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 3pyv_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 K N 1.425 121.841 120.400 0.027 0.000 2.183 2 K HA 0.805 5.125 4.320 0.000 0.000 0.274 2 K C -0.720 175.893 176.600 0.022 0.000 1.009 2 K CA -0.769 55.534 56.287 0.026 0.000 0.888 2 K CB 1.625 34.137 32.500 0.020 0.000 1.078 2 K HN 0.498 nan 8.250 nan 0.000 0.459 3 V N 0.287 120.215 119.914 0.024 0.000 2.914 3 V HA 0.546 4.666 4.120 0.000 0.000 0.314 3 V C -0.352 175.750 176.094 0.013 0.000 1.084 3 V CA -1.360 60.948 62.300 0.014 0.000 0.963 3 V CB 1.354 33.182 31.823 0.009 0.000 1.025 3 V HN 0.891 nan 8.190 nan 0.000 0.432 4 I N 3.750 124.324 120.570 0.006 0.000 2.365 4 I HA 0.653 4.823 4.170 0.000 0.000 0.291 4 I C -0.422 175.694 176.117 -0.001 0.000 1.004 4 I CA -0.229 61.074 61.300 0.005 0.000 1.311 4 I CB 1.067 39.068 38.000 0.002 0.000 1.401 4 I HN 0.775 nan 8.210 nan 0.000 0.491 5 L N 5.845 127.069 121.223 0.003 0.000 2.322 5 L HA 0.589 4.929 4.340 0.000 0.000 0.281 5 L C -0.576 176.291 176.870 -0.006 0.000 1.014 5 L CA -0.969 53.869 54.840 -0.004 0.000 0.815 5 L CB 1.422 43.486 42.059 0.008 0.000 1.247 5 L HN 0.738 nan 8.230 nan 0.000 0.421 6 L N 0.528 121.741 121.223 -0.016 0.000 2.783 6 L HA 0.719 5.059 4.340 0.000 0.000 0.235 6 L C -0.323 176.538 176.870 -0.015 0.000 1.260 6 L CA -0.051 54.780 54.840 -0.015 0.000 1.184 6 L CB -0.384 41.663 42.059 -0.020 0.000 1.472 6 L HN 0.809 nan 8.230 nan 0.000 0.426 7 E N 1.022 121.218 120.200 -0.007 0.000 2.972 7 E HA 0.190 4.540 4.350 0.000 0.000 0.311 7 E C -3.058 173.547 176.600 0.009 0.000 1.132 7 E CA -0.709 55.690 56.400 -0.003 0.000 0.912 7 E CB 1.417 31.111 29.700 -0.011 0.000 1.174 7 E HN 0.031 nan 8.360 nan 0.000 0.462 8 P HA 0.183 nan 4.420 nan 0.000 0.267 8 P C -0.562 176.756 177.300 0.031 0.000 1.209 8 P CA 0.150 63.262 63.100 0.020 0.000 0.763 8 P CB 0.317 32.026 31.700 0.016 0.000 0.816 9 L N 3.558 124.807 121.223 0.043 0.000 2.376 9 L HA 0.203 4.543 4.340 0.000 0.000 0.275 9 L C 1.502 178.412 176.870 0.068 0.000 0.987 9 L CA -0.905 53.975 54.840 0.066 0.000 0.828 9 L CB 1.673 43.786 42.059 0.091 0.000 1.249 9 L HN 0.314 nan 8.230 nan 0.000 0.409 10 E N 1.869 122.106 120.200 0.063 0.000 2.359 10 E HA -0.381 3.969 4.350 0.000 0.000 0.220 10 E C 1.029 177.654 176.600 0.043 0.000 0.833 10 E CA 2.225 58.654 56.400 0.048 0.000 0.939 10 E CB -0.365 29.365 29.700 0.049 0.000 0.992 10 E HN 0.806 nan 8.360 nan 0.000 0.538 11 N N 0.761 119.485 118.700 0.039 0.000 2.348 11 N HA -0.130 4.610 4.740 0.000 0.000 0.185 11 N C 1.601 177.134 175.510 0.038 0.000 1.019 11 N CA 0.750 53.815 53.050 0.025 0.000 0.880 11 N CB -0.071 38.418 38.487 0.002 0.000 0.965 11 N HN 0.111 nan 8.380 nan 0.000 0.437 12 L N -1.163 120.099 121.223 0.065 0.000 1.960 12 L HA 0.267 4.607 4.340 0.000 0.000 0.209 12 L C 1.552 178.452 176.870 0.049 0.000 1.090 12 L CA 1.891 56.775 54.840 0.073 0.000 0.759 12 L CB -1.766 40.357 42.059 0.106 0.000 0.892 12 L HN 0.357 nan 8.230 nan 0.000 0.436 13 G N -1.865 106.962 108.800 0.046 0.000 2.325 13 G HA2 0.208 4.168 3.960 0.000 0.000 0.295 13 G HA3 0.208 4.168 3.960 0.000 0.000 0.295 13 G C -1.825 173.092 174.900 0.029 0.000 1.274 13 G CA -0.472 44.647 45.100 0.032 0.000 0.857 13 G HN 0.144 nan 8.290 nan 0.000 0.499 14 D N -1.165 119.248 120.400 0.022 0.000 2.466 14 D HA 0.579 5.219 4.640 0.000 0.000 0.262 14 D C 1.416 177.725 176.300 0.015 0.000 1.177 14 D CA -0.112 53.898 54.000 0.017 0.000 1.035 14 D CB 1.528 42.335 40.800 0.013 0.000 1.105 14 D HN 0.337 nan 8.370 nan 0.000 0.551 15 V N 0.160 120.080 119.914 0.010 0.000 3.840 15 V HA 0.129 4.249 4.120 0.000 0.000 0.300 15 V C 2.014 178.112 176.094 0.006 0.000 1.124 15 V CA 0.784 63.088 62.300 0.006 0.000 1.229 15 V CB -0.194 31.630 31.823 0.002 0.000 1.114 15 V HN 0.932 nan 8.190 nan 0.000 0.491 16 G N -0.246 108.557 108.800 0.004 0.000 2.317 16 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 16 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 16 G C 0.362 175.266 174.900 0.007 0.000 0.983 16 G CA 1.127 46.230 45.100 0.004 0.000 0.641 16 G HN 0.794 nan 8.290 nan 0.000 0.556 17 Q N -0.588 119.218 119.800 0.010 0.000 2.354 17 Q HA 0.537 4.877 4.340 0.000 0.000 0.244 17 Q C -0.275 175.733 176.000 0.014 0.000 0.969 17 Q CA -0.369 55.442 55.803 0.013 0.000 0.885 17 Q CB 1.967 30.715 28.738 0.017 0.000 1.241 17 Q HN 0.124 nan 8.270 nan 0.000 0.461 18 V N 2.961 122.884 119.914 0.015 0.000 2.384 18 V HA 0.450 4.570 4.120 0.000 0.000 0.287 18 V C -0.668 175.439 176.094 0.021 0.000 1.020 18 V CA -0.358 61.952 62.300 0.017 0.000 0.850 18 V CB 1.662 33.493 31.823 0.013 0.000 0.987 18 V HN 0.504 nan 8.190 nan 0.000 0.436 19 V N 4.481 124.412 119.914 0.028 0.000 3.007 19 V HA 0.601 4.721 4.120 0.000 0.000 0.311 19 V C -1.252 174.867 176.094 0.041 0.000 1.120 19 V CA -0.620 61.701 62.300 0.035 0.000 0.980 19 V CB 2.824 34.674 31.823 0.045 