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 1rmy_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.204 58.200 0.006 0.000 1.107 4 S CB 0.000 63.204 63.200 0.007 0.000 0.593 5 P HA 0.231 nan 4.420 nan 0.000 0.269 5 P C 1.125 178.427 177.300 0.004 0.000 1.209 5 P CA -0.679 62.423 63.100 0.004 0.000 0.776 5 P CB 0.507 32.209 31.700 0.004 0.000 0.876 6 L N 1.608 122.833 121.223 0.003 0.000 2.013 6 L HA -0.134 4.214 4.340 0.013 0.000 0.212 6 L C 0.339 177.210 176.870 0.002 0.000 1.073 6 L CA 1.902 56.743 54.840 0.002 0.000 0.753 6 L CB -0.442 41.618 42.059 0.002 0.000 0.890 6 L HN 0.371 nan 8.230 nan 0.000 0.432 7 N N 0.197 118.898 118.700 0.002 0.000 2.800 7 N HA 0.259 5.007 4.740 0.013 0.000 0.240 7 N C -1.782 173.730 175.510 0.002 0.000 1.096 7 N CA -0.766 52.285 53.050 0.002 0.000 0.877 7 N CB 0.995 39.483 38.487 0.001 0.000 1.138 7 N HN 0.298 nan 8.380 nan 0.000 0.509 8 P HA 0.067 nan 4.420 nan 0.000 0.225 8 P C 0.787 178.089 177.300 0.004 0.000 1.156 8 P CA 0.632 63.734 63.100 0.004 0.000 0.787 8 P CB 0.591 32.293 31.700 0.004 0.000 0.802 9 G N -0.863 107.939 108.800 0.003 0.000 2.796 9 G HA2 -0.051 3.917 3.960 0.013 0.000 0.226 9 G HA3 -0.051 3.917 3.960 0.013 0.000 0.226 9 G C -0.528 174.375 174.900 0.004 0.000 1.381 9 G CA -0.085 45.017 45.100 0.003 0.000 0.867 9 G HN 0.607 nan 8.290 nan 0.000 0.552 10 T N -1.064 113.493 114.554 0.004 0.000 2.711 10 T HA 0.677 5.035 4.350 0.013 0.000 0.302 10 T C -0.780 173.923 174.700 0.005 0.000 1.373 10 T CA 0.564 62.667 62.100 0.005 0.000 1.000 10 T CB 1.468 70.339 68.868 0.005 0.000 1.483 10 T HN 2.158 nan 8.240 nan 0.000 0.499 11 N N -0.659 118.045 118.700 0.005 0.000 2.610 11 N HA 0.445 5.193 4.740 0.013 0.000 0.264 11 N C 0.144 175.658 175.510 0.006 0.000 1.348 11 N CA -0.659 52.394 53.050 0.005 0.000 0.819 11 N CB 1.211 39.701 38.487 0.005 0.000 1.521 11 N HN 0.304 nan 8.380 nan 0.000 0.497 12 V N 0.069 119.986 119.914 0.006 0.000 2.970 12 V HA 0.038 4.165 4.120 0.013 0.000 0.260 12 V C 1.985 178.084 176.094 0.008 0.000 1.100 12 V CA 2.001 64.304 62.300 0.006 0.000 1.122 12 V CB -1.135 30.691 31.823 0.005 0.000 0.721 12 V HN 0.845 nan 8.190 nan 0.000 0.483 13 A N 0.472 123.297 122.820 0.008 0.000 1.858 13 A HA -0.233 4.095 4.320 0.013 0.000 0.216 13 A C 2.260 179.851 177.584 0.012 0.000 1.190 13 A CA 2.006 54.049 52.037 0.010 0.000 0.617 13 A CB -0.627 18.379 19.000 0.009 0.000 0.827 13 A HN 0.507 nan 8.150 nan 0.000 0.443 14 R N 0.081 120.587 120.500 0.012 0.000 2.081 14 R HA -0.015 4.333 4.340 0.013 0.000 0.235 14 R C 1.892 178.201 176.300 0.015 0.000 1.131 14 R CA 1.674 57.782 56.100 0.013 0.000 0.960 14 R CB -0.934 29.373 30.300 0.011 0.000 0.856 14 R HN 0.526 nan 8.270 nan 0.000 0.436 15 L N -0.559 120.672 121.223 0.012 0.000 2.083 15 L HA -0.047 4.300 4.340 0.013 0.000 0.209 15 L C 2.144 179.023 176.870 0.014 0.000 1.083 15 L CA 1.400 56.247 54.840 0.012 0.000 0.752 15 L CB -0.421 41.643 42.059 0.008 0.000 0.899 15 L HN 0.286 nan 8.230 nan 0.000 0.433 16 A N -1.186 121.643 122.820 0.015 0.000 2.275 16 A HA -0.007 4.321 4.320 0.013 0.000 0.212 16 A C 0.957 178.556 177.584 0.026 0.000 1.201 16 A CA -0.196 51.851 52.037 0.018 0.000 0.843 16 A CB -0.282 18.727 19.000 0.015 0.000 0.873 16 A HN 0.322 nan 8.150 nan 0.000 0.492 17 E N 1.148 121.365 120.200 0.028 0.000 2.376 17 E HA 0.118 4.476 4.350 0.013 0.000 0.266 17 E C -0.641 175.990 176.600 0.051 0.000 1.009 17 E CA 0.092 56.512 56.400 0.034 0.000 0.902 17 E CB 0.295 30.012 29.700 0.029 0.000 0.972 17 E HN 0.305 nan 8.360 nan 0.000 0.439 18 Q N 1.676 121.512 119.800 0.060 0.000 2.353 18 Q HA 0.427 4.775 4.340 0.013 0.000 0.268 18 Q C -0.857 175.193 176.000 0.082 0.000 1.045 18 Q CA -0.724 55.136 55.803 0.094 0.000 0.811 18 Q CB 2.060 30.864 28.738 0.110 0.000 1.305 18 Q HN 0.626 nan 8.270 nan 0.000 0.447 19 A N 3.899 126.778 122.820 0.099 0.000 2.407 19 A HA 0.433 4.761 4.320 0.013 0.000 0.248 19 A C -1.858 175.745 177.584 0.031 0.000 1.082 19 A CA -0.955 51.112 52.037 0.049 0.000 0.785 19 A CB -0.269 18.753 19.000 0.037 0.000 1.020 19 A HN 0.420 nan 8.150 nan 0.000 0.489 20 P HA 0.242 nan 4.420 nan 0.000 0.252 20 P C -0.931 176.308 177.300 -0.101 0.000 1.727 20 P CA 0.195 63.275 63.100 -0.033 0.000 1.134 20 P CB -0.189 31.493 31.700 -0.031 0.000 1.876 21 I N 1.963 122.429 120.570 -0.175 0.000 2.441 21 I HA 0.200 4.377 4.170 0.013 0.000 0.295 21 I C 0.767 176.695 176.117 -0.315 0.000 0.994 21 I CA -1.021 60.033 61.300 -0.410 0.000 1.144 21 I CB 1.085 38.508 38.000 -0.963 0.000 1.314 21 I HN 0.390 nan 8.210 nan 0.000 0.445 22 H N 5.865 124.738 119.070 -0.328 0.000 3.118 22 H HA 0.136 4.698 4.556 0.010 0.000 0.266 22 H C -0.902 174.326 175.328 -0.167 0.000 1.465 22 H CA -0.552 55.393 56.048 -0.172 0.000 1.460 22 H CB 0.168 29.874 29.762 -0.093 0.000 1.661 22 H HN 0.475 nan 8.280 nan 0.000 0.516 23 W N 5.114 126.529 121.300 0.191 0.000 2.216 23 W HA 0.263 4.929 4.660 0.010 0.000 0.326 23 W C -0.140 176.420 176.519 0.069 0.000 1.319 23 W CA -0.471 56.925 57.345 0.085 0.000 1.213 23 W CB 0.770 30.271 29.460 0.069 0.000 1.171 23 W HN 0.264 nan 8.180 nan 0.000 0.557 24 V N 0.316 120.398 119.914 0.280 0.000 3.130 24 V HA 0.797 4.925 4.120 0.013 0.000 0.310 24 V C -0.211 175.964 176.094 0.134 0.000 1.158 24 V CA -1.146 61.240 62.300 0.144 0.000 1.029 24 V CB 1.423 33.245 31.823 -0.002 0.000 1.057 24 V HN 0.522 nan 8.190 nan 0.000 0.436 25 S N 0.814 116.566 115.700 0.086 0.000 2.681 25 S HA 0.616 5.094 4.470 0.013 0.000 0.299 25 S C 0.824 175.450 174.600 0.043 0.000 1.113 25 S CA -0.095 58.138 58.200 0.054 0.000 1.013 25 S CB 1.475 64.696 63.200 0.035 0.000 1.076 25 S HN 1.049 nan 8.310 nan 0.000 0.534 26 V N 1.481 121.408 119.914 0.022 0.000 2.332 26 V HA -0.190 3.937 4.120 0.013 0.000 0.248 26 V C 3.002 179.098 176.094 0.004 0.000 1.055 26 V CA 2.476 64.781 62.300 0.008 0.000 1.038 26 V CB -1.770 30.044 31.823 -0.016 0.000 0.651 26 V HN 1.020 nan 8.190 nan 0.000 0.450 27 A N -0.788 122.036 122.820 0.006 0.000 1.908 27 A HA -0.321 4.007 4.320 0.013 0.000 0.218 27 A C 2.190 179.783 177.584 0.015 0.000 1.181 27 A CA 2.177 54.218 52.037 0.006 0.000 0.627 27 A CB -0.489 18.516 19.000 0.010 0.000 0.818 27 A HN 0.649 nan 8.150 nan 0.000 0.445 28 Q N -0.640 119.178 119.800 0.029 0.000 2.079 28 Q HA -0.060 4.288 4.340 0.013 0.000 0.200 28 Q C 2.044 178.066 176.000 0.036 0.000 0.974 28 Q CA 1.420 57.247 55.803 0.039 0.000 0.840 28 Q CB -0.298 28.474 28.738 0.058 0.000 0.898 28 Q HN 0.749 nan 8.270 nan 0.000 0.430 29 I N 0.790 121.383 120.570 0.038 0.000 2.127 29 I HA -0.307 3.870 4.170 0.013 0.000 0.241 29 I C 2.513 178.644 176.117 0.023 0.000 1.075 29 I CA 1.388 62.716 61.300 0.047 0.000 1.334 29 I CB -0.330 37.725 38.000 0.093 0.000 1.040 29 I HN 0.304 nan 8.210 nan 0.000 0.405 30 E N 1.270 121.466 120.200 -0.007 0.000 2.085 30 E HA -0.309 4.049 4.350 0.013 0.000 0.194 30 E C 2.061 178.659 176.600 -0.004 0.000 0.994 30 E CA 1.598 57.978 56.400 -0.032 0.000 0.801 30 E CB -0.207 29.465 29.700 -0.046 0.000 0.743 30 E HN 0.442 nan 8.360 nan 0.000 0.453 31 N N 0.206 118.911 118.700 0.008 0.000 2.166 31 N HA -0.173 