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_N 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 S N -0.527 115.181 115.700 0.014 0.000 2.761 2 S HA 0.513 4.983 4.470 -0.000 0.000 0.290 2 S C -1.513 173.096 174.600 0.015 0.000 1.222 2 S CA -0.777 57.431 58.200 0.014 0.000 0.954 2 S CB -0.019 63.184 63.200 0.006 0.000 1.281 2 S HN 0.084 nan 8.310 nan 0.000 0.527 3 L N 2.978 124.206 121.223 0.009 0.000 2.461 3 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 3 L C 0.999 177.859 176.870 -0.017 0.000 1.197 3 L CA -0.347 54.494 54.840 0.001 0.000 0.836 3 L CB 0.624 42.666 42.059 -0.028 0.000 1.105 3 L HN 0.810 nan 8.230 nan 0.000 0.477 4 S N 1.977 117.669 115.700 -0.014 0.000 2.596 4 S HA 0.115 4.585 4.470 -0.000 0.000 0.260 4 S C 0.882 175.449 174.600 -0.054 0.000 1.336 4 S CA -0.591 57.600 58.200 -0.015 0.000 0.993 4 S CB 1.040 64.254 63.200 0.023 0.000 0.923 4 S HN 0.607 nan 8.310 nan 0.000 0.567 5 K N 0.857 121.234 120.400 -0.038 0.000 2.032 5 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 5 K C 2.127 178.677 176.600 -0.083 0.000 1.048 5 K CA 2.023 58.280 56.287 -0.050 0.000 0.927 5 K CB -0.360 32.125 32.500 -0.026 0.000 0.712 5 K HN 0.650 nan 8.250 nan 0.000 0.441 6 E N 0.812 120.972 120.200 -0.067 0.000 2.051 6 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 6 E C 1.969 178.349 176.600 -0.366 0.000 0.991 6 E CA 1.388 57.733 56.400 -0.092 0.000 0.799 6 E CB -0.315 29.434 29.700 0.082 0.000 0.748 6 E HN 0.346 nan 8.360 nan 0.000 0.449 7 A N 1.191 123.700 122.820 -0.519 0.000 1.883 7 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 7 A C 2.389 179.654 177.584 -0.531 0.000 1.186 7 A CA 2.201 53.734 52.037 -0.840 0.000 0.624 7 A CB -1.055 17.709 19.000 -0.393 0.000 0.822 7 A HN 0.298 nan 8.150 nan 0.000 0.444 8 A N -0.289 122.346 122.820 -0.307 0.000 1.865 8 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 8 A C 2.217 179.683 177.584 -0.197 0.000 1.191 8 A CA 1.600 53.507 52.037 -0.218 0.000 0.623 8 A CB -0.749 18.169 19.000 -0.136 0.000 0.826 8 A HN 0.480 nan 8.150 nan 0.000 0.444 9 L N -0.530 120.596 121.223 -0.162 0.000 2.012 9 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 9 L C 2.606 179.419 176.870 -0.096 0.000 1.073 9 L CA 1.461 56.234 54.840 -0.112 0.000 0.748 9 L CB -0.661 41.354 42.059 -0.074 0.000 0.891 9 L HN 0.276 nan 8.230 nan 0.000 0.431 10 V N -0.742 119.108 119.914 -0.108 0.000 2.261 10 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 10 V C 2.510 178.647 176.094 0.071 0.000 1.047 10 V CA 2.179 64.495 62.300 0.026 0.000 1.015 10 V CB -0.799 31.080 31.823 0.094 0.000 0.642 10 V HN 0.518 nan 8.190 nan 0.000 0.446 11 H N 0.770 119.682 119.070 -0.263 0.000 2.319 11 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 11 H C 2.243 177.474 175.328 -0.162 0.000 1.092 11 H CA 2.378 58.212 56.048 -0.356 0.000 1.302 11 H CB -0.207 29.039 29.762 -0.859 0.000 1.373 11 H HN 0.569 nan 8.280 nan 0.000 0.497 12 E N -0.053 119.973 120.200 -0.290 0.000 2.023 12 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 12 E C 2.480 178.985 176.600 -0.158 0.000 1.003 12 E CA 1.095 57.323 56.400 -0.287 0.000 0.809 12 E CB -0.299 29.287 29.700 -0.191 0.000 0.755 12 E HN 0.571 nan 8.360 nan 0.000 0.449 13 A N 1.256 124.026 122.820 -0.082 0.000 1.917 13 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 13 A C 2.237 179.809 177.584 -0.020 0.000 1.182 13 A CA 1.422 53.436 52.037 -0.039 0.000 0.633 13 A CB -0.810 18.183 19.000 -0.012 0.000 0.819 13 A HN 0.154 nan 8.150 nan 0.000 0.448 14 L N -0.713 120.523 121.223 0.022 0.000 2.056 14 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 14 L C 2.536 179.420 176.870 0.024 0.000 1.078 14 L CA 1.117 55.989 54.840 0.053 0.000 0.749 14 L CB -0.602 41.559 42.059 0.170 0.000 0.901 14 L HN 0.261 nan 8.230 nan 0.000 0.433 15 V N 0.155 120.054 119.914 -0.025 0.000 2.343 15 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 15 V C 2.787 178.849 176.094 -0.053 0.000 1.051 15 V CA 1.738 64.004 62.300 -0.057 0.000 1.036 15 V CB -0.945 30.767 31.823 -0.184 0.000 0.654 15 V HN 0.476 nan 8.190 nan 0.000 0.451 16 A N 0.287 123.067 122.820 -0.066 0.000 1.883 16 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 16 A C 2.250 179.815 177.584 -0.031 0.000 1.186 16 A CA 2.039 54.046 52.037 -0.051 0.000 0.624 16 A CB -0.466 18.503 19.000 -0.052 0.000 0.822 16 A HN 0.457 nan 8.150 nan 0.000 0.444 17 R N -1.206 119.280 120.500 -0.023 0.000 2.307 17 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 17 R C 1.310 177.604 176.300 -0.010 0.000 1.000 17 R CA 0.669 56.759 56.100 -0.016 0.000 1.023 17 R CB -0.636 29.654 30.300 -0.017 0.000 0.908 17 R HN 0.862 nan 8.270 nan 0.000 0.473 18 G N 0.213 109.010 108.800 -0.006 0.000 2.176 18 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 18 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 18 G C 0.479 175.386 174.900 0.012 0.000 1.024 18 G CA 0.340 45.441 45.100 0.003 0.000 0.755 18 G HN 0.375 nan 8.290 nan 0.000 0.507 19 L N -0.535 120.698 121.223 0.017 0.000 2.554 19 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 