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 3klb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNDRKILVA YFSCSGVTKA VAEKLAAITG ADLYEIKPEV PYTEADLDWN DATA SEQUENCE DKKSRSSVEX RDALSRPAIS GTLFHPEKYE VLFVGFPVWW YIAPTIINTF DATA SEQUENCE LESYDFAGKI VVPFATSGGS GIGNCEKNLH KAYPDIVWKD GKLLNGQITR DATA SEQUENCE DLVTEWFEKI RL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.850 174.900 -0.083 0.000 0.946 0 G CA 0.000 45.114 45.100 0.023 0.000 0.502 3 D N -0.204 120.188 120.400 -0.013 0.000 2.363 3 D HA 0.495 5.134 4.640 -0.001 0.000 0.226 3 D C 0.964 177.289 176.300 0.042 0.000 1.020 3 D CA 1.610 55.621 54.000 0.017 0.000 0.892 3 D CB -0.423 40.394 40.800 0.029 0.000 0.900 3 D HN 1.176 nan 8.370 nan 0.000 0.531 4 R N -0.509 120.028 120.500 0.060 0.000 2.686 4 R HA 0.644 4.983 4.340 -0.001 0.000 0.283 4 R C -0.546 175.814 176.300 0.100 0.000 0.978 4 R CA -0.692 55.465 56.100 0.096 0.000 0.897 4 R CB 0.601 31.005 30.300 0.172 0.000 1.192 4 R HN 0.182 nan 8.270 nan 0.000 0.457 5 K N 2.130 122.591 120.400 0.102 0.000 2.285 5 K HA 0.579 4.899 4.320 -0.001 0.000 0.286 5 K C -0.332 176.432 176.600 0.273 0.000 1.072 5 K CA -0.190 56.186 56.287 0.147 0.000 0.913 5 K CB 0.324 32.859 32.500 0.057 0.000 1.067 5 K HN 0.524 nan 8.250 nan 0.000 0.479 6 I N 2.516 123.272 120.570 0.310 0.000 2.530 6 I HA 0.459 4.629 4.170 -0.001 0.000 0.297 6 I C -0.774 175.452 176.117 0.182 0.000 1.011 6 I CA -1.318 60.152 61.300 0.282 0.000 1.107 6 I CB 1.820 39.981 38.000 0.268 0.000 1.285 6 I HN 0.337 nan 8.210 nan 0.000 0.436 7 L N 7.012 128.220 121.223 -0.025 0.000 2.333 7 L HA 0.538 4.878 4.340 -0.001 0.000 0.280 7 L C -0.829 176.064 176.870 0.038 0.000 1.004 7 L CA -0.482 54.185 54.840 -0.288 0.000 0.820 7 L CB 1.810 43.376 42.059 -0.822 0.000 1.247 7 L HN 0.306 nan 8.230 nan 0.000 0.416 8 V N 5.531 125.501 119.914 0.094 0.000 2.318 8 V HA 0.732 4.852 4.120 -0.001 0.000 0.271 8 V C 0.453 176.719 176.094 0.286 0.000 1.030 8 V CA -0.308 62.133 62.300 0.234 0.000 0.844 8 V CB 0.747 32.640 31.823 0.117 0.000 1.015 8 V HN 0.928 nan 8.190 nan 0.000 0.460 9 A N 6.019 129.009 122.820 0.282 0.000 2.312 9 A HA 0.939 5.259 4.320 -0.001 0.000 0.326 9 A C -0.889 176.781 177.584 0.145 0.000 1.172 9 A CA -0.457 51.668 52.037 0.146 0.000 0.821 9 A CB 0.910 19.884 19.000 -0.042 0.000 1.166 9 A HN 1.111 nan 8.150 nan 0.000 0.493 10 Y N -0.466 119.789 120.300 -0.075 0.000 2.581 10 Y HA 0.714 5.264 4.550 -0.001 0.000 0.337 10 Y C -1.570 174.299 175.900 -0.052 0.000 1.108 10 Y CA -1.975 56.076 58.100 -0.082 0.000 1.033 10 Y CB 0.990 39.455 38.460 0.008 0.000 1.318 10 Y HN 0.655 nan 8.280 nan 0.000 0.459 11 F N 2.529 122.415 119.950 -0.107 0.000 2.458 11 F HA 0.790 5.316 4.527 -0.001 0.000 0.336 11 F C -0.815 175.005 175.800 0.034 0.000 1.114 11 F CA -0.652 57.272 58.000 -0.127 0.000 0.987 11 F CB 1.853 40.740 39.000 -0.188 0.000 1.130 11 F HN 0.703 nan 8.300 nan 0.000 0.458 12 S N 4.726 120.136 115.700 -0.483 0.000 2.566 12 S HA 0.440 4.910 4.470 -0.001 0.000 0.273 12 S C -0.344 173.998 174.600 -0.430 0.000 1.157 12 S CA -0.597 57.373 58.200 -0.384 0.000 0.938 12 S CB 0.826 64.021 63.200 -0.009 0.000 1.087 12 S HN 0.885 nan 8.310 nan 0.000 0.474 13 C N 2.327 121.405 119.300 -0.370 0.000 2.487 13 C HA 0.219 4.679 4.460 -0.001 0.000 0.311 13 C C 2.202 177.176 174.990 -0.027 0.000 1.367 13 C CA 0.621 59.553 59.018 -0.144 0.000 1.865 13 C CB -0.732 26.992 27.740 -0.026 0.000 2.277 13 C HN 0.938 nan 8.230 nan 0.000 0.521 14 S N -0.191 115.499 115.700 -0.017 0.000 2.575 14 S HA 0.439 4.909 4.470 -0.001 0.000 0.237 14 S C 1.279 175.875 174.600 -0.007 0.000 0.975 14 S CA 0.804 59.008 58.200 0.007 0.000 0.960 14 S CB -0.068 63.151 63.200 0.031 0.000 0.822 14 S HN 1.008 nan 8.310 nan 0.000 0.472 15 G N 0.765 109.550 108.800 -0.025 0.000 2.205 15 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.261 15 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.261 15 G C 0.759 175.631 174.900 -0.047 0.000 0.980 15 G CA 0.328 45.410 45.100 -0.030 0.000 0.632 15 G HN 0.564 nan 8.290 nan 0.000 0.533 16 V N 0.816 120.707 119.914 -0.039 0.000 2.323 16 V HA -0.131 3.989 4.120 -0.001 0.000 0.244 16 V C 2.901 178.964 176.094 -0.052 0.000 1.041 16 V CA 2.980 65.258 62.300 -0.038 0.000 1.025 16 V CB -0.986 30.825 31.823 -0.020 0.000 0.656 16 V HN 0.486 nan 8.190 nan 0.000 0.451 17 T N -0.347 114.172 114.554 -0.058 0.000 2.867 17 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 17 T C 1.905 176.525 174.700 -0.134 0.000 1.057 17 T CA 1.581 63.653 62.100 -0.048 0.000 1.136 17 T CB -0.178 68.651 68.868 -0.065 0.000 0.874 17 T HN 0.456 nan 8.240 nan 0.000 0.466 18 K N 1.355 121.623 120.400 -0.221 0.000 2.063 18 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 18 K C 2.485 178.863 176.600 -0.371 0.000 1.048 18 K CA 1.325 57.308 56.287 -0.507 0.000 0.928 18 K CB -0.338 32.022 32.500 -0.233 0.000 0.713 18 K HN 0.285 nan 8.250 nan 0.000 0.442 19 A N 0.523 123.230 122.820 -0.188 0.000 1.930 19 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 19 A C 2.212 179.717 177.584 -0.132 0.000 1.175 19 A CA 1.501 53.456 52.037 -0.136 0.000 0.627 19 A CB -0.497 18.453 19.000 -0.083 0.000 0.815 19 A HN 0.185 nan 8.150 nan 0.000 0.443 20 V N -0.159 119.693 119.914 -0.103 0.000 2.307 20 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 20 V C 3.068 179.074 176.094 -0.147 0.000 1.045 20 V CA 1.856 64.107 62.300 -0.081 0.000 1.024 20 V CB -1.236 30.599 31.823 0.020 0.000 0.651 20 V HN 0.608 nan 