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 2fzf_1_A DATA FIRST_RESID 10 DATA SEQUENCE GLPIEKMADF SLEELLGMAI KAEIGAREFY KSLAEKIKIE ALKEKINWLA DATA SEQUENCE EEEKKHEALL RKLYSQMFPG KEVVFPKEHI GPELQPVARE LEKVQDIIDL DATA SEQUENCE IRWAMKAEEI AAEFYLKLEE MVKEEEKKRL MRYLADMERG HYYTLRAEYE DATA SEQUENCE LLLNWEMY 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.843 174.900 -0.095 0.000 0.946 10 G CA 0.000 44.996 45.100 -0.173 0.000 0.502 11 L N 3.086 124.261 121.223 -0.080 0.000 2.307 11 L HA 0.452 4.793 4.340 0.001 0.000 0.282 11 L C -1.910 174.987 176.870 0.044 0.000 1.051 11 L CA -1.819 53.022 54.840 0.001 0.000 0.804 11 L CB 1.916 44.000 42.059 0.042 0.000 1.197 11 L HN 0.303 nan 8.230 nan 0.000 0.431 12 P HA -0.025 nan 4.420 nan 0.000 0.269 12 P C 0.872 178.209 177.300 0.062 0.000 1.209 12 P CA -0.257 62.871 63.100 0.048 0.000 0.776 12 P CB 1.310 33.031 31.700 0.035 0.000 0.876 13 I N 2.260 122.864 120.570 0.057 0.000 2.300 13 I HA -0.290 3.881 4.170 0.001 0.000 0.252 13 I C 2.272 178.409 176.117 0.033 0.000 1.119 13 I CA 1.766 63.100 61.300 0.057 0.000 1.384 13 I CB -0.777 37.243 38.000 0.034 0.000 1.062 13 I HN 0.418 nan 8.210 nan 0.000 0.426 14 E N 1.521 121.738 120.200 0.029 0.000 2.097 14 E HA -0.255 4.096 4.350 0.001 0.000 0.196 14 E C 1.558 178.181 176.600 0.040 0.000 1.000 14 E CA 1.667 58.080 56.400 0.023 0.000 0.804 14 E CB -0.338 29.374 29.700 0.019 0.000 0.740 14 E HN 0.631 nan 8.360 nan 0.000 0.454 15 K N -0.267 120.174 120.400 0.070 0.000 3.100 15 K HA 0.125 4.446 4.320 0.001 0.000 0.256 15 K C 0.966 177.686 176.600 0.199 0.000 1.146 15 K CA 0.025 56.377 56.287 0.108 0.000 1.233 15 K CB -0.004 32.565 32.500 0.116 0.000 1.226 15 K HN 0.142 nan 8.250 nan 0.000 0.442 16 M N 0.257 119.938 119.600 0.134 0.000 2.447 16 M HA 0.037 4.517 4.480 0.001 0.000 0.264 16 M C 1.929 178.345 176.300 0.192 0.000 1.095 16 M CA 0.706 56.099 55.300 0.154 0.000 1.125 16 M CB 0.143 32.718 32.600 -0.042 0.000 1.389 16 M HN 0.592 nan 8.290 nan 0.000 0.459 17 A N -0.130 122.748 122.820 0.098 0.000 2.172 17 A HA -0.139 4.181 4.320 0.001 0.000 0.216 17 A C 1.441 179.039 177.584 0.024 0.000 1.154 17 A CA 1.228 53.296 52.037 0.052 0.000 0.701 17 A CB -0.540 18.468 19.000 0.013 0.000 0.789 17 A HN 0.368 nan 8.150 nan 0.000 0.465 18 D N -1.232 119.174 120.400 0.009 0.000 2.363 18 D HA 0.106 4.747 4.640 0.001 0.000 0.226 18 D C -0.524 175.422 176.300 -0.590 0.000 1.020 18 D CA 0.665 54.490 54.000 -0.293 0.000 0.892 18 D CB 0.040 40.580 40.800 -0.433 0.000 0.900 18 D HN 0.417 nan 8.370 nan 0.000 0.531 19 F N -0.357 119.597 119.950 0.006 0.000 2.620 19 F HA 0.238 4.766 4.527 0.001 0.000 0.320 19 F C 0.877 176.681 175.800 0.006 0.000 1.069 19 F CA -1.271 56.737 58.000 0.013 0.000 0.953 19 F CB 1.017 40.040 39.000 0.039 0.000 1.322 19 F HN -0.359 nan 8.300 nan 0.000 0.479 20 S N 1.530 117.346 115.700 0.194 0.000 2.661 20 S HA 0.264 4.735 4.470 0.001 0.000 0.265 20 S C 0.850 175.515 174.600 0.108 0.000 1.225 20 S CA -0.747 57.514 58.200 0.102 0.000 0.986 20 S CB 0.771 63.997 63.200 0.043 0.000 1.008 20 S HN 0.757 nan 8.310 nan 0.000 0.565 21 L N 1.002 122.279 121.223 0.091 0.000 2.093 21 L HA -0.089 4.252 4.340 0.001 0.000 0.208 21 L C 2.558 179.485 176.870 0.094 0.000 1.085 21 L CA 2.166 57.081 54.840 0.125 0.000 0.755 21 L CB -1.369 40.803 42.059 0.188 0.000 0.904 21 L HN 0.965 nan 8.230 nan 0.000 0.435 22 E N -0.433 119.699 120.200 -0.112 0.000 2.107 22 E HA -0.252 4.098 4.350 0.001 0.000 0.191 22 E C 1.732 178.321 176.600 -0.018 0.000 0.982 22 E CA 1.014 57.172 56.400 -0.404 0.000 0.809 22 E CB -0.406 28.670 29.700 -1.039 0.000 0.756 22 E HN 0.601 nan 8.360 nan 0.000 0.459 23 E N 1.038 121.252 120.200 0.022 0.000 2.077 23 E HA -0.098 4.253 4.350 0.001 0.000 0.193 23 E C 2.377 179.042 176.600 0.109 0.000 0.989 23 E CA 0.820 57.278 56.400 0.097 0.000 0.800 23 E CB -0.063 29.767 29.700 0.216 0.000 0.746 23 E HN 0.235 nan 8.360 nan 0.000 0.452 24 L N 0.592 121.903 121.223 0.146 0.000 1.994 24 L HA -0.215 4.126 4.340 0.001 0.000 0.208 24 L C 2.547 179.582 176.870 0.276 0.000 1.071 24 L CA 0.973 55.938 54.840 0.207 0.000 0.745 24 L CB -0.477 41.688 42.059 0.176 0.000 0.892 24 L HN 0.194 nan 8.230 nan 0.000 0.431 25 L N -0.259 121.126 121.223 0.270 0.000 2.081 25 L HA -0.201 4.139 4.340 0.001 0.000 0.212 25 L C 2.621 179.649 176.870 0.263 0.000 1.080 25 L CA 1.410 56.451 54.840 0.335 0.000 0.754 25 L CB -1.107 41.212 42.059 0.434 0.000 0.893 25 L HN 0.370 nan 8.230 nan 0.000 0.433 26 G N -0.684 108.214 108.800 0.164 0.000 2.418 26 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 26 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 26 G C 1.633 176.656 174.900 0.205 0.000 1.158 26 G CA 0.572 45.656 45.100 -0.027 0.000 0.771 26 G HN 0.188 nan 8.290 nan 0.000 0.545 27 M N 0.743 120.424 119.600 0.135 0.000 2.080 27 M HA -0.047 4.433 4.480 0.001 0.000 0.260 27 M C 3.099 179.373 176.300 -0.044 0.000 1.068 27 M CA 1.456 56.782 55.300 0.043 0.000 1.109 27 M CB -0.327 32.246 32.600 -0.044 0.000 1.342 27 M HN 0.329 nan 8.290 nan 0.000 0.405 28 A N 0.920 123.727 122.820 -0.022 0.000 1.873 28 A HA -0.197 4.124 4.320 0.001 0.000 0.218 28 A C 2.036 179.665 177.584 0.075 0.000 1.193 28 A CA 1.811 53.817 52.037 -0.052 0.000 0.629 28 A CB -1.078 18.056 19.000 0.224 0.000 0.826 28 A HN 0.478 nan 8.150 nan 0.000 0.447 29 I N -0.674 120.003 120.570 0.178 0.000 2.151 29 I HA -0.317 3.853 4.170 0.001 0.000 0.243 29 I C 2.595 178.788 176.117 0.126 0.000 1.080 29 