19 L C 1.293 178.194 176.870 0.052 0.000 1.104 19 L CA -0.234 54.617 54.840 0.019 0.000 0.866 19 L CB -0.025 42.029 42.059 -0.008 0.000 1.047 19 L HN 0.172 nan 8.230 nan 0.000 0.468 20 E N 1.259 121.515 120.200 0.093 0.000 2.437 20 E HA 0.001 4.351 4.350 -0.000 0.000 0.263 20 E C 0.027 176.687 176.600 0.100 0.000 1.030 20 E CA 0.306 56.796 56.400 0.150 0.000 0.934 20 E CB 0.623 30.449 29.700 0.210 0.000 0.943 20 E HN 0.031 nan 8.360 nan 0.000 0.444 21 T N 4.468 119.085 114.554 0.105 0.000 2.930 21 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 21 T C -2.141 172.577 174.700 0.030 0.000 1.045 21 T CA -0.958 61.169 62.100 0.045 0.000 1.134 21 T CB 0.179 69.056 68.868 0.015 0.000 0.961 21 T HN 0.142 nan 8.240 nan 0.000 0.545 22 P HA 0.189 nan 4.420 nan 0.000 0.257 22 P C -0.983 176.309 177.300 -0.013 0.000 1.359 22 P CA -0.024 63.075 63.100 -0.000 0.000 1.239 22 P CB -0.114 31.580 31.700 -0.011 0.000 1.549 23 L N 3.455 124.683 121.223 0.008 0.000 2.386 23 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 23 L C -0.188 176.692 176.870 0.017 0.000 0.993 23 L CA -0.814 54.027 54.840 0.001 0.000 0.819 23 L CB 1.773 43.838 42.059 0.011 0.000 1.294 23 L HN 0.078 nan 8.230 nan 0.000 0.414 24 R N 4.060 124.562 120.500 0.004 0.000 2.404 24 R HA 0.537 4.877 4.340 -0.000 0.000 0.291 24 R C -2.186 174.120 176.300 0.010 0.000 1.025 24 R CA -1.599 54.504 56.100 0.005 0.000 0.991 24 R CB 0.360 30.655 30.300 -0.008 0.000 1.053 24 R HN 0.500 nan 8.270 nan 0.000 0.479 25 P HA 0.045 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.913 177.300 -0.005 0.000 1.208 25 P CA -0.918 62.190 63.100 0.014 0.000 0.777 25 P CB 0.066 31.772 31.700 0.009 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.766 178.037 177.300 -0.048 0.000 1.198 26 P CA 0.435 63.533 63.100 -0.003 0.000 1.118 26 P CB -0.121 31.589 31.700 0.016 0.000 1.208 27 V N 2.011 121.869 119.914 -0.092 0.000 2.407 27 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 27 V C 0.691 176.508 176.094 -0.462 0.000 1.055 27 V CA 1.534 63.676 62.300 -0.263 0.000 1.049 27 V CB -1.001 30.666 31.823 -0.260 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.847 117.235 119.070 0.020 0.000 2.954 28 H HA 0.339 4.895 4.556 -0.000 0.000 0.361 28 H C -0.603 174.739 175.328 0.022 0.000 1.122 28 H CA -0.607 55.453 56.048 0.020 0.000 1.217 28 H CB 1.238 31.013 29.762 0.020 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.240 123.529 120.200 0.149 0.000 2.346 29 E HA 0.059 4.409 4.350 -0.000 0.000 0.317 29 E C -0.455 176.194 176.600 0.081 0.000 1.404 29 E CA -0.177 56.277 56.400 0.090 0.000 1.534 29 E CB 0.344 30.084 29.700 0.066 0.000 1.309 29 E HN 0.308 nan 8.360 nan 0.000 0.499 30 M N 1.901 121.554 119.600 0.089 0.000 2.188 30 M HA 0.087 4.567 4.480 -0.000 0.000 0.357 30 M C 0.005 176.335 176.300 0.051 0.000 1.204 30 M CA -0.472 54.864 55.300 0.061 0.000 1.095 30 M CB 0.859 33.496 32.600 0.062 0.000 1.604 30 M HN 0.077 nan 8.290 nan 0.000 0.464 31 D N 3.091 123.514 120.400 0.039 0.000 2.455 31 D HA -0.049 4.591 4.640 -0.000 0.000 0.241 31 D C 0.410 176.733 176.300 0.037 0.000 1.138 31 D CA 0.314 54.335 54.000 0.035 0.000 0.877 31 D CB 0.759 41.576 40.800 0.028 0.000 1.187 31 D HN 0.741 nan 8.370 nan 0.000 0.451 32 N N 2.813 121.535 118.700 0.037 0.000 2.132 32 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 32 N C 1.283 176.811 175.510 0.030 0.000 1.015 32 N CA 1.454 54.526 53.050 0.037 0.000 0.864 32 N CB -0.015 38.491 38.487 0.032 0.000 1.006 32 N HN 0.585 nan 8.380 nan 0.000 0.430 33 E N -0.559 119.657 120.200 0.026 0.000 2.118 33 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 33 E C 1.569 178.185 176.600 0.027 0.000 0.992 33 E CA 1.548 57.962 56.400 0.023 0.000 0.804 33 E CB -0.179 29.538 29.700 0.028 0.000 0.741 33 E HN 0.410 nan 8.360 nan 0.000 0.458 34 T N 0.599 115.172 114.554 0.031 0.000 2.857 34 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 34 T C 1.764 176.491 174.700 0.045 0.000 1.048 34 T CA 0.722 62.843 62.100 0.033 0.000 1.139 34 T CB -0.063 68.822 68.868 0.029 0.000 0.874 34 T HN 0.108 nan 8.240 nan 0.000 0.455 35 R N 1.102 121.633 120.500 0.052 0.000 2.073 35 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 35 R C 2.566 178.908 176.300 0.070 0.000 1.134 35 R CA 1.180 57.323 56.100 0.071 0.000 0.952 35 R CB -0.150 30.195 30.300 0.074 0.000 0.850 35 R HN 0.351 nan 8.270 nan 0.000 0.433 36 K N 0.341 120.763 120.400 0.037 0.000 2.097 36 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 36 K C 2.304 178.906 176.600 0.002 0.000 1.049 36 K CA 1.833 58.118 56.287 -0.004 0.000 0.933 36 K CB -0.063 32.392 32.500 -0.076 0.000 0.717 36 K HN 0.209 nan 8.250 nan 0.000 0.442 37 S N 1.353 117.066 115.700 0.022 0.000 2.368 37 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 37 S C 2.068 176.693 174.600 0.041 0.000 1.029 37 S CA 0.817 59.037 58.200 0.032 0.000 0.988 37 S CB -0.595 62.625 63.200 0.033 0.000 0.838 37 S HN 0.161 nan 8.310 nan 0.000 0.462 38 L N 0.862 122.125 121.223 0.066 0.000 2.017 38 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 