8.190 nan 0.000 0.449 21 A N -0.241 122.503 122.820 -0.127 0.000 1.908 21 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 21 A C 2.160 179.615 177.584 -0.214 0.000 1.181 21 A CA 2.140 54.075 52.037 -0.170 0.000 0.627 21 A CB -0.524 18.304 19.000 -0.287 0.000 0.818 21 A HN 0.643 nan 8.150 nan 0.000 0.445 22 E N -0.717 119.344 120.200 -0.231 0.000 2.077 22 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 22 E C 2.104 178.628 176.600 -0.126 0.000 0.989 22 E CA 1.407 57.717 56.400 -0.151 0.000 0.800 22 E CB -0.117 29.503 29.700 -0.133 0.000 0.746 22 E HN 0.662 nan 8.360 nan 0.000 0.452 23 K N 0.732 121.052 120.400 -0.134 0.000 2.057 23 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 23 K C 2.137 178.649 176.600 -0.146 0.000 1.049 23 K CA 0.701 56.917 56.287 -0.119 0.000 0.931 23 K CB -0.072 32.366 32.500 -0.104 0.000 0.714 23 K HN 0.006 nan 8.250 nan 0.000 0.440 24 L N 0.755 121.850 121.223 -0.213 0.000 2.046 24 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 24 L C 2.114 178.830 176.870 -0.257 0.000 1.077 24 L CA 2.059 56.727 54.840 -0.287 0.000 0.747 24 L CB -0.728 41.029 42.059 -0.504 0.000 0.896 24 L HN 0.234 nan 8.230 nan 0.000 0.432 25 A N -0.524 122.176 122.820 -0.200 0.000 1.877 25 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 25 A C 2.471 180.000 177.584 -0.092 0.000 1.186 25 A CA 1.850 53.814 52.037 -0.123 0.000 0.620 25 A CB -1.225 17.737 19.000 -0.063 0.000 0.822 25 A HN 0.563 nan 8.150 nan 0.000 0.443 26 A N -0.029 122.739 122.820 -0.086 0.000 1.883 26 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 26 A C 2.146 179.684 177.584 -0.076 0.000 1.186 26 A CA 1.715 53.712 52.037 -0.067 0.000 0.624 26 A CB -0.663 18.300 19.000 -0.061 0.000 0.822 26 A HN 0.508 nan 8.150 nan 0.000 0.444 27 I N -0.034 120.479 120.570 -0.094 0.000 2.252 27 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 27 I C 2.647 178.689 176.117 -0.124 0.000 1.102 27 I CA 1.849 63.090 61.300 -0.098 0.000 1.385 27 I CB -0.306 37.638 38.000 -0.093 0.000 1.064 27 I HN 0.562 nan 8.210 nan 0.000 0.414 28 T N -2.470 111.998 114.554 -0.144 0.000 3.065 28 T HA 0.222 4.572 4.350 -0.001 0.000 0.252 28 T C 1.584 176.221 174.700 -0.105 0.000 1.099 28 T CA 0.451 62.449 62.100 -0.169 0.000 1.063 28 T CB 0.353 69.123 68.868 -0.164 0.000 0.948 28 T HN 0.502 nan 8.240 nan 0.000 0.506 29 G N 1.503 110.260 108.800 -0.072 0.000 2.153 29 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.252 29 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.252 29 G C 0.284 175.188 174.900 0.007 0.000 0.994 29 G CA 0.022 45.104 45.100 -0.030 0.000 0.698 29 G HN 1.162 nan 8.290 nan 0.000 0.521 30 A N -0.444 122.376 122.820 0.000 0.000 2.332 30 A HA 0.584 4.904 4.320 -0.001 0.000 0.258 30 A C 0.459 178.080 177.584 0.061 0.000 1.087 30 A CA 0.051 52.116 52.037 0.046 0.000 0.802 30 A CB 0.440 19.448 19.000 0.012 0.000 1.042 30 A HN 0.268 nan 8.150 nan 0.000 0.489 31 D N -0.268 120.194 120.400 0.104 0.000 2.344 31 D HA 0.480 5.119 4.640 -0.001 0.000 0.244 31 D C -0.351 175.990 176.300 0.068 0.000 1.134 31 D CA 0.404 54.466 54.000 0.104 0.000 0.930 31 D CB 0.739 41.646 40.800 0.179 0.000 1.175 31 D HN 0.361 nan 8.370 nan 0.000 0.437 32 L N 1.186 122.477 121.223 0.114 0.000 2.346 32 L HA 0.424 4.764 4.340 -0.001 0.000 0.274 32 L C -1.196 175.808 176.870 0.222 0.000 1.007 32 L CA -0.997 53.950 54.840 0.179 0.000 0.818 32 L CB 1.535 43.714 42.059 0.201 0.000 1.284 32 L HN 0.326 nan 8.230 nan 0.000 0.424 33 Y N 2.335 122.669 120.300 0.056 0.000 2.331 33 Y HA 0.286 4.835 4.550 -0.001 0.000 0.326 33 Y C -0.583 175.144 175.900 -0.289 0.000 1.020 33 Y CA -0.881 57.187 58.100 -0.053 0.000 1.136 33 Y CB 1.557 39.983 38.460 -0.058 0.000 1.157 33 Y HN 0.561 nan 8.280 nan 0.000 0.444 34 E N 6.747 126.397 120.200 -0.917 0.000 2.194 34 E HA 0.317 4.667 4.350 -0.001 0.000 0.284 34 E C -0.748 175.130 176.600 -1.202 0.000 1.035 34 E CA -0.424 55.251 56.400 -1.208 0.000 0.836 34 E CB 0.555 29.843 29.700 -0.686 0.000 1.070 34 E HN 0.739 nan 8.360 nan 0.000 0.401 35 I N 4.542 124.557 120.570 -0.925 0.000 2.389 35 I HA 0.007 4.177 4.170 -0.001 0.000 0.295 35 I C -0.149 175.855 176.117 -0.189 0.000 1.117 35 I CA 0.013 61.020 61.300 -0.489 0.000 1.317 35 I CB 0.251 38.052 38.000 -0.332 0.000 1.431 35 I HN 0.145 nan 8.210 nan 0.000 0.521 36 K N 7.046 127.365 120.400 -0.135 0.000 2.234 36 K HA 0.397 4.717 4.320 -0.001 0.000 0.277 36 K C -2.457 174.195 176.600 0.087 0.000 1.038 36 K CA -1.710 54.581 56.287 0.008 0.000 0.888 36 K CB 1.082 33.574 32.500 -0.014 0.000 1.091 36 K HN 0.300 nan 8.250 nan 0.000 0.467 37 P HA 0.120 nan 4.420 nan 0.000 0.271 37 P C 0.610 177.960 177.300 0.083 0.000 1.216 37 P CA -0.102 63.085 63.100 0.145 0.000 0.776 37 P CB 0.676 32.527 31.700 0.251 0.000 0.881 38 E N 0.967 121.199 120.200 0.052 0.000 2.097 38 E HA -0.083 4.267 4.350 -0.001 0.000 0.196 38 E C 0.254 176.863 176.600 0.014 0.000 1.000 38 E CA 1.413 57.832 56.400 0.033 0.000 0.804 38 E CB -0.056 29.658 29.700 0.022 0.000 0.740 38 E HN 0.240 nan 8.360 nan 0.000 0.454 39 V N 3.210 123.115 119.914 -0.016 0.000 2.326 39 V HA 0.198 4.318 4.120 -0.001 0.000 0.281 39 V C -2.339 173.703 176.094 -0.087 0.000 1.015 39 V CA -1.801 60.467 62.300 -0.053 0.000 0.823 39 V CB 1.394 33.165 31.823 -0.088 0.000 1.009 39 V HN -0.029 nan 8.190 nan 0.000 0.436 40 P HA 0.121 nan 4.420 nan 0.000 0.269 40 P C -0.928 176.384 177.300 0.020 0.000 1.209 40 P CA -0.012 63.129 63.100 0.068 0.000 0.776 40 P CB 0.275 32.026 