0.000 1.033 19 V HN 0.902 nan 8.190 nan 0.000 0.429 20 D N 2.949 123.374 120.400 0.040 0.000 2.280 20 D HA 0.557 5.197 4.640 0.000 0.000 0.243 20 D C -0.065 176.271 176.300 0.061 0.000 1.129 20 D CA 0.227 54.253 54.000 0.043 0.000 0.848 20 D CB 1.600 42.418 40.800 0.030 0.000 1.107 20 D HN 0.579 nan 8.370 nan 0.000 0.471 21 V N 0.450 120.412 119.914 0.081 0.000 3.284 21 V HA 0.547 4.667 4.120 0.000 0.000 0.309 21 V C 0.177 176.325 176.094 0.090 0.000 1.190 21 V CA -1.121 61.252 62.300 0.121 0.000 1.038 21 V CB 1.170 33.121 31.823 0.212 0.000 1.198 21 V HN 0.201 nan 8.190 nan 0.000 0.465 22 K N 1.096 121.558 120.400 0.104 0.000 2.201 22 K HA 0.373 4.693 4.320 0.000 0.000 0.278 22 K C -1.984 174.685 176.600 0.115 0.000 1.027 22 K CA -1.534 54.801 56.287 0.079 0.000 0.909 22 K CB 1.631 34.158 32.500 0.045 0.000 1.062 22 K HN 0.390 nan 8.250 nan 0.000 0.465 23 P HA -0.236 nan 4.420 nan 0.000 0.216 23 P C 1.261 178.614 177.300 0.088 0.000 1.154 23 P CA 1.342 64.484 63.100 0.070 0.000 0.865 23 P CB 0.146 31.874 31.700 0.046 0.000 0.789 24 G N -1.505 107.350 108.800 0.092 0.000 2.513 24 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 24 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 24 G C 1.596 176.597 174.900 0.168 0.000 1.160 24 G CA 0.858 46.019 45.100 0.103 0.000 0.767 24 G HN 0.295 nan 8.290 nan 0.000 0.571 25 Y N 1.498 121.817 120.300 0.032 0.000 2.163 25 Y HA 0.003 4.553 4.550 -0.000 0.000 0.288 25 Y C 3.059 179.020 175.900 0.103 0.000 1.136 25 Y CA 1.181 59.314 58.100 0.054 0.000 1.147 25 Y CB -0.044 38.434 38.460 0.031 0.000 0.987 25 Y HN 0.298 nan 8.280 nan 0.000 0.509 26 A N 0.716 123.588 122.820 0.086 0.000 1.828 26 A HA -0.214 4.106 4.320 0.000 0.000 0.215 26 A C 2.176 179.751 177.584 -0.015 0.000 1.203 26 A CA 1.903 53.931 52.037 -0.013 0.000 0.614 26 A CB -0.781 18.235 19.000 0.027 0.000 0.844 26 A HN 0.466 nan 8.150 nan 0.000 0.445 27 R N -0.692 119.821 120.500 0.022 0.000 2.189 27 R HA -0.035 4.305 4.340 0.000 0.000 0.223 27 R C 0.697 177.008 176.300 0.019 0.000 1.092 27 R CA 1.242 57.351 56.100 0.014 0.000 0.989 27 R CB -0.106 30.208 30.300 0.023 0.000 0.876 27 R HN 0.502 nan 8.270 nan 0.000 0.457 28 N N -1.644 117.085 118.700 0.048 0.000 2.184 28 N HA -0.001 4.739 4.740 0.000 0.000 0.206 28 N C 0.065 175.650 175.510 0.125 0.000 1.151 28 N CA 0.385 53.478 53.050 0.072 0.000 0.878 28 N CB 0.833 39.373 38.487 0.088 0.000 1.014 28 N HN 0.208 nan 8.380 nan 0.000 0.512 29 Y N 0.051 120.290 120.300 -0.101 0.000 3.324 29 Y HA 0.275 4.825 4.550 -0.000 0.000 0.187 29 Y C 1.649 177.414 175.900 -0.225 0.000 0.920 29 Y CA -0.067 57.938 58.100 -0.158 0.000 1.710 29 Y CB -0.286 38.054 38.460 -0.200 0.000 1.461 29 Y HN -0.261 nan 8.280 nan 0.000 0.360 30 L N 0.452 121.525 121.223 -0.250 0.000 1.924 30 L HA -0.273 4.067 4.340 0.000 0.000 0.222 30 L C 2.164 178.913 176.870 -0.202 0.000 1.081 30 L CA 1.401 56.071 54.840 -0.284 0.000 0.780 30 L CB -1.116 40.791 42.059 -0.254 0.000 0.891 30 L HN 0.295 nan 8.230 nan 0.000 0.434 31 L N -0.241 120.906 121.223 -0.126 0.000 2.011 31 L HA -0.221 4.119 4.340 0.000 0.000 0.225 31 L C 0.419 177.228 176.870 -0.102 0.000 1.084 31 L CA 2.670 57.457 54.840 -0.089 0.000 0.791 31 L CB -2.884 39.145 42.059 -0.051 0.000 0.898 31 L HN 0.222 nan 8.230 nan 0.000 0.440 32 P HA -0.126 nan 4.420 nan 0.000 0.214 32 P C 1.312 178.532 177.300 -0.134 0.000 1.163 32 P CA 1.189 64.232 63.100 -0.095 0.000 0.883 32 P CB -0.106 31.551 31.700 -0.072 0.000 0.788 33 R N -0.882 119.483 120.500 -0.225 0.000 2.346 33 R HA 0.104 4.444 4.340 0.000 0.000 0.199 33 R C 1.352 177.539 176.300 -0.189 0.000 1.015 33 R CA 0.925 56.873 56.100 -0.254 0.000 1.058 33 R CB -1.538 28.484 30.300 -0.464 0.000 0.921 33 R HN 0.270 nan 8.270 nan 0.000 0.475 34 G N 1.336 110.047 108.800 -0.148 0.000 2.233 34 G HA2 -0.273 3.687 3.960 0.000 0.000 0.270 34 G HA3 -0.273 3.687 3.960 0.000 0.000 0.270 34 G C 0.751 175.586 174.900 -0.109 0.000 1.011 34 G CA 0.398 45.434 45.100 -0.107 0.000 0.762 34 G HN 0.389 nan 8.290 nan 0.000 0.511 35 L N -1.078 120.055 121.223 -0.150 0.000 2.554 35 L HA 0.478 4.819 4.340 0.000 0.000 0.226 35 L C 1.426 178.245 176.870 -0.084 0.000 1.137 35 L CA 0.982 55.748 54.840 -0.123 0.000 0.863 35 L CB -0.528 41.431 42.059 -0.166 0.000 0.985 35 L HN 0.677 nan 8.230 nan 0.000 0.451 36 A N -0.886 121.884 122.820 -0.083 0.000 2.581 36 A HA 0.738 5.058 4.320 0.000 0.000 0.290 36 A C -1.373 176.184 177.584 -0.046 0.000 1.119 36 A CA -0.392 51.613 52.037 -0.053 0.000 0.670 36 A CB 1.873 20.846 19.000 -0.046 0.000 1.280 36 A HN -0.218 nan 8.150 nan 0.000 0.425 37 V N 0.756 120.653 119.914 -0.029 0.000 3.007 37 V HA 0.405 4.525 4.120 0.000 0.000 0.311 37 V C -0.775 175.311 176.094 -0.013 0.000 1.120 37 V CA -0.866 61.420 62.300 -0.023 0.000 0.980 37 V CB 1.951 33.762 31.823 -0.020 0.000 1.033 37 V HN 0.816 nan 8.190 nan 0.000 0.429 38 L N 2.721 123.937 