38 L C 2.685 179.681 176.870 0.209 0.000 1.073 38 L CA 1.392 56.295 54.840 0.106 0.000 0.745 38 L CB -0.639 41.505 42.059 0.141 0.000 0.894 38 L HN 0.289 nan 8.230 nan 0.000 0.432 39 I N -0.098 120.596 120.570 0.207 0.000 2.179 39 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 39 I C 2.854 179.074 176.117 0.173 0.000 1.088 39 I CA 1.140 62.586 61.300 0.245 0.000 1.357 39 I CB -0.513 37.614 38.000 0.212 0.000 1.051 39 I HN 0.214 nan 8.210 nan 0.000 0.409 40 A N 1.115 123.982 122.820 0.079 0.000 1.892 40 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 40 A C 2.445 180.054 177.584 0.042 0.000 1.188 40 A CA 2.247 54.307 52.037 0.039 0.000 0.631 40 A CB -1.587 17.428 19.000 0.026 0.000 0.822 40 A HN 0.481 nan 8.150 nan 0.000 0.447 41 G N -1.381 107.427 108.800 0.012 0.000 2.446 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 41 G C 1.500 176.357 174.900 -0.072 0.000 1.168 41 G CA 1.121 46.183 45.100 -0.062 0.000 0.771 41 G HN 0.707 nan 8.290 nan 0.000 0.551 42 H N -0.334 118.761 119.070 0.041 0.000 2.387 42 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 42 H C 2.780 178.136 175.328 0.047 0.000 1.090 42 H CA 1.406 57.481 56.048 0.045 0.000 1.332 42 H CB -0.108 29.689 29.762 0.059 0.000 1.386 42 H HN 0.204 nan 8.280 nan 0.000 0.516 43 M N 0.253 119.954 119.600 0.169 0.000 2.117 43 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 43 M C 2.354 178.691 176.300 0.063 0.000 1.065 43 M CA 1.142 56.504 55.300 0.104 0.000 1.114 43 M CB -1.247 31.390 32.600 0.061 0.000 1.361 43 M HN 0.147 nan 8.290 nan 0.000 0.408 44 T N 0.567 115.147 114.554 0.043 0.000 2.665 44 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 44 T C 1.773 176.487 174.700 0.023 0.000 1.035 44 T CA 1.346 63.459 62.100 0.023 0.000 1.151 44 T CB -0.144 68.729 68.868 0.008 0.000 0.862 44 T HN 0.324 nan 8.240 nan 0.000 0.438 45 E N 0.828 121.043 120.200 0.026 0.000 2.038 45 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 45 E C 2.326 178.951 176.600 0.041 0.000 1.000 45 E CA 0.929 57.346 56.400 0.028 0.000 0.803 45 E CB -0.502 29.219 29.700 0.034 0.000 0.750 45 E HN 0.512 nan 8.360 nan 0.000 0.448 46 I N 0.772 121.378 120.570 0.061 0.000 2.118 46 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 46 I C 2.681 178.823 176.117 0.041 0.000 1.070 46 I CA 1.281 62.615 61.300 0.056 0.000 1.327 46 I CB -0.314 37.729 38.000 0.072 0.000 1.034 46 I HN 0.103 nan 8.210 nan 0.000 0.405 47 M N -0.301 119.322 119.600 0.037 0.000 2.108 47 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 47 M C 2.347 178.660 176.300 0.021 0.000 1.066 47 M CA 1.881 57.197 55.300 0.027 0.000 1.107 47 M CB -0.473 32.140 32.600 0.022 0.000 1.356 47 M HN 0.251 nan 8.290 nan 0.000 0.406 48 Q N 0.249 120.061 119.800 0.020 0.000 2.124 48 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 48 Q C 2.068 178.077 176.000 0.016 0.000 0.977 48 Q CA 1.210 57.022 55.803 0.015 0.000 0.850 48 Q CB -0.254 28.491 28.738 0.012 0.000 0.901 48 Q HN 0.526 nan 8.270 nan 0.000 0.429 49 L N 0.177 121.413 121.223 0.021 0.000 2.131 49 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 49 L C 1.842 178.724 176.870 0.019 0.000 1.092 49 L CA 0.800 55.652 54.840 0.021 0.000 0.759 49 L CB -0.105 41.969 42.059 0.025 0.000 0.903 49 L HN 0.241 nan 8.230 nan 0.000 0.435 50 L N -0.545 120.691 121.223 0.021 0.000 2.591 50 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 50 L C 0.377 177.257 176.870 0.016 0.000 1.133 50 L CA -0.075 54.777 54.840 0.020 0.000 0.880 50 L CB -0.281 41.792 42.059 0.023 0.000 1.033 50 L HN 0.351 nan 8.230 nan 0.000 0.450 51 N N 0.355 119.063 118.700 0.014 0.000 2.747 51 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 51 N C -0.338 175.177 175.510 0.009 0.000 1.107 51 N CA 0.699 53.755 53.050 0.011 0.000 0.707 51 N CB -1.646 36.847 38.487 0.010 0.000 1.054 51 N HN 0.308 nan 8.380 nan 0.000 0.555 52 L N 0.554 121.783 121.223 0.010 0.000 2.326 52 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 52 L C 0.913 177.787 176.870 0.006 0.000 1.092 52 L CA -0.467 54.378 54.840 0.009 0.000 0.810 52 L CB 0.677 42.742 42.059 0.010 0.000 1.153 52 L HN -0.066 nan 8.230 nan 0.000 0.439 53 D N 3.066 123.468 120.400 0.004 0.000 2.470 53 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 53 D C 1.032 177.333 176.300 0.001 0.000 1.196 53 D CA -0.016 53.986 54.000 0.002 0.000 0.979 53 D CB 0.446 41.246 40.800 0.001 0.000 1.059 53 D HN 0.406 nan 8.370 nan 0.000 0.515 54 L N 2.361 123.584 121.223 0.001 0.000 2.642 54 L HA -0.101 4.239 4.340 -0.000 0.000 0.236 54 L C 2.161 179.029 176.870 -0.003 0.000 1.169 54 L CA 0.634 55.474 54.840 0.000 0.000 0.851 54 L CB -0.284 41.776 42.059 0.002 0.000 0.968 54 L HN 0.436 nan 8.230 nan 0.000 0.453 55 A N -0.686 122.132 122.820 -0.003 0.000 2.016 55 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 55 A C 0.944 178.524 177.584 -0.007 0.000 1.162 55 A CA 0.287 52.321 52.037 -0.005 0.000 0.662 55 A CB -0.321 18.676 19.000 -0.004 0.000 0.812 55 A HN 0.377 nan 8.150 nan 0.000 0.450 56 D N 0.495 120.892 120.400 -0.006 0.000 2.458 56 D HA 