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 1a8r_1_G DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 S N -0.635 115.078 115.700 0.022 0.000 2.761 2 S HA 0.487 4.957 4.470 -0.000 0.000 0.290 2 S C -1.520 173.097 174.600 0.028 0.000 1.222 2 S CA -0.753 57.462 58.200 0.025 0.000 0.954 2 S CB -0.122 63.087 63.200 0.014 0.000 1.281 2 S HN 0.079 nan 8.310 nan 0.000 0.527 3 L N 2.909 124.147 121.223 0.024 0.000 2.461 3 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 3 L C 0.917 177.783 176.870 -0.007 0.000 1.197 3 L CA -0.318 54.534 54.840 0.019 0.000 0.836 3 L CB 0.647 42.704 42.059 -0.004 0.000 1.105 3 L HN 0.795 nan 8.230 nan 0.000 0.477 4 S N 1.711 117.407 115.700 -0.007 0.000 2.600 4 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 4 S C 0.846 175.408 174.600 -0.062 0.000 1.325 4 S CA -0.670 57.521 58.200 -0.014 0.000 1.002 4 S CB 1.156 64.370 63.200 0.023 0.000 0.921 4 S HN 0.599 nan 8.310 nan 0.000 0.554 5 K N 0.854 121.226 120.400 -0.046 0.000 2.063 5 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 5 K C 2.061 178.598 176.600 -0.104 0.000 1.048 5 K CA 2.027 58.276 56.287 -0.062 0.000 0.928 5 K CB -0.332 32.147 32.500 -0.035 0.000 0.713 5 K HN 0.645 nan 8.250 nan 0.000 0.442 6 E N 0.757 120.897 120.200 -0.100 0.000 2.051 6 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 6 E C 1.959 178.291 176.600 -0.447 0.000 0.991 6 E CA 1.367 57.675 56.400 -0.153 0.000 0.799 6 E CB -0.316 29.389 29.700 0.009 0.000 0.748 6 E HN 0.345 nan 8.360 nan 0.000 0.449 7 A N 1.201 123.663 122.820 -0.597 0.000 1.883 7 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 7 A C 2.389 179.655 177.584 -0.531 0.000 1.186 7 A CA 2.231 53.773 52.037 -0.826 0.000 0.624 7 A CB -1.071 17.723 19.000 -0.343 0.000 0.822 7 A HN 0.298 nan 8.150 nan 0.000 0.444 8 A N -0.266 122.366 122.820 -0.315 0.000 1.851 8 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 8 A C 2.225 179.678 177.584 -0.218 0.000 1.195 8 A CA 1.623 53.522 52.037 -0.231 0.000 0.622 8 A CB -0.774 18.137 19.000 -0.149 0.000 0.831 8 A HN 0.481 nan 8.150 nan 0.000 0.444 9 L N -0.544 120.572 121.223 -0.180 0.000 1.989 9 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 9 L C 2.621 179.425 176.870 -0.109 0.000 1.071 9 L CA 1.558 56.322 54.840 -0.127 0.000 0.749 9 L CB -0.752 41.254 42.059 -0.089 0.000 0.890 9 L HN 0.280 nan 8.230 nan 0.000 0.431 10 V N -0.606 119.232 119.914 -0.127 0.000 2.255 10 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 10 V C 2.544 178.675 176.094 0.061 0.000 1.051 10 V CA 2.284 64.585 62.300 0.002 0.000 1.018 10 V CB -0.856 30.992 31.823 0.042 0.000 0.641 10 V HN 0.531 nan 8.190 nan 0.000 0.445 11 H N 0.672 119.570 119.070 -0.287 0.000 2.352 11 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 11 H C 2.259 177.492 175.328 -0.159 0.000 1.097 11 H CA 2.357 58.187 56.048 -0.364 0.000 1.311 11 H CB -0.207 29.023 29.762 -0.888 0.000 1.377 11 H HN 0.586 nan 8.280 nan 0.000 0.504 12 E N -0.128 119.940 120.200 -0.219 0.000 2.031 12 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 12 E C 2.481 179.021 176.600 -0.099 0.000 0.994 12 E CA 0.992 57.254 56.400 -0.230 0.000 0.800 12 E CB -0.225 29.365 29.700 -0.184 0.000 0.752 12 E HN 0.560 nan 8.360 nan 0.000 0.447 13 A N 1.312 124.105 122.820 -0.045 0.000 1.908 13 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 13 A C 2.227 179.822 177.584 0.019 0.000 1.181 13 A CA 1.294 53.325 52.037 -0.011 0.000 0.627 13 A CB -0.755 18.247 19.000 0.003 0.000 0.818 13 A HN 0.138 nan 8.150 nan 0.000 0.445 14 L N -0.661 120.606 121.223 0.073 0.000 2.017 14 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 14 L C 2.554 179.479 176.870 0.091 0.000 1.073 14 L CA 1.203 56.109 54.840 0.110 0.000 0.745 14 L CB -0.670 41.530 42.059 0.235 0.000 0.894 14 L HN 0.257 nan 8.230 nan 0.000 0.432 15 V N 0.226 120.188 119.914 0.080 0.000 2.343 15 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 15 V C 2.802 178.897 176.094 0.002 0.000 1.051 15 V CA 1.778 64.099 62.300 0.036 0.000 1.036 15 V CB -0.986 30.801 31.823 -0.060 0.000 0.654 15 V HN 0.486 nan 8.190 nan 0.000 0.451 16 A N 0.249 123.058 122.820 -0.019 0.000 1.883 16 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 16 A C 2.226 179.807 177.584 -0.006 0.000 1.186 16 A CA 2.081 54.105 52.037 -0.021 0.000 0.624 16 A CB -0.469 18.515 19.000 -0.028 0.000 0.822 16 A HN 0.463 nan 8.150 nan 0.000 0.444 17 R N -1.094 119.408 120.500 0.004 0.000 2.313 17 R HA 0.239 4.579 4.340 -0.000 0.000 0.199 17 R C 1.248 177.555 176.300 0.012 0.000 0.958 17 R CA 0.584 56.687 56.100 0.005 0.000 1.047 17 R CB -0.712 29.590 30.300 0.004 0.000 0.955 17 R HN 0.837 nan 8.270 nan 0.000 0.481 18 G N 0.394 109.206 108.800 0.020 0.000 2.221 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 18 G C 0.443 175.363 174.900 0.033 0.000 1.041 18 G CA 0.363 45.478 45.100 0.025 0.000 0.807 18 G HN 0.393 nan 8.290 nan 0.000 0.502 19 L N -0.771 120.479 121.223 0.045 0.000 2.590 19 L HA 0.233 4.573 4.340 -0.000 0.000 0.227 19 L C 1.245 178.164 176.870 0.082 0.000 1.099 19 L CA -0.287 54.581 54.840 0.047 0.000 0.872 19 L CB 0.005 42.079 42.059 0.025 0.000 1.088 19 L HN 0.165 nan 8.230 nan 0.000 0.479 20 E N 1.304 121.575 120.200 0.119 0.000 2.437 20 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 20 E C -0.013 176.653 176.600 0.110 0.000 1.030 20 E CA 0.300 56.798 56.400 0.163 0.000 0.934 20 E CB 0.645 30.473 29.700 0.213 0.000 0.943 20 E HN 0.015 nan 8.360 nan 0.000 0.444 21 T N 4.541 119.162 114.554 0.111 0.000 2.916 21 T HA 0.109 4.459 4.350 -0.000 0.000 0.303 21 T C -2.144 172.575 174.700 0.032 0.000 1.025 21 T CA -0.962 61.169 62.100 0.052 0.000 1.142 21 T CB 0.181 69.061 68.868 0.021 0.000 0.947 21 T HN 0.131 nan 8.240 nan 0.000 0.544 22 P HA 0.155 nan 4.420 nan 0.000 0.248 22 P C -0.955 176.336 177.300 -0.014 0.000 1.254 22 P CA 0.016 63.117 63.100 0.002 0.000 1.252 22 P CB -0.132 31.563 31.700 -0.008 0.000 1.465 23 L N 3.369 124.595 121.223 0.005 0.000 2.386 23 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 23 L C -0.180 176.699 176.870 0.015 0.000 0.993 23 L CA -0.817 54.021 54.840 -0.003 0.000 0.819 23 L CB 1.784 43.843 42.059 0.000 0.000 1.294 23 L HN 0.069 nan 8.230 nan 0.000 0.414 24 R N 4.056 124.558 120.500 0.004 0.000 2.404 24 R HA 0.540 4.880 4.340 -0.000 0.000 0.291 24 R C -2.187 174.122 176.300 0.015 0.000 1.025 24 R CA -1.600 54.504 56.100 0.006 0.000 0.991 24 R CB 0.371 30.666 30.300 -0.008 0.000 1.053 24 R HN 0.500 nan 8.270 nan 0.000 0.479 25 P HA 0.043 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.918 177.300 0.002 0.000 1.208 25 P CA -0.915 62.199 63.100 0.024 0.000 0.777 25 P CB 0.065 31.775 31.700 0.016 0.000 0.875 26 P HA -0.068 nan 4.420 nan 0.000 0.250 26 P C 0.763 178.037 177.300 -0.044 0.000 1.198 26 P CA 0.439 63.542 63.100 0.005 0.000 1.118 26 P CB -0.127 31.588 31.700 0.026 0.000 1.208 27 V N 1.992 121.852 119.914 -0.090 0.000 2.407 27 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 27 V C 0.689 176.503 176.094 -0.466 0.000 1.055 27 V CA 1.530 63.673 62.300 -0.263 0.000 1.049 27 V CB -1.003 30.665 31.823 -0.258 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.848 117.235 119.070 0.022 0.000 2.954 28 H HA 0.337 4.893 4.556 -0.000 0.000 0.361 28 H C -0.604 174.738 175.328 0.024 0.000 1.122 28 H CA -0.606 55.455 56.048 0.021 0.000 1.217 28 H CB 1.230 31.005 29.762 0.021 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.250 123.540 120.200 0.151 0.000 2.346 29 E HA 0.058 4.408 4.350 -0.000 0.000 0.317 29 E C -0.454 176.195 176.600 0.083 0.000 1.404 29 E CA -0.174 56.282 56.400 0.093 0.000 1.534 29 E CB 0.343 30.084 29.700 0.069 0.000 1.309 29 E HN 0.307 nan 8.360 nan 0.000 0.499 30 M N 1.917 121.571 119.600 0.091 0.000 2.188 30 M HA 0.088 4.568 4.480 -0.000 0.000 0.357 30 M C -0.001 