31.700 0.085 0.000 0.876 41 Y N 0.506 120.910 120.300 0.172 0.000 2.393 41 Y HA 0.208 4.758 4.550 -0.000 0.000 0.338 41 Y C 1.679 177.646 175.900 0.112 0.000 1.029 41 Y CA 0.127 58.334 58.100 0.178 0.000 1.239 41 Y CB 0.037 38.676 38.460 0.298 0.000 1.170 41 Y HN 0.313 nan 8.280 nan 0.000 0.515 42 T N -1.323 113.339 114.554 0.180 0.000 2.788 42 T HA 0.123 4.473 4.350 -0.001 0.000 0.280 42 T C 1.124 175.885 174.700 0.101 0.000 0.984 42 T CA -0.645 61.521 62.100 0.111 0.000 0.972 42 T CB 1.130 70.033 68.868 0.059 0.000 1.039 42 T HN 0.640 nan 8.240 nan 0.000 0.530 43 E N 0.690 120.918 120.200 0.048 0.000 2.110 43 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 43 E C 2.270 178.859 176.600 -0.017 0.000 0.988 43 E CA 1.760 58.164 56.400 0.005 0.000 0.804 43 E CB -0.953 28.735 29.700 -0.019 0.000 0.745 43 E HN 0.782 nan 8.360 nan 0.000 0.458 44 A N 0.802 123.620 122.820 -0.004 0.000 1.902 44 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 44 A C 1.862 179.453 177.584 0.012 0.000 1.181 44 A CA 1.880 53.910 52.037 -0.012 0.000 0.623 44 A CB -0.712 18.287 19.000 -0.003 0.000 0.818 44 A HN 0.253 nan 8.150 nan 0.000 0.443 45 D N -0.102 120.334 120.400 0.060 0.000 2.221 45 D HA -0.092 4.547 4.640 -0.001 0.000 0.204 45 D C 1.416 177.772 176.300 0.094 0.000 0.982 45 D CA 0.971 55.042 54.000 0.120 0.000 0.857 45 D CB -0.198 40.742 40.800 0.234 0.000 0.934 45 D HN 0.477 nan 8.370 nan 0.000 0.475 46 L N 0.318 121.560 121.223 0.032 0.000 2.653 46 L HA 0.108 4.448 4.340 -0.001 0.000 0.231 46 L C 0.482 177.274 176.870 -0.130 0.000 1.153 46 L CA -0.275 54.519 54.840 -0.077 0.000 0.933 46 L CB 0.238 42.276 42.059 -0.036 0.000 1.175 46 L HN -0.227 nan 8.230 nan 0.000 0.473 47 D N 0.601 120.927 120.400 -0.125 0.000 2.359 47 D HA -0.048 4.592 4.640 -0.001 0.000 0.250 47 D C 0.870 177.124 176.300 -0.076 0.000 1.264 47 D CA -0.482 53.384 54.000 -0.224 0.000 0.911 47 D CB 0.584 41.281 40.800 -0.171 0.000 1.056 47 D HN 0.271 nan 8.370 nan 0.000 0.499 48 W N 3.600 124.883 121.300 -0.029 0.000 2.937 48 W HA 0.121 4.782 4.660 0.001 0.000 0.245 48 W C 0.750 177.382 176.519 0.189 0.000 1.306 48 W CA -0.343 57.058 57.345 0.093 0.000 1.470 48 W CB -0.525 28.847 29.460 -0.146 0.000 1.132 48 W HN 0.178 nan 8.180 nan 0.000 0.675 49 N N 0.647 119.394 118.700 0.078 0.000 2.398 49 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 49 N C -0.656 174.901 175.510 0.079 0.000 1.122 49 N CA 0.764 53.886 53.050 0.119 0.000 0.866 49 N CB -0.142 38.335 38.487 -0.017 0.000 0.970 49 N HN 0.160 nan 8.380 nan 0.000 0.462 50 D N 0.250 120.686 120.400 0.059 0.000 2.392 50 D HA 0.120 4.759 4.640 -0.001 0.000 0.228 50 D C 0.610 176.944 176.300 0.057 0.000 1.074 50 D CA -0.265 53.757 54.000 0.036 0.000 0.838 50 D CB 1.067 41.869 40.800 0.003 0.000 1.067 50 D HN -0.300 nan 8.370 nan 0.000 0.511 51 K N 1.537 121.959 120.400 0.037 0.000 2.442 51 K HA -0.021 4.299 4.320 -0.001 0.000 0.198 51 K C 1.527 178.128 176.600 0.000 0.000 1.042 51 K CA 0.730 57.022 56.287 0.008 0.000 0.958 51 K CB -0.136 32.358 32.500 -0.011 0.000 0.766 51 K HN 0.348 nan 8.250 nan 0.000 0.474 52 K N 0.723 121.130 120.400 0.011 0.000 2.372 52 K HA 0.191 4.511 4.320 -0.001 0.000 0.200 52 K C 0.718 177.331 176.600 0.022 0.000 1.022 52 K CA 0.321 56.614 56.287 0.010 0.000 1.125 52 K CB 0.435 32.939 32.500 0.006 0.000 0.855 52 K HN 0.630 nan 8.250 nan 0.000 0.524 53 S N 0.504 116.224 115.700 0.033 0.000 2.584 53 S HA 0.147 4.617 4.470 -0.001 0.000 0.270 53 S C 1.353 175.992 174.600 0.065 0.000 1.346 53 S CA -0.463 57.763 58.200 0.044 0.000 1.018 53 S CB 1.210 64.438 63.200 0.045 0.000 0.899 53 S HN 0.418 nan 8.310 nan 0.000 0.542 54 R N 1.264 121.814 120.500 0.083 0.000 2.112 54 R HA -0.187 4.153 4.340 -0.001 0.000 0.242 54 R C 2.372 178.782 176.300 0.182 0.000 1.137 54 R CA 2.347 58.521 56.100 0.124 0.000 0.944 54 R CB -1.029 29.349 30.300 0.130 0.000 0.857 54 R HN 0.918 nan 8.270 nan 0.000 0.435 55 S N -0.435 115.370 115.700 0.175 0.000 2.382 55 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 55 S C 2.068 176.747 174.600 0.131 0.000 1.027 55 S CA 1.458 59.722 58.200 0.107 0.000 0.991 55 S CB -0.188 62.828 63.200 -0.306 0.000 0.823 55 S HN 0.346 nan 8.310 nan 0.000 0.469 56 S N 1.422 117.189 115.700 0.111 0.000 2.368 56 S HA -0.012 4.457 4.470 -0.001 0.000 0.225 56 S C 1.975 176.567 174.600 -0.014 0.000 1.030 56 S CA 1.249 59.471 58.200 0.036 0.000 0.999 56 S CB -0.589 62.626 63.200 0.024 0.000 0.844 56 S HN 0.438 nan 8.310 nan 0.000 0.459 57 V N 1.649 121.582 119.914 0.032 0.000 2.307 57 V HA -0.109 4.011 4.120 -0.001 0.000 0.245 57 V C 1.296 177.421 176.094 0.051 0.000 1.045 57 V CA 1.257 63.573 62.300 0.026 0.000 1.024 57 V CB -0.566 31.279 31.823 0.037 0.000 0.651 57 V HN 0.472 nan 8.190 nan 0.000 0.449 61 D N 1.313 121.722 120.400 0.015 0.000 2.396 61 D HA 0.341 4.980 4.640 -0.001 0.000 0.225 61 D C 0.882 177.201 176.300 0.032 0.000 1.121 61 D CA 0.051 54.064 54.000 0.022 0.000 0.853 61 D CB 1.661 42.479 40.800 0.030 0.000 1.043 61 D HN 0.256 nan 8.370 nan 0.000 0.500 62 A N 4.128 126.961 122.820 0.021 0.000 2.070 62 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 62 A C 1.877 179.476 177.584 0.024 0.000 1.159 62 A CA 0.872 52.922 52.037 0.021 0.000 0.656 62 A CB -0.246 18.758 19.000 0.007 0.000 0.800 62 A HN 0.701 nan 8.150 nan 0.000 0.453 63 L N -0.165 121.073 121.223 0.025 0.000 2.607 63 L HA 0.105 4.444 4.340 -0.001 0.000 0.228 63 L C 1.187 178.079 176.870 0.037 0.000 1.123 63 L CA -0.006 54.850 54.840 0.027 0.000 0.890 63 L CB -0.053 42.017 42.059 0.019 0.000 1.103 63 L HN 0.377 nan 8.230 nan 0.000 0.468 64 S N 1.740 117.469 115.700 0.047 0.000 2.552 64 S HA 0.111 4.580 4.470 -0.001 0.000 0.289 64 S C 0.321 174.957 174.600 0.059 0.000 1.304 64 S CA -0.048 58.187 58.200 0.059 0.000 1.063 64 S CB 0.303 63.553 63.200 0.084 0.000 0.848 64 S HN 0.255 nan 8.310 nan 0.000 0.499 65 R N 4.408 124.940 120.500 0.053 0.000 2.734 65 R HA 0.315 4.655 4.340 -0.001 0.000 0.268 65 R C -3.046 173.280 176.300 0.044 0.000 1.785 65 R CA -1.823 54.305 56.100 0.045 0.000 1.461 65 R CB 0.755 31.077 30.300 0.037 0.000 1.308 65 R HN 0.504 nan 8.270 nan 0.000 0.586 66 P HA -0.002 nan 4.420 nan 0.000 0.264 66 P C -0.207 177.115 177.300 0.036 0.000 1.183 66 P CA 0.184 63.320 63.100 0.060 0.000 0.763 66 P CB 0.657 32.426 31.700 0.115 0.000 0.807 67 A N 4.082 126.920 122.820 0.029 0.000 2.371 67 A HA 0.422 4.742 4.320 -0.001 0.000 0.257 67 A C 0.085 177.696 177.584 0.044 0.000 1.089 67 A CA -0.247 51.808 52.037 0.029 0.000 0.794 67 A CB -0.197 18.815 19.000 0.019 0.000 1.029 67 A HN 0.503 nan 8.150 nan 0.000 0.488 68 I N 0.951 121.557 120.570 0.060 0.000 2.493 68 I HA 0.269 4.438 4.170 -0.001 0.000 0.298 68 I C 0.532 176.704 176.117 0.092 0.000 0.998 68 I CA -0.335 61.020 61.300 0.091 0.000 1.137 68 I CB 2.101 40.192 38.000 0.153 0.000 1.310 68 I HN 0.578 nan 8.210 nan 0.000 0.445 69 S N 4.058 119.815 115.700 0.094 0.000 2.439 69 S HA 0.691 5.161 4.470 -0.001 0.000 0.282 69 S C 0.025 174.707 174.600 0.135 0.000 1.170 69 S CA 0.341 58.596 58.200 0.091 0.000 1.054 69 S CB 0.051 63.294 63.200 0.071 0.000 0.956 69 S HN 1.061 nan 8.310 nan 0.000 0.490 70 G N 3.507 112.390 108.800 0.140 0.000 2.663 70 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.686 70 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.686 70 G C -0.716 174.326 174.900 0.236 0.000 1.288 70 G CA -0.497 44.715 45.100 0.186 0.000 0.836 70 G HN 0.960 nan 8.290 nan 0.000 0.584 71 T N 0.488 115.184 114.554 0.236 0.000 2.993 71 T HA 0.547 4.896 4.350 -0.001 0.000 0.312 71 T C 0.192 175.031 174.700 0.232 0.000 1.115 71 T CA -0.721 61.524 62.100 0.242 0.000 1.027 71 T CB 1.545 70.492 68.868 0.131 0.000 1.116 71 T HN 0.715 nan 8.240 nan 0.000 0.464 72 L N 3.110 124.463 121.223 0.218 0.000 2.477 72 L HA 0.259 4.599 4.340 -0.001 0.000 0.272 72 L C 1.146 178.121 176.870 0.175 0.000 1.157 72 L CA -0.246 54.638 54.840 0.074 0.000 0.889 72 L CB 0.173 42.104 42.059 -0.214 0.000 1.158 72 L HN 0.704 nan 8.230 nan 0.000 0.473 73 F N 2.765 122.725 119.950 0.016 0.000 2.163 73 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 73 F C 1.495 177.195 175.800 -0.167 0.000 1.094 73 F CA 1.350 59.302 58.000 -0.080 0.000 1.290 73 F CB 0.241 39.182 39.000 -0.099 0.000 1.017 73 F HN 0.464 nan 8.300 nan 0.000 0.483 74 H N 0.221 119.446 119.070 0.257 0.000 2.535 74 H HA 0.259 4.815 4.556 -0.001 0.000 0.232 74 H C -1.831 173.548 175.328 0.085 0.000 1.405 74 H CA -1.830 54.295 56.048 0.129 0.000 1.224 74 H CB 0.031 29.894 29.762 0.169 0.000 1.763 74 H HN 0.143 nan 8.280 nan 0.000 0.529 75 P HA -0.154 nan 4.420 nan 0.000 0.220 75 P C 1.394 178.819 177.300 0.208 0.000 1.148 75 P CA 0.976 64.182 63.100 0.177 0.000 0.803 75 P CB 0.438 32.048 31.700 -0.149 0.000 0.782 76 E N 1.494 121.765 120.200 0.118 0.000 2.338 76 E HA -0.160 4.189 4.350 -0.001 0.000 0.197 76 E C 1.405 178.012 176.600 0.011 0.000 1.007 76 E CA 0.898 57.343 56.400 0.075 0.000 0.849 76 E CB -0.566 29.163 29.700 0.048 0.000 0.774 76 E HN 0.273 nan 8.360 nan 0.000 0.506 77 K N 0.009 120.368 120.400 -0.069 0.000 2.365 77 K HA -0.029 4.291 4.320 -0.001 0.000 0.199 77 K C -0.091 176.335 176.600 -0.290 0.000 1.045 77 K CA 0.420 56.565 56.287 -0.237 0.000 0.962 77 K CB -0.083 32.197 32.500 -0.366 0.000 0.759 77 K HN 0.149 nan 8.250 nan 0.000 0.469 78 Y N 1.367 121.680 120.300 0.022 0.000 2.336 78 Y HA 0.052 4.602 4.550 -0.000 0.000 0.335 78 Y C 1.143 177.046 175.900 0.005 0.000 1.046 78 Y CA -0.343 57.771 58.100 0.023 0.000 1.198 78 Y CB 0.985 39.466 38.460 0.034 0.000 1.182 78 Y HN -0.005 nan 8.280 nan 0.000 0.502 79 E N 1.393 121.677 120.200 0.140 0.000 2.250 79 E HA 0.080 4.430 4.350 -0.001 0.000 0.192 79 E C -0.524 176.092 176.600 0.027 0.000 0.986 79 E CA 0.515 56.952 56.400 0.061 0.000 0.849 79 E CB 0.437 30.163 29.700 0.043 0.000 0.797 79 E HN 0.246 nan 8.360 nan 0.000 0.482 80 V N 1.927 121.875 119.914 0.057 0.000 2.638 80 V HA 0.287 4.407 4.120 -0.001 0.000 0.306 80 V C -1.130 174.949 176.094 -0.025 0.000 1.052 80 V CA -0.954 61.319 62.300 -0.046 0.000 0.885 80 V CB 2.063 33.862 31.823 -0.041 0.000 0.999 80 V HN 0.038 nan 8.190 nan 0.000 0.424 81 L N 5.314 126.443 121.223 -0.157 0.000 2.319 81 L HA 0.699 5.039 4.340 -0.001 0.000 0.281 81 L C -1.056 175.732 176.870 -0.136 0.000 1.005 81 L CA 0.038 54.813 54.840 -0.109 0.000 0.828 81 L CB 1.014 42.932 42.059 -0.236 0.000 1.227 81 L HN 0.440 nan 8.230 nan 0.000 0.415 82 F N 4.504 124.465 119.950 0.018 0.000 2.394 82 F HA 0.592 5.119 4.527 -0.001 0.000 0.340 82 F C 0.151 176.119 175.800 0.280 0.000 1.105 82 F CA -0.368 57.735 58.000 0.172 0.000 1.124 82 F CB 1.664 40.771 39.000 0.178 0.000 1.145 82 F HN 0.124 nan 8.300 nan 0.000 0.505 83 V N 2.700 122.882 119.914 0.446 0.000 2.447 83 V HA 0.679 4.798 4.120 -0.001 0.000 0.292 83 V C 0.079 176.092 176.094 -0.135 0.000 1.021 83 V CA -0.752 61.683 62.300 0.226 0.000 0.850 83 V CB 1.342 33.336 31.823 0.284 0.000 1.005 83 V HN 0.903 nan 