0.083 4.723 4.640 -0.000 0.000 0.243 56 D C 0.925 177.219 176.300 -0.009 0.000 1.146 56 D CA 0.474 54.470 54.000 -0.007 0.000 0.877 56 D CB 0.666 41.462 40.800 -0.005 0.000 1.176 56 D HN 0.355 nan 8.370 nan 0.000 0.461 57 D N 1.677 122.070 120.400 -0.011 0.000 2.158 57 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 57 D C 1.589 177.880 176.300 -0.014 0.000 0.995 57 D CA 1.330 55.322 54.000 -0.014 0.000 0.846 57 D CB -0.601 40.191 40.800 -0.014 0.000 0.941 57 D HN 0.272 nan 8.370 nan 0.000 0.456 58 S N -1.028 114.665 115.700 -0.012 0.000 2.428 58 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 58 S C 1.886 176.479 174.600 -0.012 0.000 1.014 58 S CA 0.327 58.519 58.200 -0.012 0.000 0.957 58 S CB -0.183 63.011 63.200 -0.011 0.000 0.784 58 S HN 0.317 nan 8.310 nan 0.000 0.499 59 L N 0.166 121.384 121.223 -0.009 0.000 2.463 59 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 59 L C 2.351 179.217 176.870 -0.006 0.000 1.088 59 L CA 0.214 55.050 54.840 -0.007 0.000 0.849 59 L CB -0.361 41.697 42.059 -0.003 0.000 1.012 59 L HN 0.371 nan 8.230 nan 0.000 0.468 60 M N 0.255 119.850 119.600 -0.008 0.000 2.113 60 M HA -0.282 4.198 4.480 -0.000 0.000 0.255 60 M C 1.614 177.909 176.300 -0.008 0.000 1.073 60 M CA 1.974 57.268 55.300 -0.010 0.000 1.091 60 M CB 0.043 32.633 32.600 -0.016 0.000 1.309 60 M HN 0.122 nan 8.290 nan 0.000 0.407 61 E N -0.739 119.454 120.200 -0.012 0.000 2.489 61 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 61 E C 1.668 178.283 176.600 0.025 0.000 1.057 61 E CA 0.523 56.921 56.400 -0.003 0.000 0.866 61 E CB -0.225 29.456 29.700 -0.031 0.000 0.916 61 E HN 0.549 nan 8.360 nan 0.000 0.500 62 T N 1.458 116.016 114.554 0.007 0.000 2.622 62 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 62 T C -0.792 173.904 174.700 -0.007 0.000 1.047 62 T CA 1.410 63.507 62.100 -0.006 0.000 1.159 62 T CB -1.124 67.735 68.868 -0.014 0.000 0.863 62 T HN 0.151 nan 8.240 nan 0.000 0.422 63 P HA -0.191 nan 4.420 nan 0.000 0.216 63 P C 1.458 178.761 177.300 0.005 0.000 1.154 63 P CA 1.223 64.326 63.100 0.005 0.000 0.865 63 P CB -0.147 31.570 31.700 0.027 0.000 0.789 64 H N -0.252 118.791 119.070 -0.045 0.000 2.357 64 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 64 H C 2.034 177.320 175.328 -0.070 0.000 1.082 64 H CA 1.515 57.537 56.048 -0.044 0.000 1.342 64 H CB -0.067 29.675 29.762 -0.033 0.000 1.389 64 H HN -0.012 nan 8.280 nan 0.000 0.511 65 R N -0.075 120.461 120.500 0.059 0.000 2.091 65 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 65 R C 2.725 178.922 176.300 -0.173 0.000 1.136 65 R CA 1.621 57.705 56.100 -0.027 0.000 0.959 65 R CB -0.081 30.210 30.300 -0.015 0.000 0.856 65 R HN 0.354 nan 8.270 nan 0.000 0.437 66 I N 0.255 120.689 120.570 -0.228 0.000 2.252 66 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 66 I C 2.612 178.394 176.117 -0.557 0.000 1.102 66 I CA 1.085 62.115 61.300 -0.451 0.000 1.385 66 I CB -0.460 37.284 38.000 -0.427 0.000 1.064 66 I HN 0.186 nan 8.210 nan 0.000 0.414 67 A N 0.988 123.614 122.820 -0.323 0.000 1.883 67 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 67 A C 2.419 179.893 177.584 -0.184 0.000 1.186 67 A CA 2.048 53.968 52.037 -0.196 0.000 0.624 67 A CB -0.588 18.317 19.000 -0.159 0.000 0.822 67 A HN 0.363 nan 8.150 nan 0.000 0.444 68 K N -1.049 119.192 120.400 -0.265 0.000 2.097 68 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 68 K C 2.110 178.623 176.600 -0.144 0.000 1.049 68 K CA 1.560 57.725 56.287 -0.204 0.000 0.933 68 K CB -0.225 32.149 32.500 -0.210 0.000 0.717 68 K HN 0.561 nan 8.250 nan 0.000 0.442 69 M N -0.200 119.280 119.600 -0.200 0.000 2.077 69 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 69 M C 1.630 177.836 176.300 -0.156 0.000 1.070 69 M CA 1.515 56.693 55.300 -0.203 0.000 1.125 69 M CB -0.136 32.296 32.600 -0.279 0.000 1.339 69 M HN 0.106 nan 8.290 nan 0.000 0.409 70 Y N 0.022 120.181 120.300 -0.235 0.000 2.097 70 Y HA -0.197 4.354 4.550 -0.000 0.000 0.282 70 Y C 2.499 178.367 175.900 -0.053 0.000 1.152 70 Y CA 1.357 59.317 58.100 -0.234 0.000 1.136 70 Y CB -1.537 36.936 38.460 0.022 0.000 0.975 70 Y HN 0.076 nan 8.280 nan 0.000 0.498 71 V N 0.317 120.325 119.914 0.155 0.000 2.239 71 V HA -0.216 3.904 4.120 -0.000 0.000 0.242 71 V C 1.831 177.951 176.094 0.043 0.000 1.038 71 V CA 2.235 64.596 62.300 0.102 0.000 1.002 71 V CB -0.568 31.293 31.823 0.063 0.000 0.641 71 V HN 0.286 nan 8.190 nan 0.000 0.449 72 D N -0.992 119.406 120.400 -0.005 0.000 2.323 72 D HA -0.003 4.637 4.640 -0.000 0.000 0.209 72 D C 1.688 177.965 176.300 -0.039 0.000 0.973 72 D CA 0.593 54.582 54.000 -0.018 0.000 0.874 72 D CB 0.456 41.240 40.800 -0.026 0.000 0.930 72 D HN 0.613 nan 8.370 nan 0.000 0.521 73 E N 0.547 120.702 120.200 -0.074 0.000 2.513 73 E HA 0.135 4.485 4.350 -0.000 0.000 0.225 73 E C 2.175 178.690 176.600 -0.142 0.000 1.019 73 E CA -0.263 56.075 56.400 -0.103 0.000 1.041 73 E CB -0.022 29.608 29.700 -0.118 0.000 2.093 73 E HN 0.068 nan 8.360 nan 0.000 0.551 74 I N -0.658 119.760 120.570 -0.253 0.000 2.657 74 I HA -0.109 4.061 4.170 -0.000 0.000 0.261 74 I C 0.730 176.711 176.117 -0.226 0.000 1.212 74 I CA 1.276 62.377 61.300 -0.332 0.000 1.453 74 I CB -0.083 37.611 38.000 -0.511 0.000 1.092 74 I HN -0.004 nan 8.210 nan 0.000 0.452 75 F N 1.398 121.277 119.950 -0.118 0.000 2.698 75 F HA 0.271 4.798 4.527 -0.000 0.000 0.304 75 F C 2.315 178.011 175.800 -0.173 0.000 1.108 75 F CA -0.605 57.293 58.000 -0.170 0.000 1.263 75 F CB -0.687 38.213 39.000 -0.166 0.000 1.013 75 F HN 0.133 nan 8.300 nan 0.000 0.532 76 S N -0.502 115.193 115.700 -0.008 0.000 2.419 76 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 76 S C 2.337 176.832 174.600 -0.175 0.000 1.019 76 S CA 1.358 59.527 58.200 -0.053 0.000 0.982 76 S CB -0.964 62.211 63.200 -0.043 0.000 0.789 76 S HN 0.382 nan 8.310 nan 0.000 0.490 77 G N 1.294 109.869 108.800 -0.375 0.000 2.559 77 G HA2 0.069 4.029 3.960 -0.000 0.000 0.216 77 G HA3 0.069 4.029 3.960 -0.000 0.000 0.216 77 G C 1.272 175.625 174.900 -0.911 0.000 1.126 77 G CA 0.485 44.978 45.100 -1.011 0.000 0.778 77 G HN 0.546 nan 8.290 nan 0.000 0.543 78 L N -0.100 120.887 121.223 -0.394 0.000 2.291 78 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 78 L C 0.711 177.513 176.870 -0.114 0.000 1.120 78 L CA 0.334 55.032 54.840 -0.236 0.000 0.799 78 L CB 0.001 41.980 42.059 -0.134 0.000 0.925 78 L HN 0.083 nan 8.230 nan 0.000 0.446 79 D N -1.278 119.083 120.400 -0.066 0.000 2.373 79 D HA 0.045 4.685 4.640 -0.000 0.000 0.227 79 D C 0.446 176.864 176.300 0.197 0.000 1.091 79 D CA -0.452 53.593 54.000 0.075 0.000 0.840 79 D CB 0.829 41.669 40.800 0.067 0.000 1.060 79 D HN -0.009 nan 8.370 nan 0.000 0.502 80 Y N 2.318 122.729 120.300 0.185 0.000 2.716 80 Y HA -0.021 4.529 4.550 -0.000 0.000 0.302 80 Y C 2.169 178.134 175.900 0.110 0.000 1.160 80 Y CA 0.796 59.016 58.100 0.200 0.000 1.362 80 Y CB -0.042 38.418 38.460 -0.000 0.000 0.988 80 Y HN 0.598 nan 8.280 nan 0.000 0.546 81 A N -0.296 122.649 122.820 0.210 0.000 2.119 81 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 81 A C 1.746 179.402 177.584 0.120 0.000 1.152 81 A CA 1.054 53.171 52.037 0.133 0.000 0.708 81 A CB -0.205 18.853 19.000 0.097 0.000 0.805 81 A HN 0.336 nan 8.150 nan 0.000 0.460 82 N N -1.051 117.748 118.700 0.165 0.000 2.270 82 N HA 0.106 4.846 4.740 -0.000 0.000 0.198 82 N C -0.286 175.256 175.510 0.054 0.000 1.117 82 N CA -0.168 52.969 53.050 0.145 0.000 0.845 82 N CB -0.117 38.483 38.487 0.188 0.000 0.980 82 N HN 0.464 nan 8.380 nan 0.000 0.486 83 F N 4.427 124.187 119.950 -0.316 0.000 2.572 83 F HA 0.117 4.644 4.527 -0.000 0.000 0.370 83 F C -1.496 174.064 175.800 -0.400 0.000 1.103 83 F CA -1.723 55.781 58.000 -0.826 0.000 1.286 83 F CB 0.403 39.004 39.000 -0.665 0.000 1.105 83 F HN 0.015 nan 8.300 nan 0.000 0.583 84 P HA -0.008 nan 4.420 nan 0.000 0.269 84 P C -1.455 175.710 177.300 -0.225 0.000 1.209 84 P CA -0.176 62.651 63.100 -0.455 0.000 0.776 84 P CB 0.508 31.893 31.700 -0.525 0.000 0.876 85 K N 2.716 123.055 120.400 -0.102 0.000 2.349 85 K HA 0.263 4.583 4.320 -0.000 0.000 0.289 85 K C 0.272 176.853 176.600 -0.033 0.000 1.064 85 K CA -0.449 55.825 56.287 -0.022 0.000 0.947 85 K CB 0.226 32.716 32.500 -0.016 0.000 1.007 85 K HN 0.367 nan 8.250 nan 0.000 0.478 86 I N 3.527 124.103 120.570 0.011 0.000 2.395 86 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 86 I C 0.876 176.998 176.117 0.008 0.000 1.023 86 I CA -0.096 61.208 61.300 0.006 0.000 1.350 86 I CB 0.801 38.837 38.000 0.059 0.000 1.409 86 I HN 0.641 nan 8.210 nan 0.000 0.507 87 T N 5.471 120.023 114.554 -0.002 0.000 2.863 87 T HA 0.860 5.210 4.350 -0.000 0.000 0.285 87 T C -0.608 174.096 174.700 0.007 0.000 1.009 87 T CA -0.773 61.330 62.100 0.005 0.000 0.989 87 T CB 2.123 70.994 68.868 0.004 0.000 1.004 87 T HN 0.370 nan 8.240 nan 0.000 0.455 88 L N 2.327 123.559 121.223 0.015 0.000 2.415 88 L HA 0.759 5.099 4.340 -0.000 0.000 0.256 88 L C -0.727 176.159 176.870 0.028 0.000 1.010 88 L CA -1.411 53.441 54.840 0.022 0.000 0.826 88 L CB 2.316 44.387 42.059 0.020 0.000 1.405 88 L HN 0.858 nan 8.230 nan 0.000 0.410 89 I N -2.557 118.036 120.570 0.038 0.000 2.934 89 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 89 I C -0.497 175.645 176.117 0.041 0.000 1.110 89 I CA -0.799 60.522 61.300 0.035 0.000 1.019 89 I CB 2.111 40.132 38.000 0.035 0.000 1.227 89 I HN 0.600 nan 8.210 nan 0.000 0.434 90 E N 2.741 122.962 120.200 0.034 0.000 2.376 90 E HA -0.046 4.304 4.350 -0.000 0.000 0.266 90 E C -0.130 176.492 176.600 0.038 0.000 1.009 90 E CA -0.161 56.259 56.400 0.034 0.000 0.902 90 E CB 0.559 30.274 29.700 0.025 0.000 0.972 90 E HN 0.616 nan 8.360 nan 0.000 0.439 91 N N 4.159 122.885 118.700 0.043 0.000 3.210 91 N HA -0.029 4.711 4.740 -0.000 0.000 0.314 91 N C 0.067 175.595 175.510 0.029 0.000 1.291 91 N CA 0.315 53.391 53.050 0.043 0.000 1.202 91 N CB 0.056 38.574 38.487 0.052 0.000 1.475 91 N HN 0.406 nan 8.380 nan 0.000 0.554 92 K N 0.206 120.621 120.400 0.025 0.000 2.288 92 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 92 K C 1.234 177.844 176.600 0.016 0.000 1.048 92 K CA 1.014 57.313 56.287 0.019 