176.331 176.300 0.052 0.000 1.204 30 M CA -0.472 54.865 55.300 0.062 0.000 1.095 30 M CB 0.859 33.496 32.600 0.062 0.000 1.604 30 M HN 0.079 nan 8.290 nan 0.000 0.464 31 D N 3.104 123.528 120.400 0.039 0.000 2.455 31 D HA -0.048 4.592 4.640 -0.000 0.000 0.241 31 D C 0.408 176.730 176.300 0.037 0.000 1.138 31 D CA 0.307 54.329 54.000 0.036 0.000 0.877 31 D CB 0.762 41.580 40.800 0.029 0.000 1.187 31 D HN 0.742 nan 8.370 nan 0.000 0.451 32 N N 2.820 121.542 118.700 0.037 0.000 2.132 32 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 32 N C 1.284 176.811 175.510 0.029 0.000 1.015 32 N CA 1.447 54.519 53.050 0.037 0.000 0.864 32 N CB -0.018 38.489 38.487 0.032 0.000 1.006 32 N HN 0.586 nan 8.380 nan 0.000 0.430 33 E N -0.553 119.663 120.200 0.025 0.000 2.118 33 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 33 E C 1.577 178.191 176.600 0.023 0.000 0.992 33 E CA 1.525 57.938 56.400 0.022 0.000 0.804 33 E CB -0.173 29.543 29.700 0.026 0.000 0.741 33 E HN 0.410 nan 8.360 nan 0.000 0.458 34 T N 0.590 115.160 114.554 0.027 0.000 2.812 34 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 34 T C 1.783 176.506 174.700 0.039 0.000 1.042 34 T CA 0.747 62.864 62.100 0.028 0.000 1.140 34 T CB -0.079 68.804 68.868 0.025 0.000 0.870 34 T HN 0.106 nan 8.240 nan 0.000 0.445 35 R N 1.095 121.624 120.500 0.048 0.000 2.073 35 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 35 R C 2.589 178.928 176.300 0.066 0.000 1.134 35 R CA 1.258 57.399 56.100 0.067 0.000 0.952 35 R CB -0.167 30.177 30.300 0.073 0.000 0.850 35 R HN 0.364 nan 8.270 nan 0.000 0.433 36 K N 0.296 120.717 120.400 0.034 0.000 2.063 36 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 36 K C 2.309 178.906 176.600 -0.005 0.000 1.048 36 K CA 1.922 58.206 56.287 -0.005 0.000 0.928 36 K CB -0.111 32.347 32.500 -0.069 0.000 0.713 36 K HN 0.224 nan 8.250 nan 0.000 0.442 37 S N 1.407 117.114 115.700 0.012 0.000 2.368 37 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 37 S C 2.091 176.702 174.600 0.019 0.000 1.029 37 S CA 0.820 59.031 58.200 0.019 0.000 0.988 37 S CB -0.605 62.608 63.200 0.022 0.000 0.838 37 S HN 0.167 nan 8.310 nan 0.000 0.462 38 L N 0.884 122.130 121.223 0.038 0.000 2.017 38 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 38 L C 2.667 179.613 176.870 0.127 0.000 1.073 38 L CA 1.378 56.248 54.840 0.049 0.000 0.745 38 L CB -0.649 41.470 42.059 0.100 0.000 0.894 38 L HN 0.300 nan 8.230 nan 0.000 0.432 39 I N -0.081 120.596 120.570 0.178 0.000 2.226 39 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 39 I C 2.857 179.071 176.117 0.163 0.000 1.100 39 I CA 1.121 62.566 61.300 0.241 0.000 1.374 39 I CB -0.534 37.596 38.000 0.218 0.000 1.057 39 I HN 0.206 nan 8.210 nan 0.000 0.413 40 A N 1.179 124.042 122.820 0.072 0.000 1.892 40 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 40 A C 2.446 180.050 177.584 0.033 0.000 1.188 40 A CA 2.177 54.236 52.037 0.037 0.000 0.631 40 A CB -1.540 17.472 19.000 0.020 0.000 0.822 40 A HN 0.477 nan 8.150 nan 0.000 0.447 41 G N -1.253 107.540 108.800 -0.012 0.000 2.459 41 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 41 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 41 G C 1.493 176.346 174.900 -0.079 0.000 1.183 41 G CA 1.129 46.179 45.100 -0.084 0.000 0.776 41 G HN 0.687 nan 8.290 nan 0.000 0.552 42 H N -0.239 118.856 119.070 0.042 0.000 2.352 42 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 42 H C 2.775 178.132 175.328 0.049 0.000 1.097 42 H CA 1.462 57.537 56.048 0.045 0.000 1.311 42 H CB -0.155 29.640 29.762 0.055 0.000 1.377 42 H HN 0.207 nan 8.280 nan 0.000 0.504 43 M N 0.201 119.903 119.600 0.170 0.000 2.132 43 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 43 M C 2.348 178.690 176.300 0.069 0.000 1.065 43 M CA 1.106 56.473 55.300 0.112 0.000 1.122 43 M CB -1.244 31.404 32.600 0.081 0.000 1.365 43 M HN 0.142 nan 8.290 nan 0.000 0.411 44 T N 0.589 115.173 114.554 0.049 0.000 2.684 44 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 44 T C 1.775 176.493 174.700 0.030 0.000 1.036 44 T CA 1.321 63.438 62.100 0.029 0.000 1.148 44 T CB -0.132 68.744 68.868 0.013 0.000 0.863 44 T HN 0.319 nan 8.240 nan 0.000 0.436 45 E N 0.864 121.085 120.200 0.036 0.000 2.038 45 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 45 E C 2.329 178.958 176.600 0.048 0.000 1.000 45 E CA 0.920 57.343 56.400 0.039 0.000 0.803 45 E CB -0.505 29.227 29.700 0.053 0.000 0.750 45 E HN 0.508 nan 8.360 nan 0.000 0.448 46 I N 0.781 121.390 120.570 0.065 0.000 2.163 46 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 46 I C 2.647 178.790 176.117 0.044 0.000 1.085 46 I CA 1.248 62.583 61.300 0.058 0.000 1.347 46 I CB -0.308 37.735 38.000 0.072 0.000 1.044 46 I HN 0.105 nan 8.210 nan 0.000 0.408 47 M N -0.348 119.276 119.600 0.041 0.000 2.159 47 M HA -0.255 4.225 4.480 -0.000 0.000 0.263 47 M C 2.301 178.615 176.300 0.024 0.000 1.063 47 M CA 1.805 57.123 55.300 0.030 0.000 1.110 47 M CB -0.441 32.175 32.600 0.026 0.000 1.374 47 M HN 0.261 nan 8.290 nan 0.000 0.411 48 Q N 0.318 120.132 119.800 0.024 0.000 2.079 48 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 48 Q C 2.045 178.056 176.000 0.019 0.000 0.974 48 Q CA 1.135 56.949 55.803 0.018 0.000 0.840 48 Q CB -0.194 28.554 28.738 0.016 0.000 0.898 48 Q HN 0.525 nan 8.270 nan 0.000 0.430 49 L N 0.274 121.511 121.223 0.024 0.000 2.265 49 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 49 L C 1.751 178.634 176.870 0.021 0.000 1.117 49 L CA 0.699 55.552 54.840 0.022 0.000 0.782 49 L CB -0.067 42.008 42.059 0.027 0.000 0.914 49 L HN 0.236 nan 8.230 nan 0.000 0.441 50 L N -0.733 120.503 121.223 0.022 0.000 2.592 50 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 50 L C 0.377 177.257 176.870 0.017 0.000 1.127 50 L CA -0.127 54.726 54.840 0.021 0.000 0.884 50 L CB -0.133 41.941 42.059 0.025 0.000 1.065 50 L HN 0.316 nan 8.230 nan 0.000 0.457 51 N N 0.430 119.139 118.700 0.015 0.000 2.747 51 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 51 N C -0.340 175.177 175.510 0.011 0.000 1.107 51 N CA 0.742 53.800 53.050 0.012 0.000 0.707 51 N CB -1.642 36.851 38.487 0.011 0.000 1.054 51 N HN 0.290 nan 8.380 nan 0.000 0.555 52 L N 0.512 121.743 121.223 0.012 0.000 2.349 52 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 52 L C 0.909 177.784 176.870 0.008 0.000 1.115 52 L CA -0.459 54.387 54.840 0.010 0.000 0.820 52 L CB 0.659 42.725 42.059 0.012 0.000 1.135 52 L HN -0.070 nan 8.230 nan 0.000 0.445 53 D N 3.065 123.468 120.400 0.005 0.000 2.470 53 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 53 D C 1.024 177.325 176.300 0.002 0.000 1.196 53 D CA -0.008 53.994 54.000 0.004 0.000 0.979 53 D CB 0.457 41.258 40.800 0.002 0.000 1.059 53 D HN 0.396 nan 8.370 nan 0.000 0.515 54 L N 2.293 123.518 121.223 0.004 0.000 2.551 54 L HA -0.113 4.227 4.340 -0.000 0.000 0.230 54 L C 2.186 179.056 176.870 -0.001 0.000 1.163 54 L CA 0.680 55.522 54.840 0.003 0.000 0.826 54 L CB -0.253 41.809 42.059 0.005 0.000 0.943 54 L HN 0.426 nan 8.230 nan 0.000 0.452 55 A N -0.794 122.026 122.820 -0.001 0.000 2.016 55 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 55 A C 0.935 178.516 177.584 -0.005 0.000 1.162 55 A CA 0.298 52.333 52.037 -0.004 0.000 0.662 55 A CB -0.348 18.650 19.000 -0.003 0.000 0.812 55 A HN 0.370 nan 8.150 nan 0.000 0.450 56 D N 0.397 120.795 120.400 -0.004 0.000 2.455 56 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 56 D C 0.959 177.254 176.300 -0.008 0.000 1.138 56 D CA 0.534 54.530 54.000 -0.006 0.000 0.877 56 D CB 0.678 41.476 40.800 -0.004 0.000 1.187 56 D HN 0.365 nan 8.370 nan 0.000 0.451 57 D N 1.560 121.954 120.400 -0.010 0.000 2.158 57 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 57 D C 1.629 177.921 176.300 -0.014 0.000 0.995 57 D CA 1.258 55.250 54.000 -0.013 0.000 