 121.319 120.400 -0.065 0.000 2.493 89 D HA 0.392 5.033 4.640 0.001 0.000 0.240 89 D C 1.204 177.471 176.300 -0.055 0.000 1.142 89 D CA 1.008 54.970 54.000 -0.063 0.000 0.872 89 D CB 0.583 41.345 40.800 -0.063 0.000 1.173 89 D HN 0.298 nan 8.370 nan 0.000 0.467 90 T N 2.656 117.171 114.554 -0.065 0.000 2.855 90 T HA -0.026 4.325 4.350 0.001 0.000 0.314 90 T C 0.867 175.518 174.700 -0.081 0.000 1.077 90 T CA -0.125 61.929 62.100 -0.076 0.000 1.095 90 T CB 0.680 69.488 68.868 -0.101 0.000 0.987 90 T HN 0.373 nan 8.240 nan 0.000 0.546 91 Q N 2.012 121.766 119.800 -0.077 0.000 2.319 91 Q HA 0.234 4.574 4.340 0.001 0.000 0.202 91 Q C 1.119 177.058 176.000 -0.101 0.000 0.896 91 Q CA 0.131 55.891 55.803 -0.071 0.000 0.942 91 Q CB 0.303 29.011 28.738 -0.050 0.000 1.083 91 Q HN 0.830 nan 8.270 nan 0.000 0.510 92 G N 0.400 109.114 108.800 -0.144 0.000 2.574 92 G HA2 0.185 4.145 3.960 0.001 0.000 0.248 92 G HA3 0.185 4.145 3.960 0.001 0.000 0.248 92 G C -0.546 174.137 174.900 -0.362 0.000 1.422 92 G CA -0.449 44.531 45.100 -0.199 0.000 1.051 92 G HN 0.170 nan 8.290 nan 0.000 0.560 93 D N -0.696 119.357 120.400 -0.578 0.000 2.740 93 D HA -0.104 4.536 4.640 0.001 0.000 0.231 93 D C 0.180 175.939 176.300 -0.903 0.000 1.194 93 D CA 1.694 54.873 54.000 -1.368 0.000 0.673 93 D CB -0.995 38.728 40.800 -1.794 0.000 0.995 93 D HN 0.505 nan 8.370 nan 0.000 0.411 94 T N -0.673 113.694 114.554 -0.313 0.000 2.802 94 T HA 0.505 4.855 4.350 0.001 0.000 0.311 94 T C -2.063 172.764 174.700 0.212 0.000 1.405 94 T CA -0.779 61.359 62.100 0.063 0.000 1.016 94 T CB 1.297 70.171 68.868 0.010 0.000 1.352 94 T HN 0.101 nan 8.240 nan 0.000 0.498 95 Y N 2.558 122.957 120.300 0.164 0.000 2.361 95 Y HA 0.778 5.329 4.550 0.001 0.000 0.337 95 Y C -1.791 174.188 175.900 0.131 0.000 0.965 95 Y CA -0.892 57.286 58.100 0.130 0.000 1.091 95 Y CB 1.058 39.589 38.460 0.119 0.000 1.182 95 Y HN 0.601 nan 8.280 nan 0.000 0.450 96 L N 5.246 126.143 121.223 -0.544 0.000 2.431 96 L HA 0.623 4.964 4.340 0.001 0.000 0.266 96 L C -0.777 175.841 176.870 -0.421 0.000 0.978 96 L CA -0.889 53.798 54.840 -0.256 0.000 0.822 96 L CB 2.264 44.261 42.059 -0.103 0.000 1.310 96 L HN 0.661 nan 8.230 nan 0.000 0.409 97 S N 1.239 116.896 115.700 -0.071 0.000 2.612 97 S HA 0.109 4.579 4.470 0.001 0.000 0.167 97 S C 0.293 175.009 174.600 0.193 0.000 0.961 97 S CA -0.578 57.633 58.200 0.020 0.000 1.085 97 S CB 0.590 63.827 63.200 0.062 0.000 1.477 97 S HN 0.685 nan 8.310 nan 0.000 0.413 98 K N 2.935 123.396 120.400 0.103 0.000 2.218 98 K HA 0.023 4.343 4.320 0.001 0.000 0.205 98 K C 1.753 178.410 176.600 0.095 0.000 1.046 98 K CA 2.271 58.609 56.287 0.085 0.000 0.933 98 K CB -0.720 31.803 32.500 0.039 0.000 0.728 98 K HN 0.628 nan 8.250 nan 0.000 0.454 99 G N -0.075 108.783 108.800 0.096 0.000 2.650 99 G HA2 -0.076 3.884 3.960 0.001 0.000 0.214 99 G HA3 -0.076 3.884 3.960 0.001 0.000 0.214 99 G C -0.208 174.764 174.900 0.120 0.000 1.136 99 G CA 0.008 45.161 45.100 0.088 0.000 0.789 99 G HN 0.270 nan 8.290 nan 0.000 0.536 100 D N 0.623 121.140 120.400 0.194 0.000 2.264 100 D HA 0.321 4.961 4.640 0.001 0.000 0.249 100 D C 0.496 176.956 176.300 0.266 0.000 1.070 100 D CA -0.189 53.942 54.000 0.218 0.000 0.912 100 D CB 1.511 42.448 40.800 0.229 0.000 1.193 100 D HN 0.399 nan 8.370 nan 0.000 0.427 101 K N 0.491 121.000 120.400 0.181 0.000 2.090 101 K HA 0.424 4.744 4.320 0.001 0.000 0.250 101 K C 0.012 176.731 176.600 0.199 0.000 1.004 101 K CA -0.860 55.518 56.287 0.152 0.000 0.919 101 K CB 1.217 33.770 32.500 0.089 0.000 1.045 101 K HN 0.131 nan 8.250 nan 0.000 0.471 102 R N 1.394 121.993 120.500 0.164 0.000 2.446 102 