I CA 2.088 63.511 61.300 0.205 0.000 1.339 29 I CB -0.367 37.817 38.000 0.307 0.000 1.039 29 I HN 0.389 nan 8.210 nan 0.000 0.409 30 K N 1.081 121.560 120.400 0.132 0.000 2.063 30 K HA -0.211 4.110 4.320 0.001 0.000 0.208 30 K C 2.204 178.721 176.600 -0.140 0.000 1.048 30 K CA 1.608 57.831 56.287 -0.107 0.000 0.928 30 K CB -0.135 32.312 32.500 -0.088 0.000 0.713 30 K HN 0.330 nan 8.250 nan 0.000 0.442 31 A N 0.755 123.495 122.820 -0.134 0.000 1.902 31 A HA -0.175 4.146 4.320 0.001 0.000 0.217 31 A C 1.936 179.462 177.584 -0.098 0.000 1.181 31 A CA 1.792 53.719 52.037 -0.184 0.000 0.623 31 A CB -0.493 18.346 19.000 -0.268 0.000 0.818 31 A HN 0.367 nan 8.150 nan 0.000 0.443 32 E N -0.170 120.026 120.200 -0.008 0.000 2.204 32 E HA -0.057 4.294 4.350 0.001 0.000 0.194 32 E C 1.726 178.339 176.600 0.021 0.000 0.989 32 E CA 0.780 57.222 56.400 0.069 0.000 0.824 32 E CB -0.250 29.550 29.700 0.167 0.000 0.756 32 E HN 0.696 nan 8.360 nan 0.000 0.477 33 I N -0.674 119.881 120.570 -0.026 0.000 2.233 33 I HA -0.141 4.029 4.170 0.001 0.000 0.243 33 I C 2.278 178.351 176.117 -0.073 0.000 1.093 33 I CA 1.191 62.458 61.300 -0.054 0.000 1.380 33 I CB -0.423 37.513 38.000 -0.106 0.000 1.067 33 I HN 0.201 nan 8.210 nan 0.000 0.413 34 G N 0.286 109.018 108.800 -0.113 0.000 2.443 34 G HA2 -0.136 3.824 3.960 0.001 0.000 0.219 34 G HA3 -0.136 3.824 3.960 0.001 0.000 0.219 34 G C 1.822 176.669 174.900 -0.088 0.000 1.131 34 G CA 0.758 45.785 45.100 -0.122 0.000 0.775 34 G HN 0.468 nan 8.290 nan 0.000 0.547 35 A N 0.938 123.706 122.820 -0.087 0.000 1.845 35 A HA -0.007 4.313 4.320 0.001 0.000 0.215 35 A C 2.303 179.890 177.584 0.005 0.000 1.195 35 A CA 1.793 53.780 52.037 -0.084 0.000 0.616 35 A CB -0.608 18.385 19.000 -0.012 0.000 0.832 35 A HN 0.295 nan 8.150 nan 0.000 0.443 36 R N 0.466 120.998 120.500 0.053 0.000 2.113 36 R HA -0.248 4.092 4.340 0.001 0.000 0.244 36 R C 2.130 178.453 176.300 0.039 0.000 1.142 36 R CA 2.229 58.371 56.100 0.071 0.000 0.953 36 R CB -0.378 29.933 30.300 0.018 0.000 0.860 36 R HN 0.852 nan 8.270 nan 0.000 0.438 37 E N -1.014 119.188 120.200 0.003 0.000 2.427 37 E HA -0.156 4.194 4.350 0.001 0.000 0.196 37 E C 1.776 178.361 176.600 -0.024 0.000 1.028 37 E CA 0.557 56.947 56.400 -0.018 0.000 0.864 37 E CB -0.400 29.281 29.700 -0.032 0.000 0.813 37 E HN 0.484 nan 8.360 nan 0.000 0.514 38 F N 0.759 120.608 119.950 -0.168 0.000 2.149 38 F HA -0.042 4.485 4.527 0.001 0.000 0.294 38 F C 1.651 177.349 175.800 -0.171 0.000 1.095 38 F CA 1.072 58.932 58.000 -0.234 0.000 1.276 38 F CB -0.091 38.668 39.000 -0.402 0.000 1.023 38 F HN -0.124 nan 8.300 nan 0.000 0.480 39 Y N 0.375 120.496 120.300 -0.298 0.000 2.242 39 Y HA -0.159 4.392 4.550 0.001 0.000 0.291 39 Y C 2.400 178.132 175.900 -0.279 0.000 1.137 39 Y CA 0.648 58.529 58.100 -0.364 0.000 1.181 39 Y CB -0.293 38.081 38.460 -0.143 0.000 0.989 39 Y HN -0.120 nan 8.280 nan 0.000 0.527 40 K N 0.202 120.583 120.400 -0.032 0.000 2.103 40 K HA -0.135 4.185 4.320 0.001 0.000 0.207 40 K C 2.014 178.557 176.600 -0.095 0.000 1.048 40 K CA 1.510 57.765 56.287 -0.053 0.000 0.930 40 K CB -0.362 32.113 32.500 -0.040 0.000 0.716 40 K HN 0.224 nan 8.250 nan 0.000 0.444 41 S N 1.138 116.746 115.700 -0.153 0.000 2.425 41 S HA 0.048 4.519 4.470 0.001 0.000 0.225 41 S C 1.914 176.401 174.600 -0.187 0.000 1.024 41 S CA 0.151 58.261 58.200 -0.151 0.000 0.951 41 S CB 0.085 63.197 63.200 -0.146 0.000 0.796 41 S HN 0.189 nan 8.310 nan 0.000 0.498 42 L N 1.483 122.522 121.223 -0.306 0.000 1.976 42 L HA -0.145 4.196 4.340 0.001 0.000 0.209 42 L C 2.760 179.546 176.870 -0.141 0.000 1.071 42 L CA 1.635 56.306 54.840 -0.282 0.000 0.746 42 L CB -0.808 41.000 42.059 -0.419 0.000 0.890 42 L HN 0.369 nan 8.230 nan 0.000 0.432 43 A N -0.382 122.374 122.820 -0.107 0.000 1.883 43 A HA -0.312 4.008 4.320 0.001 0.000 0.217 43 A C 1.980 179.529 177.584 -0.057 0.000 1.186 43 A CA 2.052 54.051 52.037 -0.064 0.000 0.624 43 A CB -0.701 18.270 19.000 -0.047 0.000 0.822 43 A HN 0.490 nan 8.150 nan 0.000 0.444 44 E N 0.012 120.174 120.200 -0.063 0.000 2.169 44 E HA -0.168 4.183 4.350 0.001 0.000 0.202 44 E C 0.215 176.788 176.600 -0.046 0.000 1.016 44 E CA 1.505 57.874 56.400 -0.051 0.000 0.817 44 E CB -0.097 29.569 29.700 -0.056 0.000 0.736 44 E HN 0.623 nan 8.360 nan 0.000 0.462 45 K N -0.276 120.089 120.400 -0.058 0.000 2.414 45 K HA 0.272 4.592 4.320 0.001 0.000 0.251 45 K C -0.301 176.269 176.600 -0.051 0.000 1.037 45 K CA -0.225 56.033 56.287 -0.049 0.000 0.980 45 K CB 1.491 33.961 32.500 -0.051 0.000 1.280 45 K HN -0.004 nan 8.250 nan 0.000 0.451 46 I N 0.750 121.295 120.570 -0.042 0.000 4.643 46 I HA -0.067 4.103 4.170 0.001 0.000 0.299 46 I C -0.153 175.941 176.117 -0.038 0.000 1.128 46 I CA 0.014 61.285 61.300 -0.049 0.000 1.368 46 I CB 0.157 38.127 38.000 -0.050 0.000 1.763 46 I HN 0.439 nan 8.210 nan 0.000 0.472 47 K N 1.325 121.712 120.400 -0.021 0.000 3.209 47 K HA -0.107 4.213 4.320 0.001 0.000 0.289 47 K C -0.274 176.329 176.600 0.006 0.000 1.191 47 K CA 0.711 56.995 56.287 -0.004 0.000 0.851 47 K CB -1.582 30.918 32.500 0.001 0.000 1.242 47 K HN 0.402 nan 8.250 nan 0.000 0.480 48 I N 1.855 122.421 120.570 -0.007 0.000 2.555 48 I HA 0.042 4.212 4.170 0.001 0.000 0.275 48 I C 0.522 176.649 176.117 0.017 0.000 1.082 48 I CA -0.618 60.687 61.300 0.008 0.000 1.167 48 I CB 0.986 38.954 38.000 -0.052 0.000 1.312 48 I HN 0.151 nan 8.210 nan 0.000 0.493 49 E N 4.804 125.023 120.200 0.031 0.000 2.847 49 E HA 0.120 