121.223 -0.011 0.000 2.540 38 L HA 0.091 4.431 4.340 0.000 0.000 0.276 38 L C 1.362 178.231 176.870 -0.001 0.000 1.212 38 L CA 0.749 55.587 54.840 -0.004 0.000 0.893 38 L CB 0.574 42.631 42.059 -0.004 0.000 1.138 38 L HN 0.931 nan 8.230 nan 0.000 0.491 39 A N 3.264 126.086 122.820 0.003 0.000 2.190 39 A HA 0.073 4.393 4.320 0.000 0.000 0.226 39 A C 0.966 178.552 177.584 0.004 0.000 1.402 39 A CA -0.253 51.787 52.037 0.005 0.000 1.288 39 A CB -1.249 17.756 19.000 0.009 0.000 0.833 39 A HN 0.807 nan 8.150 nan 0.000 0.564 40 T N -1.018 113.538 114.554 0.002 0.000 2.946 40 T HA 0.024 4.374 4.350 0.000 0.000 0.312 40 T C 1.000 175.701 174.700 0.002 0.000 1.066 40 T CA 0.396 62.497 62.100 0.002 0.000 1.138 40 T CB 0.851 69.719 68.868 0.000 0.000 1.014 40 T HN 0.645 nan 8.240 nan 0.000 0.544 41 E N 1.218 121.420 120.200 0.003 0.000 2.267 41 E HA -0.176 4.174 4.350 0.000 0.000 0.197 41 E C 2.002 178.603 176.600 0.002 0.000 0.998 41 E CA 1.028 57.429 56.400 0.003 0.000 0.830 41 E CB -0.157 29.544 29.700 0.003 0.000 0.751 41 E HN 0.655 nan 8.360 nan 0.000 0.491 42 S N -0.577 115.123 115.700 0.001 0.000 2.603 42 S HA -0.019 4.451 4.470 0.000 0.000 0.229 42 S C 0.957 175.557 174.600 -0.000 0.000 0.972 42 S CA 0.945 59.145 58.200 0.000 0.000 0.935 42 S CB -0.068 63.132 63.200 -0.000 0.000 0.769 42 S HN 0.304 nan 8.310 nan 0.000 0.536 43 N N -0.272 118.428 118.700 0.000 0.000 2.218 43 N HA 0.331 5.071 4.740 0.000 0.000 0.224 43 N C 1.132 176.643 175.510 0.001 0.000 1.248 43 N CA -0.013 53.036 53.050 -0.001 0.000 0.875 43 N CB -0.066 38.420 38.487 -0.002 0.000 1.165 43 N HN 0.236 nan 8.380 nan 0.000 0.485 44 L N 0.475 121.699 121.223 0.002 0.000 2.191 44 L HA -0.039 4.301 4.340 0.000 0.000 0.212 44 L C 1.871 178.742 176.870 0.003 0.000 1.103 44 L CA 0.980 55.822 54.840 0.003 0.000 0.769 44 L CB -0.161 41.900 42.059 0.004 0.000 0.908 44 L HN 0.035 nan 8.230 nan 0.000 0.438 45 K N 0.527 120.928 120.400 0.002 0.000 2.076 45 K HA 0.035 4.355 4.320 0.000 0.000 0.204 45 K C 2.037 178.638 176.600 0.001 0.000 1.051 45 K CA 1.217 57.505 56.287 0.002 0.000 0.949 45 K CB -0.347 32.154 32.500 0.002 0.000 0.726 45 K HN 0.179 nan 8.250 nan 0.000 0.443 46 A N 0.598 123.418 122.820 0.001 0.000 2.248 46 A HA -0.075 4.245 4.320 0.000 0.000 0.210 46 A C 1.862 179.446 177.584 0.000 0.000 1.174 46 A CA 0.850 52.887 52.037 0.000 0.000 0.750 46 A CB -0.255 18.745 19.000 -0.001 0.000 0.780 46 A HN 0.163 nan 8.150 nan 0.000 0.478 47 L N -1.563 119.661 121.223 0.001 0.000 2.537 47 L HA 0.190 4.530 4.340 0.000 0.000 0.224 47 L C 1.856 178.728 176.870 0.003 0.000 1.065 47 L CA 0.768 55.610 54.840 0.002 0.000 0.860 47 L CB -0.138 41.922 42.059 0.002 0.000 1.086 47 L HN 0.189 nan 8.230 nan 0.000 0.482 48 E N 0.355 120.557 120.200 0.003 0.000 2.097 48 E HA -0.219 4.131 4.350 0.000 0.000 0.196 48 E C 2.021 178.623 176.600 0.004 0.000 1.000 48 E CA 1.527 57.929 56.400 0.004 0.000 0.804 48 E CB -0.308 29.394 29.700 0.003 0.000 0.740 48 E HN 0.542 nan 8.360 nan 0.000 0.454 49 A N 0.456 123.278 122.820 0.003 0.000 2.095 49 A HA 0.029 4.349 4.320 0.000 0.000 0.212 49 A C 2.108 179.694 177.584 0.003 0.000 1.162 49 A CA 0.231 52.270 52.037 0.003 0.000 0.753 49 A CB -0.029 18.972 19.000 0.003 0.000 0.840 49 A HN -0.016 nan 8.150 nan 0.000 0.468 50 R N -0.292 120.210 120.500 0.003 0.000 2.090 50 R HA -0.030 4.310 4.340 0.000 0.000 0.228 50 R C 1.774 178.076 176.300 0.004 0.000 1.110 50 R CA 1.020 57.121 56.100 0.003 0.000 0.973 50 R CB -0.256 30.044 30.300 0.001 0.000 0.869 50 R HN 0.411 nan 8.270 nan 0.000 0.440 51 I N 0.845 121.418 120.570 0.005 0.000 2.090 51 I HA -0.265 3.905 4.170 0.000 0.000 0.236 51 I C 2.326 178.448 176.117 0.007 0.000 1.064 51 I CA 1.538 62.842 61.300 0.006 0.000 1.324 51 I CB -0.847 37.156 38.000 0.006 0.000 1.044 51 I HN 0.156 nan 8.210 nan 0.000 0.399 52 R N 0.566 121.070 120.500 0.007 0.000 2.096 52 R HA -0.068 4.272 4.340 0.000 0.000 0.235 52 R C 1.801 178.106 176.300 0.009 0.000 1.127 52 R CA 1.401 57.506 56.100 0.008 0.000 0.968 52 R CB -0.337 29.967 30.300 0.007 0.000 0.861 52 R HN 0.343 nan 8.270 nan 0.000 0.440 53 A N 0.177 123.001 122.820 0.008 0.000 2.337 53 A HA 0.021 4.341 4.320 0.000 0.000 0.227 53 A C 1.446 179.036 177.584 0.009 0.000 1.259 53 A CA 0.119 52.161 52.037 0.008 0.000 0.870 53 A CB 0.229 19.233 19.000 0.006 0.000 0.927 53 A HN 0.196 nan 8.150 nan 0.000 0.497 54 Q N -1.663 118.143 119.800 0.010 0.000 2.185 54 Q HA 0.293 4.633 4.340 0.000 0.000 0.234 54 Q C 1.519 177.528 176.000 0.015 0.000 0.819 54 Q CA 0.731 56.540 55.803 0.011 0.000 0.961 54 Q CB 0.566 29.308 28.738 0.007 0.000 1.140 54 Q HN 0.572 nan 8.270 nan 0.000 0.492 55 A N 1.472 124.302 122.820 0.016 0.000 1.943 55 A HA -0.086 4.234 4.320 0.000 0.000 0.213 55 A C 1.918 179.516 177.584 0.023 0.000 1.181 55 A CA 1.162 53.211 52.037 0.020 0.000 0.653 55 A CB -0.129 18.881 19.000 0.016 0.000 0.833 55 A HN 0.293 