R HA -0.031 4.309 4.340 0.001 0.000 0.314 102 R C 1.284 177.651 176.300 0.110 0.000 1.003 102 R CA 0.070 56.277 56.100 0.178 0.000 1.018 102 R CB 0.110 30.477 30.300 0.113 0.000 0.945 102 R HN 0.681 nan 8.270 nan 0.000 0.419 103 V N 0.298 120.267 119.914 0.091 0.000 2.626 103 V HA -0.173 3.948 4.120 0.001 0.000 0.252 103 V C 1.161 177.277 176.094 0.037 0.000 1.067 103 V CA 1.305 63.627 62.300 0.038 0.000 1.081 103 V CB -0.331 31.485 31.823 -0.012 0.000 0.686 103 V HN 0.652 nan 8.190 nan 0.000 0.468 104 N N 0.185 118.912 118.700 0.044 0.000 2.299 104 N HA 0.011 4.751 4.740 0.001 0.000 0.187 104 N C 1.693 177.227 175.510 0.040 0.000 1.099 104 N CA 0.732 53.807 53.050 0.042 0.000 0.867 104 N CB 0.335 38.840 38.487 0.030 0.000 0.974 104 N HN 0.702 nan 8.380 nan 0.000 0.477 105 E N 1.546 121.773 120.200 0.045 0.000 2.065 105 E HA -0.222 4.129 4.350 0.001 0.000 0.201 105 E C 0.476 177.104 176.600 0.047 0.000 1.016 105 E CA 1.511 57.940 56.400 0.049 0.000 0.818 105 E CB 0.215 29.943 29.700 0.047 0.000 0.749 105 E HN 0.240 nan 8.360 nan 0.000 0.453 106 D N -0.489 119.934 120.400 0.038 0.000 2.194 106 D HA -0.053 4.587 4.640 0.001 0.000 0.204 106 D C 1.749 178.073 176.300 0.040 0.000 0.964 106 D CA 0.978 54.997 54.000 0.032 0.000 0.846 106 D CB -0.170 40.645 40.800 0.026 0.000 0.962 106 D HN 0.270 nan 8.370 nan 0.000 0.490 107 A N 1.028 123.878 122.820 0.050 0.000 1.898 107 A HA -0.113 4.207 4.320 0.001 0.000 0.216 107 A C 2.268 179.894 177.584 0.070 0.000 1.181 107 A CA 1.804 53.883 52.037 0.069 0.000 0.620 107 A CB -0.509 18.548 19.000 0.095 0.000 0.819 107 A HN 0.239 nan 8.150 nan 0.000 0.442 108 V N -2.893 117.048 119.914 0.046 0.000 3.647 108 V HA 0.205 4.325 4.120 0.001 0.000 0.279 108 V C 1.874 178.050 176.094 0.136 0.000 1.314 108 V CA 0.950 63.263 62.300 0.022 0.000 1.125 108 V CB -0.697 31.061 31.823 -0.108 0.000 0.907 108 V HN 0.519 nan 8.190 nan 0.000 0.434 109 R N 1.757 122.315 120.500 0.097 0.000 2.094 109 R HA -0.105 4.236 4.340 0.001 0.000 0.239 109 R C 2.048 178.346 176.300 -0.003 0.000 1.137 109 R CA 2.228 58.345 56.100 0.029 0.000 0.943 109 R CB -0.852 29.442 30.300 -0.010 0.000 0.850 109 R HN 0.595 nan 8.270 nan 0.000 0.433 110 G N 0.461 109.276 108.800 0.026 0.000 2.848 110 G HA2 0.066 4.026 3.960 0.001 0.000 0.208 110 G HA3 0.066 4.026 3.960 0.001 0.000 0.208 110 G C 0.417 175.354 174.900 0.061 0.000 1.152 110 G CA -0.129 44.986 45.100 0.025 0.000 0.789 110 G HN 0.109 nan 8.290 nan 0.000 0.531 111 L N 0.357 121.649 121.223 0.115 0.000 2.360 111 L HA 0.534 4.875 4.340 0.001 0.000 0.271 111 L C -0.060 176.926 176.870 0.193 0.000 1.057 111 L CA -0.684 54.222 54.840 0.110 0.000 0.803 111 L CB 1.607 43.685 42.059 0.031 0.000 1.207 111 L HN -0.084 nan 8.230 nan 0.000 0.445 112 K N 1.860 122.332 120.400 0.119 0.000 2.482 112 K HA 0.895 5.215 4.320 0.001 0.000 0.257 112 K C -1.457 175.199 176.600 0.092 0.000 0.969 112 K CA -0.835 55.538 56.287 0.143 0.000 0.842 112 K CB 2.597 35.167 32.500 0.117 0.000 1.359 112 K HN 0.655 nan 8.250 nan 0.000 0.441 113 A N 1.363 124.258 122.820 0.125 0.000 2.562 113 A HA 0.267 4.587 4.320 0.001 0.000 0.305 113 A C -1.154 176.555 177.584 0.208 0.000 1.059 113 A CA -0.761 51.353 52.037 0.128 0.000 0.835 113 A CB 0.692 19.734 19.000 0.070 0.000 1.299 113 A HN 0.478 nan 8.150 nan 0.000 0.392 114 E N 0.915 121.219 120.200 0.173 0.000 2.384 114 E HA 0.416 4.767 4.350 0.001 0.000 0.266 114 E C 0.418 177.166 176.600 0.247 0.000 1.012 114 E CA 0.653 57.154 56.400 0.168 0.000 0.901 114 E CB 1.395 31.166 29.700 0.118 0.000 0.967 114 E HN 1.058 nan 8.360 nan 0.000 0.435 115 A N 5.083 127.998 122.820 0.159 0.000 3.214 