8.190 nan 0.000 0.426 84 G N 3.901 112.323 108.800 -0.629 0.000 2.420 84 G HA2 0.905 4.865 3.960 -0.001 0.000 0.331 84 G HA3 0.905 4.865 3.960 -0.001 0.000 0.331 84 G C -1.250 173.314 174.900 -0.559 0.000 1.168 84 G CA -0.573 43.570 45.100 -1.594 0.000 0.936 84 G HN 0.738 nan 8.290 nan 0.000 0.479 85 F N -0.741 118.955 119.950 -0.422 0.000 2.741 85 F HA 0.687 5.214 4.527 -0.001 0.000 0.311 85 F C -2.885 172.805 175.800 -0.183 0.000 1.149 85 F CA -2.809 55.071 58.000 -0.200 0.000 0.930 85 F CB 1.120 40.031 39.000 -0.148 0.000 1.312 85 F HN 0.367 nan 8.300 nan 0.000 0.450 86 P HA 0.165 nan 4.420 nan 0.000 0.275 86 P C -0.501 176.891 177.300 0.154 0.000 1.227 86 P CA -0.139 62.971 63.100 0.017 0.000 0.781 86 P CB 1.720 33.428 31.700 0.014 0.000 0.906 87 V N 3.635 123.645 119.914 0.159 0.000 2.485 87 V HA -0.030 4.090 4.120 -0.001 0.000 0.287 87 V C 0.048 176.283 176.094 0.235 0.000 1.022 87 V CA 0.441 62.845 62.300 0.174 0.000 1.067 87 V CB -0.922 30.941 31.823 0.066 0.000 0.967 87 V HN 0.542 nan 8.190 nan 0.000 0.479 88 W N 4.936 126.189 121.300 -0.079 0.000 2.411 88 W HA 0.478 5.138 4.660 -0.001 0.000 0.317 88 W C -0.194 176.255 176.519 -0.117 0.000 1.030 88 W CA -2.199 55.047 57.345 -0.166 0.000 1.239 88 W CB 0.682 30.150 29.460 0.013 0.000 1.304 88 W HN 0.848 nan 8.180 nan 0.000 0.437 89 W N 5.291 126.461 121.300 -0.216 0.000 6.351 89 W HA -0.317 4.343 4.660 -0.001 0.000 0.403 89 W C 0.348 176.708 176.519 -0.265 0.000 1.540 89 W CA 0.965 58.067 57.345 -0.404 0.000 1.055 89 W CB -2.360 27.044 29.460 -0.094 0.000 2.721 89 W HN 0.644 nan 8.180 nan 0.000 1.542 90 Y N -4.028 116.365 120.300 0.155 0.000 4.929 90 Y HA -0.337 4.214 4.550 0.001 0.000 0.253 90 Y C 0.969 176.928 175.900 0.098 0.000 0.946 90 Y CA 0.693 58.854 58.100 0.102 0.000 1.905 90 Y CB -2.215 36.303 38.460 0.097 0.000 1.400 90 Y HN 0.355 nan 8.280 nan 0.000 0.531 91 I N -3.553 117.122 120.570 0.175 0.000 3.466 91 I HA 0.963 5.133 4.170 -0.001 0.000 0.311 91 I C 0.322 176.446 176.117 0.011 0.000 1.155 91 I CA -1.543 59.815 61.300 0.098 0.000 0.959 91 I CB 1.559 39.609 38.000 0.083 0.000 1.332 91 I HN -0.068 nan 8.210 nan 0.000 0.483 92 A N 1.637 124.333 122.820 -0.206 0.000 2.462 92 A HA 0.565 4.885 4.320 -0.001 0.000 0.243 92 A C -2.421 174.973 177.584 -0.317 0.000 1.076 92 A CA -1.007 50.676 52.037 -0.590 0.000 0.773 92 A CB -0.981 17.419 19.000 -1.000 0.000 1.010 92 A HN 0.561 nan 8.150 nan 0.000 0.493 93 P HA 0.040 nan 4.420 nan 0.000 0.266 93 P C 1.110 178.241 177.300 -0.283 0.000 1.193 93 P CA 0.540 63.422 63.100 -0.363 0.000 0.770 93 P CB 0.447 31.591 31.700 -0.926 0.000 0.836 94 T N -0.706 113.787 114.554 -0.102 0.000 3.072 94 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 94 T C 1.665 176.305 174.700 -0.099 0.000 1.127 94 T CA 0.412 62.483 62.100 -0.049 0.000 1.107 94 T CB -0.831 68.067 68.868 0.051 0.000 0.910 94 T HN 0.315 nan 8.240 nan 0.000 0.513 95 I N 0.431 120.849 120.570 -0.254 0.000 2.454 95 I HA -0.115 4.055 4.170 -0.001 0.000 0.254 95 I C 1.717 177.719 176.117 -0.193 0.000 1.156 95 I CA 0.976 62.105 61.300 -0.284 0.000 1.433 95 I CB -0.100 37.550 38.000 -0.584 0.000 1.082 95 I HN 0.165 nan 8.210 nan 0.000 0.432 96 I N 1.049 121.476 120.570 -0.239 0.000 2.315 96 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 96 I C 1.978 178.145 176.117 0.083 0.000 1.117 96 I CA 1.488 62.748 61.300 -0.067 0.000 1.404 96 I CB -1.816 36.035 38.000 -0.249 0.000 1.071 96 I HN 0.337 nan 8.210 nan 0.000 0.419 97 N N 0.554 119.285 118.700 0.051 0.000 2.104 97 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 97 N C 1.713 177.294 175.510 0.119 0.000 1.024 97 N CA 2.094 55.236 53.050 0.153 0.000 0.853 97 N CB -0.503 38.092 38.487 0.180 0.000 1.008 97 N HN 0.290 nan 8.380 nan 0.000 0.424 98 T N 0.489 115.093 114.554 0.083 0.000 2.684 98 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 98 T C 1.535 176.299 174.700 0.106 0.000 1.036 98 T CA 1.059 63.202 62.100 0.072 0.000 1.148 98 T CB -0.538 68.361 68.868 0.053 0.000 0.863 98 T HN 0.223 nan 8.240 nan 0.000 0.436 99 F N 1.801 121.778 119.950 0.044 0.000 2.075 99 F HA 0.005 4.531 4.527 -0.001 0.000 0.297 99 F C 1.930 177.869 175.800 0.232 0.000 1.113 99 F CA 1.088 59.186 58.000 0.162 0.000 1.218 99 F CB -0.591 38.519 39.000 0.184 0.000 0.984 99 F HN 0.033 nan 8.300 nan 0.000 0.472 100 L N -0.091 121.159 121.223 0.045 0.000 2.191 100 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 100 L C 1.914 178.677 176.870 -0.179 0.000 1.103 100 L CA 1.440 56.226 54.840 -0.090 0.000 0.769 100 L CB -0.620 41.220 42.059 -0.366 0.000 0.908 100 L HN 0.207 nan 8.230 nan 0.000 0.438 101 E N -1.067 119.054 120.200 -0.133 0.000 2.479 101 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 101 E C 1.854 178.320 176.600 -0.223 0.000 1.049 101 E CA 0.054 56.392 56.400 -0.104 0.000 0.870 101 E CB 0.325 30.038 29.700 0.021 0.000 0.944 101 E HN 0.282 nan 8.360 nan 0.000 0.492 102 S N -0.085 115.398 115.700 -0.361 0.000 2.528 102 S HA 0.063 4.533 4.470 -0.001 0.000 0.219 102 S C -0.260 173.687 174.600 -1.088 0.000 0.985 102 S CA 0.515 58.321 58.200 -0.657 0.000 0.914 102 S CB 0.151 62.923 63.200 -0.712 0.000 0.776 102 S HN 0.185 nan 8.310 nan 0.000 0.526 103 Y N 0.221 120.159 120.300 -0.604 0.000 2.638 103 Y HA 0.481 5.031 4.550 -0.001 0.000 0.339 103 Y C -0.556 174.890 175.900 -0.757 0.000 1.084 103 Y CA -1.936 55.691 58.100 -0.789 0.000 1.068 103 Y CB 0.700 38.328 38.460 -1.387 0.000 1.294 103 Y HN -0.194 nan 8.280 nan 0.000 