4.470 4.350 0.001 0.000 0.290 49 E C 0.665 177.284 176.600 0.032 0.000 1.103 49 E CA 0.334 56.750 56.400 0.027 0.000 1.173 49 E CB 0.067 29.784 29.700 0.028 0.000 1.045 49 E HN 0.763 nan 8.360 nan 0.000 0.461 50 A N 1.658 124.493 122.820 0.024 0.000 1.920 50 A HA -0.048 4.273 4.320 0.001 0.000 0.204 50 A C 1.182 178.774 177.584 0.014 0.000 1.850 50 A CA 0.112 52.165 52.037 0.026 0.000 1.593 50 A CB -0.573 18.459 19.000 0.054 0.000 1.470 50 A HN 0.311 nan 8.150 nan 0.000 0.377 51 L N 1.212 122.434 121.223 -0.000 0.000 2.131 51 L HA 0.189 4.530 4.340 0.001 0.000 0.206 51 L C 2.080 178.943 176.870 -0.011 0.000 1.087 51 L CA 2.821 57.653 54.840 -0.014 0.000 0.767 51 L CB -0.469 41.556 42.059 -0.056 0.000 0.917 51 L HN 0.505 nan 8.230 nan 0.000 0.441 52 K N -0.848 119.543 120.400 -0.015 0.000 2.211 52 K HA -0.202 4.119 4.320 0.001 0.000 0.204 52 K C 1.940 178.541 176.600 0.001 0.000 1.047 52 K CA 1.203 57.481 56.287 -0.014 0.000 0.935 52 K CB 0.013 32.504 32.500 -0.014 0.000 0.728 52 K HN 0.329 nan 8.250 nan 0.000 0.452 53 E N 1.020 121.227 120.200 0.013 0.000 2.015 53 E HA -0.147 4.203 4.350 0.001 0.000 0.191 53 E C 1.904 178.539 176.600 0.059 0.000 0.991 53 E CA 1.251 57.670 56.400 0.030 0.000 0.802 53 E CB 0.062 29.773 29.700 0.018 0.000 0.759 53 E HN 0.110 nan 8.360 nan 0.000 0.447 54 K N 0.820 121.246 120.400 0.044 0.000 2.009 54 K HA -0.078 4.243 4.320 0.001 0.000 0.210 54 K C 2.019 178.656 176.600 0.062 0.000 1.049 54 K CA 0.735 57.066 56.287 0.074 0.000 0.929 54 K CB -0.504 32.022 32.500 0.043 0.000 0.714 54 K HN 0.145 nan 8.250 nan 0.000 0.440 55 I N 1.612 122.180 120.570 -0.003 0.000 2.454 55 I HA -0.227 3.944 4.170 0.001 0.000 0.254 55 I C 1.520 177.574 176.117 -0.105 0.000 1.156 55 I CA 1.228 62.479 61.300 -0.082 0.000 1.433 55 I CB -0.975 36.998 38.000 -0.046 0.000 1.082 55 I HN 0.234 nan 8.210 nan 0.000 0.432 56 N N -0.345 118.341 118.700 -0.023 0.000 2.207 56 N HA -0.188 4.552 4.740 0.001 0.000 0.182 56 N C 1.730 177.236 175.510 -0.008 0.000 1.020 56 N CA 0.846 53.884 53.050 -0.019 0.000 0.858 56 N CB -0.259 38.237 38.487 0.015 0.000 0.991 56 N HN 0.464 nan 8.380 nan 0.000 0.427 57 W N 1.990 123.227 121.300 -0.105 0.000 2.388 57 W HA 0.038 4.699 4.660 0.001 0.000 0.294 57 W C 2.024 178.456 176.519 -0.144 0.000 1.212 57 W CA 0.622 57.914 57.345 -0.089 0.000 1.271 57 W CB -0.472 28.956 29.460 -0.054 0.000 1.126 57 W HN -0.011 nan 8.180 nan 0.000 0.535 58 L N 0.655 121.753 121.223 -0.209 0.000 2.093 58 L HA -0.099 4.242 4.340 0.001 0.000 0.208 58 L C 2.501 178.958 176.870 -0.689 0.000 1.085 58 L CA 1.725 56.214 54.840 -0.584 0.000 0.755 58 L CB -0.799 40.948 42.059 -0.521 0.000 0.904 58 L HN 0.071 nan 8.230 nan 0.000 0.435 59 A N -0.354 122.184 122.820 -0.470 0.000 1.930 59 A HA -0.214 4.106 4.320 0.001 0.000 0.217 59 A C 2.045 179.467 177.584 -0.270 0.000 1.175 59 A CA 1.631 53.501 52.037 -0.279 0.000 0.627 59 A CB -0.418 18.514 19.000 -0.114 0.000 0.815 59 A HN 0.552 nan 8.150 nan 0.000 0.443 60 E N -0.391 119.624 120.200 -0.309 0.000 2.028 60 E HA -0.174 4.177 4.350 0.001 0.000 0.191 60 E C 1.988 178.369 176.600 -0.365 0.000 0.988 60 E CA 0.995 57.228 56.400 -0.278 0.000 0.799 60 E CB -0.215 29.340 29.700 -0.241 0.000 0.755 60 E HN 0.508 nan 8.360 nan 0.000 0.447 61 E N 1.065 120.911 120.200 -0.590 0.000 2.086 61 E HA -0.217 4.134 4.350 0.001 0.000 0.200 61 E C 1.600 177.904 176.600 -0.492 0.000 1.012 61 E CA 1.234 57.295 56.400 -0.565 0.000 0.812 61 E CB -0.101 29.108 29.700 -0.818 0.000 0.743 61 E HN 0.374 nan 8.360 nan 0.000 0.453 62 E N 0.056 119.905 120.200 -0.585 0.000 2.494 62 E HA -0.026 4.324 4.350 0.001 0.000 0.193 62 E C 1.585 177.930 176.600 -0.426 0.000 1.074 62 E CA -0.037 55.894 56.400 -0.782 0.000 0.867 62 E CB 0.164 29.597 29.700 -0.446 0.000 0.924 62 E HN 0.151 nan 8.360 nan 0.000 0.502 63 K N 1.027 121.268 120.400 -0.265 0.000 2.103 63 K HA -0.117 4.204 4.320 0.001 0.000 0.204 63 K C 2.034 178.603 176.600 -0.051 0.000 1.052 63 K CA 1.021 57.237 56.287 -0.118 0.000 0.945 63 K CB 0.053 32.495 32.500 -0.096 0.000 0.722 63 K HN 0.039 nan 8.250 nan 0.000 0.443 64 K N -0.155 120.217 120.400 -0.046 0.000 2.432 64 K HA -0.056 4.265 4.320 0.001 0.000 0.196 64 K C 1.213 177.923 176.600 0.184 0.000 1.038 64 K CA 0.923 57.246 56.287 0.060 0.000 0.986 64 K CB -0.047 32.498 32.500 0.076 0.000 0.782 64 K HN 0.070 nan 8.250 nan 0.000 0.485 65 H N 1.884 120.989 119.070 0.058 0.000 2.353 65 H HA -0.080 4.477 4.556 0.001 0.000 0.300 65 H C 1.878 177.252 175.328 0.075 0.000 1.090 65 H CA 1.638 57.730 56.048 0.074 0.000 1.327 65 H CB -0.186 29.631 29.762 0.092 0.000 1.383 65 H HN 0.476 nan 8.280 nan 0.000 0.508 66 E N 0.319 120.639 120.200 0.199 0.000 2.017 66 E HA -0.166 4.184 4.350 0.001 0.000 0.193 66 E C 2.349 179.018 176.600 0.114 0.000 0.997 66 E CA 1.037 57.520 56.400 0.139 0.000 0.804 66 E CB -0.048 29.707 29.700 0.092 0.000 0.757 66 E HN 0.399 nan 8.360 nan 0.000 0.448 67 A N 1.102 123.977 122.820 0.091 0.000 1.978 67 A HA -0.171 4.149 4.320 0.001 0.000 0.220 67 A C 2.221 179.851 177.584 0.077 0.000 1.170 67 A CA 1.145 53.225 52.037 0.072 0.000 0.636 67 A CB -0.624 18.408 19.000 0.052 0.000 0.810 67 A HN 0.317 nan 8.150 nan 0.000 0.448 68 L N -1.011 120.266 121.223 0.089 0.000 2.056 68 L HA -0.149 4.191 4.340 0.001 0.000 0.207 68 L C 2.548 179.466 176.870 0.079 0.000 1.078 68 L CA 1.056 55.937 54.840 0.068 0.000 0.749 68 L CB -0.515 41.583 42.059 0.065 0.000 0.901 68 L HN 0.391 nan 8.230 nan 0.000 0.433 69 L N -0.686 120.602 121.223 0.109 0.000 2.072 69 L HA -0.139 4.202 4.340 0.001 0.000 0.205 69 L C 2.832 179.806 176.870 0.173 0.000 1.079 69 L CA 0.982 55.910 54.840 0.148 0.000 0.752 69 L CB -0.446 41.723 42.059 0.184 0.000 0.906 69 L HN 0.220 nan 8.230 nan 0.000 0.436 70 R N 0.196 120.778 120.500 0.136 0.000 2.120 70 R HA -0.199 4.142 4.340 0.001 0.000 0.234 70 R C 2.168 178.552 176.300 0.140 0.000 1.123 70 R CA 1.147 57.318 56.100 0.118 0.000 0.975 70 R CB -0.309 30.035 30.300 0.073 0.000 0.866 70 R HN 0.351 nan 8.270 nan 0.000 0.446 71 K N 1.352 121.819 120.400 0.112 0.000 2.031 71 K HA -0.063 4.258 4.320 0.001 0.000 0.205 71 K C 2.146 178.810 176.600 0.105 0.000 1.049 71 K CA 0.735 57.076 56.287 0.090 0.000 0.939 71 K CB -0.043 32.489 32.500 0.054 0.000 0.717 71 K HN 0.103 nan 8.250 nan 0.000 0.438 72 L N 0.334 121.626 121.223 0.114 0.000 1.994 72 L HA -0.219 4.122 4.340 0.001 0.000 0.208 72 L C 2.333 179.296 176.870 0.154 0.000 1.071 72 L CA 1.593 56.492 54.840 0.097 0.000 0.745 72 L CB -0.463 41.656 42.059 0.099 0.000 0.892 72 L HN 0.308 nan 8.230 nan 0.000 0.431 73 Y N -0.288 120.091 120.300 0.133 0.000 2.241 73 Y HA -0.318 4.232 4.550 0.001 0.000 0.286 73 Y C 2.862 178.899 175.900 0.229 0.000 1.166 73 Y CA 1.830 60.085 58.100 0.258 0.000 1.203 73 Y CB -0.266 38.314 38.460 0.200 0.000 0.977 73 Y HN 0.217 nan 8.280 nan 0.000 0.529 74 S N -0.865 115.047 115.700 0.353 0.000 2.414 74 S HA -0.139 4.332 4.470 0.001 0.000 0.227 74 S C 1.819 176.474 174.600 0.092 0.000 1.022 74 S CA 1.108 59.448 58.200 0.233 0.000 0.958 74 S CB -0.124 63.169 63.200 0.156 0.000 0.797 74 S HN 0.664 nan 8.310 nan 0.000 0.493 75 Q N -0.531 119.289 119.800 0.033 0.000 2.172 75 Q HA 0.075 4.416 4.340 0.001 0.000 0.200 75 Q C 1.647 177.545 176.000 -0.170 0.000 0.964 75 Q CA 1.120 56.894 55.803 -0.049 0.000 0.855 75 Q CB -0.063 28.651 28.738 -0.041 0.000 0.918 75 Q HN 0.422 nan 8.270 nan 0.000 0.444 76 M N -1.100 118.300 119.600 -0.334 0.000 2.414 76 M HA 0.138 4.618 4.480 0.001 0.000 0.251 76 M C -0.641 174.979 176.300 -1.133 0.000 1.116 76 M CA 0.495 55.348 55.300 -0.745 0.000 1.056 76 M CB 0.976 32.999 32.600 -0.961 0.000 1.388 76 M HN -0.043 nan 8.290 nan 0.000 0.487 77 F N 0.792 120.665 119.950 -0.128 0.000 2.566 77 F HA 0.418 4.945 4.527 0.001 0.000 0.347 77 F C -2.258 173.547 175.800 0.009 0.000 1.515 77 F CA -2.732 55.199 58.000 -0.114 0.000 1.103 77 F CB -0.140 38.673 39.000 -0.312 0.000 1.385 77 F HN -0.065 nan 8.300 nan 0.000 0.560 78 P HA 0.141 nan 4.420 nan 0.000 0.261 78 P C 0.977 178.339 177.300 0.103 0.000 1.183 78 P CA 1.435 64.587 63.100 0.088 0.000 0.761 78 P CB 1.261 32.980 31.700 0.032 0.000 0.785 79 G N 2.552 111.417 108.800 0.107 0.000 2.299 79 G HA2 -0.204 3.757 3.960 0.001 0.000 0.237 79 G HA3 -0.204 3.757 3.960 0.001 0.000 0.237 79 G C 0.282 175.244 174.900 0.104 0.000 1.027 79 G CA -0.153 45.000 45.100 0.088 0.000 0.619 79 G HN 0.589 nan 8.290 nan 0.000 0.513 80 K N 1.926 122.420 120.400 0.156 0.000 2.258 80 K HA 0.388 4.709 4.320 0.001 0.000 0.284 80 K C 0.441 177.148 176.600 0.178 0.000 1.051 80 K CA -0.303 56.080 56.287 0.159 0.000 0.923 80 K CB 0.899 33.504 32.500 0.176 0.000 1.046 80 K HN 0.363 nan 8.250 nan 0.000 0.474 81 E N 1.553 121.794 120.200 0.068 0.000 2.383 81 E HA 0.051 4.402 4.350 0.001 0.000 0.264 81 E C -0.081 176.424 176.600 -0.160 0.000 1.050 81 E CA -0.374 56.008 56.400 -0.029 0.000 0.896 81 E CB 0.832 30.511 29.700 -0.035 0.000 0.982 81 E HN 0.174 nan 8.360 nan 0.000 0.424 82 V N 2.232 121.882 119.914 -0.440 0.000 2.673 82 V HA 0.007 4.128 4.120 0.001 0.000 0.303 82 V C 0.443 176.138 176.094 -0.664 0.000 1.046 82 V CA -0.029 61.735 62.300 -0.894 0.000 1.126 82 V CB 1.094 32.309 31.823 -1.014 0.000 0.934 82 V HN 0.392 nan 8.190 nan 0.000 0.487 83 V N 6.443 125.983 119.914 -0.623 0.000 2.448 83 V HA 0.591 4.712 4.120 0.001 0.000 0.295 83 V C -0.906 174.868 176.094 -0.534 0.000 1.025 83 V CA -0.509 61.538 62.300 -0.422 0.000 0.859 83 V CB 1.382 33.113 31.823 -0.153 0.000 0.988 83 V HN 0.629 nan 8.190 nan 0.000 0.431 84 F N 8.445 128.381 119.950 -0.022 0.000 2.361 84 F HA 0.583 5.111 4.527 0.001 0.000 0.364 84 F C -1.534 174.274 175.800 0.014 0.000 1.120 84 F CA -1.989 56.003 58.000 -0.014 0.000 1.102 84 F CB 1.225 40.205 39.000 -0.033 0.000 1.183 84 F HN 0.430 nan 8.300 nan 0.000 0.476 85 P HA 0.179 nan 4.420 nan 0.000 0.274 85 P C -0.117 177.271 177.300 0.146 0.000 1.231 85 P CA -0.430 62.766 63.100 0.159 0.000 0.790 85 P CB 1.508 33.320 31.700 0.187 0.000 0.951 86 K N -0.014 120.466 120.400 0.134 0.000 2.057 86 K HA -0.056 4.265 4.320 0.001 0.000 0.206 86 K C 1.081 177.737 176.600 0.092 0.000 1.050 86 K CA 1.126 57.473 56.287 0.101 0.000 0.935 86 K CB -0.070 32.477 32.500 0.078 0.000 0.715 86 K HN 0.506 nan 8.250 nan 0.000 0.439 87 E N 1.049 121.315 120.200 0.110 0.000 2.391 87 E HA 0.078 4.429 4.350 0.001 0.000 0.255 87 E C -0.338 176.250 176.600 -0.021 0.000 1.187 87 E CA 0.093 56.515 56.400 0.037 0.000 0.941 87 E CB 0.852 30.679 29.700 0.213 0.000 1.010 87 E HN 0.359 nan 8.360 nan 0.000 0.458 88 H N -2.216 116.798 119.070 -0.092 0.000 3.085 88 H HA 0.393 4.950 4.556 0.001 0.000 0.356 88 H C -1.139 174.118 175.328 -0.118 0.000 1.178 88 H CA -0.786 55.170 56.048 -0.153 0.000 1.214 88 H CB 0.234 29.917 29.762 -0.131 0.000 1.881 88 H HN 0.162 nan 8.280 nan 0.000 0.538 89 I N 2.706 123.313 120.570 0.062 0.000 2.428 89 I HA 0.522 4.692 4.170 0.001 0.000 0.289 89 I C 1.447 177.625 176.117 0.102 0.000 1.019 89 I CA 