115 A HA 0.287 4.607 4.320 0.001 0.000 0.304 115 A C -2.267 175.318 177.584 0.002 0.000 0.969 115 A CA -1.340 50.742 52.037 0.074 0.000 0.986 115 A CB 0.124 19.051 19.000 -0.122 0.000 1.073 115 A HN 0.262 nan 8.150 nan 0.000 0.487 116 P HA 0.168 nan 4.420 nan 0.000 0.264 116 P C -0.211 177.100 177.300 0.018 0.000 1.193 116 P CA 0.416 63.534 63.100 0.030 0.000 0.763 116 P CB 0.824 32.554 31.700 0.050 0.000 0.810 117 C N 3.927 123.231 119.300 0.007 0.000 2.797 117 C HA 0.440 4.900 4.460 0.001 0.000 0.306 117 C C -1.017 174.022 174.990 0.081 0.000 1.207 117 C CA -0.285 58.749 59.018 0.027 0.000 1.507 117 C CB 1.594 29.310 27.740 -0.040 0.000 2.028 117 C HN 0.600 nan 8.230 nan 0.000 0.475 118 Q N 3.153 123.013 119.800 0.100 0.000 2.331 118 Q HA 0.706 5.047 4.340 0.001 0.000 0.267 118 Q C -1.145 174.951 176.000 0.160 0.000 1.006 118 Q CA -0.297 55.547 55.803 0.070 0.000 0.818 118 Q CB 2.115 30.880 28.738 0.044 0.000 1.276 118 Q HN 0.715 nan 8.270 nan 0.000 0.450 119 F N 0.026 120.000 119.950 0.041 0.000 2.629 119 F HA 0.945 5.472 4.527 0.001 0.000 0.316 119 F C -1.590 174.222 175.800 0.020 0.000 1.081 119 F CA -1.255 56.774 58.000 0.049 0.000 0.954 119 F CB 1.324 40.350 39.000 0.045 0.000 1.337 119 F HN 0.436 nan 8.300 nan 0.000 0.474 120 A N 2.678 125.582 122.820 0.141 0.000 2.398 120 A HA 0.713 5.034 4.320 0.001 0.000 0.301 120 A C -2.231 175.216 177.584 -0.229 0.000 1.041 120 A CA -0.684 51.258 52.037 -0.159 0.000 0.711 120 A CB 1.508 20.355 19.000 -0.255 0.000 1.240 120 A HN 1.013 nan 8.150 nan 0.000 0.420 121 L N 2.128 123.232 121.223 -0.198 0.000 2.295 121 L HA 0.709 5.049 4.340 0.001 0.000 0.285 121 L C -1.641 175.064 176.870 -0.275 0.000 1.035 121 L CA -0.218 54.571 54.840 -0.085 0.000 0.806 121 L CB 0.664 42.802 42.059 0.131 0.000 1.214 121 L HN 0.560 nan 8.230 nan 0.000 0.426 122 Y N 5.373 125.788 120.300 0.191 0.000 2.863 122 Y HA 0.453 5.004 4.550 0.001 0.000 0.348 122 Y C -2.258 173.664 175.900 0.037 0.000 1.028 122 Y CA -3.008 55.158 58.100 0.110 0.000 1.213 122 Y CB 0.539 39.037 38.460 0.063 0.000 1.120 122 Y HN 0.536 nan 8.280 nan 0.000 0.598 123 P HA 0.168 nan 4.420 nan 0.000 0.280 123 P C -0.263 177.040 177.300 0.005 0.000 1.300 123 P CA -0.072 63.080 63.100 0.085 0.000 0.785 123 P CB 0.552 32.326 31.700 0.124 0.000 0.874 124 M N 2.659 122.214 119.600 -0.076 0.000 2.233 124 M HA 0.133 4.613 4.480 0.001 0.000 0.350 124 M C 0.975 177.247 176.300 -0.047 0.000 1.176 124 M CA -0.084 55.146 55.300 -0.116 0.000 1.150 124 M CB -0.704 31.758 32.600 -0.231 0.000 1.530 124 M HN 0.381 nan 8.290 nan 0.000 0.459 125 N N 2.017 120.679 118.700 -0.062 0.000 2.725 125 N HA -0.214 4.526 4.740 0.001 0.000 0.251 125 N C -1.112 174.396 175.510 -0.003 0.000 1.031 125 N CA 0.702 53.736 53.050 -0.027 0.000 0.720 125 N CB -0.560 37.931 38.487 0.008 0.000 0.930 125 N HN 0.699 nan 8.380 nan 0.000 0.543 126 E N -0.157 120.038 120.200 -0.007 0.000 2.267 126 E HA 0.504 4.854 4.350 0.001 0.000 0.248 126 E C -2.015 174.663 176.600 0.131 0.000 0.899 126 E CA -2.069 54.367 56.400 0.060 0.000 0.764 126 E CB 1.168 30.921 29.700 0.088 0.000 1.227 126 E HN 0.077 nan 8.360 nan 0.000 0.421 127 P HA -0.107 nan 4.420 nan 0.000 0.217 127 P C 0.170 177.586 177.300 0.193 0.000 1.148 127 P CA 1.115 64.300 63.100 0.142 0.000 0.828 127 P CB 0.328 32.075 31.700 0.080 0.000 0.783 128 D N -1.876 118.616 120.400 0.153 0.000 2.491 128 D HA -0.011 4.629 4.640 0.001 0.000 0.228 128 D C 1.282 177.648 176.300 0.110 0.000 1.183 128 D CA -0.561 53.497 54.000 0.097 0.000 0.827 128 D CB -0.675 40.154 40.800 0.048 0.000 0.989 128 D HN 0.249 nan 8.370 nan 0.000 0.494 129 Y N -1.144 119.169 120.300 