0.000 0.956 92 K CB 0.097 32.608 32.500 0.017 0.000 0.746 92 K HN 0.326 nan 8.250 nan 0.000 0.461 93 M N 0.867 120.478 119.600 0.018 0.000 2.460 93 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 93 M C 0.032 176.338 176.300 0.009 0.000 1.071 93 M CA 1.101 56.409 55.300 0.013 0.000 1.096 93 M CB -0.393 32.215 32.600 0.013 0.000 1.408 93 M HN -0.049 nan 8.290 nan 0.000 0.463 94 K N -0.219 120.188 120.400 0.012 0.000 3.096 94 K HA -0.125 4.195 4.320 -0.000 0.000 0.266 94 K C -0.957 175.644 176.600 0.002 0.000 1.043 94 K CA -0.106 56.186 56.287 0.008 0.000 0.758 94 K CB -2.414 30.090 32.500 0.006 0.000 1.260 94 K HN 0.195 nan 8.250 nan 0.000 0.481 95 V N 2.375 122.289 119.914 -0.000 0.000 2.479 95 V HA 0.005 4.125 4.120 -0.000 0.000 0.281 95 V C 1.016 177.097 176.094 -0.022 0.000 1.031 95 V CA 0.650 62.941 62.300 -0.016 0.000 1.038 95 V CB 0.928 32.735 31.823 -0.027 0.000 0.981 95 V HN 0.394 nan 8.190 nan 0.000 0.478 96 D N 2.725 123.109 120.400 -0.026 0.000 2.720 96 D HA 0.212 4.852 4.640 -0.000 0.000 0.285 96 D C 0.067 176.342 176.300 -0.042 0.000 1.359 96 D CA -0.315 53.668 54.000 -0.029 0.000 0.818 96 D CB 0.602 41.390 40.800 -0.020 0.000 1.108 96 D HN 0.396 nan 8.370 nan 0.000 0.474 97 E N 0.887 121.057 120.200 -0.051 0.000 2.312 97 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 97 E C 0.414 176.975 176.600 -0.064 0.000 0.894 97 E CA -0.788 55.583 56.400 -0.047 0.000 0.773 97 E CB 2.499 32.181 29.700 -0.030 0.000 1.241 97 E HN 0.292 nan 8.360 nan 0.000 0.432 98 M N -0.203 119.384 119.600 -0.022 0.000 2.248 98 M HA 0.323 4.803 4.480 -0.000 0.000 0.337 98 M C -0.528 175.738 176.300 -0.057 0.000 1.121 98 M CA -0.251 55.051 55.300 0.003 0.000 1.155 98 M CB 0.354 33.099 32.600 0.242 0.000 1.514 98 M HN -0.021 nan 8.290 nan 0.000 0.452 99 V N 2.842 122.646 119.914 -0.183 0.000 2.417 99 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 99 V C -0.190 175.908 176.094 0.007 0.000 1.024 99 V CA -0.406 61.812 62.300 -0.137 0.000 0.861 99 V CB 1.785 33.438 31.823 -0.283 0.000 0.985 99 V HN 1.040 nan 8.190 nan 0.000 0.436 100 T N 4.272 118.863 114.554 0.062 0.000 2.824 100 T HA 0.575 4.925 4.350 -0.000 0.000 0.282 100 T C -0.555 174.195 174.700 0.083 0.000 0.993 100 T CA -0.457 61.705 62.100 0.104 0.000 0.967 100 T CB 1.765 70.693 68.868 0.099 0.000 0.960 100 T HN 0.292 nan 8.240 nan 0.000 0.441 101 V N 4.967 124.938 119.914 0.094 0.000 2.350 101 V HA 0.497 4.617 4.120 -0.000 0.000 0.285 101 V C 0.283 176.406 176.094 0.048 0.000 1.014 101 V CA -0.923 61.417 62.300 0.067 0.000 0.831 101 V CB 0.983 32.850 31.823 0.074 0.000 1.000 101 V HN 0.830 nan 8.190 nan 0.000 0.433 102 R N 2.516 123.027 120.500 0.019 0.000 2.758 102 R HA 0.630 4.970 4.340 -0.000 0.000 0.265 102 R C -0.611 175.687 176.300 -0.004 0.000 1.016 102 R CA -0.749 55.345 56.100 -0.009 0.000 1.040 102 R CB 0.910 31.179 30.300 -0.052 0.000 1.152 102 R HN 0.527 nan 8.270 nan 0.000 0.503 103 D N 0.434 120.825 120.400 -0.016 0.000 2.708 103 D HA -0.164 4.476 4.640 -0.000 0.000 0.236 103 D C -0.388 175.913 176.300 0.001 0.000 1.146 103 D CA 0.959 54.952 54.000 -0.011 0.000 0.662 103 D CB -1.025 39.769 40.800 -0.010 0.000 1.059 103 D HN 0.524 nan 8.370 nan 0.000 0.428 104 I N 0.952 121.526 120.570 0.007 0.000 2.533 104 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 104 I C 1.279 177.400 176.117 0.008 0.000 1.109 104 I CA 0.398 61.705 61.300 0.012 0.000 1.412 104 I CB 0.627 38.639 38.000 0.020 0.000 1.396 104 I HN -0.186 nan 8.210 nan 0.000 0.543 105 T N 8.006 122.563 114.554 0.005 0.000 2.867 105 T HA 0.224 4.574 4.350 -0.000 0.000 0.297 105 T C -0.255 174.447 174.700 0.003 0.000 0.989 105 T CA 0.139 62.240 62.100 0.003 0.000 1.159 105 T CB 0.190 69.058 68.868 -0.000 0.000 0.928 105 T HN 0.332 nan 8.240 nan 0.000 0.538 106 L N 4.714 125.939 121.223 0.003 0.000 2.406 106 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 106 L C -0.239 176.628 176.870 -0.005 0.000 0.980 106 L CA -0.518 54.324 54.840 0.002 0.000 0.831 106 L CB 1.649 43.713 42.059 0.008 0.000 1.253 106 L HN 0.732 nan 8.230 nan 0.000 0.406 107 T N 0.716 115.262 114.554 -0.013 0.000 2.809 107 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 107 T C -0.469 174.214 174.700 -0.027 0.000 0.992 107 T CA -0.555 61.533 62.100 -0.020 0.000 0.957 107 T CB 1.715 70.566 68.868 -0.028 0.000 0.942 107 T HN 0.521 nan 8.240 nan 0.000 0.439 108 S N 1.742 117.424 115.700 -0.029 0.000 2.794 108 S HA 0.854 5.324 4.470 -0.000 0.000 0.299 108 S C -1.169 173.421 174.600 -0.017 0.000 1.179 108 S CA -0.621 57.564 58.200 -0.024 0.000 0.838 108 S CB 1.771 64.955 63.200 -0.027 0.000 1.206 108 S HN 0.896 nan 8.310 nan 0.000 0.523 109 T N 1.429 115.988 114.554 0.009 0.000 2.916 109 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 109 T C -0.249 174.483 174.700 0.053 0.000 1.031 109 T CA -0.546 61.576 62.100 0.037 0.000 0.993 109 T CB 0.450 69.353 68.868 0.059 0.000 1.045 109 T HN 0.973 nan 8.240 nan 0.000 0.454 110 C N 2.399 121.769 119.300 0.116 0.000 2.601 110 C HA 0.457 4.917 4.460 -0.000 0.000 0.409 110 C C 1.758 176.890 