4.575 4.740 0.013 0.000 0.186 31 N C 1.937 177.459 175.510 0.021 0.000 1.019 31 N CA 1.679 54.738 53.050 0.015 0.000 0.856 31 N CB -0.122 38.377 38.487 0.021 0.000 0.993 31 N HN 0.208 nan 8.380 nan 0.000 0.426 32 S N 0.212 115.928 115.700 0.026 0.000 2.474 32 S HA -0.020 4.458 4.470 0.013 0.000 0.235 32 S C 1.766 176.383 174.600 0.028 0.000 0.997 32 S CA 0.462 58.680 58.200 0.030 0.000 0.949 32 S CB -0.277 62.943 63.200 0.034 0.000 0.766 32 S HN 0.369 nan 8.310 nan 0.000 0.517 33 L N 1.114 122.353 121.223 0.028 0.000 2.667 33 L HA 0.456 4.803 4.340 0.013 0.000 0.232 33 L C 1.038 177.924 176.870 0.026 0.000 1.138 33 L CA -0.251 54.609 54.840 0.033 0.000 0.921 33 L CB -0.355 41.731 42.059 0.046 0.000 1.180 33 L HN 0.285 nan 8.230 nan 0.000 0.487 34 A N 0.426 123.258 122.820 0.020 0.000 2.520 34 A HA 0.413 4.740 4.320 0.013 0.000 0.245 34 A C 1.485 179.080 177.584 0.019 0.000 1.072 34 A CA 0.777 52.824 52.037 0.017 0.000 0.761 34 A CB -0.165 18.844 19.000 0.015 0.000 1.004 34 A HN 0.599 nan 8.150 nan 0.000 0.499 35 G N 2.055 110.867 108.800 0.019 0.000 2.184 35 G HA2 -0.240 3.728 3.960 0.013 0.000 0.264 35 G HA3 -0.240 3.728 3.960 0.013 0.000 0.264 35 G C 0.446 175.359 174.900 0.023 0.000 0.975 35 G CA 0.457 45.569 45.100 0.020 0.000 0.642 35 G HN 0.862 nan 8.290 nan 0.000 0.536 36 R N 1.373 121.890 120.500 0.028 0.000 2.340 36 R HA 0.368 4.716 4.340 0.013 0.000 0.300 36 R C -1.831 174.491 176.300 0.037 0.000 1.069 36 R CA -1.166 54.953 56.100 0.031 0.000 0.984 36 R CB 0.770 31.092 30.300 0.037 0.000 1.003 36 R HN 0.273 nan 8.270 nan 0.000 0.459 37 P HA 0.170 nan 4.420 nan 0.000 0.273 37 P C -2.518 174.812 177.300 0.050 0.000 1.250 37 P CA -1.413 61.709 63.100 0.038 0.000 0.793 37 P CB -0.498 31.222 31.700 0.032 0.000 1.011 38 P HA 0.067 nan 4.420 nan 0.000 0.264 38 P C -0.141 177.200 177.300 0.068 0.000 1.183 38 P CA 0.885 64.025 63.100 0.067 0.000 0.763 38 P CB 0.033 31.769 31.700 0.059 0.000 0.807 39 M N 0.677 120.326 119.600 0.082 0.000 2.664 39 M HA 0.815 5.303 4.480 0.013 0.000 0.279 39 M C -1.444 174.912 176.300 0.093 0.000 1.275 39 M CA -1.372 53.972 55.300 0.074 0.000 0.829 39 M CB 2.150 34.784 32.600 0.056 0.000 1.727 39 M HN 0.172 nan 8.290 nan 0.000 0.459 40 A N 1.642 124.525 122.820 0.105 0.000 2.331 40 A HA 0.727 5.054 4.320 0.013 0.000 0.283 40 A C -0.214 177.419 177.584 0.083 0.000 1.142 40 A CA -0.473 51.677 52.037 0.188 0.000 0.812 40 A CB 0.424 19.568 19.000 0.240 0.000 1.074 40 A HN 1.294 nan 8.150 nan 0.000 0.497 41 V N -0.101 119.855 119.914 0.071 0.000 3.102 41 V HA 1.032 5.159 4.120 0.013 0.000 0.312 41 V C 0.057 176.140 176.094 -0.019 0.000 1.135 41 V CA -0.076 62.156 62.300 -0.113 0.000 1.022 41 V CB 1.623 33.179 31.823 -0.446 0.000 1.056 41 V HN 1.522 nan 8.190 nan 0.000 0.436 42 G N 0.633 109.353 108.800 -0.134 0.000 2.619 42 G HA2 0.788 4.756 3.960 0.013 0.000 0.296 42 G HA3 0.788 4.756 3.960 0.013 0.000 0.296 42 G C -1.972 172.673 174.900 -0.425 0.000 1.334 42 G CA -0.700 44.434 45.100 0.058 0.000 0.934 42 G HN 0.680 nan 8.290 nan 0.000 0.476 43 F N 0.002 119.818 119.950 -0.223 0.000 2.556 43 F HA 0.350 4.884 4.527 0.011 0.000 0.314 43 F C 0.105 175.792 175.800 -0.188 0.000 1.106 43 F CA -0.757 57.020 58.000 -0.372 0.000 0.911 43 F CB 2.540 41.406 39.000 -0.223 0.000 1.190 43 F HN 0.538 nan 8.300 nan 0.000 0.448 44 D N 1.845 122.111 120.400 -0.224 0.000 2.378 44 D HA 0.157 4.805 4.640 0.013 0.000 0.238 44 D C 0.788 177.235 176.300 0.245 0.000 1.180 44 D CA 0.399 54.480 54.000 0.135 0.000 0.895 44 D CB 0.860 41.709 40.800 0.080 0.000 1.192 44 D HN 0.477 nan 8.370 nan 0.000 0.438 45 I N 0.324 121.036 120.570 0.237 0.000 2.522 45 I HA -0.000 4.178 4.170 0.013 0.000 0.240 45 I C 0.387 176.621 176.117 0.195 0.000 1.078 45 I CA 0.213 61.639 61.300 0.208 0.000 1.422 45 I CB -0.140 37.947 38.000 0.145 0.000 1.188 45 I HN 0.344 nan 8.210 nan 0.000 0.442 46 D N 2.485 122.999 120.400 0.190 0.000 2.343 46 D HA 0.025 4.673 4.640 0.013 0.000 0.255 46 D C -0.177 176.221 176.300 0.164 0.000 1.187 46 D CA 0.531 54.631 54.000 0.166 0.000 0.875 46 D CB 1.051 41.913 40.800 0.103 0.000 1.136 46 D HN 0.208 nan 8.370 nan 0.000 0.469 47 D N 1.201 121.708 120.400 0.178 0.000 3.077 47 D HA -0.148 4.500 4.640 0.013 0.000 0.212 47 D C 0.922 177.339 176.300 0.194 0.000 1.125 47 D CA 1.236 55.363 54.000 0.212 0.000 0.970 47 D CB -0.851 40.069 40.800 0.201 0.000 1.110 47 D HN 0.397 nan 8.370 nan 0.000 0.419 48 T N -1.472 113.193 114.554 0.184 0.000 3.114 48 T HA 0.121 4.479 4.350 0.013 0.000 0.240 48 T C 1.900 176.694 174.700 0.156 0.000 0.983 48 T CA 1.154 63.352 62.100 0.163 0.000 1.151 48 T CB 0.617 69.579 68.868 0.156 0.000 0.974 48 T HN 0.158 nan 8.240 nan 0.000 0.442 49 V N -1.379 118.634 119.914 0.164 0.000 3.455 49 V HA 0.539 4.667 4.120 0.013 0.000 0.250 49 V C 0.167 176.442 176.094 0.301 0.000 1.230 49 V CA -0.043 62.338 62.300 0.135 0.000 1.105 49 V CB -0.086 31.678 31.823 -0.099 0.000 0.850 49 V HN 0.205 nan 8.190 nan 0.000 0.461 50 L N 0.897 122.280 121.223 0.265 0.000 2.362 50 L HA 0.525 4.873 4.340 0.013 0.000 0.275 50 L C -0.916 176.133 176.870 0.298 0.000 0.998 50 L CA -0.723 54.285 54.840 0.280 0.000 0.820 50 L CB 2.233 44.430 42.059 0.230 0.000 1.270 50 L HN 0.219 nan 8.230 nan 0.000 0.415 51 F N 2.665 122.722 119.950 0.178 0.000 2.509 51 F HA 0.095 4.631 4.527 0.014 0.000 0.350 51 F C 1.237 177.167 175.800 0.215 0.000 1.220 51 F CA -0.292 57.814 58.000 0.177 0.000 1.151 51 F CB 0.577 39.665 39.000 0.147 0.000 1.379 51 F HN 0.524 nan 8.300 nan 0.000 0.610 52 S N 0.643 116.333 115.700 -0.016 0.000 2.556 52 S HA -0.013 4.465 4.470 0.013 0.000 0.216 52 S C 1.893 176.593 174.600 0.167 0.000 0.970 52 S CA 0.276 58.578 58.200 0.170 0.000 0.912 52 S CB -0.073 63.367 63.200 0.400 0.000 0.790 52 S HN 0.523 nan 8.310 nan 0.000 0.504 53 S N 3.599 119.102 115.700 -0.328 0.000 2.407 53 S HA -0.049 4.429 4.470 0.013 0.000 0.235 53 S C -0.772 173.887 174.600 0.099 0.000 1.036 53 S CA 1.712 59.805 58.200 -0.179 0.000 1.013 53 S CB -1.266 61.575 63.200 -0.598 0.000 0.820 53 S HN 0.509 nan 8.310 nan 0.000 0.476 54 P HA -0.082 nan 4.420 nan 0.000 0.214 54 P C 1.730 179.094 177.300 0.107 0.000 1.163 54 P CA 1.425 64.612 63.100 0.145 0.000 0.889 54 P CB -0.453 31.350 31.700 0.173 0.000 0.790 55 G N -1.623 107.267 108.800 0.150 0.000 2.422 55 G HA2 -0.242 3.726 3.960 0.013 0.000 0.218 55 G HA3 -0.242 3.726 3.960 0.013 0.000 0.218 55 G C 1.242 176.315 174.900 0.288 0.000 1.146 55 G CA 0.436 45.639 45.100 0.172 0.000 0.769 55 G HN 0.179 nan 8.290 nan 0.000 0.547 56 F N -0.589 119.552 119.950 0.318 0.000 2.186 56 F HA 0.069 4.605 4.527 0.015 0.000 0.299 56 F C 2.440 178.225 175.800 -0.024 0.000 1.090 56 F CA 0.901 59.059 58.000 0.262 0.000 1.307 56 F CB -0.257 38.894 39.000 0.251 0.000 1.019 56 F HN 0.245 nan 8.300 nan 0.000 0.489 57 W N 2.021 123.349 121.300 0.047 0.000 2.333 57 W HA -0.248 4.421 4.660 0.016 0.000 0.316 57 W C 2.496 178.881 176.519 -0.224 0.000 1.215 57 W CA 1.924 59.206 57.345 -0.105 0.000 1.278 57 W CB -0.706 28.715 29.460 -0.066 0.000 1.154 57 W HN 0.018 nan 8.180 nan 0.000 0.486 58 R N 0.547 120.877 