0.022 0.000 2.333 129 Y HA -0.130 4.420 4.550 0.001 0.000 0.290 129 Y C 1.652 177.570 175.900 0.030 0.000 1.144 129 Y CA 0.732 58.851 58.100 0.031 0.000 1.228 129 Y CB -0.361 38.129 38.460 0.050 0.000 0.985 129 Y HN -0.021 nan 8.280 nan 0.000 0.542 130 M N 1.150 120.338 119.600 -0.686 0.000 2.254 130 M HA 0.013 4.493 4.480 0.001 0.000 0.265 130 M C 2.330 178.497 176.300 -0.222 0.000 1.066 130 M CA 1.266 56.238 55.300 -0.546 0.000 1.123 130 M CB -1.654 30.616 32.600 -0.549 0.000 1.388 130 M HN 0.573 nan 8.290 nan 0.000 0.425 131 G N 0.091 108.805 108.800 -0.144 0.000 2.402 131 G HA2 -0.123 3.837 3.960 0.001 0.000 0.216 131 G HA3 -0.123 3.837 3.960 0.001 0.000 0.216 131 G C 1.493 176.361 174.900 -0.053 0.000 1.162 131 G CA 0.402 45.454 45.100 -0.080 0.000 0.777 131 G HN 0.314 nan 8.290 nan 0.000 0.539 132 L N 0.598 121.806 121.223 -0.026 0.000 2.083 132 L HA 0.054 4.395 4.340 0.001 0.000 0.209 132 L C 2.739 179.609 176.870 0.000 0.000 1.083 132 L CA 1.017 55.855 54.840 -0.002 0.000 0.752 132 L CB -0.414 41.664 42.059 0.033 0.000 0.899 132 L HN 0.199 nan 8.230 nan 0.000 0.433 133 I N -1.854 118.711 120.570 -0.008 0.000 2.394 133 I HA -0.292 3.879 4.170 0.001 0.000 0.251 133 I C 2.422 178.521 176.117 -0.031 0.000 1.136 133 I CA 0.794 62.095 61.300 0.001 0.000 1.425 133 I CB -0.235 37.751 38.000 -0.025 0.000 1.079 133 I HN 0.299 nan 8.210 nan 0.000 0.425 134 M N 0.414 119.977 119.600 -0.063 0.000 2.132 134 M HA -0.179 4.301 4.480 0.001 0.000 0.263 134 M C 2.129 178.382 176.300 -0.078 0.000 1.065 134 M CA 1.765 57.014 55.300 -0.085 0.000 1.122 134 M CB -0.783 31.765 32.600 -0.087 0.000 1.365 134 M HN 0.205 nan 8.290 nan 0.000 0.411 135 E N -0.507 119.661 120.200 -0.053 0.000 2.110 135 E HA -0.160 4.190 4.350 0.001 0.000 0.193 135 E C 1.898 178.475 176.600 -0.038 0.000 0.988 135 E CA 1.243 57.615 56.400 -0.048 0.000 0.804 135 E CB -0.015 29.663 29.700 -0.035 0.000 0.745 135 E HN 0.533 nan 8.360 nan 0.000 0.458 136 A N 0.672 123.491 122.820 -0.002 0.000 1.902 136 A HA -0.157 4.163 4.320 0.001 0.000 0.217 136 A C 2.435 180.045 177.584 0.044 0.000 1.181 136 A CA 1.213 53.283 52.037 0.055 0.000 0.623 136 A CB -0.615 18.486 19.000 0.167 0.000 0.818 136 A HN 0.141 nan 8.150 nan 0.000 0.443 137 V N 0.666 120.554 119.914 -0.044 0.000 2.490 137 V HA -0.221 3.900 4.120 0.001 0.000 0.250 137 V C 1.916 177.837 176.094 -0.289 0.000 1.061 137 V CA 2.207 64.372 62.300 -0.226 0.000 1.064 137 V CB -0.694 30.912 31.823 -0.363 0.000 0.670 137 V HN 0.519 nan 8.190 nan 0.000 0.461 138 D N -0.347 119.947 120.400 -0.178 0.000 2.234 138 D HA 0.008 4.649 4.640 0.001 0.000 0.205 138 D C 2.071 178.320 176.300 -0.085 0.000 0.962 138 D CA 0.898 54.813 54.000 -0.143 0.000 0.855 138 D CB 0.139 40.875 40.800 -0.106 0.000 0.951 138 D HN 0.399 nan 8.370 nan 0.000 0.500 139 I N 1.309 121.844 120.570 -0.058 0.000 2.286 139 I HA -0.189 3.981 4.170 0.001 0.000 0.245 139 I C 2.510 178.620 176.117 -0.012 0.000 1.104 139 I CA 0.717 61.994 61.300 -0.038 0.000 1.397 139 I CB -0.114 37.861 38.000 -0.042 0.000 1.072 139 I HN -0.104 nan 8.210 nan 0.000 0.417 140 A N 0.863 123.696 122.820 0.022 0.000 1.940 140 A HA -0.225 4.095 4.320 0.001 0.000 0.219 140 A C 2.284 179.941 177.584 0.121 0.000 1.176 140 A CA 1.662 53.764 52.037 0.108 0.000 0.631 140 A CB -0.388 18.771 19.000 0.265 0.000 0.814 140 A HN 0.344 nan 8.150 nan 0.000 0.446 141 K N -0.476 119.950 120.400 0.043 0.000 2.031 141 K HA 0.079 4.399 4.320 0.001 0.000 0.205 141 K C 2.261 178.882 176.600 0.035 0.000 1.049 141 K CA 0.954 57.277 56.287 0.060 0.000 0.939 141 K CB -0.312 32.165 32.500 -0.038 0.000 0.717 141 K HN 0.382 nan 8.250 nan 