174.990 0.236 0.000 1.293 110 C CA -0.582 58.543 59.018 0.179 0.000 2.101 110 C CB -0.358 27.544 27.740 0.271 0.000 2.639 110 C HN 1.089 nan 8.230 nan 0.000 0.592 111 E N 2.015 122.336 120.200 0.200 0.000 2.435 111 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 111 E C 1.616 178.377 176.600 0.268 0.000 1.029 111 E CA 1.092 57.660 56.400 0.279 0.000 0.865 111 E CB -0.057 29.729 29.700 0.143 0.000 0.833 111 E HN 0.864 nan 8.360 nan 0.000 0.510 112 S N 0.279 116.104 115.700 0.208 0.000 2.414 112 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 112 S C 1.157 175.689 174.600 -0.113 0.000 1.022 112 S CA 0.953 59.187 58.200 0.055 0.000 0.958 112 S CB -0.287 62.984 63.200 0.119 0.000 0.797 112 S HN 0.441 nan 8.310 nan 0.000 0.493 113 H N -1.348 117.830 119.070 0.180 0.000 3.233 113 H HA 0.425 4.981 4.556 -0.000 0.000 0.263 113 H C -0.721 174.791 175.328 0.307 0.000 1.168 113 H CA -0.508 55.637 56.048 0.162 0.000 1.159 113 H CB 0.364 30.210 29.762 0.141 0.000 1.593 113 H HN 0.175 nan 8.280 nan 0.000 0.580 114 F N 0.489 120.548 119.950 0.181 0.000 3.074 114 F HA -0.201 4.326 4.527 -0.000 0.000 0.287 114 F C -0.486 175.425 175.800 0.185 0.000 0.932 114 F CA -0.094 58.015 58.000 0.181 0.000 0.995 114 F CB -2.033 37.058 39.000 0.151 0.000 0.966 114 F HN -0.084 nan 8.300 nan 0.000 0.721 115 V N -0.614 119.490 119.914 0.318 0.000 2.881 115 V HA 0.466 4.586 4.120 -0.000 0.000 0.316 115 V C 0.828 177.013 176.094 0.151 0.000 1.070 115 V CA -0.947 61.481 62.300 0.214 0.000 0.976 115 V CB 2.133 34.083 31.823 0.210 0.000 1.038 115 V HN 0.206 nan 8.190 nan 0.000 0.446 116 T N 4.369 118.988 114.554 0.108 0.000 2.933 116 T HA 0.250 4.600 4.350 -0.000 0.000 0.306 116 T C -0.165 174.625 174.700 0.151 0.000 1.045 116 T CA 0.738 62.889 62.100 0.084 0.000 1.143 116 T CB -0.182 68.674 68.868 -0.020 0.000 1.003 116 T HN 0.365 nan 8.240 nan 0.000 0.540 117 I N 2.868 123.462 120.570 0.040 0.000 2.410 117 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 117 I C -0.462 175.648 176.117 -0.011 0.000 1.009 117 I CA -0.806 60.440 61.300 -0.091 0.000 1.111 117 I CB 1.796 39.641 38.000 -0.258 0.000 1.262 117 I HN 0.553 nan 8.210 nan 0.000 0.443 118 D N 5.217 125.645 120.400 0.047 0.000 2.303 118 D HA 0.715 5.355 4.640 -0.000 0.000 0.236 118 D C -0.230 176.078 176.300 0.014 0.000 1.068 118 D CA -0.066 53.975 54.000 0.069 0.000 0.830 118 D CB 1.650 42.566 40.800 0.193 0.000 1.109 118 D HN 0.691 nan 8.370 nan 0.000 0.496 119 G N 2.215 111.017 108.800 0.003 0.000 2.721 119 G HA2 0.595 4.555 3.960 -0.000 0.000 0.296 119 G HA3 0.595 4.555 3.960 -0.000 0.000 0.296 119 G C -1.365 173.536 174.900 0.001 0.000 1.383 119 G CA -0.823 44.276 45.100 -0.001 0.000 0.788 119 G HN 0.385 nan 8.290 nan 0.000 0.500 120 K N -0.710 119.690 120.400 -0.000 0.000 2.498 120 K HA 0.687 5.007 4.320 -0.000 0.000 0.254 120 K C -0.931 175.672 176.600 0.004 0.000 0.933 120 K CA -0.652 55.634 56.287 -0.002 0.000 0.806 120 K CB 2.662 35.152 32.500 -0.016 0.000 1.301 120 K HN 0.778 nan 8.250 nan 0.000 0.432 121 A N 1.329 124.156 122.820 0.012 0.000 2.355 121 A HA 0.742 5.062 4.320 -0.000 0.000 0.324 121 A C -0.862 176.740 177.584 0.029 0.000 1.117 121 A CA -0.548 51.505 52.037 0.027 0.000 0.785 121 A CB 1.524 20.546 19.000 0.037 0.000 1.254 121 A HN 0.517 nan 8.150 nan 0.000 0.453 122 T N 1.347 115.933 114.554 0.053 0.000 2.840 122 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 122 T C -0.957 173.847 174.700 0.174 0.000 0.991 122 T CA -0.280 61.862 62.100 0.071 0.000 0.964 122 T CB 1.158 70.017 68.868 -0.014 0.000 0.954 122 T HN 0.504 nan 8.240 nan 0.000 0.438 123 V N 2.529 122.529 119.914 0.145 0.000 2.540 123 V HA 0.898 5.018 4.120 -0.000 0.000 0.302 123 V C -0.204 175.968 176.094 0.130 0.000 1.035 123 V CA -0.724 61.638 62.300 0.102 0.000 0.873 123 V CB 1.598 33.451 31.823 0.050 0.000 0.992 123 V HN 1.088 nan 8.190 nan 0.000 0.428 124 A N 4.663 127.481 122.820 -0.004 0.000 2.454 124 A HA 1.052 5.372 4.320 -0.000 0.000 0.302 124 A C -1.423 176.108 177.584 -0.089 0.000 1.079 124 A CA -0.602 51.441 52.037 0.010 0.000 0.731 124 A CB 2.031 21.093 19.000 0.104 0.000 1.299 124 A HN 1.536 nan 8.150 nan 0.000 0.413 125 Y N -1.161 119.139 120.300 0.001 0.000 2.604 125 Y HA 0.700 5.250 4.550 -0.000 0.000 0.331 125 Y C -1.748 174.283 175.900 0.218 0.000 1.158 125 Y CA -1.379 56.781 58.100 0.099 0.000 1.056 125 Y CB 0.725 39.197 38.460 0.019 0.000 1.330 125 Y HN 0.522 nan 8.280 nan 0.000 0.457 126 I N 4.238 124.928 120.570 0.201 0.000 2.307 126 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 126 I C -2.455 173.690 176.117 0.047 0.000 1.021 126 I CA -2.143 59.159 61.300 0.002 0.000 1.224 126 I CB 1.483 39.504 38.000 0.035 0.000 1.376 126 I HN 0.394 nan 8.210 nan 0.000 0.470 127 P HA 0.020 nan 4.420 nan 0.000 0.262 127 P C -0.058 177.307 177.300 0.107 0.000 1.182 127 P CA 0.179 63.350 63.100 0.119 0.000 0.761 127 P CB 1.094 32.807 31.700 0.021 0.000 0.795 128 K N 2.476 122.959 120.400 0.139 0.000 2.786 128 K HA 0.064 4.384 4.320 -0.000 0.000 0.224 128 K C 0.692 177.333 176.600 0.069 0.000 