0.846 57 D CB -0.623 40.169 40.800 -0.014 0.000 0.941 57 D HN 0.269 nan 8.370 nan 0.000 0.456 58 S N -1.002 114.691 115.700 -0.012 0.000 2.402 58 S HA 0.039 4.509 4.470 -0.000 0.000 0.229 58 S C 1.870 176.464 174.600 -0.011 0.000 1.021 58 S CA 0.409 58.602 58.200 -0.012 0.000 0.974 58 S CB -0.201 62.993 63.200 -0.011 0.000 0.800 58 S HN 0.313 nan 8.310 nan 0.000 0.484 59 L N 0.290 121.509 121.223 -0.008 0.000 2.513 59 L HA 0.241 4.581 4.340 -0.000 0.000 0.222 59 L C 2.301 179.170 176.870 -0.003 0.000 1.096 59 L CA 0.188 55.025 54.840 -0.005 0.000 0.857 59 L CB -0.309 41.750 42.059 -0.001 0.000 1.026 59 L HN 0.395 nan 8.230 nan 0.000 0.469 60 M N 0.161 119.757 119.600 -0.006 0.000 2.089 60 M HA -0.255 4.225 4.480 -0.000 0.000 0.257 60 M C 1.661 177.958 176.300 -0.004 0.000 1.071 60 M CA 1.904 57.200 55.300 -0.007 0.000 1.096 60 M CB 0.092 32.683 32.600 -0.014 0.000 1.330 60 M HN 0.113 nan 8.290 nan 0.000 0.403 61 E N -0.681 119.514 120.200 -0.008 0.000 2.489 61 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 61 E C 1.734 178.353 176.600 0.032 0.000 1.057 61 E CA 0.657 57.058 56.400 0.002 0.000 0.866 61 E CB -0.282 29.401 29.700 -0.028 0.000 0.916 61 E HN 0.542 nan 8.360 nan 0.000 0.500 62 T N 1.561 116.122 114.554 0.012 0.000 2.635 62 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 62 T C -0.812 173.889 174.700 0.002 0.000 1.040 62 T CA 1.544 63.644 62.100 0.000 0.000 1.156 62 T CB -1.127 67.736 68.868 -0.008 0.000 0.863 62 T HN 0.174 nan 8.240 nan 0.000 0.430 63 P HA -0.133 nan 4.420 nan 0.000 0.216 63 P C 1.429 178.741 177.300 0.021 0.000 1.150 63 P CA 1.021 64.132 63.100 0.018 0.000 0.837 63 P CB -0.117 31.604 31.700 0.035 0.000 0.786 64 H N 0.097 119.147 119.070 -0.034 0.000 2.326 64 H HA 0.000 4.556 4.556 -0.000 0.000 0.301 64 H C 1.971 177.265 175.328 -0.057 0.000 1.081 64 H CA 1.467 57.495 56.048 -0.034 0.000 1.334 64 H CB -0.011 29.735 29.762 -0.027 0.000 1.385 64 H HN -0.022 nan 8.280 nan 0.000 0.504 65 R N -0.023 120.524 120.500 0.078 0.000 2.091 65 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 65 R C 2.713 178.921 176.300 -0.153 0.000 1.136 65 R CA 1.593 57.687 56.100 -0.010 0.000 0.959 65 R CB -0.110 30.188 30.300 -0.004 0.000 0.856 65 R HN 0.356 nan 8.270 nan 0.000 0.437 66 I N 0.360 120.813 120.570 -0.195 0.000 2.252 66 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 66 I C 2.598 178.440 176.117 -0.459 0.000 1.102 66 I CA 1.052 62.119 61.300 -0.389 0.000 1.385 66 I CB -0.423 37.369 38.000 -0.346 0.000 1.064 66 I HN 0.200 nan 8.210 nan 0.000 0.414 67 A N 0.873 123.544 122.820 -0.248 0.000 1.877 67 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 67 A C 2.410 179.903 177.584 -0.152 0.000 1.186 67 A CA 1.891 53.844 52.037 -0.140 0.000 0.620 67 A CB -0.546 18.376 19.000 -0.129 0.000 0.822 67 A HN 0.328 nan 8.150 nan 0.000 0.443 68 K N -0.965 119.289 120.400 -0.243 0.000 2.057 68 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 68 K C 2.142 178.659 176.600 -0.138 0.000 1.049 68 K CA 1.677 57.849 56.287 -0.191 0.000 0.931 68 K CB -0.243 32.141 32.500 -0.193 0.000 0.714 68 K HN 0.554 nan 8.250 nan 0.000 0.440 69 M N -0.180 119.302 119.600 -0.197 0.000 2.067 69 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 69 M C 1.702 177.899 176.300 -0.172 0.000 1.069 69 M CA 1.631 56.799 55.300 -0.220 0.000 1.117 69 M CB -0.174 32.237 32.600 -0.315 0.000 1.334 69 M HN 0.118 nan 8.290 nan 0.000 0.407 70 Y N -0.040 120.153 120.300 -0.177 0.000 2.145 70 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 70 Y C 2.477 178.376 175.900 -0.000 0.000 1.145 70 Y CA 1.378 59.393 58.100 -0.142 0.000 1.148 70 Y CB -1.490 37.029 38.460 0.098 0.000 0.981 70 Y HN 0.081 nan 8.280 nan 0.000 0.507 71 V N 0.092 120.111 119.914 0.176 0.000 2.255 71 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 71 V C 1.698 177.821 176.094 0.048 0.000 1.038 71 V CA 2.178 64.546 62.300 0.114 0.000 1.008 71 V CB -0.499 31.368 31.823 0.074 0.000 0.645 71 V HN 0.261 nan 8.190 nan 0.000 0.449 72 D N -1.068 119.332 120.400 -0.001 0.000 2.333 72 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 72 D C 1.600 177.873 176.300 -0.045 0.000 0.984 72 D CA 0.507 54.495 54.000 -0.019 0.000 0.873 72 D CB 0.499 41.283 40.800 -0.027 0.000 0.935 72 D HN 0.614 nan 8.370 nan 0.000 0.521 73 E N 0.218 120.370 120.200 -0.081 0.000 3.076 73 E HA 0.170 4.520 4.350 -0.000 0.000 0.279 73 E C 2.025 178.521 176.600 -0.173 0.000 0.945 73 E CA -0.354 55.974 56.400 -0.118 0.000 1.046 73 E CB -0.000 29.620 29.700 -0.133 0.000 2.828 73 E HN 0.025 nan 8.360 nan 0.000 0.582 74 I N -0.412 119.985 120.570 -0.289 0.000 2.597 74 I HA -0.180 3.990 4.170 -0.000 0.000 0.262 74 I C 0.747 176.645 176.117 -0.366 0.000 1.194 74 I CA 1.464 62.522 61.300 -0.404 0.000 1.437 74 I CB -0.174 37.481 38.000 -0.576 0.000 1.096 74 I HN 0.031 nan 8.210 nan 0.000 0.451 75 F N 1.315 121.198 119.950 -0.111 0.000 2.683 75 F HA 0.261 4.788 4.527 -0.000 0.000 0.306 75 F C 2.317 178.004 175.800 -0.188 0.000 1.102 75 F CA -0.416 57.483 58.000 -0.167 0.000 1.244 75 F CB -0.661 38.248 39.000 -0.152 0.000 1.029 75 F HN 0.128 nan 8.300 nan 0.000 0.545 76 S N -0.575 115.103 115.700 -0.036 0.000 2.440 76 S HA -0.156 4.314 4.470 -0.000 0.000 0.240 76 S C 2.290 176.750 174.600 -0.234 0.000 1.014 76 S CA 1.295 59.444 58.200 -0.085 0.000 0.980 76 S CB -0.923 62.236 63.200 -0.068 0.000 0.775 76 S HN 0.391 nan 8.310 nan 0.000 0.499 77 G N 1.175 109.714 108.800 -0.435 0.000 2.598 77 G HA2 0.125 4.085 3.960 -0.000 0.000 0.215 77 G HA3 0.125 4.085 3.960 -0.000 0.000 0.215 77 G C 1.255 175.543 174.900 -1.020 0.000 1.131 77 G CA 0.349 44.787 45.100 -1.104 0.000 0.785 77 G HN 0.542 nan 8.290 nan 0.000 0.539 78 L N -0.053 120.895 121.223 -0.459 0.000 2.217 78 L HA 0.087 4.427 4.340 -0.000 0.000 0.211 78 L C 0.738 177.497 176.870 -0.185 0.000 1.107 78 L CA 0.322 54.987 54.840 -0.293 0.000 0.783 78 L CB -0.011 41.953 42.059 -0.159 0.000 0.919 78 L HN 0.078 nan 8.230 nan 0.000 0.442 79 D N -1.127 119.196 120.400 -0.129 0.000 2.396 79 D HA 0.031 4.671 4.640 -0.000 0.000 0.225 79 D C 0.529 176.921 176.300 0.152 0.000 1.121 79 D CA -0.351 53.668 54.000 0.032 0.000 0.853 79 D CB 0.686 41.515 40.800 0.048 0.000 1.043 79 D HN 0.009 nan 8.370 nan 0.000 0.500 80 Y N 2.378 122.800 120.300 0.203 0.000 2.716 80 Y HA -0.045 4.505 4.550 -0.000 0.000 0.302 80 Y C 2.186 178.188 175.900 0.170 0.000 1.160 80 Y CA 0.796 59.056 58.100 0.266 0.000 1.362 80 Y CB -0.026 38.480 38.460 0.077 0.000 0.988 80 Y HN 0.599 nan 8.280 nan 0.000 0.546 81 A N -0.250 122.717 122.820 0.244 0.000 2.119 81 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 81 A C 1.681 179.356 177.584 0.152 0.000 1.152 81 A CA 1.042 53.177 52.037 0.162 0.000 0.708 81 A CB -0.207 18.862 19.000 0.115 0.000 0.805 81 A HN 0.350 nan 8.150 nan 0.000 0.460 82 N N -0.963 117.857 118.700 0.200 0.000 2.268 82 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 82 N C -0.382 175.215 175.510 0.145 0.000 1.124 82 N CA -0.181 52.976 53.050 0.178 0.000 0.838 82 N CB -0.035 38.560 38.487 0.179 0.000 0.994 82 N HN 0.468 nan 8.380 nan 0.000 0.489 83 F N 4.437 124.283 119.950 -0.175 0.000 2.529 83 F HA 0.154 4.681 4.527 -0.000 0.000 0.365 83 F C -1.544 174.048 175.800 -0.347 0.000 1.102 83 F CA -1.744 55.828 58.000 -0.714 0.000 1.271 83 F CB 0.464 39.131 39.000 -0.556 0.000 1.120 83 F HN 0.007 nan 8.300 nan 0.000 0.579 84 P HA -0.011 nan 4.420 nan 0.000 0.269 84 P C -1.448 175.739 177.300 -0.188 0.000 1.209 84 P CA -0.152 62.679 63.100 -0.449 0.000 0.776 84 P CB 0.508 31.888 31.700 -0.534 0.000 0.876 85 K N 2.831 123.187 120.400 -0.073 0.000 2.378 85 K HA 0.249 4.569 4.320 -0.000 0.000 0.288 85 K C 0.288 176.884 176.600 -0.007 0.000 1.057 85 K CA -0.405 55.884 56.287 0.003 0.000 0.971 85 K CB 0.211 32.712 32.500 0.001 0.000 0.975 85 K HN 