0.000 0.438 142 A N 1.452 124.272 122.820 0.001 0.000 2.076 142 A HA -0.191 4.130 4.320 0.001 0.000 0.220 142 A C 1.822 179.410 177.584 0.006 0.000 1.160 142 A CA 1.322 53.357 52.037 -0.003 0.000 0.653 142 A CB -0.277 18.712 19.000 -0.019 0.000 0.801 142 A HN 0.311 nan 8.150 nan 0.000 0.455 143 Q N -2.085 117.724 119.800 0.015 0.000 2.408 143 Q HA 0.207 4.547 4.340 0.001 0.000 0.205 143 Q C 1.092 177.111 176.000 0.032 0.000 0.919 143 Q CA 0.419 56.230 55.803 0.015 0.000 0.932 143 Q CB 0.277 29.018 28.738 0.005 0.000 1.058 143 Q HN 0.882 nan 8.270 nan 0.000 0.517 144 G N 1.549 110.380 108.800 0.051 0.000 2.147 144 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 144 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 144 G C 0.733 175.673 174.900 0.067 0.000 1.005 144 G CA 0.876 46.012 45.100 0.059 0.000 0.713 144 G HN 0.450 nan 8.290 nan 0.000 0.515 145 T N -2.923 111.684 114.554 0.089 0.000 3.001 145 T HA 0.467 4.817 4.350 0.001 0.000 0.251 145 T C 0.836 175.606 174.700 0.117 0.000 1.040 145 T CA 0.173 62.320 62.100 0.079 0.000 0.985 145 T CB 0.333 69.236 68.868 0.058 0.000 1.011 145 T HN 0.732 nan 8.240 nan 0.000 0.509 146 F N 3.517 123.481 119.950 0.023 0.000 2.538 146 F HA 0.430 4.957 4.527 0.001 0.000 0.371 146 F C 1.208 177.013 175.800 0.009 0.000 1.087 146 F CA -0.871 57.145 58.000 0.026 0.000 1.250 146 F CB 1.327 40.337 39.000 0.018 0.000 1.110 146 F HN -0.029 nan 8.300 nan 0.000 0.570 147 V N 2.564 121.907 119.914 -0.952 0.000 3.090 147 V HA 0.337 4.457 4.120 0.001 0.000 0.237 147 V C -0.299 175.201 176.094 -0.989 0.000 1.209 147 V CA 1.075 62.954 62.300 -0.702 0.000 1.209 147 V CB -0.167 31.445 31.823 -0.351 0.000 0.971 147 V HN 0.902 nan 8.190 nan 0.000 0.477 148 Q N -0.445 118.544 119.800 -1.352 0.000 3.074 148 Q HA 0.496 4.837 4.340 0.001 0.000 0.329 148 Q C -0.768 175.044 176.000 -0.314 0.000 0.839 148 Q CA -0.495 54.876 55.803 -0.720 0.000 0.853 148 Q CB 0.755 29.301 28.738 -0.320 0.000 1.474 148 Q HN 0.572 nan 8.270 nan 0.000 0.481 149 G N 0.095 108.873 108.800 -0.036 0.000 2.495 149 G HA2 0.697 4.657 3.960 0.001 0.000 0.318 149 G HA3 0.697 4.657 3.960 0.001 0.000 0.318 149 G C -0.549 174.275 174.900 -0.127 0.000 1.257 149 G CA -0.177 44.912 45.100 -0.018 0.000 0.962 149 G HN 1.095 nan 8.290 nan 0.000 0.483 150 V N -1.338 118.481 119.914 -0.159 0.000 3.158 150 V HA 0.595 4.716 4.120 0.001 0.000 0.311 150 V C -0.266 175.664 176.094 -0.273 0.000 1.181 150 V CA -1.489 60.675 62.300 -0.227 0.000 1.054 150 V CB 1.478 33.218 31.823 -0.139 0.000 1.085 150 V HN 0.739 nan 8.190 nan 0.000 0.446 151 H N 1.876 120.799 119.070 -0.245 0.000 3.157 151 H HA 0.140 4.697 4.556 0.001 0.000 0.299 151 H C 0.026 175.090 175.328 -0.440 0.000 0.961 151 H CA 1.899 57.622 56.048 -0.542 0.000 1.428 151 H CB -0.235 29.039 29.762 -0.814 0.000 1.459 151 H HN 0.931 nan 8.280 nan 0.000 0.566 152 Y N -1.854 118.525 120.300 0.131 0.000 4.753 152 Y HA -0.244 4.306 4.550 0.001 0.000 0.232 152 Y C 0.731 176.652 175.900 0.035 0.000 1.029 152 Y CA 0.596 58.758 58.100 0.103 0.000 1.996 152 Y CB -1.983 36.555 38.460 0.130 0.000 1.602 152 Y HN 0.820 nan 8.280 nan 0.000 0.621 153 A N -1.300 121.550 122.820 0.049 0.000 2.608 153 A HA 0.825 5.146 4.320 0.001 0.000 0.292 153 A C -0.447 177.015 177.584 -0.203 0.000 1.066 153 A CA -0.210 51.777 52.037 -0.083 0.000 0.676 153 A CB 0.965 19.951 19.000 -0.024 0.000 1.277 153 A HN 0.180 nan 8.150 nan 0.000 0.413 154 S N 0.260 115.694 115.700 -0.443 0.000 2.509 154 S HA 0.589 5.059 4.470 0.001 0.000 0.297 154 S C -0.416 173.966 174.600 -0.364 0.000 1.118 154 S CA -0.445 57.502 58.200 -0.421 0.000 1.074 154 S CB 1.553 64.359 