nan 8.150 nan 0.000 0.451 56 K N -0.430 119.981 120.400 0.019 0.000 2.400 56 K HA 0.081 4.401 4.320 0.000 0.000 0.194 56 K C 1.737 178.351 176.600 0.023 0.000 1.033 56 K CA 0.575 56.874 56.287 0.019 0.000 1.021 56 K CB -0.114 32.394 32.500 0.014 0.000 0.808 56 K HN 0.301 nan 8.250 nan 0.000 0.505 57 R N 0.999 121.513 120.500 0.023 0.000 2.307 57 R HA 0.081 4.421 4.340 0.000 0.000 0.199 57 R C 0.941 177.262 176.300 0.036 0.000 1.000 57 R CA 0.545 56.659 56.100 0.025 0.000 1.023 57 R CB 0.093 30.404 30.300 0.018 0.000 0.908 57 R HN 0.347 nan 8.270 nan 0.000 0.473 58 L N -1.622 119.629 121.223 0.047 0.000 3.076 58 L HA 0.332 4.672 4.340 0.000 0.000 0.271 58 L C 1.156 178.078 176.870 0.088 0.000 1.152 58 L CA 0.045 54.934 54.840 0.081 0.000 0.996 58 L CB 0.536 42.641 42.059 0.077 0.000 1.453 58 L HN -0.004 nan 8.230 nan 0.000 0.571 59 A N 0.264 123.115 122.820 0.051 0.000 2.324 59 A HA 0.041 4.362 4.320 0.000 0.000 0.240 59 A C 1.268 178.866 177.584 0.023 0.000 1.347 59 A CA 0.989 53.046 52.037 0.032 0.000 1.036 59 A CB -0.367 18.646 19.000 0.022 0.000 0.917 59 A HN 0.511 nan 8.150 nan 0.000 0.519 60 E N -1.929 118.292 120.200 0.035 0.000 2.370 60 E HA 0.063 4.413 4.350 0.000 0.000 0.195 60 E C 1.483 178.108 176.600 0.042 0.000 1.001 60 E CA -0.157 56.258 56.400 0.026 0.000 1.531 60 E CB 0.080 29.793 29.700 0.021 0.000 2.982 60 E HN 0.442 nan 8.360 nan 0.000 1.057 61 R N 1.144 121.688 120.500 0.073 0.000 2.323 61 R HA 0.076 4.416 4.340 0.000 0.000 0.198 61 R C 1.778 178.195 176.300 0.194 0.000 0.988 61 R CA 0.741 56.905 56.100 0.108 0.000 1.041 61 R CB 0.247 30.607 30.300 0.100 0.000 0.926 61 R HN -0.066 nan 8.270 nan 0.000 0.476 62 K N -0.967 119.499 120.400 0.110 0.000 2.306 62 K HA 0.142 4.462 4.320 0.000 0.000 0.200 62 K C 1.532 178.064 176.600 -0.113 0.000 1.083 62 K CA 0.626 56.837 56.287 -0.127 0.000 0.959 62 K CB 0.213 32.465 32.500 -0.414 0.000 0.994 62 K HN 0.112 nan 8.250 nan 0.000 0.492 63 A N 1.020 123.809 122.820 -0.051 0.000 2.225 63 A HA -0.139 4.181 4.320 0.000 0.000 0.215 63 A C 1.693 179.265 177.584 -0.019 0.000 1.164 63 A CA 1.582 53.597 52.037 -0.038 0.000 0.710 63 A CB -0.282 18.706 19.000 -0.020 0.000 0.780 63 A HN 0.426 nan 8.150 nan 0.000 0.473 64 E N -0.369 119.830 120.200 -0.001 0.000 2.132 64 E HA 0.281 4.631 4.350 0.000 0.000 0.193 64 E C 1.713 178.320 176.600 0.012 0.000 0.951 64 E CA 0.939 57.345 56.400 0.011 0.000 0.843 64 E CB -0.341 29.376 29.700 0.027 0.000 0.807 64 E HN 0.310 nan 8.360 nan 0.000 0.467 65 A N 0.677 123.516 122.820 0.032 0.000 2.255 65 A HA -0.024 4.296 4.320 0.000 0.000 0.206 65 A C 1.752 179.338 177.584 0.003 0.000 1.193 65 A CA 1.025 53.086 52.037 0.041 0.000 0.794 65 A CB -0.660 18.409 19.000 0.114 0.000 0.794 65 A HN 0.360 nan 8.150 nan 0.000 0.481 66 E N -0.651 119.534 120.200 -0.026 0.000 2.299 66 E HA -0.075 4.275 4.350 0.000 0.000 0.193 66 E C 1.812 178.397 176.600 -0.026 0.000 0.998 66 E CA 0.438 56.815 56.400 -0.039 0.000 0.851 66 E CB 0.065 29.732 29.700 -0.056 0.000 0.795 66 E HN 0.378 nan 8.360 nan 0.000 0.492 67 R N 0.060 120.547 120.500 -0.021 0.000 2.119 67 R HA 0.131 4.471 4.340 0.000 0.000 0.222 67 R C 1.906 178.189 176.300 -0.029 0.000 1.088 67 R CA 0.544 56.630 56.100 -0.023 0.000 0.984 67 R CB -0.281 30.008 30.300 -0.019 0.000 0.884 67 R HN 0.220 nan 8.270 nan 0.000 0.447 68 L N 0.639 121.844 121.223 -0.029 0.000 2.642 68 L HA -0.098 4.242 4.340 0.000 0.000 0.236 68 L C 1.491 178.341 176.870 -0.033 0.000 1.169 68 L CA 1.159 55.972 54.840 -0.045 0.000 0.851 68 L CB -0.272 41.755 42.059 -0.053 0.000 0.968 68 L HN 0.125 nan 8.230 nan 0.000 0.453 69 K N -0.539 119.848 120.400 -0.022 0.000 2.370 69 K HA 0.014 4.334 4.320 0.000 0.000 0.194 69 K C 1.864 178.450 176.600 -0.022 0.000 1.070 69 K CA 0.301 56.578 56.287 -0.016 0.000 0.998 69 K CB 0.416 32.910 32.500 -0.011 0.000 0.911 69 K HN -0.024 nan 8.250 nan 0.000 0.533 70 E N 0.167 120.351 120.200 -0.026 0.000 2.072 70 E HA -0.068 4.282 4.350 0.000 0.000 0.190 70 E C 1.612 178.193 176.600 -0.032 0.000 0.982 70 E CA 1.184 57.568 56.400 -0.026 0.000 0.803 70 E CB 0.242 29.928 29.700 -0.024 0.000 0.755 70 E HN 0.401 nan 8.360 nan 0.000 0.453 71 I N -0.513 120.032 120.570 -0.043 0.000 4.592 71 I HA -0.022 4.148 4.170 0.000 0.000 0.329 71 I C 0.957 177.026 176.117 -0.081 0.000 1.309 71 I CA 0.075 61.340 61.300 -0.058 0.000 1.243 71 I CB 0.493 38.457 38.000 -0.060 0.000 1.241 71 I HN -0.057 nan 8.210 nan 0.000 0.434 72 L N 0.968 122.145 121.223 -0.075 0.000 2.599 72 L HA 0.069 4.409 4.340 0.000 0.000 0.230 72 L C 1.745 178.581 176.870 -0.056 0.000 1.141 72 L CA 1.174 55.962 54.840 -0.085 0.000 0.877 72 L CB -0.573 41.428 42.059 -0.096 0.000 1.009 72 L HN 0.359 nan 8.230 nan 0.000 0.447 73 E N 0.249 120.425 120.200 -0.041 0.000 2.228 73 E HA -0.034 4.316 4.350 0.000 0.000 0.197 73 E C 1.129 177.713 176.600 -0.027 0.000 0.909 73 E CA 0.149 56.535 56.400 -0.023 