1.442 62.790 61.300 0.080 0.000 1.351 89 I CB 0.422 38.510 38.000 0.147 0.000 1.412 89 I HN 1.141 nan 8.210 nan 0.000 0.513 90 G N 8.082 116.943 108.800 0.101 0.000 2.860 90 G HA2 -0.118 3.842 3.960 0.001 0.000 0.553 90 G HA3 -0.118 3.842 3.960 0.001 0.000 0.553 90 G C -2.735 172.229 174.900 0.107 0.000 1.439 90 G CA -1.012 44.132 45.100 0.074 0.000 0.879 90 G HN 0.526 nan 8.290 nan 0.000 0.545 91 P HA 0.243 nan 4.420 nan 0.000 0.268 91 P C -0.427 176.755 177.300 -0.195 0.000 1.204 91 P CA 0.242 63.348 63.100 0.010 0.000 0.768 91 P CB 1.140 32.934 31.700 0.157 0.000 0.842 92 E N 3.888 123.905 120.200 -0.304 0.000 2.035 92 E HA 0.242 4.592 4.350 0.001 0.000 0.271 92 E C -0.481 175.865 176.600 -0.423 0.000 0.953 92 E CA -0.664 55.447 56.400 -0.482 0.000 0.777 92 E CB 0.049 29.331 29.700 -0.696 0.000 1.104 92 E HN 0.403 nan 8.360 nan 0.000 0.408 93 L N 4.145 125.087 121.223 -0.468 0.000 2.477 93 L HA 0.096 4.437 4.340 0.001 0.000 0.272 93 L C 0.322 176.984 176.870 -0.346 0.000 1.157 93 L CA -0.060 54.427 54.840 -0.589 0.000 0.889 93 L CB 0.455 41.926 42.059 -0.979 0.000 1.158 93 L HN 0.539 nan 8.230 nan 0.000 0.473 94 Q N 5.508 125.163 119.800 -0.240 0.000 2.214 94 Q HA 0.401 4.741 4.340 0.001 0.000 0.251 94 Q C -2.220 173.816 176.000 0.061 0.000 0.936 94 Q CA -1.740 54.002 55.803 -0.102 0.000 0.894 94 Q CB 1.164 29.832 28.738 -0.117 0.000 1.252 94 Q HN 0.278 nan 8.270 nan 0.000 0.448 95 P HA 0.000 nan 4.420 nan 0.000 0.268 95 P C -0.856 176.455 177.300 0.019 0.000 1.204 95 P CA -0.061 63.063 63.100 0.039 0.000 0.768 95 P CB 0.516 32.206 31.700 -0.018 0.000 0.842 96 V N 2.896 122.801 119.914 -0.016 0.000 2.405 96 V HA 0.257 4.378 4.120 0.001 0.000 0.264 96 V C 1.490 177.558 176.094 -0.043 0.000 1.048 96 V CA 0.420 62.703 62.300 -0.029 0.000 0.966 96 V CB 0.023 31.801 31.823 -0.076 0.000 1.015 96 V HN 0.745 nan 8.190 nan 0.000 0.477 97 A N 5.345 128.148 122.820 -0.029 0.000 2.167 97 A HA 0.220 4.541 4.320 0.001 0.000 0.208 97 A C 1.227 178.797 177.584 -0.024 0.000 1.198 97 A CA -0.168 51.852 52.037 -0.029 0.000 0.863 97 A CB 0.138 19.122 19.000 -0.027 0.000 0.904 97 A HN 0.822 nan 8.150 nan 0.000 0.484 98 R N 0.752 121.241 120.500 -0.019 0.000 2.738 98 R HA 0.427 4.768 4.340 0.001 0.000 0.275 98 R C -0.952 175.340 176.300 -0.014 0.000 1.121 98 R CA -0.373 55.719 56.100 -0.014 0.000 1.207 98 R CB 0.244 30.540 30.300 -0.008 0.000 1.141 98 R HN 0.247 nan 8.270 nan 0.000 0.571 99 E N 1.089 121.283 120.200 -0.010 0.000 2.197 99 E HA 0.192 4.543 4.350 0.001 0.000 0.281 99 E C -0.657 175.939 176.600 -0.006 0.000 0.995 99 E CA -0.604 55.790 56.400 -0.010 0.000 0.808 99 E CB 1.445 31.141 29.700 -0.007 0.000 1.093 99 E HN 0.338 nan 8.360 nan 0.000 0.394 100 L N 3.557 124.773 121.223 -0.011 0.000 2.325 100 L HA 0.081 4.422 4.340 0.001 0.000 0.284 100 L C 0.939 177.805 176.870 -0.006 0.000 1.089 100 L CA 0.231 55.065 54.840 -0.009 0.000 0.836 100 L CB 0.214 42.261 42.059 -0.021 0.000 1.184 100 L HN 0.637 nan 8.230 nan 0.000 0.444 101 E N 2.522 122.723 120.200 0.002 0.000 2.166 101 E HA 0.018 4.369 4.350 0.001 0.000 0.192 101 E C -0.155 176.451 176.600 0.010 0.000 0.967 101 E CA 0.549 56.954 56.400 0.008 0.000 0.840 101 E CB 0.392 30.100 29.700 0.013 0.000 0.795 101 E HN 0.554 nan 8.360 nan 0.000 0.470 102 K N -0.510 119.895 120.400 0.008 0.000 2.444 102 K HA 0.407 4.727 4.320 0.001 0.000 0.252 102 K C 0.591 177.181 176.600 -0.017 0.000 0.993 102 K CA -0.643 55.649 56.287 0.008 0.000 0.847 102 K CB 1.892 34.405 32.500 0.022 0.000 1.340 102 K HN -0.277 nan 8.250 nan 0.000 0.446 103 V N 0.438 120.333 119.914 -0.031 0.000 2.490 103 V HA -0.223 3.897 4.120 0.001 0.000 0.250 103 V C 2.425 178.488 176.094 -0.051 0.000 1.061 103 V CA 1.871 64.110 62.300 -0.101 0.000 1.064 103 V CB -0.784 30.963 31.823 -0.128 0.000 0.670 103 V HN 0.831 nan 8.190 nan 0.000 0.461 104 Q N 0.836 120.635 119.800 -0.001 0.000 2.096 104 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 104 Q C 1.791 177.821 176.000 0.050 0.000 0.982 104 Q CA 2.079 57.902 55.803 0.033 0.000 0.850 104 Q CB -0.519 28.249 28.738 0.049 0.000 0.901 104 Q HN 0.638 nan 8.270 nan 0.000 0.422 105 D N -0.405 120.017 120.400 0.037 0.000 2.144 105 D HA -0.142 4.499 4.640 0.001 0.000 0.199 105 D C 1.700 178.032 176.300 0.053 0.000 0.984 105 D CA 1.060 55.090 54.000 0.050 0.000 0.834 105 D CB -0.086 40.732 40.800 0.030 0.000 0.955 105 D HN 0.318 nan 8.370 nan 0.000 0.465 106 I N 0.970 121.546 120.570 0.011 0.000 2.315 106 I HA -0.165 4.005 4.170 0.001 0.000 0.248 106 I C 2.336 178.487 176.117 0.056 0.000 1.117 106 I CA 0.529 61.829 61.300 0.001 0.000 1.404 106 I CB -0.825 37.118 38.000 -0.095 0.000 1.071 106 I HN 0.004 nan 8.210 nan 0.000 0.419 107 I N 1.331 121.940 120.570 0.065 0.000 2.127 107 I HA -0.273 3.898 4.170 0.001 0.000 0.241 107 I C 2.294 178.526 176.117 0.193 0.000 1.075 107 I CA 1.571 62.967 61.300 0.159 0.000 1.334 107 I CB -1.347 36.739 38.000 0.143 0.000 1.040 107 I HN 0.198 nan 8.210 nan 0.000 0.405 108 D N 0.940 121.438 120.400 0.164 0.000 2.103 108 D HA -0.175 4.466 4.640 0.001 0.000 0.190 108 D C 2.322 178.783 176.300 0.267 0.000 0.997 108 D CA 0.990 55.108 54.000 0.197 0.000 0.833 108 D CB -0.378 40.554 40.800 0.221 0.000 0.961 108 D HN 0.087 nan 8.370 nan 0.000 0.447 109 L N 0.773 122.154 121.223 0.263 0.000 2.079 109 L HA -0.142 4.199 4.340 0.001 0.000 0.210 109 L C 2.254 179.326 176.870 0.336 0.000 1.081 109 L CA 1.077 56.117 54.840 0.333 0.000 0.752 109 L CB -0.780 41.441 42.059 