63.200 -0.657 0.000 1.038 154 S HN 0.675 nan 8.310 nan 0.000 0.498 155 E N 1.973 122.067 120.200 -0.177 0.000 2.191 155 E HA 0.658 5.008 4.350 0.001 0.000 0.274 155 E C -1.310 175.246 176.600 -0.073 0.000 0.948 155 E CA -0.536 55.789 56.400 -0.126 0.000 0.802 155 E CB 0.788 30.387 29.700 -0.169 0.000 1.137 155 E HN 0.477 nan 8.360 nan 0.000 0.397 156 L N 2.166 123.400 121.223 0.018 0.000 2.303 156 L HA 0.652 4.992 4.340 0.001 0.000 0.256 156 L C -0.783 176.080 176.870 -0.012 0.000 1.034 156 L CA -0.965 53.899 54.840 0.039 0.000 0.832 156 L CB 2.208 44.341 42.059 0.123 0.000 1.403 156 L HN 0.583 nan 8.230 nan 0.000 0.419 157 D N -1.076 119.317 120.400 -0.011 0.000 2.639 157 D HA 0.731 5.371 4.640 0.001 0.000 0.271 157 D C -0.604 175.702 176.300 0.009 0.000 1.254 157 D CA 0.804 54.799 54.000 -0.007 0.000 0.810 157 D CB 2.389 43.175 40.800 -0.023 0.000 1.351 157 D HN 0.913 nan 8.370 nan 0.000 0.427 158 G N 0.965 109.780 108.800 0.026 0.000 2.384 158 G HA2 0.156 4.116 3.960 0.001 0.000 0.668 158 G HA3 0.156 4.116 3.960 0.001 0.000 0.668 158 G C -1.093 173.848 174.900 0.068 0.000 1.280 158 G CA -0.342 44.783 45.100 0.043 0.000 0.992 158 G HN 0.696 nan 8.290 nan 0.000 0.512 159 D N 0.033 120.487 120.400 0.091 0.000 2.382 159 D HA 0.571 5.212 4.640 0.001 0.000 0.240 159 D C 1.674 178.060 176.300 0.144 0.000 1.146 159 D CA 1.125 55.206 54.000 0.136 0.000 0.897 159 D CB 1.173 42.071 40.800 0.164 0.000 1.197 159 D HN 1.113 nan 8.370 nan 0.000 0.432 160 A N 3.208 126.138 122.820 0.183 0.000 1.940 160 A HA -0.249 4.071 4.320 0.001 0.000 0.219 160 A C 1.963 179.669 177.584 0.203 0.000 1.176 160 A CA 1.431 53.596 52.037 0.213 0.000 0.631 160 A CB -0.808 18.399 19.000 0.344 0.000 0.814 160 A HN 0.784 nan 8.150 nan 0.000 0.446 161 H N -0.043 119.129 119.070 0.171 0.000 2.387 161 H HA -0.112 4.444 4.556 0.001 0.000 0.299 161 H C 1.282 176.663 175.328 0.090 0.000 1.099 161 H CA 1.728 57.845 56.048 0.115 0.000 1.315 161 H CB -0.056 29.743 29.762 0.061 0.000 1.380 161 H HN 0.546 nan 8.280 nan 0.000 0.513 162 D N 0.039 120.549 120.400 0.183 0.000 2.183 162 D HA -0.052 4.589 4.640 0.001 0.000 0.205 162 D C 2.369 178.685 176.300 0.028 0.000 0.962 162 D CA 0.340 54.392 54.000 0.087 0.000 0.849 162 D CB 0.108 40.949 40.800 0.068 0.000 0.978 162 D HN 0.116 nan 8.370 nan 0.000 0.488 163 V N 0.894 120.810 119.914 0.004 0.000 2.358 163 V HA -0.206 3.914 4.120 0.001 0.000 0.246 163 V C 2.139 178.104 176.094 -0.216 0.000 1.047 163 V CA 1.291 63.518 62.300 -0.122 0.000 1.035 163 V CB -0.539 31.169 31.823 -0.192 0.000 0.658 163 V HN 0.046 nan 8.190 nan 0.000 0.452 164 F N 0.165 120.051 119.950 -0.107 0.000 2.293 164 F HA -0.124 4.403 4.527 0.001 0.000 0.300 164 F C 2.737 178.438 175.800 -0.165 0.000 1.086 164 F CA 1.588 59.520 58.000 -0.113 0.000 1.375 164 F CB -0.466 38.486 39.000 -0.081 0.000 1.045 164 F HN 0.111 nan 8.300 nan 0.000 0.516 165 S N -0.902 114.814 115.700 0.027 0.000 2.368 165 S HA -0.159 4.311 4.470 0.001 0.000 0.224 165 S C 2.177 176.686 174.600 -0.153 0.000 1.029 165 S CA 1.968 60.129 58.200 -0.065 0.000 0.988 165 S CB -0.457 62.737 63.200 -0.011 0.000 0.838 165 S HN 0.335 nan 8.310 nan 0.000 0.462 166 T N 2.779 117.250 114.554 -0.138 0.000 2.737 166 T HA 0.065 4.415 4.350 0.001 0.000 0.265 166 T C 1.722 176.253 174.700 -0.282 0.000 1.038 166 T CA 1.410 63.410 62.100 -0.166 0.000 1.144 166 T CB -0.390 68.411 68.868 -0.112 0.000 0.866 166 T HN 0.317 nan 8.240 nan 0.000 0.434 167 L N 0.715 121.723 121.223 -0.358 0.000 2.042 167 L HA -0.118 4.223 4.340 0.001 0.000 0.210 167 L C 2.750 179.320 176.870 -0.499 0.000 1.076 167 L CA 1.549 56.114 54.840 -0.458 0.000 