120.500 -0.284 0.000 2.091 58 R HA -0.126 4.222 4.340 0.013 0.000 0.238 58 R C 2.583 178.621 176.300 -0.437 0.000 1.136 58 R CA 2.328 58.116 56.100 -0.520 0.000 0.959 58 R CB -1.095 28.768 30.300 -0.729 0.000 0.856 58 R HN 0.239 nan 8.270 nan 0.000 0.437 59 G N 0.843 109.568 108.800 -0.125 0.000 2.421 59 G HA2 -0.318 3.650 3.960 0.013 0.000 0.216 59 G HA3 -0.318 3.650 3.960 0.013 0.000 0.216 59 G C 1.377 175.861 174.900 -0.694 0.000 1.171 59 G CA 0.922 46.021 45.100 -0.001 0.000 0.775 59 G HN 0.348 nan 8.290 nan 0.000 0.543 60 K N 0.446 120.078 120.400 -1.279 0.000 2.057 60 K HA -0.046 4.281 4.320 0.013 0.000 0.206 60 K C 2.484 178.631 176.600 -0.755 0.000 1.050 60 K CA 1.227 56.710 56.287 -1.340 0.000 0.935 60 K CB -0.184 31.612 32.500 -1.174 0.000 0.715 60 K HN 0.183 nan 8.250 nan 0.000 0.439 61 K N -0.318 119.590 120.400 -0.821 0.000 2.063 61 K HA -0.104 4.224 4.320 0.013 0.000 0.208 61 K C 2.035 178.328 176.600 -0.512 0.000 1.048 61 K CA 1.987 57.859 56.287 -0.692 0.000 0.928 61 K CB -0.049 31.958 32.500 -0.821 0.000 0.713 61 K HN 0.235 nan 8.250 nan 0.000 0.442 62 T N 0.065 114.267 114.554 -0.586 0.000 2.851 62 T HA -0.026 4.332 4.350 0.013 0.000 0.262 62 T C 1.370 175.692 174.700 -0.630 0.000 1.043 62 T CA 1.097 62.783 62.100 -0.689 0.000 1.140 62 T CB -0.072 68.197 68.868 -0.998 0.000 0.872 62 T HN 0.074 nan 8.240 nan 0.000 0.446 63 F N 1.258 121.123 119.950 -0.142 0.000 2.653 63 F HA 0.322 4.857 4.527 0.012 0.000 0.288 63 F C 1.278 177.036 175.800 -0.070 0.000 1.121 63 F CA -0.426 57.531 58.000 -0.072 0.000 1.384 63 F CB 0.364 39.358 39.000 -0.011 0.000 1.115 63 F HN 0.066 nan 8.300 nan 0.000 0.599 64 S N -0.479 115.226 115.700 0.010 0.000 2.708 64 S HA 0.278 4.755 4.470 0.013 0.000 0.141 64 S C -2.367 172.179 174.600 -0.090 0.000 1.349 64 S CA -0.873 57.332 58.200 0.009 0.000 1.206 64 S CB 0.573 63.844 63.200 0.118 0.000 1.603 64 S HN -0.149 nan 8.310 nan 0.000 0.415 65 P HA -0.040 nan 4.420 nan 0.000 0.221 65 P C 0.503 177.745 177.300 -0.098 0.000 1.145 65 P CA 1.341 64.337 63.100 -0.174 0.000 0.795 65 P CB 0.077 31.676 31.700 -0.167 0.000 0.775 66 E N -0.757 119.416 120.200 -0.045 0.000 2.538 66 E HA 0.118 4.476 4.350 0.013 0.000 0.207 66 E C 0.629 177.238 176.600 0.016 0.000 1.002 66 E CA -0.147 56.245 56.400 -0.013 0.000 0.952 66 E CB 0.453 30.149 29.700 -0.007 0.000 1.031 66 E HN 0.274 nan 8.360 nan 0.000 0.476 67 S N -1.394 114.325 115.700 0.031 0.000 2.757 67 S HA 0.339 4.816 4.470 0.013 0.000 0.285 67 S C -0.138 174.538 174.600 0.127 0.000 1.196 67 S CA -0.824 57.416 58.200 0.066 0.000 0.856 67 S CB 0.915 64.150 63.200 0.059 0.000 1.212 67 S HN -0.159 nan 8.310 nan 0.000 0.516 68 E N 0.440 120.716 120.200 0.127 0.000 2.444 68 E HA 0.168 4.526 4.350 0.013 0.000 0.191 68 E C 0.013 176.639 176.600 0.043 0.000 1.041 68 E CA 0.078 56.561 56.400 0.138 0.000 0.883 68 E CB -0.201 29.540 29.700 0.069 0.000 1.024 68 E HN 0.539 nan 8.360 nan 0.000 0.470 69 D N 0.461 120.915 120.400 0.090 0.000 2.221 69 D HA -0.190 4.458 4.640 0.013 0.000 0.204 69 D C 1.807 178.123 176.300 0.026 0.000 0.982 69 D CA 0.790 54.821 54.000 0.052 0.000 0.857 69 D CB -0.347 40.493 40.800 0.066 0.000 0.934 69 D HN 0.504 nan 8.370 nan 0.000 0.475 70 Y N 0.126 120.370 120.300 -0.093 0.000 2.241 70 Y HA -0.122 4.435 4.550 0.012 0.000 0.286 70 Y C 1.821 177.553 175.900 -0.279 0.000 1.166 70 Y CA 0.792 58.761 58.100 -0.218 0.000 1.203 70 Y CB -0.839 37.396 38.460 -0.374 0.000 0.977 70 Y HN -0.068 nan 8.280 nan 0.000 0.529 71 L N 0.483 121.209 121.223 -0.829 0.000 2.551 71 L HA -0.020 4.328 4.340 0.013 0.000 0.228 71 L C 1.614 178.642 176.870 0.263 0.000 1.153 71 L CA 1.101 55.718 54.840 -0.372 0.000 0.851 71 L CB -0.318 41.548 42.059 -0.321 0.000 0.959 71 L HN 0.212 nan 8.230 nan 0.000 0.451 72 K N -0.495 119.977 120.400 0.119 0.000 2.414 72 K HA 0.110 4.438 4.320 0.013 0.000 0.204 72 K C 0.207 176.906 176.600 0.165 0.000 1.026 72 K CA -0.194 56.203 56.287 0.183 0.000 1.108 72 K CB 0.315 32.867 32.500 0.088 0.000 0.855 72 K HN 0.015 nan 8.250 nan 0.000 0.517 73 N N 1.451 120.235 118.700 0.141 0.000 2.469 73 N HA 0.154 4.902 4.740 0.013 0.000 0.253 73 N C -2.304 173.247 175.510 0.070 0.000 0.970 73 N CA -2.277 50.797 53.050 0.039 0.000 0.940 73 N CB 1.656 40.099 38.487 -0.074 0.000 1.128 73 N HN -0.202 nan 8.380 nan 0.000 0.503 74 P HA -0.139 nan 4.420 nan 0.000 0.217 74 P C 1.330 178.577 177.300 -0.089 0.000 1.148 74 P CA 0.755 63.891 63.100 0.060 0.000 0.828 74 P CB 0.508 32.208 31.700 -0.000 0.000 0.783 75 V N -0.984 118.795 119.914 -0.226 0.000 2.407 75 V HA -0.235 3.892 4.120 0.013 0.000 0.248 75 V C 2.128 177.849 176.094 -0.622 0.000 1.055 75 V CA 1.640 63.711 62.300 -0.383 0.000 1.049 75 V CB -1.280 30.297 31.823 -0.410 0.000 0.662 75 V HN 0.053 nan 8.190 nan 0.000 0.455 76 F N 0.145 119.531 119.950 -0.941 0.000 2.075 76 F HA -0.166 4.369 4.527 0.012 0.000 0.297 76 F C 2.030 177.464 175.800 -0.609 0.000 1.113 76 F CA 1.404 58.871 58.000 -0.888 0.000 1.218 76 F CB -0.651 37.916 39.000 -0.723 0.000 0.984 76 F HN 0.167 nan 8.300 nan 0.000 0.472 77 W N 1.094 122.021 121.300 -0.622 0.000 2.363 77 W HA -0.136 4.532 4.660 0.012 0.000 0.296 77 W C 2.449 178.623 176.519 -0.575 0.000 1.212 77 W CA 0.999 57.939 57.345 -0.676 0.000 1.260 77 W CB -0.399 28.880 29.460 -0.303 0.000 1.131 77 W HN -0.021 nan 8.180 nan 0.000 0.530 78 E N 0.689 120.739 120.200 -0.249 0.000 2.085 78 E HA -0.199 4.159 4.350 0.013 0.000 0.194 78 E C 1.960 178.319 176.600 -0.403 0.000 0.994 78 E CA 1.241 57.484 56.400 -0.262 0.000 0.801 78 E CB -0.413 29.162 29.700 -0.209 0.000 0.743 78 E HN 0.190 nan 8.360 nan 0.000 0.453 79 K N 0.424 120.438 120.400 -0.643 0.000 2.026 79 K HA -0.090 4.238 4.320 0.013 0.000 0.208 79 K C 2.086 178.065 176.600 -1.035 0.000 1.048 79 K CA 0.874 56.544 56.287 -1.027 0.000 0.929 79 K CB -0.556 30.933 32.500 -1.685 0.000 0.713 79 K HN 0.112 nan 8.250 nan 0.000 0.439 80 M N 1.611 120.620 119.600 -0.985 0.000 2.175 80 M HA -0.080 4.407 4.480 0.013 0.000 0.264 80 M C 0.699 176.875 176.300 -0.208 0.000 1.063 80 M CA 1.592 56.525 55.300 -0.612 0.000 1.119 80 M CB -0.186 31.722 32.600 -1.154 0.000 1.377 80 M HN 0.017 nan 8.290 nan 0.000 0.415 81 N N -0.197 118.403 118.700 -0.167 0.000 2.280 81 N HA 0.113 4.861 4.740 0.013 0.000 0.192 81 N C -0.068 175.420 175.510 -0.036 0.000 1.109 81 N CA 0.301 53.346 53.050 -0.008 0.000 0.855 81 N CB 0.010 38.517 38.487 0.033 0.000 0.974 81 N HN 0.432 nan 8.380 nan 0.000 0.482 82 N N -0.607 118.030 118.700 -0.106 0.000 2.365 82 N HA 0.235 4.983 4.740 0.013 0.000 0.257 82 N C 0.575 176.068 175.510 -0.028 0.000 1.287 82 N CA 0.190 53.197 53.050 -0.072 0.000 0.882 82 N CB 1.784 40.207 38.487 -0.106 0.000 1.250 82 N HN 0.259 nan 8.380 nan 0.000 0.507 83 G N -0.514 108.306 108.800 0.034 0.000 3.468 83 G HA2 -0.134 3.833 3.960 0.013 0.000 0.219 83 G HA3 -0.134 3.833 3.960 0.013 0.000 0.219 83 G C 0.419 175.544 174.900 0.375 0.000 0.968 83 G CA -0.438 44.755 45.100 0.155 0.000 0.851 83 G HN 0.169 nan 8.290 nan 0.000 0.524 84 W N 2.495 123.856 121.300 0.102 0.000 2.525 84 W HA 0.219 4.887 4.660 0.013 0.000 0.259 84 W C 