0.000 0.911 73 E CB 0.292 29.984 29.700 -0.012 0.000 0.887 73 E HN 0.178 nan 8.360 nan 0.000 0.481 74 N N 0.452 119.132 118.700 -0.033 0.000 2.654 74 N HA 0.082 4.822 4.740 0.000 0.000 0.204 74 N C -1.123 174.361 175.510 -0.044 0.000 1.446 74 N CA 0.373 53.404 53.050 -0.032 0.000 0.895 74 N CB 0.116 38.585 38.487 -0.030 0.000 1.132 74 N HN 0.043 nan 8.380 nan 0.000 0.462 75 L N -1.862 119.329 121.223 -0.053 0.000 2.700 75 L HA 0.248 4.588 4.340 0.000 0.000 0.255 75 L C 0.483 177.317 176.870 -0.060 0.000 0.933 75 L CA -0.497 54.302 54.840 -0.069 0.000 0.920 75 L CB 0.799 42.778 42.059 -0.132 0.000 1.472 75 L HN 0.087 nan 8.230 nan 0.000 0.426 76 T N 1.338 115.870 114.554 -0.038 0.000 4.536 76 T HA 0.604 4.954 4.350 0.000 0.000 0.337 76 T C -0.188 174.501 174.700 -0.018 0.000 1.148 76 T CA -0.217 61.874 62.100 -0.016 0.000 0.923 76 T CB 0.231 69.101 68.868 0.004 0.000 1.977 76 T HN 0.800 nan 8.240 nan 0.000 0.477 77 L N 1.454 122.694 121.223 0.029 0.000 3.679 77 L HA 0.236 4.576 4.340 0.000 0.000 0.250 77 L C -0.460 176.458 176.870 0.080 0.000 0.994 77 L CA -0.759 54.130 54.840 0.081 0.000 1.310 77 L CB 1.308 43.406 42.059 0.066 0.000 1.929 77 L HN 1.158 nan 8.230 nan 0.000 0.672 78 T N 1.830 116.436 114.554 0.086 0.000 2.871 78 T HA 0.274 4.624 4.350 0.000 0.000 0.296 78 T C 0.123 174.854 174.700 0.052 0.000 0.998 78 T CA -0.298 61.835 62.100 0.055 0.000 1.162 78 T CB 0.406 69.299 68.868 0.041 0.000 0.947 78 T HN 0.298 nan 8.240 nan 0.000 0.536 79 I N 5.200 125.798 120.570 0.046 0.000 2.503 79 I HA 0.295 4.465 4.170 0.000 0.000 0.277 79 I C -2.486 173.655 176.117 0.040 0.000 1.078 79 I CA -3.381 57.947 61.300 0.048 0.000 1.184 79 I CB 0.499 38.535 38.000 0.060 0.000 1.353 79 I HN 0.446 nan 8.210 nan 0.000 0.490 80 P HA 0.055 nan 4.420 nan 0.000 0.245 80 P C -0.442 176.871 177.300 0.023 0.000 1.670 80 P CA 0.462 63.573 63.100 0.017 0.000 1.146 80 P CB -0.076 31.626 31.700 0.004 0.000 1.954 81 V N 3.035 122.973 119.914 0.041 0.000 2.409 81 V HA 0.337 4.457 4.120 0.000 0.000 0.290 81 V C 0.957 177.105 176.094 0.090 0.000 1.017 81 V CA -0.997 61.342 62.300 0.063 0.000 0.841 81 V CB 1.637 33.507 31.823 0.079 0.000 1.003 81 V HN 0.246 nan 8.190 nan 0.000 0.426 82 R N 2.268 122.817 120.500 0.081 0.000 3.213 82 R HA 0.545 4.885 4.340 0.000 0.000 0.284 82 R C 0.146 176.618 176.300 0.287 0.000 1.096 82 R CA 0.730 56.876 56.100 0.076 0.000 1.168 82 R CB 0.335 30.467 30.300 -0.281 0.000 1.133 82 R HN 0.946 nan 8.270 nan 0.000 0.540 83 A N -1.000 122.056 122.820 0.393 0.000 2.547 83 A HA 0.501 4.821 4.320 0.000 0.000 0.297 83 A C 0.032 177.814 177.584 0.330 0.000 1.056 83 A CA -0.288 51.938 52.037 0.314 0.000 0.688 83 A CB 1.653 20.742 19.000 0.150 0.000 1.282 83 A HN 0.771 nan 8.150 nan 0.000 0.400 84 G N -0.155 108.708 108.800 0.106 0.000 2.535 84 G HA2 0.345 4.305 3.960 0.000 0.000 0.210 84 G HA3 0.345 4.305 3.960 0.000 0.000 0.210 84 G C 0.408 175.339 174.900 0.052 0.000 1.593 84 G CA 1.008 46.128 45.100 0.033 0.000 0.948 84 G HN 0.614 nan 8.290 nan 0.000 0.476 85 E N -1.212 118.999 120.200 0.018 0.000 2.665 85 E HA 0.171 4.521 4.350 0.000 0.000 0.225 85 E C 0.366 176.977 176.600 0.019 0.000 0.922 85 E CA 0.302 56.715 56.400 0.023 0.000 1.242 85 E CB 1.517 31.227 29.700 0.016 0.000 1.197 85 E HN 0.352 nan 8.360 nan 0.000 0.581 86 T N 0.047 114.610 114.554 0.014 0.000 3.647 86 T HA 0.170 4.520 4.350 0.000 0.000 0.307 86 T C -0.196 174.516 174.700 0.020 0.000 0.877 86 T CA -0.210 61.902 62.100 0.019 0.000 0.914 86 T CB 1.018 69.894 68.868 0.014 0.000 1.203 86 T HN -0.150 nan 8.240 nan 0.000 0.702 87 K N 1.159 121.565 120.400 0.009 0.000 2.525 87 K HA 0.559 4.879 4.320 0.000 0.000 0.254 87 K C -0.866 175.734 176.600 0.001 0.000 0.934 87 K CA -0.984 55.304 56.287 0.001 0.000 0.802 87 K CB 2.208 34.692 32.500 -0.027 0.000 1.295 87 K HN -0.055 nan 8.250 nan 0.000 0.433 88 I N 2.196 122.784 120.570 0.030 0.000 3.045 88 I HA -0.143 4.027 4.170 0.000 0.000 0.288 88 I C 1.132 177.276 176.117 0.044 0.000 1.238 88 I CA 0.716 62.057 61.300 0.068 0.000 1.396 88 I CB 0.130 38.178 38.000 0.080 0.000 1.355 88 I HN 0.746 nan 8.210 nan 0.000 0.601 89 Y N 2.652 122.965 120.300 0.021 0.000 2.519 89 Y HA 0.040 4.590 4.550 0.000 0.000 0.287 89 Y C 1.647 177.556 175.900 0.015 0.000 1.128 89 Y CA 0.834 58.943 58.100 0.016 0.000 1.282 89 Y CB 0.318 38.786 38.460 0.014 0.000 1.027 89 Y HN 0.693 nan 8.280 nan 0.000 0.551 90 G N -1.917 106.973 108.800 0.150 0.000 2.975 90 G HA2 0.287 4.247 3.960 0.000 0.000 0.159 90 G HA3 0.287 4.247 3.960 0.000 0.000 0.159 90 G C 0.153 175.082 174.900 0.048 0.000 1.525 90 G CA 0.258 45.413 45.100 0.091 0.000 1.075 90 G HN 0.027 nan 8.290 nan 0.000 0.574 91 S N -1.835 113.888 115.700 0.038 0.000 2.843 91 S HA 0.012 4.482 4.470 0.000 0.000 0.194 91 S C 0.005 174.617 174.600 0.019 0.000 0.785 91 S CA 0.046 58.258 58.200 0.020 0.000 1.333 91 S CB -0.519 62.686 63.200 