0.269 0.000 0.896 109 L HN 0.143 nan 8.230 nan 0.000 0.433 110 I N -1.036 119.668 120.570 0.223 0.000 2.500 110 I HA -0.190 3.980 4.170 0.001 0.000 0.252 110 I C 2.614 178.764 176.117 0.056 0.000 1.142 110 I CA 0.749 62.163 61.300 0.190 0.000 1.451 110 I CB -0.813 37.291 38.000 0.173 0.000 1.093 110 I HN 0.303 nan 8.210 nan 0.000 0.430 111 R N -0.058 120.395 120.500 -0.078 0.000 2.081 111 R HA -0.203 4.138 4.340 0.001 0.000 0.235 111 R C 2.319 178.451 176.300 -0.281 0.000 1.131 111 R CA 1.786 57.653 56.100 -0.389 0.000 0.960 111 R CB -0.229 29.785 30.300 -0.477 0.000 0.856 111 R HN 0.287 nan 8.270 nan 0.000 0.436 112 W N -0.026 121.225 121.300 -0.081 0.000 2.402 112 W HA -0.046 4.614 4.660 0.001 0.000 0.286 112 W C 2.328 178.772 176.519 -0.125 0.000 1.221 112 W CA 0.976 58.257 57.345 -0.108 0.000 1.257 112 W CB -0.073 29.306 29.460 -0.135 0.000 1.120 112 W HN 0.243 nan 8.180 nan 0.000 0.551 113 A N 0.718 123.638 122.820 0.166 0.000 1.898 113 A HA -0.225 4.096 4.320 0.001 0.000 0.216 113 A C 1.951 179.644 177.584 0.182 0.000 1.181 113 A CA 2.052 54.189 52.037 0.166 0.000 0.620 113 A CB -1.006 18.259 19.000 0.442 0.000 0.819 113 A HN 0.406 nan 8.150 nan 0.000 0.442 114 M N -1.723 117.961 119.600 0.139 0.000 2.319 114 M HA 0.039 4.519 4.480 0.001 0.000 0.265 114 M C 1.823 178.253 176.300 0.217 0.000 1.068 114 M CA 2.182 57.602 55.300 0.201 0.000 1.118 114 M CB -0.350 32.279 32.600 0.047 0.000 1.395 114 M HN 0.134 nan 8.290 nan 0.000 0.435 115 K N 1.632 122.068 120.400 0.060 0.000 2.025 115 K HA 0.074 4.395 4.320 0.001 0.000 0.207 115 K C 2.130 178.744 176.600 0.024 0.000 1.049 115 K CA 1.885 58.167 56.287 -0.007 0.000 0.933 115 K CB -0.615 31.820 32.500 -0.109 0.000 0.714 115 K HN 0.392 nan 8.250 nan 0.000 0.438 116 A N 1.001 123.852 122.820 0.053 0.000 1.933 116 A HA -0.140 4.181 4.320 0.001 0.000 0.218 116 A C 1.833 179.431 177.584 0.022 0.000 1.175 116 A CA 1.697 53.736 52.037 0.004 0.000 0.628 116 A CB -0.475 18.479 19.000 -0.078 0.000 0.814 116 A HN 0.369 nan 8.150 nan 0.000 0.444 117 E N -0.315 119.948 120.200 0.105 0.000 2.208 117 E HA -0.160 4.190 4.350 0.001 0.000 0.193 117 E C 1.873 178.495 176.600 0.037 0.000 0.988 117 E CA 1.034 57.527 56.400 0.155 0.000 0.828 117 E CB -0.269 29.607 29.700 0.292 0.000 0.763 117 E HN 0.876 nan 8.360 nan 0.000 0.478 118 E N 0.762 120.917 120.200 -0.074 0.000 2.017 118 E HA -0.177 4.174 4.350 0.001 0.000 0.193 118 E C 2.009 178.509 176.600 -0.168 0.000 0.997 118 E CA 0.887 57.092 56.400 -0.325 0.000 0.804 118 E CB -0.019 29.440 29.700 -0.401 0.000 0.757 118 E HN 0.065 nan 8.360 nan 0.000 0.448 119 I N 1.404 121.918 120.570 -0.093 0.000 2.361 119 I HA -0.213 3.958 4.170 0.001 0.000 0.251 119 I C 2.331 178.428 176.117 -0.034 0.000 1.133 119 I CA 1.238 62.510 61.300 -0.047 0.000 1.413 119 I CB -0.447 37.540 38.000 -0.022 0.000 1.073 119 I HN 0.206 nan 8.210 nan 0.000 0.424 120 A N 0.304 123.084 122.820 -0.068 0.000 1.873 120 A HA -0.108 4.212 4.320 0.001 0.000 0.215 120 A C 2.540 180.106 177.584 -0.030 0.000 1.186 120 A CA 1.804 53.760 52.037 -0.136 0.000 0.616 120 A CB -1.099 17.869 19.000 -0.054 0.000 0.823 120 A HN 0.383 nan 8.150 nan 0.000 0.442 121 A N -0.335 122.533 122.820 0.080 0.000 1.902 121 A HA -0.181 4.139 4.320 0.001 0.000 0.217 121 A C 2.021 179.670 177.584 0.110 0.000 1.181 121 A CA 1.841 53.970 52.037 0.153 0.000 0.623 121 A CB -0.566 18.480 19.000 0.076 0.000 0.818 121 A HN 0.683 nan 8.150 nan 0.000 0.443 122 E N -1.541 118.679 120.200 0.035 0.000 2.204 122 E HA -0.188 4.163 4.350 0.001 0.000 0.195 122 E C 1.640 178.270 176.600 0.050 0.000 0.990 122 E CA 1.091 57.505 56.400 0.023 0.000 0.821 122 E CB -0.233 29.456 29.700 -0.018 0.000 0.750 122 E HN 0.615 nan 8.360 nan 0.000 0.477 123 F N 0.064 119.942 119.950 -0.121 0.000 2.098 123 F HA -0.175 4.352 4.527 0.001 0.000 0.294 123 F C 1.545 177.281 175.800 -0.107 0.000 1.107 123 F CA 1.396 59.290 58.000 -0.177 0.000 1.234 123 F CB -0.369 38.425 39.000 -0.344 0.000 1.002 123 F HN 0.044 nan 8.300 nan 0.000 0.472 124 Y N 0.356 120.830 120.300 0.289 0.000 2.483 124 Y HA -0.139 4.412 4.550 0.001 0.000 0.291 124 Y C 2.258 178.187 175.900 0.049 0.000 1.143 124 Y CA 0.801 59.000 58.100 0.165 0.000 1.289 124 Y CB -0.923 37.619 38.460 0.138 0.000 0.983 124 Y HN 0.165 nan 8.280 nan 0.000 0.556 125 L N -0.574 120.745 121.223 0.161 0.000 2.095 125 L HA -0.170 4.171 4.340 0.001 0.000 0.204 125 L C 2.478 179.361 176.870 0.021 0.000 1.080 125 L CA 1.216 56.104 54.840 0.079 0.000 0.759 125 L CB -0.189 41.900 42.059 0.051 0.000 0.914 125 L HN 0.051 nan 8.230 nan 0.000 0.439 126 K N 0.476 120.852 120.400 -0.040 0.000 2.007 126 K HA -0.160 4.161 4.320 0.001 0.000 0.206 126 K C 1.891 178.434 176.600 -0.096 0.000 1.047 126 K CA 1.430 57.661 56.287 -0.093 0.000 0.937 126 K CB -0.608 31.786 32.500 -0.176 0.000 0.718 126 K HN -0.029 nan 8.250 nan 0.000 0.438 127 L N 1.993 123.134 121.223 -0.137 0.000 2.189 127 L HA -0.140 4.200 4.340 0.001 0.000 0.214 127 L C 2.293 179.175 176.870 0.020 0.000 1.097 127 L CA 1.966 56.766 54.840 -0.067 0.000 0.764 127 L CB -0.656 41.414 42.059 0.019 0.000 0.900 127 L HN 0.502 nan 8.230 nan 0.000 0.436 128 E N -0.874 119.352 120.200 0.043 0.000 2.077 128 E HA -0.220 4.130 4.350 0.001 0.000 0.193 128 E C 1.688 178.299 176.600 0.018 0.000 0.989 128 E CA 1.281 57.707 56.400 0.044 0.000 0.800 128 E CB 0.113 29.845 29.700 0.052 0.000 0.746 128 E HN 0.478 nan 8.360 nan 0.000 0.452 129 E N 0.178 120.380 120.200 0.004 0.000 2.170 