0.480 104 D N 0.759 120.913 120.400 -0.411 0.000 2.456 104 D HA 0.201 4.841 4.640 -0.001 0.000 0.219 104 D C -0.637 175.522 176.300 -0.236 0.000 1.126 104 D CA -0.076 53.769 54.000 -0.259 0.000 0.890 104 D CB -0.069 40.647 40.800 -0.140 0.000 1.025 104 D HN 0.339 nan 8.370 nan 0.000 0.511 105 F N 1.788 121.683 119.950 -0.092 0.000 2.692 105 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 105 F C 1.432 177.149 175.800 -0.138 0.000 1.114 105 F CA -0.750 57.163 58.000 -0.144 0.000 1.361 105 F CB -0.741 38.122 39.000 -0.229 0.000 1.063 105 F HN 0.330 nan 8.300 nan 0.000 0.550 106 A N 0.163 123.017 122.820 0.056 0.000 2.566 106 A HA 0.376 4.696 4.320 -0.001 0.000 0.245 106 A C 1.633 179.217 177.584 0.001 0.000 1.056 106 A CA 0.927 52.977 52.037 0.021 0.000 0.757 106 A CB -0.768 18.243 19.000 0.018 0.000 0.979 106 A HN 1.000 nan 8.150 nan 0.000 0.508 107 G N 1.448 110.232 108.800 -0.028 0.000 2.179 107 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 107 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 107 G C 0.321 175.186 174.900 -0.057 0.000 0.977 107 G CA 0.830 45.907 45.100 -0.037 0.000 0.641 107 G HN 1.043 nan 8.290 nan 0.000 0.533 108 K N 0.313 120.667 120.400 -0.076 0.000 2.144 108 K HA 0.654 4.973 4.320 -0.001 0.000 0.270 108 K C 0.446 176.916 176.600 -0.216 0.000 1.005 108 K CA -0.905 55.319 56.287 -0.105 0.000 0.932 108 K CB 0.418 32.882 32.500 -0.060 0.000 1.021 108 K HN 0.157 nan 8.250 nan 0.000 0.462 109 I N 4.422 124.871 120.570 -0.201 0.000 2.379 109 I HA 0.108 4.278 4.170 -0.001 0.000 0.290 109 I C -0.769 175.144 176.117 -0.340 0.000 1.063 109 I CA -0.537 60.615 61.300 -0.247 0.000 1.351 109 I CB 1.065 38.948 38.000 -0.195 0.000 1.410 109 I HN 0.224 nan 8.210 nan 0.000 0.505 110 V N 7.324 126.995 119.914 -0.405 0.000 2.588 110 V HA 0.429 4.549 4.120 -0.001 0.000 0.304 110 V C -0.257 175.731 176.094 -0.178 0.000 1.042 110 V CA -0.713 61.346 62.300 -0.403 0.000 0.877 110 V CB 2.151 33.579 31.823 -0.659 0.000 0.996 110 V HN 0.355 nan 8.190 nan 0.000 0.425 111 V N 6.270 126.055 119.914 -0.215 0.000 2.376 111 V HA 0.434 4.554 4.120 -0.001 0.000 0.287 111 V C -2.402 173.835 176.094 0.238 0.000 1.015 111 V CA -1.755 60.470 62.300 -0.125 0.000 0.834 111 V CB 1.861 33.188 31.823 -0.827 0.000 1.001 111 V HN 0.724 nan 8.190 nan 0.000 0.428 112 P HA 0.510 nan 4.420 nan 0.000 0.278 112 P C -1.056 176.537 177.300 0.488 0.000 1.238 112 P CA -0.154 63.212 63.100 0.443 0.000 0.794 112 P CB 1.057 33.013 31.700 0.427 0.000 0.955 113 F N -0.427 119.567 119.950 0.073 0.000 2.626 113 F HA 0.896 5.422 4.527 -0.001 0.000 0.311 113 F C -1.637 173.873 175.800 -0.483 0.000 1.088 113 F CA -1.483 56.492 58.000 -0.041 0.000 0.949 113 F CB 1.148 40.276 39.000 0.213 0.000 1.322 113 F HN 0.537 nan 8.300 nan 0.000 0.461 114 A N 0.791 123.455 122.820 -0.259 0.000 2.606 114 A HA 0.842 5.161 4.320 -0.001 0.000 0.293 114 A C -0.837 176.663 177.584 -0.141 0.000 1.082 114 A CA -0.248 51.507 52.037 -0.469 0.000 0.685 114 A CB 1.360 20.085 19.000 -0.458 0.000 1.284 114 A HN 1.423 nan 8.150 nan 0.000 0.408 115 T N -1.318 113.160 114.554 -0.127 0.000 2.930 115 T HA 0.902 5.251 4.350 -0.001 0.000 0.290 115 T C -0.088 174.586 174.700 -0.043 0.000 1.052 115 T CA 0.073 62.141 62.100 -0.054 0.000 1.017 115 T CB 1.468 70.316 68.868 -0.032 0.000 1.137 115 T HN 2.267 nan 8.240 nan 0.000 0.511 116 S N -0.777 114.899 115.700 -0.040 0.000 2.615 116 S HA 0.648 5.118 4.470 -0.001 0.000 0.269 116 S C 0.536 175.093 174.600 -0.071 0.000 1.161 116 S CA -0.479 57.689 58.200 -0.054 0.000 0.817 116 S CB 1.009 64.180 63.200 -0.050 0.000 1.131 116 S HN 1.391 nan 8.310 nan 0.000 0.467 117 G N -1.032 107.694 108.800 -0.123 0.000 3.383 117 G HA2 0.501 4.460 3.960 -0.001 0.000 0.251 117 G HA3 0.501 4.460 3.960 -0.001 0.000 0.251 117 G C 0.922 175.761 174.900 -0.100 0.000 1.203 117 G CA 0.161 45.186 45.100 -0.125 0.000 0.852 117 G HN 1.925 nan 8.290 nan 0.000 0.531 118 G N -0.726 108.030 108.800 -0.072 0.000 3.006 118 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.195 118 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.195 118 G C 0.531 175.419 174.900 -0.020 0.000 1.034 118 G CA 0.133 45.206 45.100 -0.044 0.000 0.807 118 G HN 0.438 nan 8.290 nan 0.000 0.469 119 S N 0.981 116.674 115.700 -0.011 0.000 2.579 119 S HA 0.541 5.011 4.470 -0.001 0.000 0.275 119 S C 1.003 175.621 174.600 0.031 0.000 1.345 119 S CA 0.284 58.512 58.200 0.048 0.000 1.031 119 S CB 1.215 64.483 63.200 0.113 0.000 0.892 119 S HN 1.104 nan 8.310 nan 0.000 0.529 120 G N 0.093 108.919 108.800 0.042 0.000 2.580 120 G HA2 0.419 4.378 3.960 -0.001 0.000 0.278 120 G HA3 0.419 4.378 3.960 -0.001 0.000 0.278 120 G C 0.589 175.513 174.900 0.040 0.000 1.212 120 G CA -0.592 44.522 45.100 0.023 0.000 0.939 120 G HN 0.754 nan 8.290 nan 0.000 0.513 121 I N 0.166 120.750 120.570 0.022 0.000 3.226 121 I HA 0.090 4.260 4.170 -0.001 0.000 0.277 121 I C 2.447 178.582 176.117 0.030 0.000 1.243 121 I CA 0.813 62.138 61.300 0.041 0.000 1.459 121 I CB -0.054 37.958 38.000 0.020 0.000 1.093 121 I HN 0.616 nan 8.210 nan 0.000 0.453 122 G N 1.001 109.807 108.800 0.010 0.000 2.469 122 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.219 122 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.219 122 G C 1.354 176.232 174.900 -0.037 0.000 1.150 122 G CA 1.265 46.357 45.100 -0.014 0.000 0.763 122 G HN 0.398 nan 8.290 nan 0.000 0.561 123 N N -0.596 118.103 118.700 -0.002 0.000 2.188 123 