0.008 0.000 1.290 91 S HN 1.186 nan 8.310 nan 0.000 0.563 92 V N 4.677 124.610 119.914 0.031 0.000 3.014 92 V HA -0.041 4.079 4.120 0.000 0.000 0.287 92 V C 0.982 177.089 176.094 0.022 0.000 1.114 92 V CA 1.805 64.124 62.300 0.031 0.000 1.259 92 V CB -0.566 31.282 31.823 0.042 0.000 0.794 92 V HN 0.706 nan 8.190 nan 0.000 0.438 93 T N 4.529 119.094 114.554 0.019 0.000 4.022 93 T HA 0.494 4.844 4.350 0.000 0.000 0.347 93 T C 1.433 176.149 174.700 0.027 0.000 1.227 93 T CA 0.313 62.422 62.100 0.016 0.000 0.898 93 T CB 0.241 69.117 68.868 0.012 0.000 2.033 93 T HN 1.296 nan 8.240 nan 0.000 0.525 94 A N 0.272 123.110 122.820 0.029 0.000 2.067 94 A HA 0.120 4.440 4.320 0.000 0.000 0.217 94 A C 2.369 179.985 177.584 0.054 0.000 1.156 94 A CA 0.792 52.858 52.037 0.048 0.000 0.683 94 A CB -0.723 18.305 19.000 0.047 0.000 0.808 94 A HN 0.769 nan 8.150 nan 0.000 0.455 95 K N 0.095 120.520 120.400 0.041 0.000 1.973 95 K HA -0.102 4.218 4.320 0.000 0.000 0.210 95 K C 1.177 177.801 176.600 0.040 0.000 1.045 95 K CA 1.357 57.667 56.287 0.040 0.000 0.937 95 K CB -0.298 32.220 32.500 0.030 0.000 0.721 95 K HN 0.291 nan 8.250 nan 0.000 0.438 96 D N 0.881 121.303 120.400 0.037 0.000 2.311 96 D HA -0.137 4.503 4.640 0.000 0.000 0.212 96 D C 1.738 178.065 176.300 0.043 0.000 0.972 96 D CA 0.883 54.905 54.000 0.038 0.000 0.887 96 D CB 0.075 40.898 40.800 0.038 0.000 0.915 96 D HN 0.166 nan 8.370 nan 0.000 0.497 97 I N 0.842 121.441 120.570 0.048 0.000 2.641 97 I HA -0.074 4.096 4.170 0.000 0.000 0.232 97 I C 2.586 178.734 176.117 0.051 0.000 1.060 97 I CA 0.513 61.846 61.300 0.054 0.000 1.417 97 I CB -1.467 36.570 38.000 0.063 0.000 1.227 97 I HN -0.136 nan 8.210 nan 0.000 0.434 98 A N 0.585 123.442 122.820 0.060 0.000 2.104 98 A HA -0.279 4.041 4.320 0.000 0.000 0.223 98 A C 2.215 179.822 177.584 0.039 0.000 1.164 98 A CA 2.127 54.197 52.037 0.054 0.000 0.659 98 A CB -0.881 18.171 19.000 0.087 0.000 0.808 98 A HN 0.641 nan 8.150 nan 0.000 0.465 99 E N -0.247 119.977 120.200 0.039 0.000 1.997 99 E HA -0.038 4.312 4.350 0.000 0.000 0.196 99 E C 2.040 178.657 176.600 0.029 0.000 0.990 99 E CA 0.853 57.272 56.400 0.032 0.000 0.845 99 E CB -0.302 29.416 29.700 0.030 0.000 0.795 99 E HN 0.451 nan 8.360 nan 0.000 0.479 100 A N 0.731 123.570 122.820 0.032 0.000 2.225 100 A HA -0.108 4.212 4.320 0.000 0.000 0.215 100 A C 1.944 179.558 177.584 0.050 0.000 1.164 100 A CA 0.640 52.696 52.037 0.032 0.000 0.710 100 A CB -0.468 18.550 19.000 0.030 0.000 0.780 100 A HN 0.408 nan 8.150 nan 0.000 0.473 101 L N -0.500 120.751 121.223 0.047 0.000 2.056 101 L HA -0.028 4.312 4.340 0.000 0.000 0.207 101 L C 2.433 179.329 176.870 0.043 0.000 1.078 101 L CA 2.460 57.328 54.840 0.047 0.000 0.749 101 L CB -0.815 41.252 42.059 0.014 0.000 0.901 101 L HN 0.314 nan 8.230 nan 0.000 0.433 102 S N -1.556 114.161 115.700 0.027 0.000 2.561 102 S HA 0.011 4.481 4.470 0.000 0.000 0.225 102 S C 1.955 176.571 174.600 0.028 0.000 0.977 102 S CA 0.427 58.640 58.200 0.022 0.000 0.926 102 S CB -0.079 63.129 63.200 0.014 0.000 0.769 102 S HN 0.477 nan 8.310 nan 0.000 0.533 103 R N -0.029 120.490 120.500 0.031 0.000 2.084 103 R HA 0.235 4.575 4.340 0.000 0.000 0.209 103 R C 2.333 178.626 176.300 -0.012 0.000 1.173 103 R CA 0.530 56.636 56.100 0.010 0.000 1.053 103 R CB -0.324 29.978 30.300 0.003 0.000 0.948 103 R HN 0.398 nan 8.270 nan 0.000 0.460 104 Q N -0.269 119.527 119.800 -0.007 0.000 2.439 104 Q HA -0.156 4.184 4.340 0.000 0.000 0.211 104 Q C 0.461 176.167 176.000 -0.489 0.000 0.978 104 Q CA 1.433 57.135 55.803 -0.169 0.000 0.897 104 Q CB 0.154 28.841 28.738 -0.086 0.000 0.956 104 Q HN 0.544 nan 8.270 nan 0.000 0.483 105 H N -3.304 115.759 119.070 -0.010 0.000 2.612 105 H HA 0.236 4.792 4.556 0.000 0.000 0.193 105 H C 0.804 176.124 175.328 -0.013 0.000 0.875 105 H CA 0.405 56.446 56.048 -0.012 0.000 0.923 105 H CB 1.160 30.914 29.762 -0.014 0.000 1.170 105 H HN 0.187 nan 8.280 nan 0.000 0.459 106 G N 0.553 109.423 108.800 0.118 0.000 2.240 106 G HA2 -0.114 3.846 3.960 0.000 0.000 0.181 106 G HA3 -0.114 3.846 3.960 0.000 0.000 0.181 106 G C -0.594 174.324 174.900 0.030 0.000 1.028 106 G CA -0.232 44.898 45.100 0.052 0.000 0.760 106 G HN 0.195 nan 8.290 nan 0.000 0.508 107 I N 2.425 123.009 120.570 0.024 0.000 2.519 107 I HA 0.594 4.764 4.170 0.000 0.000 0.287 107 I C 0.556 176.658 176.117 -0.025 0.000 1.047 107 I CA -0.140 61.151 61.300 -0.016 0.000 1.381 107 I CB 1.150 39.119 38.000 -0.052 0.000 1.417 107 I HN 0.062 nan 8.210 nan 0.000 0.540 108 T N 8.710 123.245 114.554 -0.032 0.000 2.749 108 T HA 0.571 4.921 4.350 0.000 0.000 0.295 108 T C -0.053 174.617 174.700 -0.050 0.000 0.936 108 T CA -0.218 61.868 62.100 -0.023 0.000 1.060 108 T CB -0.007 68.858 68.868 -0.007 0.000 0.904 108 T HN 0.495 nan 8.240 nan 0.000 0.500 109 I N -0.455 120.097 120.570 -0.029 0.000 3.093 109 I HA 0.690 4.860 4.170 0.000 0.000 0.308 109 