0.372 nan 8.250 nan 0.000 0.475 86 I N 3.482 124.077 120.570 0.042 0.000 2.395 86 I HA 0.097 4.266 4.170 -0.000 0.000 0.289 86 I C 0.806 176.938 176.117 0.024 0.000 1.023 86 I CA -0.156 61.164 61.300 0.034 0.000 1.350 86 I CB 0.855 38.911 38.000 0.093 0.000 1.409 86 I HN 0.641 nan 8.210 nan 0.000 0.507 87 T N 5.466 120.026 114.554 0.010 0.000 2.861 87 T HA 0.844 5.194 4.350 -0.000 0.000 0.287 87 T C -0.632 174.076 174.700 0.014 0.000 1.003 87 T CA -0.740 61.368 62.100 0.013 0.000 0.977 87 T CB 1.973 70.847 68.868 0.010 0.000 0.996 87 T HN 0.353 nan 8.240 nan 0.000 0.448 88 L N 2.611 123.845 121.223 0.020 0.000 2.376 88 L HA 0.785 5.125 4.340 -0.000 0.000 0.258 88 L C -0.626 176.263 176.870 0.031 0.000 1.013 88 L CA -1.442 53.413 54.840 0.026 0.000 0.822 88 L CB 2.288 44.362 42.059 0.025 0.000 1.388 88 L HN 0.837 nan 8.230 nan 0.000 0.413 89 I N -2.567 118.028 120.570 0.040 0.000 2.934 89 I HA 0.523 4.693 4.170 -0.000 0.000 0.306 89 I C -0.562 175.580 176.117 0.042 0.000 1.110 89 I CA -0.825 60.498 61.300 0.037 0.000 1.019 89 I CB 2.094 40.116 38.000 0.037 0.000 1.227 89 I HN 0.586 nan 8.210 nan 0.000 0.434 90 E N 2.781 123.002 120.200 0.034 0.000 2.417 90 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 90 E C -0.061 176.561 176.600 0.037 0.000 1.000 90 E CA -0.118 56.302 56.400 0.033 0.000 0.919 90 E CB 0.532 30.247 29.700 0.025 0.000 0.955 90 E HN 0.614 nan 8.360 nan 0.000 0.455 91 N N 4.341 123.066 118.700 0.042 0.000 3.167 91 N HA -0.036 4.704 4.740 -0.000 0.000 0.318 91 N C 0.118 175.644 175.510 0.027 0.000 1.268 91 N CA 0.328 53.402 53.050 0.040 0.000 1.197 91 N CB 0.054 38.569 38.487 0.046 0.000 1.464 91 N HN 0.417 nan 8.380 nan 0.000 0.555 92 K N 0.110 120.524 120.400 0.024 0.000 2.211 92 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 92 K C 1.289 177.897 176.600 0.014 0.000 1.050 92 K CA 1.133 57.431 56.287 0.017 0.000 0.945 92 K CB 0.046 32.556 32.500 0.016 0.000 0.732 92 K HN 0.336 nan 8.250 nan 0.000 0.451 93 M N 0.921 120.530 119.600 0.016 0.000 2.446 93 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 93 M C 0.070 176.374 176.300 0.007 0.000 1.066 93 M CA 1.163 56.470 55.300 0.012 0.000 1.087 93 M CB -0.417 32.191 32.600 0.013 0.000 1.406 93 M HN -0.035 nan 8.290 nan 0.000 0.459 94 K N -0.240 120.165 120.400 0.008 0.000 3.096 94 K HA -0.127 4.193 4.320 -0.000 0.000 0.266 94 K C -0.983 175.615 176.600 -0.004 0.000 1.043 94 K CA -0.092 56.198 56.287 0.004 0.000 0.758 94 K CB -2.432 30.069 32.500 0.002 0.000 1.260 94 K HN 0.199 nan 8.250 nan 0.000 0.481 95 V N 2.361 122.271 119.914 -0.007 0.000 2.470 95 V HA 0.013 4.133 4.120 -0.000 0.000 0.276 95 V C 1.067 177.139 176.094 -0.036 0.000 1.040 95 V CA 0.561 62.846 62.300 -0.024 0.000 1.008 95 V CB 0.954 32.756 31.823 -0.035 0.000 0.990 95 V HN 0.390 nan 8.190 nan 0.000 0.477 96 D N 2.742 123.119 120.400 -0.039 0.000 2.720 96 D HA 0.209 4.849 4.640 -0.000 0.000 0.285 96 D C 0.059 176.323 176.300 -0.059 0.000 1.359 96 D CA -0.318 53.655 54.000 -0.045 0.000 0.818 96 D CB 0.694 41.474 40.800 -0.033 0.000 1.108 96 D HN 0.405 nan 8.370 nan 0.000 0.474 97 E N 0.946 121.106 120.200 -0.067 0.000 2.312 97 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 97 E C 0.385 176.935 176.600 -0.084 0.000 0.894 97 E CA -0.788 55.575 56.400 -0.061 0.000 0.773 97 E CB 2.570 32.248 29.700 -0.036 0.000 1.241 97 E HN 0.287 nan 8.360 nan 0.000 0.432 98 M N -0.187 119.390 119.600 -0.038 0.000 2.243 98 M HA 0.340 4.820 4.480 -0.000 0.000 0.341 98 M C -0.519 175.748 176.300 -0.055 0.000 1.130 98 M CA -0.320 54.973 55.300 -0.012 0.000 1.162 98 M CB 0.358 33.101 32.600 0.239 0.000 1.497 98 M HN -0.037 nan 8.290 nan 0.000 0.456 99 V N 3.069 122.878 119.914 -0.175 0.000 2.398 99 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 99 V C -0.143 175.980 176.094 0.049 0.000 1.026 99 V CA -0.428 61.813 62.300 -0.100 0.000 0.868 99 V CB 1.661 33.365 31.823 -0.198 0.000 0.982 99 V HN 1.023 nan 8.190 nan 0.000 0.443 100 T N 4.446 119.051 114.554 0.086 0.000 2.792 100 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 100 T C -0.425 174.330 174.700 0.091 0.000 0.990 100 T CA -0.421 61.750 62.100 0.119 0.000 0.960 100 T CB 1.659 70.585 68.868 0.097 0.000 0.939 100 T HN 0.304 nan 8.240 nan 0.000 0.439 101 V N 5.296 125.271 119.914 0.101 0.000 2.357 101 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 101 V C 0.394 176.514 176.094 0.043 0.000 1.018 101 V CA -0.910 61.431 62.300 0.068 0.000 0.841 101 V CB 0.880 32.748 31.823 0.075 0.000 0.991 101 V HN 0.825 nan 8.190 nan 0.000 0.437 102 R N 2.421 122.928 120.500 0.013 0.000 2.782 102 R HA 0.626 4.966 4.340 -0.000 0.000 0.258 102 R C -0.594 175.699 176.300 -0.012 0.000 1.055 102 R CA -0.782 55.306 56.100 -0.020 0.000 1.065 102 R CB 0.704 30.966 30.300 -0.064 0.000 1.172 102 R HN 0.485 nan 8.270 nan 0.000 0.510 103 D N 0.295 120.679 120.400 -0.026 0.000 2.686 103 D HA -0.161 4.479 4.640 -0.000 0.000 0.235 103 D C -0.466 175.829 176.300 -0.007 0.000 1.160 103 D CA 0.999 54.986 54.000 -0.021 0.000 0.645 103 D CB -0.999 39.790 40.800 -0.018 0.000 1.039 103 D HN 0.487 nan 8.370 nan 0.000 0.423 104 I N 0.678 121.247 120.570 -0.001 0.000 2.471 104 I HA -0.019 4.151 4.170 -0.000 0.000 0.286 104 I C 1.253 177.371 176.117 0.001 0.000 1.079 104 I CA 0.095 61.398 61.300 0.005 0.000 1.398 104 I CB 0.775 38.784 38.000 0.015 0.000 1.403 104 I HN -0.189 nan 8.210 nan 0.000 0.530 105 T N 7.907 122.461 114.554 -0.001 0.000 2.867 105 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 105 T C -0.258 174.441 174.700 -0.003 0.000 0.989 105 T CA 0.163 62.261 62.100 -0.004 0.000 1.159 105 T CB 0.187 69.051 68.868 -0.006 0.000 0.928 105 T HN 0.336 nan 8.240 nan 0.000 0.538 106 L N 4.736 125.955 121.223 -0.005 0.000 2.404 106 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 106 L C -0.249 176.612 176.870 -0.015 0.000 0.980 106 L CA -0.542 54.294 54.840 -0.005 0.000 0.836 106 L CB 1.594 43.654 42.059 0.001 0.000 1.238 106 L HN 0.727 nan 8.230 nan 0.000 0.408 107 T N 0.634 115.176 114.554 -0.021 0.000 2.809 107 T HA 0.642 4.992 4.350 -0.000 0.000 0.296 107 T C -0.410 174.268 174.700 -0.036 0.000 1.015 107 T CA -0.519 61.562 62.100 -0.030 0.000 0.954 107 T CB 1.623 70.467 68.868 -0.039 0.000 0.950 107 T HN 0.492 nan 8.240 nan 0.000 0.450 108 S N 1.974 117.654 115.700 -0.034 0.000 2.851 108 S HA 0.855 5.324 4.470 -0.000 0.000 0.317 108 S C -1.021 173.570 174.600 -0.015 0.000 1.144 108 S CA -0.616 57.569 58.200 -0.024 0.000 0.862 108 S CB 1.781 64.973 63.200 -0.014 0.000 1.259 108 S HN 0.844 nan 8.310 nan 0.000 0.564 109 T N 1.536 116.100 114.554 0.018 0.000 2.879 109 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 109 T C -0.239 174.508 174.700 0.079 0.000 0.993 109 T CA -0.535 61.591 62.100 0.043 0.000 0.975 109 T CB 0.240 69.134 68.868 0.044 0.000 0.981 109 T HN 0.946 nan 8.240 nan 0.000 0.439 110 C N 3.121 122.509 119.300 0.147 0.000 2.632 110 C HA 0.357 4.817 4.460 -0.000 0.000 0.415 110 C C 1.764 176.914 174.990 0.266 0.000 1.332 110 C CA -0.525 58.625 59.018 0.221 0.000 1.874 110 C CB -0.605 27.323 27.740 0.314 0.000 2.596 110 C HN 1.076 nan 8.230 nan 0.000 0.590 111 E N 2.583 122.921 120.200 0.230 0.000 2.482 111 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 111 E C 1.639 178.423 176.600 0.307 0.000 1.047 111 E CA 1.131 57.731 56.400 0.334 0.000 0.869 111 E CB -0.066 29.747 29.700 0.187 0.000 0.836 111 E HN 0.891 nan 8.360 nan 0.000 0.520 112 S N 0.496 116.341 115.700 0.242 0.000 2.395 112 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 112 S C 1.186 175.771 174.600 -0.026 0.000 1.027 112 S CA 1.036 59.302 58.200 0.110 0.000 0.965 112 S CB -0.310 63.013 63.200 0.206 0.000 0.812 112 S HN 0.443 nan 8.310 nan 0.000 0.482 113 H N -1.167 118.021 119.070 0.197 0.000 3.233 113 H HA 0.433 4.989 4.556 -0.000 