0.749 167 L CB -0.486 41.339 42.059 -0.391 0.000 0.893 167 L HN 0.353 nan 8.230 nan 0.000 0.432 168 E N 0.257 120.016 120.200 -0.735 0.000 2.106 168 E HA -0.213 4.138 4.350 0.001 0.000 0.192 168 E C 2.215 178.516 176.600 -0.500 0.000 0.984 168 E CA 1.018 56.743 56.400 -1.125 0.000 0.806 168 E CB 0.049 28.996 29.700 -1.255 0.000 0.750 168 E HN 0.451 nan 8.360 nan 0.000 0.458 169 A N 0.493 123.112 122.820 -0.335 0.000 1.877 169 A HA -0.132 4.188 4.320 0.001 0.000 0.216 169 A C 2.387 179.875 177.584 -0.160 0.000 1.186 169 A CA 1.441 53.355 52.037 -0.204 0.000 0.620 169 A CB -0.680 18.227 19.000 -0.154 0.000 0.822 169 A HN 0.217 nan 8.150 nan 0.000 0.443 170 V N -1.327 118.484 119.914 -0.172 0.000 2.295 170 V HA -0.237 3.883 4.120 0.001 0.000 0.246 170 V C 2.282 178.341 176.094 -0.057 0.000 1.049 170 V CA 2.155 64.387 62.300 -0.114 0.000 1.024 170 V CB -0.962 30.753 31.823 -0.179 0.000 0.648 170 V HN 0.589 nan 8.190 nan 0.000 0.447 171 F N 1.068 120.884 119.950 -0.223 0.000 2.126 171 F HA -0.168 4.360 4.527 0.001 0.000 0.299 171 F C 2.589 178.332 175.800 -0.095 0.000 1.096 171 F CA 1.767 59.690 58.000 -0.128 0.000 1.255 171 F CB -0.272 38.644 39.000 -0.141 0.000 0.997 171 F HN -0.028 nan 8.300 nan 0.000 0.479 172 R N -0.552 119.890 120.500 -0.096 0.000 2.092 172 R HA -0.177 4.163 4.340 0.001 0.000 0.231 172 R C 2.383 178.599 176.300 -0.139 0.000 1.119 172 R CA 1.510 57.531 56.100 -0.130 0.000 0.970 172 R CB -0.551 29.687 30.300 -0.103 0.000 0.864 172 R HN 0.342 nan 8.270 nan 0.000 0.440 173 M N 0.830 120.360 119.600 -0.116 0.000 2.065 173 M HA -0.177 4.303 4.480 0.001 0.000 0.259 173 M C 2.105 178.346 176.300 -0.099 0.000 1.069 173 M CA 2.314 57.560 55.300 -0.091 0.000 1.110 173 M CB -0.423 32.134 32.600 -0.070 0.000 1.328 173 M HN 0.185 nan 8.290 nan 0.000 0.405 174 A N 0.312 123.057 122.820 -0.124 0.000 1.898 174 A HA -0.191 4.130 4.320 0.001 0.000 0.216 174 A C 2.016 179.501 177.584 -0.165 0.000 1.181 174 A CA 1.825 53.790 52.037 -0.120 0.000 0.620 174 A CB -1.002 17.935 19.000 -0.105 0.000 0.819 174 A HN 0.716 nan 8.150 nan 0.000 0.442 175 E N -0.040 119.983 120.200 -0.295 0.000 2.171 175 E HA -0.258 4.092 4.350 0.001 0.000 0.197 175 E C 1.805 178.328 176.600 -0.129 0.000 0.997 175 E CA 1.527 57.762 56.400 -0.275 0.000 0.810 175 E CB -0.281 29.175 29.700 -0.407 0.000 0.738 175 E HN 0.608 nan 8.360 nan 0.000 0.467 176 Q N -0.009 119.726 119.800 -0.108 0.000 2.119 176 Q HA -0.105 4.235 4.340 0.001 0.000 0.201 176 Q C 2.083 178.057 176.000 -0.043 0.000 0.972 176 Q CA 1.285 57.051 55.803 -0.063 0.000 0.847 176 Q CB -0.040 28.663 28.738 -0.058 0.000 0.903 176 Q HN 0.498 nan 8.270 nan 0.000 0.433 177 Q N -0.727 119.047 119.800 -0.043 0.000 2.339 177 Q HA 0.064 4.405 4.340 0.001 0.000 0.205 177 Q C -0.050 175.945 176.000 -0.009 0.000 0.925 177 Q CA 0.569 56.359 55.803 -0.022 0.000 0.898 177 Q CB 0.957 29.685 28.738 -0.017 0.000 1.013 177 Q HN 0.084 nan 8.270 nan 0.000 0.504 178 T N 0.137 114.681 114.554 -0.015 0.000 2.876 178 T HA 0.220 4.571 4.350 0.001 0.000 0.289 178 T C 0.302 175.011 174.700 0.015 0.000 1.014 178 T CA -0.798 61.306 62.100 0.007 0.000 0.986 178 T CB 1.674 70.552 68.868 0.016 0.000 1.021 178 T HN -0.004 nan 8.240 nan 0.000 0.458 179 N N 1.393 120.118 118.700 0.042 0.000 2.000 179 N HA -0.119 4.621 4.740 0.001 0.000 0.198 179 N C 0.519 176.104 175.510 0.125 0.000 1.057 179 N CA 1.375 54.464 53.050 0.064 0.000 0.858 179 N CB -0.138 38.390 38.487 0.068 0.000 1.057 179 N HN 0.700 nan 8.380 nan 0.000 0.423 180 H N -0.178 118.906 119.070 0.024 0.000 2.504 180 H HA 0.453 5.010 4.556 0.001 0.000 0.322 180 H C -0.636 174.731 175.328 0.065 