I C -1.530 174.642 176.117 0.091 0.000 1.303 109 I CA -1.225 60.054 61.300 -0.036 0.000 0.975 109 I CB 2.255 40.157 38.000 -0.164 0.000 1.286 109 I HN 0.302 nan 8.210 nan 0.000 0.459 110 D N 3.500 124.050 120.400 0.250 0.000 2.392 110 D HA 0.565 5.205 4.640 0.000 0.000 0.246 110 D C -2.132 174.289 176.300 0.202 0.000 1.013 110 D CA -1.453 52.673 54.000 0.211 0.000 0.993 110 D CB 1.632 42.548 40.800 0.194 0.000 1.219 110 D HN 0.432 nan 8.370 nan 0.000 0.538 111 P HA 0.196 nan 4.420 nan 0.000 0.266 111 P C 0.143 177.459 177.300 0.026 0.000 1.381 111 P CA 0.156 63.297 63.100 0.068 0.000 0.940 111 P CB 0.705 32.431 31.700 0.044 0.000 1.435 112 K N -0.667 119.729 120.400 -0.007 0.000 2.631 112 K HA 0.230 4.550 4.320 0.000 0.000 0.200 112 K C 1.757 178.261 176.600 -0.161 0.000 1.481 112 K CA -0.090 56.161 56.287 -0.060 0.000 1.087 112 K CB 0.076 32.547 32.500 -0.048 0.000 1.502 112 K HN -0.050 nan 8.250 nan 0.000 0.560 113 R N 1.599 121.934 120.500 -0.276 0.000 2.159 113 R HA 0.035 4.375 4.340 0.000 0.000 0.237 113 R C 1.250 176.991 176.300 -0.931 0.000 1.131 113 R CA 0.249 55.953 56.100 -0.659 0.000 0.982 113 R CB -0.618 29.121 30.300 -0.935 0.000 0.868 113 R HN 0.170 nan 8.270 nan 0.000 0.453 114 L N 2.148 123.065 121.223 -0.510 0.000 2.477 114 L HA 0.074 4.414 4.340 0.000 0.000 0.272 114 L C 0.237 177.060 176.870 -0.077 0.000 1.157 114 L CA -0.150 54.648 54.840 -0.070 0.000 0.889 114 L CB 0.600 42.786 42.059 0.213 0.000 1.158 114 L HN 0.067 nan 8.230 nan 0.000 0.473 115 A N 6.756 129.555 122.820 -0.035 0.000 3.051 115 A HA 0.334 4.654 4.320 0.000 0.000 0.275 115 A C -0.423 177.156 177.584 -0.008 0.000 1.900 115 A CA 0.126 52.145 52.037 -0.029 0.000 1.496 115 A CB -0.789 18.209 19.000 -0.003 0.000 1.013 115 A HN 0.566 nan 8.150 nan 0.000 0.611 116 L N 0.200 121.413 121.223 -0.017 0.000 2.540 116 L HA 0.679 5.019 4.340 0.000 0.000 0.256 116 L C 0.081 176.938 176.870 -0.021 0.000 1.001 116 L CA 0.029 54.860 54.840 -0.014 0.000 0.843 116 L CB 2.022 44.081 42.059 0.000 0.000 1.436 116 L HN 0.550 nan 8.230 nan 0.000 0.410 117 E N 0.294 120.479 120.200 -0.023 0.000 2.624 117 E HA 0.185 4.535 4.350 0.000 0.000 0.192 117 E C -0.290 176.295 176.600 -0.024 0.000 0.961 117 E CA -0.232 56.154 56.400 -0.023 0.000 1.632 117 E CB -0.071 29.614 29.700 -0.025 0.000 2.082 117 E HN 0.319 nan 8.360 nan 0.000 1.040 118 K N 1.710 122.091 120.400 -0.032 0.000 2.202 118 K HA 0.272 4.592 4.320 0.000 0.000 0.264 118 K C -2.039 174.542 176.600 -0.033 0.000 1.010 118 K CA -1.885 54.381 56.287 -0.036 0.000 0.940 118 K CB 0.333 32.802 32.500 -0.051 0.000 0.983 118 K HN -0.106 nan 8.250 nan 0.000 0.475 119 P HA 0.129 nan 4.420 nan 0.000 0.271 119 P C -0.688 176.594 177.300 -0.031 0.000 1.380 119 P CA 0.061 63.146 63.100 -0.025 0.000 0.992 119 P CB 0.015 31.703 31.700 -0.021 0.000 1.230 120 I N 3.545 124.097 120.570 -0.029 0.000 2.662 120 I HA -0.060 4.110 4.170 0.000 0.000 0.285 120 I C 1.132 177.240 176.117 -0.014 0.000 1.161 120 I CA 0.898 62.180 61.300 -0.031 0.000 1.415 120 I CB 0.119 38.111 38.000 -0.015 0.000 1.385 120 I HN 0.276 nan 8.210 nan 0.000 0.552 121 K N 6.449 126.839 120.400 -0.016 0.000 3.306 121 K HA 0.294 4.614 4.320 0.000 0.000 0.169 121 K C -1.035 175.567 176.600 0.003 0.000 1.110 121 K CA -0.281 56.002 56.287 -0.007 0.000 0.783 121 K CB 0.563 33.052 32.500 -0.019 0.000 0.958 121 K HN 0.678 nan 8.250 nan 0.000 0.581 122 E N 2.166 122.384 120.200 0.030 0.000 2.478 122 E HA 0.105 4.455 4.350 0.000 0.000 0.293 122 E C -1.723 174.947 176.600 0.117 0.000 1.011 122 E CA -0.674 55.763 56.400 0.062 0.000 0.834 122 E CB 1.149 30.887 29.700 0.062 0.000 1.226 122 E HN 0.278 nan 8.360 nan 0.000 0.419 123 L N 3.295 124.585 121.223 0.112 0.000 2.380 123 L HA 0.707 5.047 4.340 0.000 0.000 0.273 123 L C 0.097 177.056 176.870 0.149 0.000 1.138 123 L CA 0.933 55.845 54.840 0.120 0.000 0.832 123 L CB 0.564 42.672 42.059 0.083 0.000 1.124 123 L HN 0.766 nan 8.230 nan 0.000 0.454 124 G N 4.126 113.009 108.800 0.138 0.000 2.358 124 G HA2 0.174 4.134 3.960 0.000 0.000 0.301 124 G HA3 0.174 4.134 3.960 0.000 0.000 0.301 124 G C -1.774 172.988 174.900 -0.230 0.000 1.539 124 G CA -0.737 44.317 45.100 -0.076 0.000 0.893 124 G HN 0.601 nan 8.290 nan 0.000 0.636 125 E N 0.298 120.208 120.200 -0.484 0.000 2.277 125 E HA 0.754 5.104 4.350 0.000 0.000 0.274 125 E C -1.134 175.001 176.600 -0.775 0.000 1.022 125 E CA -0.393 55.785 56.400 -0.369 0.000 0.853 125 E CB 1.881 31.466 29.700 -0.191 0.000 1.086 125 E HN 0.555 nan 8.360 nan 0.000 0.397 126 Y N -0.058 120.251 120.300 0.015 0.000 3.097 126 Y HA 0.517 5.067 4.550 0.000 0.000 0.291 126 Y C -0.696 175.213 175.900 0.014 0.000 1.799 126 Y CA -1.084 57.024 58.100 0.014 0.000 1.074 126 Y CB 1.405 39.874 38.460 0.015 0.000 1.789 126 Y HN 0.262 nan 8.280 nan 0.000 0.446 127 V N 2.340 122.383 119.914 0.216 0.000 2.524 127 V HA 0.408 4.528 4.120 0.000 0.000 0.297 