129 E HA -0.094 4.256 4.350 0.001 0.000 0.191 129 E C 1.698 178.294 176.600 -0.008 0.000 0.981 129 E CA 0.503 56.902 56.400 -0.003 0.000 0.830 129 E CB -0.178 29.517 29.700 -0.008 0.000 0.775 129 E HN 0.348 nan 8.360 nan 0.000 0.470 130 M N 1.089 120.679 119.600 -0.016 0.000 2.691 130 M HA 0.038 4.518 4.480 0.001 0.000 0.227 130 M C -0.111 176.189 176.300 0.000 0.000 1.120 130 M CA 0.165 55.456 55.300 -0.015 0.000 1.034 130 M CB 0.402 32.980 32.600 -0.037 0.000 1.675 130 M HN -0.216 nan 8.290 nan 0.000 0.514 131 V N -0.075 119.841 119.914 0.003 0.000 3.049 131 V HA 0.483 4.603 4.120 0.001 0.000 0.309 131 V C -1.124 174.966 176.094 -0.006 0.000 1.148 131 V CA -0.911 61.390 62.300 0.002 0.000 0.990 131 V CB 2.529 34.359 31.823 0.012 0.000 1.039 131 V HN 0.178 nan 8.190 nan 0.000 0.430 132 K N 2.346 122.736 120.400 -0.017 0.000 2.245 132 K HA 0.674 4.995 4.320 0.001 0.000 0.234 132 K C -0.899 175.686 176.600 -0.025 0.000 1.021 132 K CA -0.647 55.629 56.287 -0.019 0.000 0.898 132 K CB 1.374 33.861 32.500 -0.022 0.000 1.163 132 K HN 0.849 nan 8.250 nan 0.000 0.459 133 E N 1.109 121.296 120.200 -0.022 0.000 7.486 133 E HA -0.139 4.211 4.350 0.001 0.000 0.266 133 E C 0.210 176.800 176.600 -0.017 0.000 0.825 133 E CA -0.103 56.283 56.400 -0.024 0.000 1.529 133 E CB 0.045 29.724 29.700 -0.036 0.000 0.910 133 E HN 0.652 nan 8.360 nan 0.000 0.263 134 E N 3.122 123.315 120.200 -0.012 0.000 2.097 134 E HA -0.273 4.078 4.350 0.001 0.000 0.196 134 E C 1.532 178.127 176.600 -0.008 0.000 1.000 134 E CA 1.885 58.281 56.400 -0.007 0.000 0.804 134 E CB -0.057 29.640 29.700 -0.005 0.000 0.740 134 E HN 0.704 nan 8.360 nan 0.000 0.454 135 E N 0.749 120.940 120.200 -0.015 0.000 2.085 135 E HA -0.223 4.128 4.350 0.001 0.000 0.194 135 E C 1.711 178.300 176.600 -0.018 0.000 0.994 135 E CA 1.302 57.691 56.400 -0.019 0.000 0.801 135 E CB 0.162 29.847 29.700 -0.025 0.000 0.743 135 E HN -0.063 nan 8.360 nan 0.000 0.453 136 K N 0.828 121.217 120.400 -0.018 0.000 2.097 136 K HA -0.058 4.263 4.320 0.001 0.000 0.205 136 K C 1.930 178.532 176.600 0.003 0.000 1.050 136 K CA 1.191 57.470 56.287 -0.013 0.000 0.938 136 K CB -0.008 32.479 32.500 -0.023 0.000 0.718 136 K HN 0.075 nan 8.250 nan 0.000 0.442 137 K N -0.168 120.236 120.400 0.006 0.000 2.365 137 K HA -0.017 4.303 4.320 0.001 0.000 0.199 137 K C 2.050 178.665 176.600 0.025 0.000 1.045 137 K CA 0.595 56.892 56.287 0.018 0.000 0.962 137 K CB 0.067 32.576 32.500 0.014 0.000 0.759 137 K HN 0.022 nan 8.250 nan 0.000 0.469 138 R N 0.546 121.056 120.500 0.017 0.000 2.119 138 R HA 0.039 4.379 4.340 0.001 0.000 0.222 138 R C 2.028 178.353 176.300 0.041 0.000 1.088 138 R CA 0.466 56.582 56.100 0.027 0.000 0.984 138 R CB 0.126 30.431 30.300 0.009 0.000 0.884 138 R HN 0.054 nan 8.270 nan 0.000 0.447 139 L N -0.011 121.219 121.223 0.012 0.000 2.093 139 L HA -0.136 4.204 4.340 0.001 0.000 0.208 139 L C 2.143 179.018 176.870 0.007 0.000 1.085 139 L CA 1.551 56.393 54.840 0.003 0.000 0.755 139 L CB -0.614 41.430 42.059 -0.024 0.000 0.904 139 L HN 0.285 nan 8.230 nan 0.000 0.435 140 M N -0.678 118.928 119.600 0.009 0.000 2.099 140 M HA -0.178 4.303 4.480 0.001 0.000 0.262 140 M C 2.309 178.620 176.300 0.018 0.000 1.067 140 M CA 1.521 56.826 55.300 0.008 0.000 1.124 140 M CB -0.518 32.131 32.600 0.082 0.000 1.353 140 M HN -0.020 nan 8.290 nan 0.000 0.410 141 R N -1.028 119.502 120.500 0.050 0.000 2.073 141 R HA -0.201 4.140 4.340 0.001 0.000 0.234 141 R C 2.177 178.504 176.300 0.044 0.000 1.134 141 R CA 1.840 57.973 56.100 0.055 0.000 0.952 141 R CB -1.110 29.226 30.300 0.060 0.000 0.850 141 R HN 0.503 nan 8.270 nan 0.000 0.433 142 Y N 0.306 120.572 120.300 -0.057 0.000 2.128 142 Y HA -0.181 4.369 4.550 0.001 0.000 0.284 142 Y C 1.720 177.545 175.900 -0.124 0.000 1.154 142 Y CA 1.983 60.043 58.100 -0.066 0.000 1.149 142 Y CB -0.221 38.201 38.460 -0.064 0.000 0.976 142 Y HN 0.067 nan 8.280 nan 0.000 0.505 143 L N -0.238 120.884 121.223 -0.168 0.000 2.017 143 L HA -0.218 4.123 4.340 0.001 0.000 0.208 143 L C 2.843 179.541 176.870 -0.287 0.000 1.073 143 L CA 1.204 55.757 54.840 -0.480 0.000 0.745 143 L CB -1.017 40.474 42.059 -0.945 0.000 0.894 143 L HN 0.358 nan 8.230 nan 0.000 0.432 144 A N -0.180 122.592 122.820 -0.080 0.000 1.877 144 A HA -0.246 4.075 4.320 0.001 0.000 0.216 144 A C 1.940 179.540 177.584 0.025 0.000 1.186 144 A CA 2.115 54.221 52.037 0.116 0.000 0.620 144 A CB -0.563 18.526 19.000 0.149 0.000 0.822 144 A HN 0.356 nan 8.150 nan 0.000 0.443 145 D N -0.827 119.542 120.400 -0.053 0.000 2.144 145 D HA -0.103 4.538 4.640 0.001 0.000 0.200 145 D C 1.974 178.195 176.300 -0.133 0.000 0.978 145 D CA 0.971 54.934 54.000 -0.061 0.000 0.833 145 D CB -0.264 40.496 40.800 -0.066 0.000 0.961 145 D HN 0.222 nan 8.370 nan 0.000 0.470 146 M N 0.621 120.057 119.600 -0.273 0.000 2.117 146 M HA -0.097 4.383 4.480 0.001 0.000 0.262 146 M C 1.886 177.972 176.300 -0.356 0.000 1.065 146 M CA 1.208 56.285 55.300 -0.371 0.000 1.114 146 M CB -0.696 31.681 32.600 -0.372 0.000 1.361 146 M HN -0.005 nan 8.290 nan 0.000 0.408 147 E N -0.434 119.741 120.200 -0.041 0.000 2.072 147 E HA -0.184 4.167 4.350 0.001 0.000 0.191 147 E C 2.096 178.771 176.600 0.126 0.000 0.985 147 E CA 0.958 57.457 56.400 0.165 0.000 0.801 147 E CB -0.409 29.450 29.700 0.264 0.000 0.750 147 E HN 0.298 nan 8.360 nan 0.000 0.452 148 R N 0.669 121.216 120.500 0.078 0.000 2.091 148 R HA -0.096 4.245 4.340 0.001 0.000 0.238 148 R C 2.258 178.676 176.300 0.198 0.000 1.136 148 