1.380 178.036 176.519 0.229 0.000 1.253 84 W CA 0.764 58.221 57.345 0.185 0.000 1.262 84 W CB -0.197 29.292 29.460 0.049 0.000 1.122 84 W HN 0.213 nan 8.180 nan 0.000 0.607 85 D N 0.162 120.766 120.400 0.339 0.000 2.378 85 D HA -0.116 4.531 4.640 0.013 0.000 0.222 85 D C 1.574 177.967 176.300 0.155 0.000 0.980 85 D CA 0.747 54.888 54.000 0.235 0.000 0.907 85 D CB 0.002 40.894 40.800 0.154 0.000 0.899 85 D HN 0.203 nan 8.370 nan 0.000 0.527 86 E N -0.139 120.142 120.200 0.135 0.000 2.265 86 E HA -0.125 4.233 4.350 0.013 0.000 0.196 86 E C 1.309 177.758 176.600 -0.251 0.000 0.996 86 E CA 0.517 56.860 56.400 -0.095 0.000 0.832 86 E CB -0.207 29.367 29.700 -0.210 0.000 0.756 86 E HN 0.463 nan 8.360 nan 0.000 0.491 87 F N 0.360 120.354 119.950 0.072 0.000 2.727 87 F HA 0.129 4.663 4.527 0.012 0.000 0.302 87 F C 0.949 176.811 175.800 0.102 0.000 1.097 87 F CA -0.157 57.879 58.000 0.059 0.000 1.330 87 F CB 0.398 39.405 39.000 0.011 0.000 1.084 87 F HN -0.315 nan 8.300 nan 0.000 0.578 88 S N 1.272 117.118 115.700 0.244 0.000 2.565 88 S HA 0.395 4.873 4.470 0.013 0.000 0.276 88 S C -0.016 174.698 174.600 0.190 0.000 1.326 88 S CA -0.327 58.014 58.200 0.236 0.000 1.045 88 S CB 0.756 64.084 63.200 0.214 0.000 0.918 88 S HN 0.024 nan 8.310 nan 0.000 0.505 89 I N 4.442 125.178 120.570 0.276 0.000 2.312 89 I HA 0.283 4.461 4.170 0.013 0.000 0.290 89 I C -2.347 173.881 176.117 0.185 0.000 1.008 89 I CA -2.402 59.018 61.300 0.200 0.000 1.226 89 I CB 1.059 39.186 38.000 0.211 0.000 1.371 89 I HN 0.304 nan 8.210 nan 0.000 0.468 90 P HA 0.055 nan 4.420 nan 0.000 0.266 90 P C -0.916 176.497 177.300 0.189 0.000 1.195 90 P CA -0.135 63.013 63.100 0.080 0.000 0.768 90 P CB 0.443 31.961 31.700 -0.303 0.000 0.838 91 K N 2.631 123.210 120.400 0.300 0.000 2.234 91 K HA 0.124 4.452 4.320 0.013 0.000 0.282 91 K C 1.132 177.856 176.600 0.205 0.000 1.039 91 K CA -0.278 56.142 56.287 0.222 0.000 0.928 91 K CB 0.884 33.496 32.500 0.187 0.000 1.039 91 K HN 0.442 nan 8.250 nan 0.000 0.470 92 E N 1.158 121.449 120.200 0.151 0.000 2.118 92 E HA -0.202 4.155 4.350 0.013 0.000 0.195 92 E C 1.742 178.369 176.600 0.046 0.000 0.992 92 E CA 0.990 57.462 56.400 0.120 0.000 0.804 92 E CB 0.052 29.837 29.700 0.143 0.000 0.741 92 E HN 0.426 nan 8.360 nan 0.000 0.458 93 V N 1.152 121.049 119.914 -0.030 0.000 2.392 93 V HA -0.274 3.854 4.120 0.013 0.000 0.249 93 V C 2.134 178.199 176.094 -0.048 0.000 1.059 93 V CA 2.156 64.419 62.300 -0.062 0.000 1.051 93 V CB -0.319 31.452 31.823 -0.087 0.000 0.658 93 V HN 0.323 nan 8.190 nan 0.000 0.455 94 A N -0.064 122.737 122.820 -0.032 0.000 1.930 94 A HA -0.168 4.160 4.320 0.013 0.000 0.217 94 A C 2.262 179.726 177.584 -0.199 0.000 1.175 94 A CA 1.615 53.533 52.037 -0.198 0.000 0.627 94 A CB -0.565 18.235 19.000 -0.333 0.000 0.815 94 A HN 0.597 nan 8.150 nan 0.000 0.443 95 R N -0.459 120.112 120.500 0.118 0.000 2.091 95 R HA -0.208 4.140 4.340 0.013 0.000 0.238 95 R C 2.448 178.796 176.300 0.079 0.000 1.136 95 R CA 1.985 58.217 56.100 0.219 0.000 0.959 95 R CB -0.382 30.071 30.300 0.255 0.000 0.856 95 R HN 0.696 nan 8.270 nan 0.000 0.437 96 Q N 0.382 120.203 119.800 0.035 0.000 2.046 96 Q HA -0.076 4.272 4.340 0.013 0.000 0.200 96 Q C 2.273 178.264 176.000 -0.015 0.000 0.975 96 Q CA 1.142 56.952 55.803 0.011 0.000 0.836 96 Q CB -0.081 28.655 28.738 -0.003 0.000 0.896 96 Q HN 0.309 nan 8.270 nan 0.000 0.428 97 L N 0.212 121.408 121.223 -0.044 0.000 2.017 97 L HA -0.205 4.143 4.340 0.013 0.000 0.208 97 L C 2.300 179.235 176.870 0.108 0.000 1.073 97 L CA 1.104 55.938 54.840 -0.009 0.000 0.745 97 L CB -0.377 41.638 42.059 -0.073 0.000 0.894 97 L HN 0.258 nan 8.230 nan 0.000 0.432 98 I N -0.348 120.202 120.570 -0.033 0.000 2.252 98 I HA -0.278 3.899 4.170 0.013 0.000 0.245 98 I C 2.063 178.214 176.117 0.057 0.000 1.102 98 I CA 1.084 62.358 61.300 -0.043 0.000 1.385 98 I CB -0.394 37.407 38.000 -0.332 0.000 1.064 98 I HN 0.242 nan 8.210 nan 0.000 0.414 99 D N 0.540 120.970 120.400 0.050 0.000 2.123 99 D HA -0.226 4.421 4.640 0.013 0.000 0.196 99 D C 2.086 178.409 176.300 0.037 0.000 0.992 99 D CA 1.213 55.251 54.000 0.063 0.000 0.833 99 D CB -0.259 40.579 40.800 0.064 0.000 0.954 99 D HN 0.209 nan 8.370 nan 0.000 0.455 100 M N 0.096 119.694 119.600 -0.004 0.000 2.132 100 M HA -0.164 4.323 4.480 0.013 0.000 0.263 100 M C 1.794 178.038 176.300 -0.094 0.000 1.065 100 M CA 1.633 56.886 55.300 -0.077 0.000 1.122 100 M CB -0.421 32.085 32.600 -0.157 0.000 1.365 100 M HN 0.115 nan 8.290 nan 0.000 0.411 101 H N -0.584 118.526 119.070 0.068 0.000 2.363 101 H HA -0.025 4.538 4.556 0.012 0.000 0.301 101 H C 2.334 177.698 175.328 0.060 0.000 1.074 101 H CA 1.637 57.735 56.048 0.083 0.000 1.354 101 H CB -0.476 29.368 29.762 0.138 0.000 1.397 101 H HN 0.249 nan 8.280 nan 0.000 0.516 102 V N 1.041 121.050 119.914 0.158 0.000 2.287 102 V HA -0.279 3.849 4.120 0.013 0.000 0.248 102 V C 2.699 178.836 176.094 0.072 0.000 1.053 102 V CA 2.036 64.394 62.300 0.098 0.000 1.027 102 V CB -0.491 31.381 31.823 0.083 0.000 0.646 102 V HN 0.272 nan 8.190 nan 0.000 0.447 103 R N -0.072 120.460 120.500 0.054 0.000 2.105 103 R HA -0.166 4.182 4.340 0.013 0.000 0.239 103 R C 2.432 178.754 176.300 0.037 0.000 1.135 103 R CA 1.610 57.731 56.100 0.035 0.000 0.967 103 R CB -0.208 30.103 30.300 0.018 0.000 0.861 103 R HN 0.429 nan 8.270 nan 0.000 0.442 104 R N -1.085 119.443 120.500 0.045 0.000 2.285 104 R HA 0.006 4.353 4.340 0.013 0.000 0.213 104 R C 1.027 177.367 176.300 0.066 0.000 1.068 104 R CA 0.755 56.888 56.100 0.056 0.000 1.004 104 R CB 0.120 30.465 30.300 0.076 0.000 0.873 104 R HN 0.544 nan 8.270 nan 0.000 0.467 105 G N 1.461 110.302 108.800 0.070 0.000 2.136 105 G HA2 -0.222 3.746 3.960 0.013 0.000 0.242 105 G HA3 -0.222 3.746 3.960 0.013 0.000 0.242 105 G C -0.499 174.445 174.900 0.074 0.000 0.989 105 G CA 0.090 45.228 45.100 0.062 0.000 0.682 105 G HN 0.267 nan 8.290 nan 0.000 0.522 106 D N 0.531 120.995 120.400 0.106 0.000 2.362 106 D HA 0.548 5.196 4.640 0.013 0.000 0.242 106 D C 0.862 177.200 176.300 0.063 0.000 1.132 106 D CA 0.792 54.858 54.000 0.111 0.000 0.907 106 D CB 1.164 42.074 40.800 0.183 0.000 1.195 106 D HN 0.663 nan 8.370 nan 0.000 0.429 107 A N 1.928 124.778 122.820 0.050 0.000 2.363 107 A HA 0.392 4.720 4.320 0.013 0.000 0.270 107 A C -0.186 177.335 177.584 -0.104 0.000 1.121 107 A CA -0.485 51.522 52.037 -0.049 0.000 0.800 107 A CB 0.246 19.258 19.000 0.020 0.000 1.052 107 A HN 0.383 nan 8.150 nan 0.000 0.493 108 I N 2.599 123.013 120.570 -0.259 0.000 2.339 108 I HA 0.406 4.583 4.170 0.013 0.000 0.290 108 I C -0.846 174.964 176.117 -0.512 0.000 0.994 108 I CA -0.248 60.904 61.300 -0.247 0.000 1.191 108 I CB 0.359 38.236 38.000 -0.205 0.000 1.343 108 I HN 0.467 nan 8.210 nan 0.000 0.458 109 F N 5.753 125.576 119.950 -0.212 0.000 2.546 109 F HA 0.579 5.113 4.527 0.012 0.000 0.320 109 F C -0.365 175.228 175.800 -0.345 0.000 1.076 109 F CA -0.617 57.284 58.000 -0.165 0.000 0.928 109 F CB 1.875 40.852 39.000 -0.038 0.000 1.189 109 F HN 0.131 nan 8.300 nan 0.000 0.465 110 F N 1.845 121.958 119.950 0.271 0.000 2.493 110 F HA 0.668 5.202 