0.000 0.263 113 H C -0.708 174.822 175.328 0.337 0.000 1.168 113 H CA -0.674 55.484 56.048 0.184 0.000 1.159 113 H CB 0.275 30.128 29.762 0.151 0.000 1.593 113 H HN 0.176 nan 8.280 nan 0.000 0.580 114 F N 0.384 120.452 119.950 0.198 0.000 3.074 114 F HA -0.210 4.317 4.527 -0.000 0.000 0.287 114 F C -0.378 175.548 175.800 0.209 0.000 0.932 114 F CA -0.037 58.086 58.000 0.206 0.000 0.995 114 F CB -2.032 37.075 39.000 0.177 0.000 0.966 114 F HN -0.065 nan 8.300 nan 0.000 0.721 115 V N -0.624 119.484 119.914 0.323 0.000 2.881 115 V HA 0.443 4.563 4.120 -0.000 0.000 0.316 115 V C 0.829 177.017 176.094 0.156 0.000 1.070 115 V CA -0.928 61.503 62.300 0.218 0.000 0.976 115 V CB 2.153 34.105 31.823 0.214 0.000 1.038 115 V HN 0.182 nan 8.190 nan 0.000 0.446 116 T N 4.454 119.074 114.554 0.109 0.000 2.908 116 T HA 0.261 4.611 4.350 -0.000 0.000 0.301 116 T C -0.166 174.626 174.700 0.153 0.000 1.019 116 T CA 0.752 62.902 62.100 0.082 0.000 1.152 116 T CB -0.265 68.592 68.868 -0.019 0.000 0.966 116 T HN 0.343 nan 8.240 nan 0.000 0.540 117 I N 3.082 123.677 120.570 0.042 0.000 2.389 117 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 117 I C -0.358 175.740 176.117 -0.032 0.000 0.999 117 I CA -0.775 60.471 61.300 -0.089 0.000 1.129 117 I CB 1.781 39.642 38.000 -0.232 0.000 1.288 117 I HN 0.546 nan 8.210 nan 0.000 0.444 118 D N 5.233 125.639 120.400 0.009 0.000 2.381 118 D HA 0.699 5.339 4.640 -0.000 0.000 0.235 118 D C -0.262 176.026 176.300 -0.020 0.000 1.068 118 D CA -0.091 53.930 54.000 0.035 0.000 0.832 118 D CB 1.532 42.424 40.800 0.153 0.000 1.101 118 D HN 0.687 nan 8.370 nan 0.000 0.515 119 G N 2.252 111.038 108.800 -0.024 0.000 2.721 119 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 119 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 119 G C -1.349 173.541 174.900 -0.016 0.000 1.383 119 G CA -0.851 44.233 45.100 -0.027 0.000 0.788 119 G HN 0.367 nan 8.290 nan 0.000 0.500 120 K N -0.526 119.863 120.400 -0.017 0.000 2.468 120 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 120 K C -0.703 175.892 176.600 -0.009 0.000 0.932 120 K CA -0.617 55.660 56.287 -0.016 0.000 0.794 120 K CB 2.592 35.075 32.500 -0.029 0.000 1.241 120 K HN 0.735 nan 8.250 nan 0.000 0.428 121 A N 1.427 124.247 122.820 0.001 0.000 2.337 121 A HA 0.736 5.056 4.320 -0.000 0.000 0.331 121 A C -0.771 176.823 177.584 0.015 0.000 1.137 121 A CA -0.515 51.531 52.037 0.015 0.000 0.807 121 A CB 1.369 20.386 19.000 0.028 0.000 1.250 121 A HN 0.541 nan 8.150 nan 0.000 0.468 122 T N 1.201 115.778 114.554 0.038 0.000 2.881 122 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 122 T C -0.991 173.803 174.700 0.157 0.000 0.990 122 T CA -0.274 61.855 62.100 0.048 0.000 0.976 122 T CB 1.161 69.999 68.868 -0.051 0.000 0.970 122 T HN 0.496 nan 8.240 nan 0.000 0.438 123 V N 2.486 122.483 119.914 0.138 0.000 2.540 123 V HA 0.912 5.032 4.120 -0.000 0.000 0.302 123 V C -0.232 175.955 176.094 0.155 0.000 1.035 123 V CA -0.719 61.650 62.300 0.114 0.000 0.873 123 V CB 1.633 33.489 31.823 0.056 0.000 0.992 123 V HN 1.091 nan 8.190 nan 0.000 0.428 124 A N 4.627 127.475 122.820 0.045 0.000 2.435 124 A HA 1.029 5.349 4.320 -0.000 0.000 0.304 124 A C -1.469 176.133 177.584 0.029 0.000 1.064 124 A CA -0.583 51.496 52.037 0.070 0.000 0.727 124 A CB 1.972 21.042 19.000 0.117 0.000 1.284 124 A HN 1.511 nan 8.150 nan 0.000 0.415 125 Y N -0.886 119.467 120.300 0.088 0.000 2.558 125 Y HA 0.710 5.260 4.550 -0.000 0.000 0.333 125 Y C -1.686 174.355 175.900 0.235 0.000 1.125 125 Y CA -1.476 56.737 58.100 0.189 0.000 1.039 125 Y CB 0.706 39.211 38.460 0.075 0.000 1.331 125 Y HN 0.521 nan 8.280 nan 0.000 0.456 126 I N 4.553 125.207 120.570 0.140 0.000 2.307 126 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 126 I C -2.424 173.680 176.117 -0.022 0.000 1.021 126 I CA -2.100 59.160 61.300 -0.066 0.000 1.224 126 I CB 1.395 39.367 38.000 -0.047 0.000 1.376 126 I HN 0.401 nan 8.210 nan 0.000 0.470 127 P HA 0.052 nan 4.420 nan 0.000 0.265 127 P C -0.089 177.258 177.300 0.078 0.000 1.193 127 P CA 0.058 63.200 63.100 0.071 0.000 0.765 127 P CB 1.154 32.847 31.700 -0.011 0.000 0.823 128 K N 2.299 122.771 120.400 0.120 0.000 2.786 128 K HA 0.063 4.383 4.320 -0.000 0.000 0.224 128 K C 0.788 177.423 176.600 0.060 0.000 1.089 128 K CA 0.147 56.476 56.287 0.071 0.000 1.162 128 K CB -0.007 32.536 32.500 0.072 0.000 1.585 128 K HN 0.239 nan 8.250 nan 0.000 0.466 129 D N 0.397 120.834 120.400 0.061 0.000 2.301 129 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 129 D C 0.271 176.605 176.300 0.057 0.000 0.979 129 D CA 0.449 54.478 54.000 0.048 0.000 0.874 129 D CB 0.655 41.477 40.800 0.036 0.000 0.968 129 D HN 0.250 nan 8.370 nan 0.000 0.510 130 S N -0.420 115.327 115.700 0.079 0.000 2.599 130 S HA 0.626 5.096 4.470 -0.000 0.000 0.294 130 S C -0.572 174.115 174.600 0.144 0.000 1.094 130 S CA -0.847 57.405 58.200 0.085 0.000 0.931 130 S CB 2.738 65.974 63.200 0.060 0.000 1.093 130 S HN -0.173 nan 8.310 nan 0.000 0.488 131 V N 2.268 122.263 119.914 0.135 0.000 2.417 131 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 131 V C -0.026 176.148 176.094 0.133 0.000 1.024 131 V CA -0.765 61.656 62.300 0.202 0.000 0.861 131 V CB 1.345 33.255 31.823 0.144 0.000 0.985 131 V HN 0.944 nan 8.190 nan 0.000 0.436 132 I N 3.156 123.794 120.570 0.114 0.000 2.612 132 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 132 I C 1.113 177.254 176.117 0.041 0.000 1.011 132 I CA -0.027 61.279 61.300 0.010 0.000 1.326 132 I CB 1.186 39.108 38.000 -0.131 0.000 1.427 132 I HN 0.744 nan 8.210 nan 0.000 0.537 133 G N 5.890 114.701 108.800 0.018 0.000 2.380 133 G HA2 0.158 4.118 3.960 -0.000 0.000 0.242 133 G HA3 0.158 4.118 3.960 -0.000 0.000 0.242 133 G C 0.752 175.664 174.900 0.021 0.000 1.298 133 G CA -0.389 44.725 45.100 0.023 0.000 0.878 133 G HN 0.791 nan 8.290 nan 0.000 0.542 134 L N 2.322 123.569 121.223 0.039 0.000 1.990 134 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 134 L C 3.273 180.154 176.870 0.019 0.000 1.072 134 L CA 2.045 56.911 54.840 0.043 0.000 0.755 134 L CB -0.515 41.574 42.059 0.049 0.000 0.889 134 L HN 0.733 nan 8.230 nan 0.000 0.432 135 S N -0.631 115.073 115.700 0.007 0.000 2.400 135 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 135 S C 1.905 176.490 174.600 -0.025 0.000 1.025 135 S CA 0.849 59.045 58.200 -0.007 0.000 0.993 135 S CB -0.334 62.860 63.200 -0.010 0.000 0.808 135 S HN 0.294 nan 8.310 nan 0.000 0.478 136 K N 1.671 122.052 120.400 -0.032 0.000 2.152 136 K HA 0.092 4.412 4.320 -0.000 0.000 0.206 136 K C 2.003 178.565 176.600 -0.062 0.000 1.048 136 K CA 1.127 57.378 56.287 -0.061 0.000 0.933 136 K CB -0.866 31.601 32.500 -0.056 0.000 0.721 136 K HN 0.531 nan 8.250 nan 0.000 0.447 137 I N 1.477 122.025 120.570 -0.038 0.000 2.315 137 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 137 I C 1.981 178.094 176.117 -0.006 0.000 1.117 137 I CA 0.978 62.262 61.300 -0.026 0.000 1.404 137 I CB -0.335 37.661 38.000 -0.007 0.000 1.071 137 I HN 0.250 nan 8.210 nan 0.000 0.419 138 N N 1.087 119.783 118.700 -0.007 0.000 2.080 138 N HA -0.151 4.589 4.740 -0.000 0.000 0.189 138 N C 1.938 177.441 175.510 -0.011 0.000 1.036 138 N CA 1.180 54.229 53.050 -0.002 0.000 0.846 138 N CB -0.203 38.281 38.487 -0.004 0.000 1.015 138 N HN 0.393 nan 8.380 nan 0.000 0.423 139 R N 0.888 121.364 120.500 -0.041 0.000 2.105 139 R HA -0.036 4.304 4.340 -0.000 0.000 0.239 139 R C 2.307 178.557 176.300 -0.083 0.000 1.135 139 R CA 0.906 56.962 56.100 -0.074 0.000 0.967 139 R CB -0.405 29.823 30.300 -0.121 0.000 0.861 139 R HN 0.288 nan 8.270 nan 0.000 0.442 140 I N 0.322 120.844 120.570 -0.080 0.000 2.202 140 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 140 I C 2.356 178.599 176.117 0.209 0.000 1.091 140 I CA 1.058 62.356 61.300 -0.003 0.000 1.368 140 