0.000 1.055 180 H CA -0.646 55.432 56.048 0.049 0.000 1.231 180 H CB 0.512 30.305 29.762 0.052 0.000 1.417 180 H HN 0.142 nan 8.280 nan 0.000 0.472 181 I N 2.243 122.922 120.570 0.182 0.000 2.865 181 I HA 0.547 4.718 4.170 0.001 0.000 0.302 181 I C -1.024 175.249 176.117 0.260 0.000 1.140 181 I CA -0.751 60.590 61.300 0.068 0.000 1.021 181 I CB 2.640 40.640 38.000 0.000 0.000 1.233 181 I HN 0.522 nan 8.210 nan 0.000 0.427 182 T N 2.437 117.166 114.554 0.292 0.000 2.907 182 T HA 0.705 5.055 4.350 0.001 0.000 0.292 182 T C -0.721 174.276 174.700 0.496 0.000 1.043 182 T CA -0.728 61.646 62.100 0.457 0.000 1.003 182 T CB 1.945 71.042 68.868 0.381 0.000 1.084 182 T HN 0.903 nan 8.240 nan 0.000 0.483 183 M N 3.318 123.240 119.600 0.537 0.000 2.183 183 M HA 0.386 4.866 4.480 0.001 0.000 0.277 183 M C -0.580 175.982 176.300 0.437 0.000 0.995 183 M CA -0.431 55.136 55.300 0.446 0.000 0.969 183 M CB 1.877 34.786 32.600 0.516 0.000 1.659 183 M HN 1.059 nan 8.290 nan 0.000 0.462 184 T N 2.132 116.900 114.554 0.357 0.000 2.913 184 T HA 0.722 5.072 4.350 0.001 0.000 0.287 184 T C -0.154 174.752 174.700 0.344 0.000 1.008 184 T CA -0.569 61.733 62.100 0.336 0.000 1.067 184 T CB 1.318 70.378 68.868 0.320 0.000 0.996 184 T HN 0.711 nan 8.240 nan 0.000 0.513 185 V N -0.410 119.688 119.914 0.306 0.000 2.925 185 V HA 0.794 4.914 4.120 0.001 0.000 0.311 185 V C -1.147 175.073 176.094 0.210 0.000 1.104 185 V CA -1.087 61.376 62.300 0.271 0.000 0.954 185 V CB 2.112 34.091 31.823 0.260 0.000 1.022 185 V HN 0.954 nan 8.190 nan 0.000 0.427 186 N N 2.767 121.566 118.700 0.166 0.000 2.640 186 N HA 0.531 5.271 4.740 0.001 0.000 0.262 186 N C -1.708 173.866 175.510 0.105 0.000 1.174 186 N CA -0.212 52.927 53.050 0.149 0.000 0.791 186 N CB 1.072 39.645 38.487 0.143 0.000 1.279 186 N HN 0.792 nan 8.380 nan 0.000 0.535 187 L N 0.909 122.187 121.223 0.092 0.000 2.307 187 L HA 0.506 4.847 4.340 0.001 0.000 0.284 187 L C 0.651 177.655 176.870 0.224 0.000 1.023 187 L CA -0.403 54.467 54.840 0.050 0.000 0.810 187 L CB 1.805 43.722 42.059 -0.237 0.000 1.231 187 L HN 0.309 nan 8.230 nan 0.000 0.423 188 S N 2.061 117.898 115.700 0.227 0.000 2.438 188 S HA 0.835 5.305 4.470 0.001 0.000 0.316 188 S C -0.346 174.453 174.600 0.332 0.000 1.084 188 S CA -0.517 57.848 58.200 0.275 0.000 1.107 188 S CB 0.744 64.091 63.200 0.245 0.000 0.981 188 S HN 0.702 nan 8.310 nan 0.000 0.466 189 A N 4.386 127.399 122.820 0.321 0.000 2.312 189 A HA 0.627 4.947 4.320 0.001 0.000 0.326 189 A C 0.454 178.193 177.584 0.258 0.000 1.172 189 A CA -0.750 51.428 52.037 0.236 0.000 0.821 189 A CB -0.117 18.869 19.000 -0.024 0.000 1.166 189 A HN 1.087 nan 8.150 nan 0.000 0.493 190 N N 0.354 119.159 118.700 0.175 0.000 2.716 190 N HA -0.195 4.546 4.740 0.001 0.000 0.250 190 N C 0.090 175.680 175.510 0.134 0.000 1.033 190 N CA 0.553 53.688 53.050 0.141 0.000 0.727 190 N CB -1.177 37.383 38.487 0.122 0.000 0.950 190 N HN 0.889 nan 8.380 nan 0.000 0.541 191 S N -0.310 115.445 115.700 0.093 0.000 2.562 191 S HA 0.181 4.652 4.470 0.001 0.000 0.281 191 S C -0.397 174.057 174.600 -0.244 0.000 1.333 191 S CA -1.068 56.973 58.200 -0.265 0.000 1.052 191 S CB 1.247 64.409 63.200 -0.064 0.000 0.884 191 S HN 0.093 nan 8.310 nan 0.000 0.506 192 P HA -0.076 nan 4.420 nan 0.000 0.218 192 P C 0.530 177.769 177.300 -0.102 0.000 1.148 192 P CA 0.717 63.710 63.100 -0.177 0.000 0.822 192 P CB -0.136 31.457 31.700 -0.178 0.000 0.784 193 S N 0.000 115.639 115.700 -0.102 0.000 2.498 193 S HA 0.000 4.470 4.470 0.001 0.000 0.327 193 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 193 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517