4.527 0.012 0.000 0.329 110 F C -0.704 175.159 175.800 0.104 0.000 1.126 110 F CA -1.121 56.991 58.000 0.187 0.000 0.937 110 F CB 1.850 40.880 39.000 0.049 0.000 1.146 110 F HN -0.013 nan 8.300 nan 0.000 0.442 111 V N 2.323 122.435 119.914 0.329 0.000 2.443 111 V HA 0.549 4.677 4.120 0.013 0.000 0.293 111 V C -0.292 175.894 176.094 0.152 0.000 1.021 111 V CA -0.531 61.857 62.300 0.146 0.000 0.848 111 V CB 1.690 33.591 31.823 0.130 0.000 0.998 111 V HN 0.803 nan 8.190 nan 0.000 0.424 112 T N 2.733 117.249 114.554 -0.064 0.000 2.887 112 T HA 0.592 4.949 4.350 0.013 0.000 0.288 112 T C 1.000 175.681 174.700 -0.031 0.000 1.021 112 T CA 0.339 62.412 62.100 -0.045 0.000 1.000 112 T CB 1.782 70.534 68.868 -0.194 0.000 1.034 112 T HN 0.816 nan 8.240 nan 0.000 0.467 113 G N 2.622 111.456 108.800 0.056 0.000 3.141 113 G HA2 0.128 4.095 3.960 0.013 0.000 0.218 113 G HA3 0.128 4.095 3.960 0.013 0.000 0.218 113 G C 0.611 175.515 174.900 0.007 0.000 1.170 113 G CA -0.277 44.855 45.100 0.054 0.000 0.769 113 G HN 0.654 nan 8.290 nan 0.000 0.546 114 R N 0.965 121.473 120.500 0.013 0.000 2.640 114 R HA 0.133 4.481 4.340 0.013 0.000 0.270 114 R C 0.154 176.166 176.300 -0.479 0.000 1.024 114 R CA 0.039 56.016 56.100 -0.204 0.000 1.085 114 R CB 0.407 30.787 30.300 0.132 0.000 0.963 114 R HN 0.107 nan 8.270 nan 0.000 0.426 115 S N 4.094 118.936 115.700 -1.430 0.000 2.562 115 S HA 0.112 4.590 4.470 0.013 0.000 0.281 115 S C -1.838 172.378 174.600 -0.641 0.000 1.333 115 S CA -0.910 56.690 58.200 -1.000 0.000 1.052 115 S CB 0.631 62.988 63.200 -1.405 0.000 0.884 115 S HN 0.455 nan 8.310 nan 0.000 0.506 116 P HA 0.261 nan 4.420 nan 0.000 0.274 116 P C -0.490 176.518 177.300 -0.487 0.000 1.231 116 P CA -0.361 62.336 63.100 -0.672 0.000 0.790 116 P CB 0.718 32.139 31.700 -0.465 0.000 0.951 117 T N -2.130 112.114 114.554 -0.516 0.000 2.864 117 T HA 0.373 4.731 4.350 0.013 0.000 0.289 117 T C 1.152 175.699 174.700 -0.256 0.000 1.082 117 T CA -0.902 61.018 62.100 -0.300 0.000 1.009 117 T CB 1.474 70.202 68.868 -0.233 0.000 1.234 117 T HN 0.195 nan 8.240 nan 0.000 0.526 118 K N 0.595 120.893 120.400 -0.171 0.000 2.032 118 K HA 0.010 4.338 4.320 0.013 0.000 0.209 118 K C 1.096 177.621 176.600 -0.125 0.000 1.048 118 K CA 1.705 57.914 56.287 -0.130 0.000 0.927 118 K CB -0.391 32.052 32.500 -0.096 0.000 0.712 118 K HN 0.861 nan 8.250 nan 0.000 0.441 119 T N -0.309 114.170 114.554 -0.125 0.000 2.907 119 T HA 0.480 4.838 4.350 0.013 0.000 0.290 119 T C -1.217 173.416 174.700 -0.112 0.000 1.066 119 T CA -1.157 60.884 62.100 -0.098 0.000 1.012 119 T CB 2.300 71.128 68.868 -0.067 0.000 1.184 119 T HN 0.154 nan 8.240 nan 0.000 0.522 120 E N -1.034 119.129 120.200 -0.062 0.000 2.352 120 E HA 0.525 4.883 4.350 0.013 0.000 0.280 120 E C -0.100 176.512 176.600 0.020 0.000 0.930 120 E CA -0.963 55.429 56.400 -0.013 0.000 0.765 120 E CB 1.324 31.055 29.700 0.052 0.000 1.219 120 E HN 0.689 nan 8.360 nan 0.000 0.434 121 T N -1.287 113.282 114.554 0.025 0.000 3.129 121 T HA 0.170 4.528 4.350 0.013 0.000 0.267 121 T C 1.075 175.790 174.700 0.024 0.000 1.018 121 T CA 0.188 62.300 62.100 0.020 0.000 0.903 121 T CB -0.105 68.768 68.868 0.009 0.000 1.067 121 T HN 0.228 nan 8.240 nan 0.000 0.549 122 V N 1.746 121.691 119.914 0.052 0.000 2.358 122 V HA -0.152 3.975 4.120 0.013 0.000 0.246 122 V C 2.889 178.955 176.094 -0.047 0.000 1.047 122 V CA 2.078 64.394 62.300 0.027 0.000 1.035 122 V CB -0.969 30.901 31.823 0.078 0.000 0.658 122 V HN 0.531 nan 8.190 nan 0.000 0.452 123 S N -0.258 115.432 115.700 -0.017 0.000 2.365 123 S HA -0.313 4.165 4.470 0.013 0.000 0.225 123 S C 2.020 176.591 174.600 -0.050 0.000 1.039 123 S CA 2.187 60.360 58.200 -0.046 0.000 1.033 123 S CB -0.358 62.855 63.200 0.021 0.000 0.887 123 S HN 0.625 nan 8.310 nan 0.000 0.447 124 K N 0.667 121.054 120.400 -0.022 0.000 2.026 124 K HA -0.120 4.207 4.320 0.013 0.000 0.208 124 K C 2.140 178.711 176.600 -0.048 0.000 1.048 124 K CA 1.689 57.962 56.287 -0.024 0.000 0.929 124 K CB -0.424 32.070 32.500 -0.011 0.000 0.713 124 K HN 0.268 nan 8.250 nan 0.000 0.439 125 T N 1.922 116.443 114.554 -0.055 0.000 2.665 125 T HA -0.173 4.185 4.350 0.013 0.000 0.268 125 T C 1.776 176.405 174.700 -0.118 0.000 1.035 125 T CA 1.689 63.742 62.100 -0.078 0.000 1.151 125 T CB -0.201 68.637 68.868 -0.050 0.000 0.862 125 T HN 0.166 nan 8.240 nan 0.000 0.438 126 L N 0.594 121.737 121.223 -0.132 0.000 2.027 126 L HA -0.071 4.277 4.340 0.013 0.000 0.206 126 L C 3.083 179.959 176.870 0.009 0.000 1.074 126 L CA 1.267 56.040 54.840 -0.111 0.000 0.745 126 L CB -0.725 41.008 42.059 -0.543 0.000 0.898 126 L HN 0.240 nan 8.230 nan 0.000 0.433 127 A N -0.092 122.715 122.820 -0.021 0.000 1.908 127 A HA -0.237 4.090 4.320 0.013 0.000 0.218 127 A C 1.927 179.499 177.584 -0.019 0.000 1.181 127 A CA 2.112 54.166 52.037 0.027 0.000 0.627 127 A CB -0.524 18.492 19.000 0.027 0.000 0.818 127 A HN 0.363 nan 8.150 nan 0.000 0.445 128 D N -0.010 120.350 120.400 -0.068 0.000 2.097 128 D HA -0.102 4.546 4.640 0.013 0.000 0.197 128 D C 1.661 177.806 176.300 -0.258 0.000 0.984 128 D CA 1.256 55.199 54.000 -0.095 0.000 0.826 128 D CB -0.416 40.337 40.800 -0.078 0.000 0.973 128 D HN 0.357 nan 8.370 nan 0.000 0.460 129 N N -0.085 118.394 118.700 -0.368 0.000 2.188 129 N HA -0.086 4.662 4.740 0.013 0.000 0.184 129 N C 1.168 176.059 175.510 -1.032 0.000 1.018 129 N CA 0.567 53.221 53.050 -0.661 0.000 0.858 129 N CB -0.293 37.720 38.487 -0.791 0.000 0.989 129 N HN 0.186 nan 8.380 nan 0.000 0.426 130 F N -0.213 119.464 119.950 -0.455 0.000 2.693 130 F HA 0.183 4.717 4.527 0.011 0.000 0.303 130 F C 0.041 175.658 175.800 -0.305 0.000 1.097 130 F CA -0.382 57.387 58.000 -0.384 0.000 1.330 130 F CB -0.843 38.057 39.000 -0.166 0.000 1.067 130 F HN 0.071 nan 8.300 nan 0.000 0.565 131 H N -0.801 118.326 119.070 0.094 0.000 2.692 131 H HA -0.179 4.384 4.556 0.012 0.000 0.316 131 H C -0.159 175.219 175.328 0.084 0.000 1.176 131 H CA 0.092 56.177 56.048 0.063 0.000 1.142 131 H CB -2.340 27.448 29.762 0.043 0.000 1.475 131 H HN 0.223 nan 8.280 nan 0.000 0.423 132 I N 1.521 122.175 120.570 0.139 0.000 2.337 132 I HA 0.201 4.379 4.170 0.013 0.000 0.291 132 I C -1.667 174.501 176.117 0.085 0.000 1.046 132 I CA -1.920 59.450 61.300 0.117 0.000 1.324 132 I CB 0.616 38.691 38.000 0.126 0.000 1.409 132 I HN -0.030 nan 8.210 nan 0.000 0.494 133 P HA 0.014 nan 4.420 nan 0.000 0.267 133 P C 0.602 177.923 177.300 0.034 0.000 1.200 133 P CA -0.073 63.057 63.100 0.051 0.000 0.772 133 P CB 0.872 32.599 31.700 0.045 0.000 0.855 134 A N 2.316 125.153 122.820 0.028 0.000 1.978 134 A HA -0.204 4.123 4.320 0.013 0.000 0.220 134 A C 2.220 179.808 177.584 0.007 0.000 1.170 134 A CA 2.411 54.459 52.037 0.018 0.000 0.636 134 A CB -1.664 17.347 19.000 0.018 0.000 0.810 134 A HN 0.567 nan 8.150 nan 0.000 0.448 135 T N -0.499 114.061 114.554 0.010 0.000 2.995 135 T HA -0.062 4.296 4.350 0.013 0.000 0.269 135 T C 1.539 176.231 174.700 -0.013 0.000 1.091 135 T CA 1.478 63.580 62.100 0.004 0.000 1.128 135 T CB -0.488 68.388 68.868 0.013 0.000 0.891 135 T HN 0.625 nan 8.240 nan 0.000 0.492 136 N