I CB -0.276 37.742 38.000 0.029 0.000 1.058 140 I HN -0.050 nan 8.210 nan 0.000 0.410 141 V N 0.426 120.421 119.914 0.135 0.000 2.287 141 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 141 V C 2.530 178.705 176.094 0.134 0.000 1.053 141 V CA 1.763 64.152 62.300 0.147 0.000 1.027 141 V CB -0.680 31.186 31.823 0.072 0.000 0.646 141 V HN 0.461 nan 8.190 nan 0.000 0.447 142 Q N -1.234 118.606 119.800 0.066 0.000 2.124 142 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 142 Q C 2.096 178.094 176.000 -0.003 0.000 0.977 142 Q CA 1.754 57.570 55.803 0.022 0.000 0.850 142 Q CB -0.485 28.249 28.738 -0.006 0.000 0.901 142 Q HN 0.690 nan 8.270 nan 0.000 0.429 143 F N 0.597 120.438 119.950 -0.182 0.000 2.069 143 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 143 F C 1.776 177.334 175.800 -0.404 0.000 1.113 143 F CA 1.485 59.262 58.000 -0.372 0.000 1.214 143 F CB -0.456 38.168 39.000 -0.627 0.000 0.978 143 F HN -0.035 nan 8.300 nan 0.000 0.474 144 F N 0.251 120.178 119.950 -0.038 0.000 2.407 144 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 144 F C 2.454 178.176 175.800 -0.131 0.000 1.097 144 F CA 0.878 58.804 58.000 -0.123 0.000 1.422 144 F CB -1.246 37.785 39.000 0.053 0.000 1.067 144 F HN 0.090 nan 8.300 nan 0.000 0.539 145 A N -0.903 121.943 122.820 0.044 0.000 1.929 145 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 145 A C 1.479 179.036 177.584 -0.044 0.000 1.176 145 A CA 0.700 52.745 52.037 0.012 0.000 0.628 145 A CB -0.435 18.575 19.000 0.016 0.000 0.816 145 A HN 0.129 nan 8.150 nan 0.000 0.444 146 Q N 1.144 120.874 119.800 -0.115 0.000 3.107 146 Q HA 0.268 4.608 4.340 -0.000 0.000 0.268 146 Q C -0.592 175.371 176.000 -0.062 0.000 1.382 146 Q CA 0.586 56.325 55.803 -0.107 0.000 0.927 146 Q CB -0.508 28.134 28.738 -0.160 0.000 1.755 146 Q HN 0.565 nan 8.270 nan 0.000 0.545 147 R N 0.163 120.689 120.500 0.042 0.000 2.712 147 R HA 0.371 4.711 4.340 -0.000 0.000 0.272 147 R C -2.929 173.354 176.300 -0.028 0.000 1.032 147 R CA -2.023 54.085 56.100 0.013 0.000 0.874 147 R CB 1.251 31.471 30.300 -0.134 0.000 1.256 147 R HN 0.029 nan 8.270 nan 0.000 0.468 148 P HA 0.066 nan 4.420 nan 0.000 0.271 148 P C -0.925 176.319 177.300 -0.093 0.000 1.226 148 P CA 0.107 63.010 63.100 -0.329 0.000 0.765 148 P CB 0.770 32.180 31.700 -0.483 0.000 0.835 149 Q N 1.415 121.218 119.800 0.005 0.000 2.528 149 Q HA 0.619 4.959 4.340 -0.000 0.000 0.289 149 Q C -1.198 174.858 176.000 0.093 0.000 1.091 149 Q CA -0.915 54.915 55.803 0.045 0.000 0.797 149 Q CB 2.605 31.373 28.738 0.050 0.000 1.466 149 Q HN 0.073 nan 8.270 nan 0.000 0.436 150 V N 1.773 121.740 119.914 0.088 0.000 2.482 150 V HA 0.130 4.250 4.120 -0.000 0.000 0.295 150 V C 1.118 177.273 176.094 0.102 0.000 1.026 150 V CA -0.310 62.050 62.300 0.100 0.000 0.856 150 V CB 1.635 33.496 31.823 0.063 0.000 1.001 150 V HN 0.784 nan 8.190 nan 0.000 0.424 151 Q N 2.723 122.615 119.800 0.152 0.000 2.133 151 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 151 Q C 1.575 177.621 176.000 0.077 0.000 0.991 151 Q CA 2.662 58.544 55.803 0.132 0.000 0.867 151 Q CB 0.292 29.155 28.738 0.210 0.000 0.911 151 Q HN 0.889 nan 8.270 nan 0.000 0.417 152 E N -0.058 120.179 120.200 0.062 0.000 2.085 152 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 152 E C 1.928 178.543 176.600 0.026 0.000 0.994 152 E CA 1.424 57.847 56.400 0.037 0.000 0.801 152 E CB -0.202 29.515 29.700 0.028 0.000 0.743 152 E HN 0.264 nan 8.360 nan 0.000 0.453 153 R N 0.416 120.934 120.500 0.031 0.000 2.075 153 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 153 R C 2.261 178.567 176.300 0.010 0.000 1.126 153 R CA 0.957 57.069 56.100 0.020 0.000 0.963 153 R CB -0.350 29.968 30.300 0.031 0.000 0.858 153 R HN 0.218 nan 8.270 nan 0.000 0.435 154 L N 1.260 122.501 121.223 0.029 0.000 2.043 154 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 154 L C 1.895 178.760 176.870 -0.009 0.000 1.075 154 L CA 2.305 57.163 54.840 0.030 0.000 0.752 154 L CB -0.895 41.198 42.059 0.057 0.000 0.891 154 L HN 0.204 nan 8.230 nan 0.000 0.432 155 T N -0.810 113.743 114.554 -0.001 0.000 2.708 155 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 155 T C 1.820 176.488 174.700 -0.054 0.000 1.037 155 T CA 1.414 63.505 62.100 -0.015 0.000 1.146 155 T CB -0.263 68.609 68.868 0.007 0.000 0.865 155 T HN 0.403 nan 8.240 nan 0.000 0.435 156 Q N 1.432 121.202 119.800 -0.049 0.000 2.030 156 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 156 Q C 2.519 178.444 176.000 -0.124 0.000 0.986 156 Q CA 1.583 57.347 55.803 -0.065 0.000 0.843 156 Q CB -0.556 28.159 28.738 -0.039 0.000 0.904 156 Q HN 0.674 nan 8.270 nan 0.000 0.420 157 Q N 0.077 119.772 119.800 -0.175 0.000 2.112 157 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 157 Q C 2.275 177.924 176.000 -0.585 0.000 0.987 157 Q CA 1.281 56.857 55.803 -0.378 0.000 0.858 157 Q CB -0.285 28.190 28.738 -0.437 0.000 0.905 157 Q HN 0.403 nan 8.270 nan 0.000 0.420 158 I N 0.250 120.569 120.570 -0.419 0.000 2.179 158 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 158 I C 2.326 178.339 176.117 -0.173 0.000 1.088 158 I CA 0.567 61.701 61.300 -0.277 0.000 1.357 158 I CB -0.303 37.647 38.000 -0.085 0.000 1.051 158 I HN 0.191 nan 8.210 nan 0.000 0.409 159 L N 1.093 122.231 121.223 -0.142 0.000 1.956 159 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 159 L C 2.414 179.231 176.870 -0.088 0.000 1.073 159 L CA 2.059 56.834 54.840 -0.108 0.000 0.762 159 L CB -0.597 41.403 42.059 -0.098 0.000 0.889 159 L HN 0.073 nan 8.230 nan 0.000 0.433 160 I N 0.293 120.807 120.570 -0.094 0.000 2.118 160 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 160 I C 2.773 178.869 176.117 -0.034 0.000 1.070 160 I CA 1.704 62.969 61.300 -0.058 0.000 1.327 160 I CB -2.174 35.794 38.000 -0.054 0.000 1.034 160 I HN 0.430 nan 8.210 nan 0.000 0.405 161 A N 0.992 123.775 122.820 -0.062 0.000 1.873 161 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 161 A C 2.463 180.091 177.584 0.074 0.000 1.193 161 A CA 1.819 53.893 52.037 0.062 0.000 0.629 161 A CB -1.031 18.022 19.000 0.089 0.000 0.826 161 A HN 0.435 nan 8.150 nan 0.000 0.447 162 L N -1.098 120.132 121.223 0.011 0.000 2.046 162 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 162 L C 2.971 179.823 176.870 -0.029 0.000 1.077 162 L CA 1.678 56.505 54.840 -0.022 0.000 0.747 162 L CB -0.636 41.381 42.059 -0.070 0.000 0.896 162 L HN 0.507 nan 8.230 nan 0.000 0.432 163 Q N -0.640 119.149 119.800 -0.018 0.000 2.030 163 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 163 Q C 2.165 178.170 176.000 0.007 0.000 0.986 163 Q CA 2.299 58.102 55.803 0.001 0.000 0.843 163 Q CB -0.388 28.352 28.738 0.003 0.000 0.904 163 Q HN 0.501 nan 8.270 nan 0.000 0.420 164 T N 1.746 116.308 114.554 0.012 0.000 2.580 164 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 164 T C 1.904 176.615 174.700 0.019 0.000 1.063 164 T CA 1.396 63.505 62.100 0.017 0.000 1.170 164 T CB -0.462 68.422 68.868 0.028 0.000 0.863 164 T HN 0.189 nan 8.240 nan 0.000 0.418 165 L N 0.242 121.485 121.223 0.033 0.000 2.079 165 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 165 L C 2.382 179.252 176.870 -0.000 0.000 1.081 165 L CA 1.135 55.994 54.840 0.031 0.000 0.752 165 L CB -0.548 41.548 42.059 0.062 0.000 0.896 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 L N -0.717 120.493 121.223 -0.022 0.000 2.446 166 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 166 L C 1.382 178.267 176.870 0.025 0.000 1.116 166 L CA 0.445 55.272 54.840 -0.022 0.000 0.844 166 L CB -0.419 41.595 42.059 -0.075 0.000 0.970 166 L HN 0.444 nan 8.230 nan 0.000 0.457 167 G N 1.235 110.048 108.800 0.021 0.000 2.246 167 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 167 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 167 G C 0.019 174.943 174.900 0.040 