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 123 N C 2.080 177.575 175.510 -0.024 0.000 1.018 123 N CA 1.355 54.403 53.050 -0.003 0.000 0.858 123 N CB -0.584 37.934 38.487 0.051 0.000 0.989 123 N HN 0.292 nan 8.380 nan 0.000 0.426 124 C N 0.640 119.947 119.300 0.012 0.000 2.432 124 C HA -0.001 4.459 4.460 -0.001 0.000 0.277 124 C C 2.308 177.213 174.990 -0.143 0.000 1.249 124 C CA 0.892 59.910 59.018 0.001 0.000 1.725 124 C CB -1.104 26.735 27.740 0.166 0.000 2.028 124 C HN 0.506 nan 8.230 nan 0.000 0.477 125 E N 0.453 120.531 120.200 -0.203 0.000 2.058 125 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 125 E C 2.208 178.256 176.600 -0.919 0.000 0.997 125 E CA 1.459 57.520 56.400 -0.565 0.000 0.801 125 E CB -0.349 29.095 29.700 -0.426 0.000 0.746 125 E HN 0.662 nan 8.360 nan 0.000 0.450 126 K N 0.922 121.029 120.400 -0.488 0.000 2.052 126 K HA -0.252 4.068 4.320 -0.001 0.000 0.215 126 K C 1.889 178.330 176.600 -0.264 0.000 1.053 126 K CA 1.800 57.907 56.287 -0.300 0.000 0.934 126 K CB -0.076 32.347 32.500 -0.127 0.000 0.717 126 K HN 0.047 nan 8.250 nan 0.000 0.450 127 N N 0.674 119.242 118.700 -0.220 0.000 2.188 127 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 127 N C 2.004 177.403 175.510 -0.184 0.000 1.018 127 N CA 1.138 54.096 53.050 -0.154 0.000 0.858 127 N CB -0.148 38.283 38.487 -0.094 0.000 0.989 127 N HN 0.239 nan 8.380 nan 0.000 0.426 128 L N 0.326 121.370 121.223 -0.297 0.000 2.056 128 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 128 L C 2.099 178.799 176.870 -0.283 0.000 1.078 128 L CA 1.135 55.801 54.840 -0.290 0.000 0.749 128 L CB -0.567 41.127 42.059 -0.608 0.000 0.901 128 L HN 0.304 nan 8.230 nan 0.000 0.433 129 H N -0.267 118.492 119.070 -0.517 0.000 2.387 129 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 129 H C 2.150 177.452 175.328 -0.043 0.000 1.090 129 H CA 1.014 56.849 56.048 -0.355 0.000 1.332 129 H CB 0.147 29.751 29.762 -0.264 0.000 1.386 129 H HN 0.269 nan 8.280 nan 0.000 0.516 130 K N 0.434 120.857 120.400 0.040 0.000 2.155 130 K HA 0.012 4.331 4.320 -0.001 0.000 0.203 130 K C 2.415 178.985 176.600 -0.051 0.000 1.052 130 K CA 0.716 57.008 56.287 0.009 0.000 0.948 130 K CB 0.142 32.627 32.500 -0.025 0.000 0.728 130 K HN 0.189 nan 8.250 nan 0.000 0.448 131 A N 0.459 123.189 122.820 -0.150 0.000 1.968 131 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 131 A C 0.301 177.482 177.584 -0.672 0.000 1.169 131 A CA 1.011 52.768 52.037 -0.467 0.000 0.638 131 A CB -0.091 18.518 19.000 -0.651 0.000 0.812 131 A HN 0.276 nan 8.150 nan 0.000 0.446 132 Y N -1.638 118.830 120.300 0.281 0.000 2.584 132 Y HA 0.348 4.897 4.550 -0.000 0.000 0.358 132 Y C -2.242 173.900 175.900 0.403 0.000 1.028 132 Y CA -2.329 55.977 58.100 0.343 0.000 1.148 132 Y CB 0.700 39.432 38.460 0.453 0.000 1.126 132 Y HN 0.156 nan 8.280 nan 0.000 0.658 133 P HA -0.115 nan 4.420 nan 0.000 0.223 133 P C 0.900 178.327 177.300 0.211 0.000 1.151 133 P CA 1.477 64.736 63.100 0.264 0.000 0.787 133 P CB 0.347 32.133 31.700 0.144 0.000 0.788 134 D N -1.302 119.203 120.400 0.175 0.000 2.349 134 D HA -0.026 4.613 4.640 -0.001 0.000 0.215 134 D C 0.710 177.020 176.300 0.017 0.000 1.016 134 D CA 0.034 54.087 54.000 0.089 0.000 0.870 134 D CB -0.696 40.150 40.800 0.077 0.000 0.917 134 D HN 0.173 nan 8.370 nan 0.000 0.524 135 I N 0.957 121.507 120.570 -0.034 0.000 2.575 135 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 135 I C 0.251 176.135 176.117 -0.388 0.000 1.085 135 I CA -0.662 60.422 61.300 -0.360 0.000 1.403 135 I CB 1.892 39.392 38.000 -0.833 0.000 1.409 135 I HN -0.255 nan 8.210 nan 0.000 0.557 136 V N 6.157 125.860 119.914 -0.351 0.000 2.223 136 V HA 0.014 4.134 4.120 -0.001 0.000 0.249 136 V C -0.392 175.565 176.094 -0.228 0.000 1.233 136 V CA -0.302 61.874 62.300 -0.205 0.000 1.131 136 V CB -1.253 30.485 31.823 -0.143 0.000 1.298 136 V HN 0.507 nan 8.190 nan 0.000 0.498 137 W N 4.388 125.651 121.300 -0.062 0.000 2.266 137 W HA 0.411 5.071 4.660 0.001 0.000 0.317 137 W C 0.665 177.138 176.519 -0.076 0.000 1.310 137 W CA -0.464 56.850 57.345 -0.052 0.000 1.207 137 W CB 0.703 30.121 29.460 -0.069 0.000 1.199 137 W HN 0.203 nan 8.180 nan 0.000 0.544 138 K N 2.281 122.805 120.400 0.207 0.000 2.208 138 K HA 0.218 4.538 4.320 -0.001 0.000 0.247 138 K C -0.679 176.053 176.600 0.220 0.000 0.953 138 K CA -1.028 55.325 56.287 0.109 0.000 0.837 138 K CB 1.148 33.612 32.500 -0.059 0.000 1.131 138 K HN 0.348 nan 8.250 nan 0.000 0.431 139 D N 1.044 121.571 120.400 0.212 0.000 2.493 139 D HA 0.100 4.740 4.640 -0.001 0.000 0.240 139 D C 0.595 177.143 176.300 0.413 0.000 1.142 139 D CA 0.656 54.818 54.000 0.271 0.000 0.872 139 D CB 0.657 41.583 40.800 0.210 0.000 1.173 139 D HN 0.573 nan 8.370 nan 0.000 0.467 140 G N 1.593 110.607 108.800 0.357 0.000 2.537 140 G HA2 0.556 4.516 3.960 -0.001 0.000 0.297 140 G HA3 0.556 4.516 3.960 -0.001 0.000 0.297 140 G C -0.418 174.574 174.900 0.154 0.000 1.310 140 G CA -0.547 44.808 45.100 0.425 0.000 1.027 140 G HN 0.317 nan 8.290 nan 0.000 0.505 141 K N -0.705 119.730 120.400 0.059 0.000 2.501 141 K HA 0.301 4.621 4.320 -0.001 0.000 0.252 141 K C -1.524 175.017 176.600 -0.098 0.000 0.934 141 K CA -0.799 55.341 56.287 -0.245 0.000 0.797 141 K CB 2.671 34.679 32.500 -0.821 0.000 1.270 141 K HN 0.284 nan 8.250 nan 0.000 0.431 142 L N 3.991 125.150 121.223 -0.106 0.000 2.360 142 L HA 0.225 4.565 4.340 -0.001 0.000 0.276 142 L C -0.676 176.135 176.870 -0.098 0.000 1.121 142 L CA 0.428 55.223 54.840 -0.075 0.000 0.845 142 L CB 0.189 42.212 42.059 -0.060 0.000 1.143 142 L HN 0.575 nan 8.230 nan 0.000 0.452 143 L N 5.798 126.991 121.223 -0.051 0.000 2.892 143 L HA 0.357 4.696 4.340 -0.001 0.000 0.251 143 L C 0.560 177.407 176.870 -0.038 0.000 1.339 143 L CA -0.216 54.590 54.840 -0.057 0.000 0.900 143 L CB -0.046 41.998 42.059 -0.024 0.000 1.246 143 L HN 0.628 nan 8.230 nan 0.000 0.524 144 N N 0.462 119.134 118.700 -0.046 0.000 2.422 144 N HA 0.047 4.787 4.740 -0.001 0.000 0.181 144 N C 0.999 176.485 175.510 -0.039 0.000 1.080 144 N CA 0.357 53.384 53.050 -0.038 0.000 0.893 144 N CB 0.794 39.259 38.487 -0.037 0.000 0.973 144 N HN 0.504 nan 8.380 nan 0.000 0.456 145 G N -0.118 108.653 108.800 -0.047 0.000 2.782 145 G HA2 0.217 4.177 3.960 -0.001 0.000 0.201 145 G HA3 0.217 4.177 3.960 -0.001 0.000 0.201 145 G C -0.503 174.371 174.900 -0.044 0.000 1.374 145 G CA -0.119 44.955 45.100 -0.044 0.000 1.039 145 G HN 0.064 nan 8.290 nan 0.000 0.576 146 Q N 0.193 119.968 119.800 -0.041 0.000 2.295 146 Q HA 0.322 4.662 4.340 -0.001 0.000 0.259 146 Q C -0.511 175.464 176.000 -0.042 0.000 0.976 146 Q CA -0.332 55.448 55.803 -0.038 0.000 0.923 146 Q CB 0.614 29.334 28.738 -0.030 0.000 1.185 146 Q HN 0.152 nan 8.270 nan 0.000 0.410 147 I N 4.368 124.912 120.570 -0.043 0.000 2.371 147 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 147 I C 0.465 176.565 176.117 -0.030 0.000 1.028 147 I CA -0.052 61.223 61.300 -0.041 0.000 1.345 147 I CB 0.217 38.185 38.000 -0.053 0.000 1.407 147 I HN 0.789 nan 8.210 nan 0.000 0.501 148 T N 2.627 117.171 114.554 -0.017 0.000 2.930 148 T HA 0.476 4.826 4.350 -0.001 0.000 0.290 148 T C 1.057 175.757 174.700 0.000 0.000 1.052 148 T CA -0.838 61.255 62.100 -0.012 0.000 1.017 148 T CB 2.187 71.049 68.868 -0.009 0.000 1.137 148 T HN 0.605 nan 8.240 nan 0.000 0.511 149 R N 0.324 120.819 120.500 -0.009 0.000 2.096 149 R HA -0.172 4.167 4.340 -0.001 0.000 0.240 149 R C 1.356 177.665 176.300 0.016 0.000 1.139 149 R CA 2.349 58.444 56.100 -0.009 0.000 0.952 149 R CB -0.632 29.654 30.300 -0.023 0.000 0.854 149 R HN 0.727 nan 8.270 nan 0.000 0.436 150 D N 0.556 120.966 120.400 0.017 0.000 2.123 150 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 150 D C 1.884 178.222 176.300 0.063 0.000 0.992 150 D CA 1.138 55.157 54.000 0.032 0.000 0.833 150 D CB -0.247 40.565 40.800 0.020 0.000 0.954 150 D HN 0.288 nan 8.370 nan 0.000 0.455 151 L N 0.314 121.572 121.223 0.057 0.000 2.042 151 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 151 L C 2.177 179.163 176.870 0.194 0.000 1.076 151 L CA 1.089 55.974 54.840 0.076 0.000 0.749 151 L CB -0.033 42.040 42.059 0.023 0.000 0.893 151 L HN -0.095 nan 8.230 nan 0.000 0.432 152 V N -0.171 119.872 119.914 0.215 0.000 2.379 152 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 152 V C 2.778 179.102 176.094 0.384 0.000 1.044 152 V CA 2.044 64.569 62.300 0.375 0.000 1.036 152 V CB -1.111 30.839 31.823 0.211 0.000 0.664 152 V HN 0.751 nan 8.190 nan 0.000 0.453 153 T N 0.330 114.992 114.554 0.181 0.000 2.788 153 T HA -0.258 4.092 4.350 -0.001 0.000 0.268 153 T C 1.680 176.521 174.700 0.236 0.000 1.044 153 T CA 1.729 63.912 62.100 0.138 0.000 1.139 153 T CB -0.503 68.382 68.868 0.029 0.000 0.867 153 T HN 0.780 nan 8.240 nan 0.000 0.454 154 E N -0.943 119.387 120.200 0.217 0.000 2.347 154 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 154 E C 1.992 178.774 176.600 0.304 0.000 1.008 154 E CA 0.409 56.931 56.400 0.204 0.000 0.852 154 E CB -0.496 29.279 29.700 0.126 0.000 0.783 154 E HN 0.639 nan 8.360 nan 0.000 0.505 155 W N 1.373 122.765 121.300 0.153 0.000 2.379 155 W HA -0.022 4.639 4.660 0.000 0.000 0.307 155 W C 1.553 178.155 176.519 0.137 0.000 1.200 155 W CA 0.684 58.112 57.345 0.139 0.000 1.297 155 W CB -0.787 28.766 29.460 0.155 0.000 1.140 155 W HN 0.027 nan 8.180 nan 0.000 0.507 156 F N 1.175 121.232 119.950 0.180 0.000 2.161 156 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 156 F C 2.447 178.287 175.800 0.066 0.000 1.089 156 F CA 2.261 60.283 58.000 0.036 0.000 1.282 156 F CB -0.869 38.144 39.000 0.021 0.000 1.010 156 F HN -0.058 nan 8.300 nan 0.000 0.485 157 E N 0.116 120.482 120.200 0.277 0.000 2.031 157 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 157 E C 2.552 179.234 176.600 0.137 0.000 0.994 157 E CA 1.692 58.195 56.400 0.172 0.000 0.800 157 E CB -0.243 29.544 29.700 0.145 0.000 0.752 157 E HN 0.387 nan 8.360 nan 0.000 0.447 158 K N 1.346 121.846 120.400 0.166 0.000 2.152 158 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 158 K C 1.812 178.485 176.600 0.121 0.000 1.048 158 K CA 1.689 58.063 56.287 0.145 0.000 0.933 158 K CB -1.023 31.581 32.500 0.174 0.000 0.721 158 K HN 0.474 nan 8.250 nan 0.000 0.447 159 I N -3.674 116.958 120.570 0.104 0.000 3.904 159 I HA 0.294 4.464 4.170 -0.001 0.000 0.333 159 I C -0.127 175.980 176.117 -0.016 0.000 1.361 159 I CA -0.413 60.903 61.300 0.027 0.000 1.116 159 I CB 0.101 38.079 38.000 -0.037 0.000 1.028 159 I HN 0.244 nan 8.210 nan 0.000 0.398 160 R N 0.836 121.351 120.500 0.026 0.000 3.422 160 R HA -0.112 4.228 4.340 -0.001 0.000 0.267 160 R C -0.646 175.663 176.300 0.016 0.000 1.074 160 R CA 0.481 56.600 56.100 0.030 0.000 0.718 160 R CB -2.317 27.996 30.300 0.022 0.000 1.157 160 R HN 0.537 nan 8.270 nan 0.000 0.440 161 L N 0.000 121.238 121.223 0.025 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.886 54.840 0.077 0.000 0.813 161 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502