N 0.027 118.718 118.700 -0.014 0.000 2.356 136 N HA 0.117 4.865 4.740 0.013 0.000 0.178 136 N C 0.422 175.872 175.510 -0.100 0.000 1.075 136 N CA -0.003 53.022 53.050 -0.042 0.000 0.889 136 N CB 0.078 38.564 38.487 -0.002 0.000 0.999 136 N HN 0.361 nan 8.380 nan 0.000 0.464 137 M N 1.730 121.295 119.600 -0.059 0.000 2.242 137 M HA 0.177 4.665 4.480 0.013 0.000 0.344 137 M C -0.815 175.412 176.300 -0.122 0.000 1.140 137 M CA 0.018 55.291 55.300 -0.046 0.000 1.160 137 M CB 0.408 33.021 32.600 0.021 0.000 1.491 137 M HN -0.041 nan 8.290 nan 0.000 0.459 138 N N 3.963 122.584 118.700 -0.133 0.000 2.235 138 N HA 0.493 5.240 4.740 0.013 0.000 0.293 138 N C -2.852 172.681 175.510 0.038 0.000 1.083 138 N CA -1.215 51.751 53.050 -0.139 0.000 0.801 138 N CB 1.823 40.007 38.487 -0.506 0.000 1.559 138 N HN 0.392 nan 8.380 nan 0.000 0.472 139 P HA 0.040 nan 4.420 nan 0.000 0.268 139 P C -0.037 177.327 177.300 0.108 0.000 1.205 139 P CA -0.218 62.933 63.100 0.085 0.000 0.771 139 P CB 0.644 32.387 31.700 0.072 0.000 0.858 140 V N 4.399 124.371 119.914 0.096 0.000 2.694 140 V HA -0.085 4.042 4.120 0.013 0.000 0.306 140 V C 0.846 176.886 176.094 -0.089 0.000 1.054 140 V CA 0.730 63.033 62.300 0.006 0.000 1.161 140 V CB -0.377 31.363 31.823 -0.138 0.000 0.916 140 V HN 0.361 nan 8.190 nan 0.000 0.490 141 I N 5.501 125.939 120.570 -0.221 0.000 2.315 141 I HA 0.325 4.503 4.170 0.013 0.000 0.291 141 I C -0.475 175.362 176.117 -0.467 0.000 1.006 141 I CA -0.051 61.009 61.300 -0.401 0.000 1.265 141 I CB 0.779 38.393 38.000 -0.643 0.000 1.387 141 I HN 0.433 nan 8.210 nan 0.000 0.475 142 F N 5.790 125.606 119.950 -0.223 0.000 2.375 142 F HA 0.520 5.055 4.527 0.014 0.000 0.362 142 F C 0.735 176.492 175.800 -0.073 0.000 1.129 142 F CA -0.399 57.527 58.000 -0.124 0.000 1.154 142 F CB 0.858 39.791 39.000 -0.113 0.000 1.205 142 F HN 0.441 nan 8.300 nan 0.000 0.513 143 A N 2.613 125.474 122.820 0.067 0.000 2.320 143 A HA 0.967 5.295 4.320 0.013 0.000 0.334 143 A C 0.212 177.882 177.584 0.143 0.000 1.147 143 A CA 0.079 52.234 52.037 0.197 0.000 0.820 143 A CB 1.153 20.280 19.000 0.212 0.000 1.218 143 A HN 0.934 nan 8.150 nan 0.000 0.482 144 G N 0.010 108.896 108.800 0.144 0.000 2.356 144 G HA2 0.412 4.380 3.960 0.013 0.000 0.281 144 G HA3 0.412 4.380 3.960 0.013 0.000 0.281 144 G C -1.091 173.841 174.900 0.053 0.000 1.246 144 G CA 0.274 45.420 45.100 0.076 0.000 0.889 144 G HN 0.927 nan 8.290 nan 0.000 0.486 145 D N -0.336 120.082 120.400 0.030 0.000 2.501 145 D HA 0.229 4.877 4.640 0.013 0.000 0.224 145 D C 0.451 176.757 176.300 0.009 0.000 1.202 145 D CA -0.143 53.867 54.000 0.016 0.000 0.829 145 D CB 0.321 41.128 40.800 0.011 0.000 1.023 145 D HN 0.396 nan 8.370 nan 0.000 0.499 146 K N 0.910 121.316 120.400 0.010 0.000 2.168 146 K HA 0.353 4.681 4.320 0.013 0.000 0.258 146 K C -2.429 174.172 176.600 0.002 0.000 1.010 146 K CA -1.772 54.515 56.287 0.000 0.000 0.929 146 K CB 0.284 32.777 32.500 -0.011 0.000 0.998 146 K HN -0.043 nan 8.250 nan 0.000 0.479 147 P HA -0.081 nan 4.420 nan 0.000 0.262 147 P C 0.470 177.771 177.300 0.001 0.000 1.182 147 P CA 1.016 64.114 63.100 -0.005 0.000 0.761 147 P CB 0.426 32.122 31.700 -0.008 0.000 0.795 148 G N 1.481 110.283 108.800 0.002 0.000 2.225 148 G HA2 -0.239 3.729 3.960 0.013 0.000 0.254 148 G HA3 -0.239 3.729 3.960 0.013 0.000 0.254 148 G C 0.209 175.132 174.900 0.040 0.000 0.988 148 G CA -0.275 44.832 45.100 0.013 0.000 0.625 148 G HN 0.567 nan 8.290 nan 0.000 0.527 149 Q N -0.019 119.809 119.800 0.047 0.000 2.212 149 Q HA 0.579 4.927 4.340 0.013 0.000 0.238 149 Q C -0.157 175.877 176.000 0.057 0.000 0.955 149 Q CA -0.324 55.542 55.803 0.106 0.000 0.906 149 Q CB 0.716 29.516 28.738 0.102 0.000 1.215 149 Q HN 0.480 nan 8.270 nan 0.000 0.478 150 N N -0.670 118.094 118.700 0.107 0.000 2.328 150 N HA 0.314 5.062 4.740 0.013 0.000 0.299 150 N C -1.007 174.523 175.510 0.034 0.000 1.179 150 N CA -0.539 52.447 53.050 -0.107 0.000 0.793 150 N CB 1.667 39.803 38.487 -0.585 0.000 1.366 150 N HN 0.529 nan 8.380 nan 0.000 0.493 151 T N -2.072 112.452 114.554 -0.050 0.000 2.828 151 T HA 0.128 4.486 4.350 0.013 0.000 0.290 151 T C 1.183 175.931 174.700 0.081 0.000 1.019 151 T CA -0.394 61.718 62.100 0.020 0.000 1.031 151 T CB 1.154 69.999 68.868 -0.038 0.000 1.001 151 T HN 0.543 nan 8.240 nan 0.000 0.531 152 K N 0.525 120.962 120.400 0.061 0.000 2.044 152 K HA -0.157 4.170 4.320 0.013 0.000 0.210 152 K C 2.500 179.038 176.600 -0.103 0.000 1.049 152 K CA 1.792 58.077 56.287 -0.003 0.000 0.927 152 K CB -0.635 31.812 32.500 -0.088 0.000 0.713 152 K HN 0.562 nan 8.250 nan 0.000 0.443 153 S N 0.758 116.380 115.700 -0.130 0.000 2.370 153 S HA -0.202 4.276 4.470 0.013 0.000 0.226 153 S C 1.904 176.411 174.600 -0.156 0.000 1.033 153 S CA 1.552 59.656 58.200 -0.160 0.000 1.011 153 S CB -0.233 62.886 63.200 -0.135 0.000 0.852 153 S HN 0.411 nan 8.310 nan 0.000 0.457 154 Q N -0.868 118.831 119.800 -0.168 0.000 2.119 154 Q HA -0.112 4.236 4.340 0.013 0.000 0.201 154 Q C 1.933 177.755 176.000 -0.298 0.000 0.972 154 Q CA 1.394 57.040 55.803 -0.262 0.000 0.847 154 Q CB -0.192 28.334 28.738 -0.353 0.000 0.903 154 Q HN 0.656 nan 8.270 nan 0.000 0.433 155 W N 0.630 121.833 121.300 -0.161 0.000 2.402 155 W HA -0.078 4.589 4.660 0.012 0.000 0.286 155 W C 1.827 178.195 176.519 -0.252 0.000 1.221 155 W CA 0.378 57.614 57.345 -0.181 0.000 1.257 155 W CB 0.023 29.389 29.460 -0.157 0.000 1.120 155 W HN 0.106 nan 8.180 nan 0.000 0.551 156 L N -0.247 120.938 121.223 -0.062 0.000 2.083 156 L HA -0.243 4.105 4.340 0.013 0.000 0.209 156 L C 2.457 179.235 176.870 -0.154 0.000 1.083 156 L CA 1.300 56.033 54.840 -0.178 0.000 0.752 156 L CB -0.975 40.918 42.059 -0.277 0.000 0.899 156 L HN 0.071 nan 8.230 nan 0.000 0.433 157 Q N 0.141 119.855 119.800 -0.144 0.000 2.046 157 Q HA -0.257 4.091 4.340 0.013 0.000 0.200 157 Q C 1.842 177.767 176.000 -0.124 0.000 0.975 157 Q CA 2.083 57.806 55.803 -0.133 0.000 0.836 157 Q CB 0.018 28.674 28.738 -0.138 0.000 0.896 157 Q HN 0.404 nan 8.270 nan 0.000 0.428 158 D N -0.229 120.091 120.400 -0.135 0.000 2.116 158 D HA -0.186 4.461 4.640 0.013 0.000 0.193 158 D C 1.115 177.370 176.300 -0.075 0.000 0.998 158 D CA 1.225 55.158 54.000 -0.110 0.000 0.836 158 D CB 0.208 40.922 40.800 -0.143 0.000 0.951 158 D HN -0.033 nan 8.370 nan 0.000 0.449 159 K N 0.364 120.687 120.400 -0.127 0.000 2.444 159 K HA 0.036 4.364 4.320 0.013 0.000 0.193 159 K C 0.223 176.689 176.600 -0.224 0.000 1.024 159 K CA 0.001 56.115 56.287 -0.287 0.000 1.077 159 K CB -0.630 31.384 32.500 -0.810 0.000 0.833 159 K HN 0.375 nan 8.250 nan 0.000 0.517 160 N N 1.157 119.772 118.700 -0.141 0.000 2.727 160 N HA -0.209 4.539 4.740 0.013 0.000 0.249 160 N C -0.913 174.539 175.510 -0.095 0.000 1.048 160 N CA -0.094 52.900 53.050 -0.095 0.000 0.714 160 N CB -0.854 37.604 38.487 -0.048 0.000 0.959 160 N HN 0.215 nan 8.380 nan 0.000 0.544 161 I N 1.231 121.716 120.570 -0.142 0.000 2.505 161 I HA -0.011 4.166 4.170 0.013 0.000 0.287 161 I C 1.705 177.770 176.117 -0.087 0.000 1.104 161 I CA -0.191 61.044 61.300 -0.108 0.000 1.387 161 I CB 0.771 38.692 38.000 -0.132 0.000 1.404 161 I HN 0.174 nan 8.210 nan 0.000 0.528 162 R N 6.149 126.608 120.500 -0.069 0.000 2.223 162 R HA 0.362 4.709 4.340 0.013 0.000 0.198 162 R C 0.095 176.332 176.300 -0.105 0.000 0.984 162 R CA 0.609 56.667 56.100 -0.071 0.000 1.018 162 R CB 0.053 30.329 30.300 -0.041 0.000 0.945 162 R HN 0.502 nan 8.270 nan 0.000 0.479 163 I N 0.276 120.752 120.570 -0.157 0.000 2.533 163 I HA 0.295 4.473 4.170 0.013 0.000 0.290 163 I C -1.330 174.587 176.117 -0.334 0.000 1.056 163 I CA -1.014 60.109 61.300 -0.296 0.000 1.057 163 I CB 2.447 40.212 38.000 -0.391 0.000 1.240 163 I HN -0.223 nan 8.210 nan 0.000 0.423 164 F N 6.544 126.167 119.950 -0.544 0.000 2.536 164 F HA 0.540 5.076 4.527 0.014 0.000 0.322 164 F C -1.336 174.155 175.800 -0.515 0.000 1.144 164 F CA -0.649 57.070 58.000 -0.469 0.000 0.924 164 F CB 1.126 39.978 39.000 -0.247 0.000 1.181 164 F HN 0.201 nan 8.300 nan 0.000 0.438 165 Y N 3.784 123.537 120.300 -0.912 0.000 2.320 165 Y HA 0.709 5.266 4.550 0.011 0.000 0.334 165 Y C 0.652 176.160 175.900 -0.652 0.000 1.055 165 Y CA -0.505 57.214 58.100 -0.635 0.000 1.143 165 Y CB 1.729 39.841 38.460 -0.580 0.000 1.193 165 Y HN 0.774 nan 8.280 nan 0.000 0.477 166 G N 1.140 109.859 108.800 -0.135 0.000 2.576 166 G HA2 0.214 4.182 3.960 0.013 0.000 0.290 166 G HA3 0.214 4.182 3.960 0.013 0.000 0.290 166 G C -0.739 174.204 174.900 0.070 0.000 1.442 166 G CA -0.694 44.383 45.100 -0.038 0.000 0.792 166 G HN 0.533 nan 8.290 nan 0.000 0.491 167 D N -1.042 119.420 120.400 0.103 0.000 2.355 167 D HA 0.095 4.743 4.640 0.013 0.000 0.206 167 D C 0.776 177.137 176.300 0.101 0.000 1.010 167 D CA 0.299 54.363 54.000 0.106 0.000 0.875 167 D CB 0.442 41.314 40.800 0.119 0.000 0.966 167 D HN 0.183 nan 8.370 nan 0.000 0.512 168 S N 0.747 116.523 115.700 0.127 0.000 2.654 168 S HA 0.145 4.622 4.470 0.013 0.000 0.283 168 S C 0.386 175.081 174.600 0.158 0.000 1.180 168 S CA -0.638 57.635 58.200 0.121 0.000 1.021 168 S CB 2.025 65.314 63.200 0.150 0.000 1.018 168 S HN -0.060 nan 8.310 nan 0.000 0.532 169 D N 2.168 122.678 120.400 0.183 0.000 2.123 169 D HA -0.160 4.488 4.640 0.013 0.000 0.196 169 D C 1.722 178.105 176.300 0.139 0.000 0.992 169 D CA 1.651 55.835 54.000 0.308 0.000 0.833 169 D CB -0.496 40.537 40.800 0.389 0.000 0.954 169 D HN 0.741 nan 8.370 nan 0.000 0.455 170 N N 0.482 119.250 118.700 0.113 0.000 2.364 170 N HA -0.147 4.601 4.740 0.013 0.000 0.183 170 N C 0.955 176.510 175.510 0.076 0.000 1.022 170 N CA 1.181 54.267 53.050 0.061 0.000 0.883 170 N CB -0.136 38.399 38.487 0.081 0.000 0.965 170 N HN 0.078 nan 8.380 nan 0.000 0.438 171 D N 0.619 121.118 120.400 0.164 0.000 2.117 171 D HA -0.066 4.582 4.640 0.013 0.000 0.198 171 D C 1.872 178.299 176.300 0.212 0.000 0.982 171 D CA 0.766 54.945 54.000 0.299 0.000 0.828 171 D CB -0.025 40.985 40.800 0.350 0.000 0.967 171 D HN 0.286 nan 8.370 nan 0.000 0.464 172 I N 1.599 122.232 120.570 0.105 0.000 2.202 172 I HA -0.178 4.000 4.170 0.013 0.000 0.242 172 I C 2.692 178.730 176.117 -0.131 0.000 1.091 172 I CA 1.291 62.602 61.300 0.018 0.000 1.368 172 I CB -1.687 36.355 38.000 0.070 0.000 1.058 172 I HN 0.077 nan 8.210 nan 0.000 0.410 173 T N -0.118 114.286 114.554 -0.250 0.000 2.788 173 T HA -0.049 4.308 4.350 0.013 0.000 0.268 173 T C 2.066 176.657 174.700 -0.182 0.000 1.044 173 T CA 1.161 63.078 62.100 -0.305 0.000 1.139 173 T CB -0.534 68.109 68.868 -0.375 0.000 0.867 173 T HN 0.271 nan 8.240 nan 0.000 0.454 174 A N 1.956 124.695 122.820 -0.136 0.000 1.902 174 A HA 0.311 4.639 4.320 0.013 0.000 0.217 174 A C 2.840 180.313 177.584 -0.185 0.000 1.181 174 A CA 1.911 53.852 52.037 -0.160 0.000 0.623 174 A CB -1.417 17.468 19.000 -0.192 0.000 0.818 174 A HN 0.758 nan 8.150 nan 0.000 0.443 175 A N -0.256 122.474 122.820 -0.151 0.000 1.877 175 A HA -0.155 4.173 4.320 0.013 0.000 0.216 175 A C 2.273 179.787 177.584 -0.116 0.000 1.186 175 A CA 1.433 53.394 52.037 -0.127 0.000 0.620 175 A CB -0.482 18.496 19.000 -0.036 0.000 0.822 175 A HN 0.498 nan 8.150 nan 0.000 0.443 176 R N -0.322 120.108 120.500 -0.117 0.000 2.081 176 R HA -0.124 4.224 4.340 0.013 0.000 0.235 176 R C 1.485 177.721 176.300 -0.107 0.000 1.131 176 R CA 1.472 57.506 56.100 -0.110 0.000 0.960 176 R CB -0.630 29.590 30.300 -0.134 0.000 0.856 176 R HN 0.463 nan 8.270 nan 0.000 0.436 177 D N 0.284 120.611 120.400 -0.122 0.000 2.228 177 D HA -0.120 4.528 4.640 0.013 0.000 0.203 177 D C 1.630 177.870 176.300 -0.100 0.000 0.988 177 D CA 1.277 55.212 54.000 -0.109 0.000 0.864 177 D CB 0.128 40.859 40.800 -0.114 0.000 0.928 177 D HN 0.256 nan 8.370 nan 0.000 0.469 178 V N -4.491 115.357 119.914 -0.109 0.000 3.427 178 V HA 0.550 4.678 4.120 0.013 0.000 0.305 178 V C 1.239 177.279 176.094 -0.089 0.000 1.412 178 V CA 0.357 62.595 62.300 -0.103 0.000 1.086 178 V CB 0.192 31.942 31.823 -0.121 0.000 0.964 178 V HN 0.148 nan 8.190 nan 0.000 0.439 179 G N 0.216 108.966 108.800 -0.083 0.000 2.147 179 G HA2 -0.042 3.926 3.960 0.013 0.000 0.244 179 G HA3 -0.042 3.926 3.960 0.013 0.000 0.244 179 G C 0.344 175.202 174.900 -0.070 0.000 1.005 179 G CA 0.400 45.459 45.100 -0.069 0.000 0.713 179 G HN 1.613 nan 8.290 nan 0.000 0.515 180 A N -0.554 122.215 122.820 -0.084 0.000 2.257 180 A HA 0.829 5.157 4.320 0.013 0.000 0.289 180 A C 0.747 178.282 177.584 -0.082 0.000 1.095 180 A CA 0.069 52.055 52.037 -0.085 0.000 0.836 180 A CB 0.524 19.464 19.000 -0.099 0.000 1.111 180 A HN 0.789 nan 8.150 nan 0.000 0.497 181 R N 0.680 121.123 120.500 -0.096 0.000 2.205 181 R HA 0.411 4.758 4.340 0.013 0.000 0.342 181 R C 0.071 176.283 176.300 -0.146 0.000 1.058 181 R CA 0.110 56.145 56.100 -0.108 0.000 0.904 181 R CB 0.213 30.444 30.300 -0.114 0.000 1.089 181 R HN 0.805 nan 8.270 nan 0.000 0.471 182 G N 5.454 114.195 108.800 -0.098 0.000 2.325 182 G HA2 0.439 4.407 3.960 0.013 0.000 0.298 182 G HA3 0.439 4.407 3.960 0.013 0.000 0.298 182 G C -0.371 174.464 174.900 -0.108 0.000 1.134 182 G CA -0.580 44.471 45.100 -0.081 0.000 0.876 182 G HN 0.580 nan 8.290 nan 0.000 0.452 183 I N 1.707 122.173 120.570 -0.174 0.000 2.436 183 I HA 0.350 4.528 4.170 0.013 0.000 0.289 183 I C -0.029 176.093 176.117 0.009 0.000 1.010 183 I CA -1.051 60.187 61.300 -0.103 0.000 1.098 183 I CB 2.337 40.240 38.000 -0.161 0.000 1.266 183 I HN 0.379 nan 8.210 nan 0.000 0.434 184 R N 6.160 126.683 120.500 0.039 0.000 2.349 184 R HA 0.607 4.955 4.340 0.013 0.000 0.299 184 R C -1.204 175.158 176.300 0.104 0.000 1.027 184 R CA -0.039 56.100 56.100 0.065 0.000 0.958 184 R CB 0.749 31.070 30.300 0.035 0.000 1.047 184 R HN 0.558 nan 8.270 nan 0.000 0.468 185 I N 5.035 125.672 120.570 0.112 0.000 2.460 185 I HA 0.254 4.431 4.170 0.013 0.000 0.298 185 I C -0.173 176.014 176.117 0.117 0.000 0.989 185 I CA -0.950 60.420 61.300 0.118 0.000 1.173 185 I CB 1.593 39.660 38.000 0.112 0.000 1.338 185 I HN 0.451 nan 8.210 nan 0.000 0.456 186 L N 5.849 127.150 121.223 0.130 0.000 2.410 186 L HA 0.259 4.607 4.340 0.013 0.000 0.273 186 L C 0.612 177.559 176.870 0.128 0.000 1.152 186 L CA -0.053 54.867 54.840 0.134 0.000 0.855 186 L CB 0.231 42.385 42.059 0.158 0.000 1.129 186 L HN 0.557 nan 8.230 