R CA 1.768 57.936 56.100 0.113 0.000 0.959 148 R CB -0.991 29.378 30.300 0.117 0.000 0.856 148 R HN 0.231 nan 8.270 nan 0.000 0.437 149 G N -0.857 108.004 108.800 0.100 0.000 2.408 149 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 149 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 149 G C 1.037 176.039 174.900 0.171 0.000 1.150 149 G CA 0.761 45.940 45.100 0.131 0.000 0.776 149 G HN 0.390 nan 8.290 nan 0.000 0.542 150 H N -1.084 118.107 119.070 0.202 0.000 2.423 150 H HA -0.067 4.490 4.556 0.001 0.000 0.297 150 H C 2.068 177.492 175.328 0.161 0.000 1.075 150 H CA 1.056 57.207 56.048 0.172 0.000 1.342 150 H CB -0.485 29.360 29.762 0.138 0.000 1.395 150 H HN 0.489 nan 8.280 nan 0.000 0.530 151 Y N 0.961 121.344 120.300 0.138 0.000 2.145 151 Y HA -0.293 4.258 4.550 0.001 0.000 0.286 151 Y C 1.966 177.841 175.900 -0.041 0.000 1.145 151 Y CA 1.341 59.433 58.100 -0.014 0.000 1.148 151 Y CB -0.723 37.625 38.460 -0.186 0.000 0.981 151 Y HN -0.018 nan 8.280 nan 0.000 0.507 152 Y N 0.154 120.403 120.300 -0.086 0.000 2.200 152 Y HA -0.167 4.384 4.550 0.001 0.000 0.290 152 Y C 2.704 178.549 175.900 -0.092 0.000 1.137 152 Y CA 1.882 59.876 58.100 -0.176 0.000 1.163 152 Y CB -1.056 37.402 38.460 -0.003 0.000 0.988 152 Y HN 0.085 nan 8.280 nan 0.000 0.518 153 T N 0.517 115.171 114.554 0.167 0.000 2.684 153 T HA -0.198 4.152 4.350 0.001 0.000 0.267 153 T C 2.130 176.879 174.700 0.082 0.000 1.036 153 T CA 1.429 63.611 62.100 0.136 0.000 1.148 153 T CB -0.648 68.346 68.868 0.209 0.000 0.863 153 T HN 0.226 nan 8.240 nan 0.000 0.436 154 L N 0.401 121.660 121.223 0.060 0.000 2.083 154 L HA -0.073 4.268 4.340 0.001 0.000 0.209 154 L C 2.928 179.808 176.870 0.017 0.000 1.083 154 L CA 1.228 56.096 54.840 0.047 0.000 0.752 154 L CB -0.386 41.716 42.059 0.073 0.000 0.899 154 L HN 0.157 nan 8.230 nan 0.000 0.433 155 R N -0.030 120.412 120.500 -0.097 0.000 2.115 155 R HA -0.123 4.218 4.340 0.001 0.000 0.226 155 R C 2.256 178.606 176.300 0.084 0.000 1.100 155 R CA 1.123 57.198 56.100 -0.041 0.000 0.980 155 R CB -0.089 30.069 30.300 -0.237 0.000 0.875 155 R HN 0.336 nan 8.270 nan 0.000 0.445 156 A N 1.440 124.294 122.820 0.057 0.000 1.858 156 A HA -0.167 4.154 4.320 0.001 0.000 0.216 156 A C 1.905 179.530 177.584 0.069 0.000 1.190 156 A CA 1.362 53.436 52.037 0.062 0.000 0.617 156 A CB -0.423 18.608 19.000 0.051 0.000 0.827 156 A HN 0.287 nan 8.150 nan 0.000 0.443 157 E N -0.887 119.359 120.200 0.076 0.000 2.033 157 E HA -0.242 4.109 4.350 0.001 0.000 0.199 157 E C 1.845 178.501 176.600 0.094 0.000 1.011 157 E CA 1.760 58.205 56.400 0.074 0.000 0.815 157 E CB -0.841 28.902 29.700 0.071 0.000 0.755 157 E HN 0.751 nan 8.360 nan 0.000 0.451 158 Y N 1.860 122.156 120.300 -0.006 0.000 2.193 158 Y HA -0.278 4.273 4.550 0.001 0.000 0.285 158 Y C 2.341 178.244 175.900 0.006 0.000 1.166 158 Y CA 2.222 60.317 58.100 -0.008 0.000 1.181 158 Y CB -0.191 38.259 38.460 -0.017 0.000 0.976 158 Y HN 0.026 nan 8.280 nan 0.000 0.520 159 E N -0.079 120.114 120.200 -0.012 0.000 2.051 159 E HA -0.167 4.184 4.350 0.001 0.000 0.192 159 E C 1.892 178.451 176.600 -0.070 0.000 0.991 159 E CA 1.389 57.744 56.400 -0.075 0.000 0.799 159 E CB -0.561 29.152 29.700 0.022 0.000 0.748 159 E HN 0.425 nan 8.360 nan 0.000 0.449 160 L N -0.007 121.214 121.223 -0.004 0.000 2.395 160 L HA 0.085 4.425 4.340 0.001 0.000 0.218 160 L C 1.767 178.696 176.870 0.099 0.000 1.130 160 L CA 0.953 55.823 54.840 0.049 0.000 0.826 160 L CB -0.192 41.915 42.059 0.080 0.000 0.941 160 L HN 0.225 nan 8.230 nan 0.000 0.451 161 L N -1.702 119.527 121.223 0.010 0.000 2.478 161 L HA -0.087 4.254 4.340 0.001 0.000 0.223 161 L C 1.959 178.827 176.870 -0.003 0.000 1.140 161 L CA 0.314 55.151 54.840 -0.007 0.000 0.842 161 L CB -0.094 41.892 42.059 -0.122 0.000 0.953 161 L HN 0.259 nan 8.230 nan 0.000 0.452 162 L N -0.745 120.424 121.223 -0.089 0.000 2.240 162 L HA -0.086 4.255 4.340 0.001 0.000 0.211 162 L C 2.107 178.971 176.870 -0.011 0.000 1.106 162 L CA 0.541 55.316 54.840 -0.108 0.000 0.793 162 L CB -0.398 41.542 42.059 -0.199 0.000 0.927 162 L HN 0.327 nan 8.230 nan 0.000 0.446 163 N N -0.563 118.160 118.700 0.038 0.000 2.244 163 N HA -0.210 4.531 4.740 0.001 0.000 0.183 163 N C 1.640 177.182 175.510 0.052 0.000 1.016 163 N CA 0.962 54.028 53.050 0.027 0.000 0.866 163 N CB -0.138 38.361 38.487 0.019 0.000 0.980 163 N HN 0.450 nan 8.380 nan 0.000 0.430 164 W N 2.108 123.356 121.300 -0.085 0.000 2.301 164 W HA -0.211 4.450 4.660 0.001 0.000 0.325 164 W C 1.654 178.114 176.519 -0.098 0.000 1.250 164 W CA 1.598 58.896 57.345 -0.077 0.000 1.261 164 W CB 0.008 29.428 29.460 -0.066 0.000 1.157 164 W HN 0.210 nan 8.180 nan 0.000 0.473 165 E N -2.213 118.064 120.200 0.129 0.000 2.933 165 E HA 0.018 4.369 4.350 0.001 0.000 0.301 165 E C 1.090 177.567 176.600 -0.205 0.000 0.836 165 E CA -0.113 56.258 56.400 -0.049 0.000 1.213 165 E CB 0.031 29.688 29.700 -0.071 0.000 2.349 165 E HN -0.262 nan 8.360 nan 0.000 0.558 166 M N -1.052 118.328 119.600 -0.368 0.000 7.319 166 M HA -0.260 4.221 4.480 0.001 0.000 0.250 166 M C -0.823 175.026 176.300 -0.751 0.000 0.480 166 M CA 1.514 56.502 55.300 -0.521 0.000 1.311 166 M CB -1.639 30.873 32.600 -0.147 0.000 0.421 166 M HN 0.385 nan 8.290 nan 0.000 0.224 167 Y N 0.000 120.307 120.300 0.012 0.000 2.660 167 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 167 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 167 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758