0.000 1.055 167 G CA 0.498 45.614 45.100 0.026 0.000 0.851 167 G HN 0.326 nan 8.290 nan 0.000 0.500 168 T N -1.051 113.533 114.554 0.049 0.000 2.932 168 T HA 0.468 4.818 4.350 -0.000 0.000 0.318 168 T C 0.443 175.182 174.700 0.066 0.000 1.265 168 T CA -0.732 61.408 62.100 0.067 0.000 1.036 168 T CB 1.511 70.448 68.868 0.115 0.000 1.209 168 T HN -0.010 nan 8.240 nan 0.000 0.484 169 N N 1.133 119.870 118.700 0.061 0.000 2.353 169 N HA 0.037 4.777 4.740 -0.000 0.000 0.185 169 N C -0.035 175.540 175.510 0.109 0.000 1.098 169 N CA 0.054 53.141 53.050 0.060 0.000 0.872 169 N CB 0.112 38.622 38.487 0.038 0.000 0.970 169 N HN 0.399 nan 8.380 nan 0.000 0.467 170 N N 1.221 120.009 118.700 0.145 0.000 2.971 170 N HA 0.101 4.841 4.740 -0.000 0.000 0.294 170 N C -0.750 175.040 175.510 0.466 0.000 1.210 170 N CA 0.213 53.420 53.050 0.262 0.000 1.157 170 N CB 0.446 39.001 38.487 0.113 0.000 1.450 170 N HN -0.114 nan 8.380 nan 0.000 0.527 171 V N -0.251 119.846 119.914 0.305 0.000 3.007 171 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 171 V C -0.464 175.350 176.094 -0.467 0.000 1.120 171 V CA -1.149 61.141 62.300 -0.015 0.000 0.980 171 V CB 2.122 33.935 31.823 -0.017 0.000 1.033 171 V HN 0.396 nan 8.190 nan 0.000 0.429 172 A N 2.559 124.826 122.820 -0.922 0.000 2.455 172 A HA 0.912 5.232 4.320 -0.000 0.000 0.300 172 A C -1.505 175.646 177.584 -0.721 0.000 1.040 172 A CA -0.540 50.777 52.037 -1.199 0.000 0.697 172 A CB 2.021 19.465 19.000 -2.594 0.000 1.265 172 A HN 0.764 nan 8.150 nan 0.000 0.407 173 V N 1.185 120.872 119.914 -0.378 0.000 2.638 173 V HA 0.773 4.893 4.120 -0.000 0.000 0.306 173 V C -0.067 176.077 176.094 0.083 0.000 1.052 173 V CA -0.429 61.826 62.300 -0.075 0.000 0.885 173 V CB 1.920 33.701 31.823 -0.070 0.000 0.999 173 V HN 0.965 nan 8.190 nan 0.000 0.424 174 S N 4.971 120.790 115.700 0.199 0.000 2.538 174 S HA 0.822 5.292 4.470 -0.000 0.000 0.288 174 S C -1.152 173.493 174.600 0.075 0.000 1.108 174 S CA -0.442 57.854 58.200 0.160 0.000 0.971 174 S CB 1.065 64.376 63.200 0.185 0.000 1.041 174 S HN 0.560 nan 8.310 nan 0.000 0.483 175 I N 3.340 123.940 120.570 0.050 0.000 2.498 175 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 175 I C -0.916 175.216 176.117 0.024 0.000 1.032 175 I CA -0.623 60.696 61.300 0.031 0.000 1.073 175 I CB 2.047 40.068 38.000 0.035 0.000 1.251 175 I HN 0.567 nan 8.210 nan 0.000 0.426 176 D N 5.713 126.116 120.400 0.006 0.000 2.391 176 D HA 0.736 5.376 4.640 -0.000 0.000 0.245 176 D C -1.371 174.927 176.300 -0.003 0.000 1.069 176 D CA -0.107 53.895 54.000 0.002 0.000 0.831 176 D CB 2.356 43.143 40.800 -0.021 0.000 1.204 176 D HN 0.672 nan 8.370 nan 0.000 0.503 177 A N 2.789 125.616 122.820 0.011 0.000 2.587 177 A HA 0.582 4.902 4.320 -0.000 0.000 0.293 177 A C -1.501 176.078 177.584 -0.009 0.000 1.087 177 A CA -0.596 51.426 52.037 -0.026 0.000 0.692 177 A CB 1.727 20.675 19.000 -0.088 0.000 1.291 177 A HN 0.308 nan 8.150 nan 0.000 0.407 178 V N 2.569 122.434 119.914 -0.083 0.000 2.417 178 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 178 V C -0.609 175.366 176.094 -0.199 0.000 1.024 178 V CA -0.470 61.760 62.300 -0.117 0.000 0.861 178 V CB 1.370 33.073 31.823 -0.200 0.000 0.985 178 V HN 0.856 nan 8.190 nan 0.000 0.436 179 H N 5.015 123.991 119.070 -0.156 0.000 2.556 179 H HA 0.224 4.780 4.556 -0.000 0.000 0.310 179 H C -0.197 175.030 175.328 -0.169 0.000 1.057 179 H CA -0.162 55.837 56.048 -0.081 0.000 1.264 179 H CB 1.333 31.074 29.762 -0.034 0.000 1.404 179 H HN 0.664 nan 8.280 nan 0.000 0.462 180 Y N 1.057 121.390 120.300 0.056 0.000 2.574 180 Y HA -0.182 4.368 4.550 -0.000 0.000 0.294 180 Y C 2.598 178.502 175.900 0.006 0.000 1.142 180 Y CA 0.717 58.834 58.100 0.028 0.000 1.314 180 Y CB -0.078 38.390 38.460 0.013 0.000 0.991 180 Y HN 0.666 nan 8.280 nan 0.000 0.555 181 C N -3.272 116.081 119.300 0.088 0.000 2.522 181 C HA 0.119 4.579 4.460 -0.000 0.000 0.271 181 C C 1.961 176.884 174.990 -0.111 0.000 1.425 181 C CA -0.022 58.939 59.018 -0.095 0.000 1.751 181 C CB -1.412 26.187 27.740 -0.235 0.000 1.775 181 C HN 0.260 nan 8.230 nan 0.000 0.557 182 V N 0.601 120.490 119.914 -0.043 0.000 2.788 182 V HA 0.034 4.154 4.120 -0.000 0.000 0.241 182 V C 2.748 178.806 176.094 -0.059 0.000 1.083 182 V CA 1.456 63.722 62.300 -0.056 0.000 1.103 182 V CB -0.523 31.271 31.823 -0.048 0.000 0.800 182 V HN 0.490 nan 8.190 nan 0.000 0.476 183 K N 1.163 121.506 120.400 -0.095 0.000 2.021 183 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 183 K C 1.647 178.242 176.600 -0.008 0.000 1.047 183 K CA 1.490 57.710 56.287 -0.112 0.000 0.943 183 K CB -0.145 32.154 32.500 -0.334 0.000 0.725 183 K HN 0.398 nan 8.250 nan 0.000 0.439 184 A N 1.162 124.029 122.820 0.079 0.000 2.460 184 A HA 0.178 4.498 4.320 -0.000 0.000 0.258 184 A C 0.196 177.821 177.584 0.068 0.000 1.300 184 A CA -0.407 51.704 52.037 0.125 0.000 0.913 184 A CB 0.031 19.182 19.000 0.250 0.000 1.031 184 A HN 0.267 nan 8.150 nan 0.000 0.512 185 R N -2.274 118.241 120.500 0.025 0.000 2.712 185 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 185 R C 0.650 176.936 176.300 -0.023 0.000 1.032 185 R CA 0.291 56.391 56.100 0.001 0.000 0.874 185 R CB 0.223 30.511 30.300 -0.019 0.000 1.256 185 R HN 1.038 nan 8.270 nan 0.000 0.468 186 G N 2.627 111.420 108.800 -0.012 0.000 2.620 186 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.315 186 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.315 186 G C 0.664 175.562 174.900 -0.005 0.000 1.179 186 G CA 0.645 45.741 45.100 -0.007 0.000 0.971 186 G HN 0.620 nan 8.290 nan 0.000 0.544 187 I N 2.588 123.150 120.570 -0.012 0.000 2.614 187 I HA 0.108 4.278 4.170 -0.000 0.000 0.258 187 I C 1.599 177.710 176.117 -0.010 0.000 1.189 187 I CA 1.572 62.866 61.300 -0.010 0.000 1.462 187 I CB -0.502 37.489 38.000 -0.015 0.000 1.092 187 I HN 0.521 nan 8.210 nan 0.000 0.442 188 R N 1.524 122.016 120.500 -0.013 0.000 3.188 188 R HA -0.213 4.127 4.340 -0.000 0.000 0.247 188 R C -0.333 175.958 176.300 -0.014 0.000 0.918 188 R CA 0.722 56.817 56.100 -0.009 0.000 0.629 188 R CB -2.108 28.195 30.300 0.004 0.000 1.087 188 R HN 0.422 nan 8.270 nan 0.000 0.462 189 D N 0.055 120.438 120.400 -0.027 0.000 2.365 189 D HA 0.279 4.919 4.640 -0.000 0.000 0.237 189 D C 1.029 177.305 176.300 -0.040 0.000 1.190 189 D CA 0.477 54.460 54.000 -0.029 0.000 0.867 189 D CB 1.035 41.816 40.800 -0.031 0.000 1.050 189 D HN 0.383 nan 8.370 nan 0.000 0.491 190 A N 2.907 125.711 122.820 -0.027 0.000 2.066 190 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 190 A C 1.881 179.445 177.584 -0.033 0.000 1.157 190 A CA 1.742 53.763 52.037 -0.028 0.000 0.670 190 A CB -0.179 18.819 19.000 -0.005 0.000 0.804 190 A HN 0.624 nan 8.150 nan 0.000 0.453 191 T N -2.478 112.061 114.554 -0.026 0.000 3.034 191 T HA 0.137 4.487 4.350 -0.000 0.000 0.248 191 T C 1.203 175.890 174.700 -0.022 0.000 1.040 191 T CA 0.593 62.682 62.100 -0.019 0.000 1.107 191 T CB -0.731 68.133 68.868 -0.008 0.000 0.932 191 T HN 0.557 nan 8.240 nan 0.000 0.474 192 S N 1.443 117.127 115.700 -0.027 0.000 2.584 192 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 192 S C -0.084 174.502 174.600 -0.023 0.000 1.346 192 S CA -0.406 57.781 58.200 -0.022 0.000 1.018 192 S CB 0.813 64.000 63.200 -0.022 0.000 0.899 192 S HN 0.964 nan 8.310 nan 0.000 0.542 193 A N 1.422 124.239 122.820 -0.006 0.000 2.587 193 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 193 A C -0.435 177.165 177.584 0.027 0.000 1.087 193 A CA -0.909 51.135 52.037 0.011 0.000 0.692 193 A CB 1.472 20.472 19.000 0.000 0.000 1.291 193 A HN 0.823 nan 8.150 nan 0.000 0.407 194 T N 1.819 116.410 114.554 0.063 0.000 2.807 194 T HA 0.655 5.005 4.350 -0.000 0.000 0.279 194 T C -0.476 174.259 174.700 0.058 0.000 0.993 194 T CA -0.159 61.977 62.100 0.059 0.000 0.970 194 T CB 1.329 