nan 0.000 0.463 187 R N 2.965 123.538 120.500 0.122 0.000 2.389 187 R HA 0.432 4.779 4.340 0.013 0.000 0.295 187 R C -0.113 176.285 176.300 0.163 0.000 1.075 187 R CA -0.445 55.743 56.100 0.146 0.000 1.005 187 R CB 0.912 31.276 30.300 0.106 0.000 0.987 187 R HN 0.741 nan 8.270 nan 0.000 0.452 188 A N 2.703 125.657 122.820 0.224 0.000 2.483 188 A HA 0.058 4.386 4.320 0.013 0.000 0.238 188 A C 1.174 178.869 177.584 0.184 0.000 1.070 188 A CA 0.293 52.444 52.037 0.191 0.000 0.770 188 A CB 0.406 19.508 19.000 0.169 0.000 1.008 188 A HN 1.004 nan 8.150 nan 0.000 0.497 189 S N 0.998 116.770 115.700 0.119 0.000 2.481 189 S HA -0.143 4.335 4.470 0.013 0.000 0.231 189 S C 0.957 175.625 174.600 0.113 0.000 0.996 189 S CA 0.999 59.259 58.200 0.099 0.000 0.942 189 S CB -0.435 62.803 63.200 0.064 0.000 0.768 189 S HN 0.904 nan 8.310 nan 0.000 0.520 190 N N 1.443 120.225 118.700 0.137 0.000 2.322 190 N HA 0.147 4.895 4.740 0.013 0.000 0.194 190 N C 0.156 175.893 175.510 0.378 0.000 1.126 190 N CA 0.068 53.221 53.050 0.171 0.000 0.845 190 N CB -0.333 38.197 38.487 0.071 0.000 0.976 190 N HN 0.291 nan 8.380 nan 0.000 0.475 191 S N 0.232 116.194 115.700 0.437 0.000 2.568 191 S HA 0.055 4.533 4.470 0.013 0.000 0.282 191 S C 1.320 176.037 174.600 0.195 0.000 1.338 191 S CA 0.160 58.556 58.200 0.327 0.000 1.045 191 S CB 0.366 63.725 63.200 0.265 0.000 0.873 191 S HN 0.518 nan 8.310 nan 0.000 0.516 192 T N 2.036 116.677 114.554 0.145 0.000 3.129 192 T HA 0.071 4.429 4.350 0.013 0.000 0.251 192 T C 0.325 175.173 174.700 0.246 0.000 1.117 192 T CA 0.119 62.336 62.100 0.196 0.000 1.034 192 T CB -0.268 68.755 68.868 0.259 0.000 0.968 192 T HN 0.580 nan 8.240 nan 0.000 0.526 193 Y N 3.023 123.351 120.300 0.047 0.000 2.535 193 Y HA 0.515 5.075 4.550 0.015 0.000 0.349 193 Y C -0.292 175.644 175.900 0.059 0.000 0.992 193 Y CA -2.008 56.114 58.100 0.036 0.000 1.248 193 Y CB -0.049 38.394 38.460 -0.027 0.000 1.124 193 Y HN -0.047 nan 8.280 nan 0.000 0.520 194 K N 6.455 126.975 120.400 0.201 0.000 2.385 194 K HA 0.525 4.853 4.320 0.013 0.000 0.248 194 K C -2.395 174.226 176.600 0.035 0.000 0.955 194 K CA -1.700 54.626 56.287 0.065 0.000 0.816 194 K CB 1.476 34.036 32.500 0.100 0.000 1.250 194 K HN 0.505 nan 8.250 nan 0.000 0.434 195 P HA 0.324 nan 4.420 nan 0.000 0.276 195 P C -0.177 177.078 177.300 -0.075 0.000 1.252 195 P CA -0.614 62.475 63.100 -0.019 0.000 0.802 195 P CB 0.617 32.312 31.700 -0.008 0.000 1.035 196 L N 1.430 122.631 121.223 -0.035 0.000 2.485 196 L HA 0.161 4.509 4.340 0.013 0.000 0.275 196 L C -1.738 175.099 176.870 -0.056 0.000 1.207 196 L CA -1.538 53.278 54.840 -0.040 0.000 0.855 196 L CB -0.600 41.466 42.059 0.011 0.000 1.114 196 L HN 0.311 nan 8.230 nan 0.000 0.485 197 P HA 0.077 nan 4.420 nan 0.000 0.274 197 P C -1.037 176.242 177.300 -0.036 0.000 1.237 197 P CA -0.522 62.547 63.100 -0.051 0.000 0.793 197 P CB 0.436 32.117 31.700 -0.032 0.000 0.977 198 Q N 0.800 120.563 119.800 -0.061 0.000 2.553 198 Q HA 0.359 4.707 4.340 0.013 0.000 0.221 198 Q C -0.168 175.771 176.000 -0.102 0.000 1.219 198 Q CA -0.256 55.498 55.803 -0.082 0.000 0.955 198 Q CB 0.209 28.875 28.738 -0.120 0.000 1.399 198 Q HN 0.471 nan 8.270 nan 0.000 0.551 199 A N 0.887 123.671 122.820 -0.060 0.000 2.548 199 A HA 0.378 4.706 4.320 0.013 0.000 0.247 199 A C 1.288 178.777 177.584 -0.158 0.000 1.067 199 A CA 0.995 52.990 52.037 -0.071 0.000 0.757 199 A CB -0.193 18.789 19.000 -0.030 0.000 0.996 199 A HN 0.929 nan 8.150 nan 0.000 0.504 200 G N 0.811 109.520 108.800 -0.152 0.000 2.163 200 G HA2 0.065 4.032 3.960 0.013 0.000 0.213 200 G HA3 0.065 4.032 3.960 0.013 0.000 0.213 200 G C 1.017 175.789 174.900 -0.212 0.000 0.991 200 G CA 0.762 45.749 45.100 -0.189 0.000 0.653 200 G HN 1.975 nan 8.290 nan 0.000 0.518 201 A N -0.545 122.077 122.820 -0.330 0.000 2.121 201 A HA 0.464 4.791 4.320 0.013 0.000 0.218 201 A C 1.477 178.592 177.584 -0.781 0.000 1.154 201 A CA 1.810 53.491 52.037 -0.593 0.000 0.679 201 A CB -0.378 18.129 19.000 -0.822 0.000 0.795 201 A HN 0.798 nan 8.150 nan 0.000 0.458 202 F N -1.517 118.411 119.950 -0.037 0.000 2.683 202 F HA 0.425 4.962 4.527 0.017 0.000 0.306 202 F C 1.606 177.389 175.800 -0.029 0.000 1.102 202 F CA 0.037 58.020 58.000 -0.028 0.000 1.244 202 F CB 0.174 39.162 39.000 -0.021 0.000 1.029 202 F HN 0.256 nan 8.300 nan 0.000 0.545 203 G N 0.533 109.354 108.800 0.034 0.000 2.143 203 G HA2 -0.269 3.699 3.960 0.013 0.000 0.249 203 G HA3 -0.269 3.699 3.960 0.013 0.000 0.249 203 G C 0.324 175.257 174.900 0.056 0.000 0.981 203 G CA 0.342 45.459 45.100 0.029 0.000 0.665 203 G HN 0.408 nan 8.290 nan 0.000 0.528 204 E N 1.175 121.411 120.200 0.060 0.000 2.371 204 E HA 0.338 4.695 4.350 0.013 0.000 0.257 204 E C 0.136 176.710 176.600 -0.045 0.000 1.134 204 E CA -0.386 56.033 56.400 0.031 0.000 0.919 204 E CB 0.771 30.505 29.700 0.057 0.000 1.025 204 E HN 0.498 nan 8.360 nan 0.000 0.438 205 E N 0.086 120.214 120.200 -0.119 0.000 2.413 205 E HA 0.210 4.568 4.350 0.013 0.000 0.263 205 E C -0.676 175.845 176.600 -0.132 0.000 1.015 205 E CA -0.108 56.143 56.400 -0.249 0.000 0.916 205 E CB 1.094 30.619 29.700 -0.292 0.000 0.947 205 E HN 0.256 nan 8.360 nan 0.000 0.440 206 V N 4.440 124.272 119.914 -0.137 0.000 2.531 206 V HA 0.273 4.400 4.120 0.013 0.000 0.301 206 V C -0.025 176.179 176.094 0.183 0.000 1.034 206 V CA -0.744 61.529 62.300 -0.046 0.000 0.865 206 V CB 1.434 33.069 31.823 -0.314 0.000 0.995 206 V HN 0.550 nan 8.190 nan 0.000 0.424 207 I N 4.956 125.651 120.570 0.208 0.000 2.533 207 I HA 0.152 4.329 4.170 0.013 0.000 0.284 207 I C 0.609 176.908 176.117 0.304 0.000 1.109 207 I CA -0.266 61.169 61.300 0.225 0.000 1.412 207 I CB 1.216 39.291 38.000 0.125 0.000 1.396 207 I HN 0.596 nan 8.210 nan 0.000 0.543 208 V N 4.670 124.720 119.914 0.228 0.000 2.901 208 V HA 0.026 4.153 4.120 0.013 0.000 0.307 208 V C 0.901 176.934 176.094 -0.102 0.000 1.084 208 V CA -0.653 61.612 62.300 -0.058 0.000 1.184 208 V CB 0.241 31.942 31.823 -0.203 0.000 0.941 208 V HN 1.020 nan 8.190 nan 0.000 0.493 209 N N 1.623 120.213 118.700 -0.184 0.000 2.708 209 N HA -0.190 4.558 4.740 0.013 0.000 0.249 209 N C 0.878 176.188 175.510 -0.332 0.000 1.097 209 N CA 1.364 54.292 53.050 -0.204 0.000 0.710 209 N CB -1.729 36.646 38.487 -0.187 0.000 1.032 209 N HN 1.289 nan 8.380 nan 0.000 0.551 210 S N -0.978 114.636 115.700 -0.143 0.000 2.597 210 S HA 0.026 4.504 4.470 0.013 0.000 0.224 210 S C 1.390 175.949 174.600 -0.068 0.000 0.955 210 S CA -0.125 57.998 58.200 -0.128 0.000 0.933 210 S CB 0.377 63.581 63.200 0.007 0.000 0.788 210 S HN 0.417 nan 8.310 nan 0.000 0.488 211 E N 1.354 121.527 120.200 -0.044 0.000 2.418 211 E HA -0.071 4.287 4.350 0.013 0.000 0.197 211 E C 0.344 177.018 176.600 0.123 0.000 1.026 211 E CA 0.379 56.824 56.400 0.074 0.000 0.862 211 E CB -0.537 29.242 29.700 0.131 0.000 0.799 211 E HN 0.867 nan 8.360 nan 0.000 0.518 212 Y N 0.000 120.317 120.300 0.029 0.000 2.660 212 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 212 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 212 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758