127 V C -0.644 175.508 176.094 0.096 0.000 1.035 127 V CA -0.649 61.720 62.300 0.116 0.000 0.867 127 V CB 1.284 33.154 31.823 0.079 0.000 1.004 127 V HN 0.487 nan 8.190 nan 0.000 0.426 128 L N 3.054 124.326 121.223 0.083 0.000 2.578 128 L HA 0.832 5.172 4.340 0.000 0.000 0.259 128 L C 0.364 177.275 176.870 0.069 0.000 1.082 128 L CA -0.342 54.540 54.840 0.069 0.000 0.843 128 L CB 2.232 44.336 42.059 0.075 0.000 1.535 128 L HN 0.645 nan 8.230 nan 0.000 0.510 129 T N -1.761 112.840 114.554 0.079 0.000 2.816 129 T HA 0.478 4.828 4.350 0.000 0.000 0.299 129 T C -1.842 172.950 174.700 0.154 0.000 1.230 129 T CA -0.545 61.613 62.100 0.097 0.000 1.007 129 T CB 2.103 71.008 68.868 0.062 0.000 1.289 129 T HN 0.419 nan 8.240 nan 0.000 0.508 130 Y N 0.234 120.542 120.300 0.013 0.000 2.588 130 Y HA 0.521 5.071 4.550 0.000 0.000 0.343 130 Y C -1.178 174.732 175.900 0.016 0.000 1.065 130 Y CA -0.999 57.109 58.100 0.013 0.000 1.038 130 Y CB 1.702 40.170 38.460 0.014 0.000 1.297 130 Y HN 0.351 nan 8.280 nan 0.000 0.467 131 K N 5.596 125.714 120.400 -0.470 0.000 2.526 131 K HA 0.257 4.577 4.320 0.000 0.000 0.214 131 K C -2.609 173.933 176.600 -0.097 0.000 1.088 131 K CA -1.560 54.594 56.287 -0.221 0.000 1.058 131 K CB 1.224 33.574 32.500 -0.250 0.000 1.653 131 K HN 0.454 nan 8.250 nan 0.000 0.521 132 P HA -0.045 nan 4.420 nan 0.000 0.200 132 P C -0.047 177.340 177.300 0.146 0.000 1.204 132 P CA 0.567 63.824 63.100 0.262 0.000 0.886 132 P CB 0.058 31.940 31.700 0.303 0.000 0.718 133 H N 0.705 119.820 119.070 0.076 0.000 2.782 133 H HA 0.218 4.774 4.556 0.000 0.000 0.285 133 H C -1.768 173.578 175.328 0.030 0.000 1.093 133 H CA -1.866 54.207 56.048 0.042 0.000 1.410 133 H CB 0.473 30.257 29.762 0.035 0.000 1.439 133 H HN -0.014 nan 8.280 nan 0.000 0.469 134 P HA -0.110 nan 4.420 nan 0.000 0.242 134 P C 0.263 177.569 177.300 0.010 0.000 1.198 134 P CA 1.010 64.076 63.100 -0.056 0.000 0.756 134 P CB 0.054 31.687 31.700 -0.111 0.000 0.911 135 E N -1.317 118.971 120.200 0.146 0.000 2.601 135 E HA 0.112 4.462 4.350 0.000 0.000 0.219 135 E C -0.198 176.530 176.600 0.214 0.000 0.964 135 E CA 0.071 56.597 56.400 0.209 0.000 1.050 135 E CB 0.514 30.363 29.700 0.249 0.000 1.068 135 E HN -0.116 nan 8.360 nan 0.000 0.496 136 V N 2.227 122.287 119.914 0.243 0.000 2.786 136 V HA 0.314 4.434 4.120 0.000 0.000 0.326 136 V C -2.519 173.645 176.094 0.117 0.000 1.185 136 V CA -1.364 61.007 62.300 0.118 0.000 1.355 136 V CB 0.410 32.246 31.823 0.022 0.000 1.275 136 V HN 0.107 nan 8.190 nan 0.000 0.611 137 P HA 0.266 nan 4.420 nan 0.000 0.270 137 P C -0.404 176.950 177.300 0.090 0.000 1.221 137 P CA 0.446 63.608 63.100 0.104 0.000 0.788 137 P CB 0.840 32.582 31.700 0.070 0.000 0.904 138 I N 0.246 120.880 120.570 0.107 0.000 2.647 138 I HA 0.261 4.431 4.170 0.000 0.000 0.295 138 I C -0.277 175.884 176.117 0.074 0.000 1.078 138 I CA -0.990 60.354 61.300 0.074 0.000 1.048 138 I CB 2.166 40.199 38.000 0.055 0.000 1.239 138 I HN 0.084 nan 8.210 nan 0.000 0.421 139 Q N 4.043 123.871 119.800 0.048 0.000 2.337 139 Q HA 0.422 4.762 4.340 0.000 0.000 0.255 139 Q C -1.022 174.999 176.000 0.034 0.000 0.997 139 Q CA -0.261 55.570 55.803 0.046 0.000 0.925 139 Q CB 1.224 29.984 28.738 0.036 0.000 1.212 139 Q HN 0.392 nan 8.270 nan 0.000 0.436 140 L N 3.834 125.084 121.223 0.045 0.000 2.272 140 L HA 0.307 4.647 4.340 0.000 0.000 0.284 140 L C -0.756 176.139 176.870 0.041 0.000 1.045 140 L CA -0.196 54.661 54.840 0.029 0.000 0.842 140 L CB 0.375 42.453 42.059 0.031 0.000 1.224 140 L HN 0.412 nan 8.230 nan 0.000 0.430 141 K N 4.162 124.579 120.400 0.029 0.000 2.402 141 K HA 0.141 4.461 4.320 0.000 0.000 0.279 141 K C 0.403 177.033 176.600 0.051 0.000 1.082 141 K CA -0.292 56.019 56.287 0.040 0.000 1.080 141 K CB 0.162 32.673 32.500 0.018 0.000 0.899 141 K HN 0.484 nan 8.250 nan 0.000 0.469 142 V N 1.686 121.654 119.914 0.089 0.000 4.133 142 V HA -0.088 4.032 4.120 0.000 0.000 0.282 142 V C 1.026 177.165 176.094 0.075 0.000 0.965 142 V CA 0.202 62.567 62.300 0.108 0.000 0.988 142 V CB 0.441 32.385 31.823 0.202 0.000 1.195 142 V HN 0.941 nan 8.190 nan 0.000 0.445 143 S N -1.894 113.857 115.700 0.085 0.000 4.266 143 S HA 0.005 4.475 4.470 0.000 0.000 0.071 143 S C -0.612 174.025 174.600 0.061 0.000 0.860 143 S CA -0.277 57.952 58.200 0.048 0.000 0.847 143 S CB -0.685 62.537 63.200 0.037 0.000 0.824 143 S HN 0.641 nan 8.310 nan 0.000 0.757 144 V N 2.859 122.831 119.914 0.098 0.000 1.983 144 V HA 0.102 4.222 4.120 0.000 0.000 0.237 144 V C 1.472 177.610 176.094 0.074 0.000 1.601 144 V CA 0.167 62.527 62.300 0.100 0.000 1.566 144 V CB -1.159 30.750 31.823 0.145 0.000 1.557 144 V HN 0.541 nan 8.190 nan 0.000 0.500 145 V N 0.000 119.944 119.914 0.049 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 62.320 62.300 0.034 0.000 1.235 145 V CB 0.000 31.837 31.823 0.023 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556