70.248 68.868 0.085 0.000 0.950 194 T HN 0.645 nan 8.240 nan 0.000 0.441 195 T N 2.884 117.461 114.554 0.038 0.000 2.807 195 T HA 0.715 5.065 4.350 -0.000 0.000 0.279 195 T C -0.028 174.696 174.700 0.041 0.000 0.993 195 T CA -0.901 61.219 62.100 0.034 0.000 0.970 195 T CB 1.372 70.252 68.868 0.020 0.000 0.950 195 T HN 0.735 nan 8.240 nan 0.000 0.441 196 T N -0.602 113.981 114.554 0.048 0.000 2.893 196 T HA 0.814 5.164 4.350 -0.000 0.000 0.293 196 T C -0.439 174.296 174.700 0.058 0.000 1.027 196 T CA -0.950 61.180 62.100 0.049 0.000 0.988 196 T CB 1.804 70.702 68.868 0.049 0.000 1.043 196 T HN 0.686 nan 8.240 nan 0.000 0.461 197 T N -1.027 113.564 114.554 0.061 0.000 2.900 197 T HA 0.738 5.088 4.350 -0.000 0.000 0.295 197 T C -0.759 173.961 174.700 0.034 0.000 1.044 197 T CA -0.866 61.281 62.100 0.077 0.000 0.995 197 T CB 1.774 70.721 68.868 0.132 0.000 1.072 197 T HN 0.576 nan 8.240 nan 0.000 0.473 198 S N 2.169 117.864 115.700 -0.008 0.000 2.774 198 S HA 0.481 4.951 4.470 -0.000 0.000 0.297 198 S C -0.565 173.972 174.600 -0.106 0.000 1.143 198 S CA -0.770 57.404 58.200 -0.042 0.000 1.090 198 S CB 0.222 63.391 63.200 -0.053 0.000 1.019 198 S HN 0.639 nan 8.310 nan 0.000 0.482 199 L N 2.957 124.138 121.223 -0.070 0.000 2.282 199 L HA 0.744 5.084 4.340 -0.000 0.000 0.288 199 L C 0.748 177.608 176.870 -0.016 0.000 1.033 199 L CA -0.538 54.250 54.840 -0.086 0.000 0.807 199 L CB 1.390 43.452 42.059 0.005 0.000 1.209 199 L HN 0.687 nan 8.230 nan 0.000 0.423 200 G N 0.878 109.683 108.800 0.008 0.000 2.473 200 G HA2 0.597 4.557 3.960 -0.000 0.000 0.321 200 G HA3 0.597 4.557 3.960 -0.000 0.000 0.321 200 G C 0.253 175.246 174.900 0.156 0.000 1.200 200 G CA 0.032 45.169 45.100 0.063 0.000 0.963 200 G HN 0.877 nan 8.290 nan 0.000 0.483 201 G N -0.092 108.758 108.800 0.083 0.000 2.651 201 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.315 201 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.315 201 G C 1.408 176.309 174.900 0.001 0.000 1.258 201 G CA 0.707 45.835 45.100 0.047 0.000 1.002 201 G HN 1.090 nan 8.290 nan 0.000 0.551 202 L N -0.118 121.047 121.223 -0.097 0.000 2.187 202 L HA -0.007 4.333 4.340 -0.000 0.000 0.213 202 L C 2.856 179.587 176.870 -0.231 0.000 1.100 202 L CA 1.492 56.206 54.840 -0.211 0.000 0.765 202 L CB -0.428 41.424 42.059 -0.345 0.000 0.904 202 L HN 0.421 nan 8.230 nan 0.000 0.437 203 F N -0.030 119.882 119.950 -0.064 0.000 2.293 203 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 203 F C 2.493 178.258 175.800 -0.059 0.000 1.086 203 F CA 1.171 59.122 58.000 -0.081 0.000 1.375 203 F CB -0.237 38.652 39.000 -0.185 0.000 1.045 203 F HN -0.040 nan 8.300 nan 0.000 0.516 204 K N 0.019 120.484 120.400 0.108 0.000 2.121 204 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 204 K C 2.153 178.759 176.600 0.009 0.000 1.041 204 K CA 1.274 57.594 56.287 0.055 0.000 0.969 204 K CB -0.437 32.089 32.500 0.044 0.000 0.799 204 K HN -0.050 nan 8.250 nan 0.000 0.456 205 S N 0.103 115.796 115.700 -0.013 0.000 2.344 205 S HA -0.096 4.374 4.470 -0.000 0.000 0.217 205 S C 0.945 175.511 174.600 -0.056 0.000 1.033 205 S CA 1.165 59.345 58.200 -0.034 0.000 1.017 205 S CB -0.536 62.639 63.200 -0.041 0.000 0.941 205 S HN 0.357 nan 8.310 nan 0.000 0.430 206 S N 1.443 117.093 115.700 -0.083 0.000 2.422 206 S HA 0.159 4.629 4.470 -0.000 0.000 0.283 206 S C 0.850 175.380 174.600 -0.117 0.000 1.163 206 S CA -0.515 57.626 58.200 -0.099 0.000 1.054 206 S CB 0.762 63.887 63.200 -0.125 0.000 0.967 206 S HN 0.440 nan 8.310 nan 0.000 0.499 207 Q N 4.193 123.909 119.800 -0.140 0.000 2.170 207 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 207 Q C 1.820 177.671 176.000 -0.248 0.000 0.976 207 Q CA 1.996 57.638 55.803 -0.268 0.000 0.858 207 Q CB -0.148 28.430 28.738 -0.267 0.000 0.907 207 Q HN 0.921 nan 8.270 nan 0.000 0.433 208 N N -0.960 117.669 118.700 -0.118 0.000 2.058 208 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 208 N C 1.482 176.980 175.510 -0.020 0.000 1.037 208 N CA 2.354 55.376 53.050 -0.047 0.000 0.848 208 N CB -0.311 38.153 38.487 -0.039 0.000 1.021 208 N HN 0.083 nan 8.380 nan 0.000 0.422 209 T N 0.132 114.644 114.554 -0.069 0.000 2.737 209 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 209 T C 1.793 176.541 174.700 0.080 0.000 1.038 209 T CA 1.029 63.077 62.100 -0.086 0.000 1.144 209 T CB -0.336 68.352 68.868 -0.301 0.000 0.866 209 T HN 0.289 nan 8.240 nan 0.000 0.434 210 R N 0.447 120.987 120.500 0.068 0.000 2.094 210 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 210 R C 2.154 178.663 176.300 0.348 0.000 1.137 210 R CA 1.986 58.212 56.100 0.210 0.000 0.943 210 R CB -0.419 29.895 30.300 0.024 0.000 0.850 210 R HN 0.618 nan 8.270 nan 0.000 0.433 211 H N -0.849 118.315 119.070 0.157 0.000 2.524 211 H HA -0.017 4.539 4.556 -0.000 0.000 0.282 211 H C 1.823 177.224 175.328 0.123 0.000 1.016 211 H CA 0.748 56.871 56.048 0.125 0.000 1.270 211 H CB 0.288 30.096 29.762 0.078 0.000 1.394 211 H HN 0.470 nan 8.280 nan 0.000 0.568 212 E N 0.472 120.830 120.200 0.262 0.000 2.046 212 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 212 E C 1.634 178.368 176.600 0.224 0.000 0.982 212 E CA 0.713 57.231 56.400 0.197 0.000 0.800 212 E CB -0.019 29.780 29.700 0.165 0.000 0.756 212 E HN 0.331 nan 8.360 nan 0.000 0.449 213 F N 1.717 121.784 119.950 0.195 0.000 2.051 213 F HA -0.180 4.347 4.527 -0.000 0.000 0.296 213 F C 1.946 177.794 175.800 0.078 0.000 1.122 213 F CA 1.375 59.472 58.000 0.162 0.000 1.201 213 F CB -0.340 38.801 39.000 0.234 0.000 0.978 213 F HN -0.096 nan 8.300 nan 0.000 0.472 214 L N 0.362 121.642 121.223 0.095 0.000 2.043 214 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 214 L C 2.735 179.527 176.870 -0.129 0.000 1.075 214 L CA 1.962 56.766 54.840 -0.061 0.000 0.752 214 L CB -0.881 41.264 42.059 0.142 0.000 0.891 214 L HN 0.223 nan 8.230 nan 0.000 0.432 215 R N 0.620 121.097 120.500 -0.038 0.000 2.096 215 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 215 R C 2.293 178.559 176.300 -0.056 0.000 1.127 215 R CA 1.386 57.478 56.100 -0.013 0.000 0.968 215 R CB -0.216 30.111 30.300 0.044 0.000 0.861 215 R HN 0.312 nan 8.270 nan 0.000 0.440 216 A N 1.020 123.723 122.820 -0.195 0.000 1.969 216 A HA 0.046 4.365 4.320 -0.000 0.000 0.218 216 A C 0.971 178.148 177.584 -0.678 0.000 1.169 216 A CA 0.663 52.443 52.037 -0.429 0.000 0.635 216 A CB -0.247 18.564 19.000 -0.314 0.000 0.810 216 A HN 0.162 nan 8.150 nan 0.000 0.445 217 V N 0.531 120.114 119.914 -0.553 0.000 2.617 217 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 217 V C 0.751 176.697 176.094 -0.248 0.000 1.040 217 V CA 0.702 62.728 62.300 -0.456 0.000 1.149 217 V CB -0.248 31.303 31.823 -0.453 0.000 0.914 217 V HN 0.834 nan 8.190 nan 0.000 0.487 218 R N 3.791 124.177 120.500 -0.189 0.000 2.233 218 R HA -0.161 4.179 4.340 -0.000 0.000 0.355 218 R C -1.323 175.077 176.300 0.167 0.000 1.099 218 R CA 0.505 56.571 56.100 -0.056 0.000 0.867 218 R CB -1.891 28.382 30.300 -0.044 0.000 2.603 218 R HN 0.868 nan 8.270 nan 0.000 0.487 219 H N 3.927 122.946 119.070 -0.085 0.000 2.887 219 H HA 0.285 4.841 4.556 -0.000 0.000 0.300 219 H C -0.447 174.867 175.328 -0.022 0.000 1.038 219 H CA -0.634 55.395 56.048 -0.033 0.000 1.352 219 H CB 0.682 30.428 29.762 -0.026 0.000 1.473 219 H HN 0.345 nan 8.280 nan 0.000 0.503 220 H N 3.901 123.008 119.070 0.063 0.000 3.217 220 H HA -0.075 4.480 4.556 -0.000 0.000 0.272 220 H C 0.305 175.646 175.328 0.023 0.000 0.929 220 H CA 0.832 56.897 56.048 0.028 0.000 1.425 220 H CB -0.302 29.462 29.762 0.003 0.000 1.505 220 H HN 0.793 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.783 118.700 0.139 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.110 53.050 0.100 0.000 0.885 221 N CB 0.000 38.557 38.487 0.116 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667