1.089 128 K CA 0.181 56.519 56.287 0.085 0.000 1.162 128 K CB 0.037 32.586 32.500 0.082 0.000 1.585 128 K HN 0.234 nan 8.250 nan 0.000 0.466 129 D N 0.339 120.779 120.400 0.067 0.000 2.355 129 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 129 D C 0.180 176.515 176.300 0.059 0.000 1.010 129 D CA 0.360 54.391 54.000 0.051 0.000 0.875 129 D CB 0.850 41.673 40.800 0.038 0.000 0.966 129 D HN 0.254 nan 8.370 nan 0.000 0.512 130 S N -0.559 115.189 115.700 0.080 0.000 2.632 130 S HA 0.631 5.101 4.470 -0.000 0.000 0.289 130 S C -0.683 174.001 174.600 0.139 0.000 1.115 130 S CA -0.789 57.460 58.200 0.083 0.000 0.889 130 S CB 2.718 65.951 63.200 0.055 0.000 1.116 130 S HN -0.187 nan 8.310 nan 0.000 0.486 131 V N 2.263 122.255 119.914 0.130 0.000 2.409 131 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 131 V C -0.072 176.097 176.094 0.125 0.000 1.020 131 V CA -0.753 61.663 62.300 0.193 0.000 0.848 131 V CB 1.330 33.237 31.823 0.141 0.000 0.990 131 V HN 0.948 nan 8.190 nan 0.000 0.430 132 I N 3.290 123.926 120.570 0.109 0.000 2.662 132 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 132 I C 1.115 177.260 176.117 0.047 0.000 1.046 132 I CA 0.000 61.309 61.300 0.014 0.000 1.361 132 I CB 1.169 39.098 38.000 -0.118 0.000 1.429 132 I HN 0.742 nan 8.210 nan 0.000 0.558 133 G N 6.085 114.897 108.800 0.019 0.000 2.365 133 G HA2 0.172 4.132 3.960 -0.000 0.000 0.249 133 G HA3 0.172 4.132 3.960 -0.000 0.000 0.249 133 G C 0.777 175.691 174.900 0.024 0.000 1.288 133 G CA -0.405 44.708 45.100 0.023 0.000 0.887 133 G HN 0.799 nan 8.290 nan 0.000 0.524 134 L N 2.434 123.682 121.223 0.041 0.000 2.021 134 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 134 L C 3.245 180.127 176.870 0.021 0.000 1.074 134 L CA 2.067 56.934 54.840 0.046 0.000 0.760 134 L CB -0.505 41.583 42.059 0.048 0.000 0.889 134 L HN 0.726 nan 8.230 nan 0.000 0.433 135 S N -0.737 114.967 115.700 0.006 0.000 2.419 135 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 135 S C 1.895 176.478 174.600 -0.028 0.000 1.019 135 S CA 0.757 58.952 58.200 -0.009 0.000 0.982 135 S CB -0.282 62.910 63.200 -0.013 0.000 0.789 135 S HN 0.303 nan 8.310 nan 0.000 0.490 136 K N 1.676 122.055 120.400 -0.036 0.000 2.147 136 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 136 K C 1.998 178.556 176.600 -0.070 0.000 1.049 136 K CA 1.078 57.324 56.287 -0.070 0.000 0.936 136 K CB -0.841 31.619 32.500 -0.067 0.000 0.722 136 K HN 0.521 nan 8.250 nan 0.000 0.446 137 I N 1.606 122.154 120.570 -0.037 0.000 2.252 137 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 137 I C 1.966 178.078 176.117 -0.007 0.000 1.102 137 I CA 1.024 62.312 61.300 -0.021 0.000 1.385 137 I CB -0.339 37.666 38.000 0.008 0.000 1.064 137 I HN 0.241 nan 8.210 nan 0.000 0.414 138 N N 1.000 119.695 118.700 -0.008 0.000 2.106 138 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 138 N C 1.946 177.444 175.510 -0.020 0.000 1.029 138 N CA 1.114 54.161 53.050 -0.005 0.000 0.848 138 N CB -0.191 38.293 38.487 -0.006 0.000 1.007 138 N HN 0.401 nan 8.380 nan 0.000 0.423 139 R N 0.935 121.403 120.500 -0.052 0.000 2.091 139 R HA -0.031 4.309 4.340 -0.000 0.000 0.238 139 R C 2.329 178.565 176.300 -0.106 0.000 1.136 139 R CA 0.910 56.957 56.100 -0.089 0.000 0.959 139 R CB -0.424 29.796 30.300 -0.134 0.000 0.856 139 R HN 0.263 nan 8.270 nan 0.000 0.437 140 I N 0.399 120.904 120.570 -0.108 0.000 2.179 140 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 140 I C 2.363 178.569 176.117 0.148 0.000 1.088 140 I CA 1.132 62.402 61.300 -0.049 0.000 1.357 140 I CB -0.288 37.718 38.000 0.010 0.000 1.051 140 I HN -0.045 nan 8.210 nan 0.000 0.409 141 V N 0.348 120.330 119.914 0.113 0.000 2.282 141 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 141 V C 2.504 178.663 176.094 0.109 0.000 1.057 141 V CA 1.753 64.134 62.300 0.134 0.000 1.032 141 V CB -0.672 31.192 31.823 0.068 0.000 0.645 141 V HN 0.469 nan 8.190 nan 0.000 0.447 142 Q N -1.341 118.485 119.800 0.044 0.000 2.167 142 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 142 Q C 2.073 178.056 176.000 -0.028 0.000 0.970 142 Q CA 1.563 57.369 55.803 0.005 0.000 0.855 142 Q CB -0.412 28.317 28.738 -0.015 0.000 0.911 142 Q HN 0.692 nan 8.270 nan 0.000 0.438 143 F N 0.513 120.326 119.950 -0.228 0.000 2.075 143 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 143 F C 1.722 177.273 175.800 -0.414 0.000 1.113 143 F CA 1.361 59.113 58.000 -0.414 0.000 1.218 143 F CB -0.433 38.141 39.000 -0.709 0.000 0.984 143 F HN -0.049 nan 8.300 nan 0.000 0.472 144 F N 0.377 120.285 119.950 -0.071 0.000 2.325 144 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 144 F C 2.480 178.193 175.800 -0.145 0.000 1.090 144 F CA 0.888 58.797 58.000 -0.151 0.000 1.392 144 F CB -1.364 37.652 39.000 0.027 0.000 1.053 144 F HN 0.087 nan 8.300 nan 0.000 0.521 145 A N -0.958 121.883 122.820 0.035 0.000 1.968 145 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 145 A C 1.448 179.006 177.584 -0.045 0.000 1.169 145 A CA 0.708 52.749 52.037 0.006 0.000 0.638 145 A CB -0.412 18.595 19.000 0.012 0.000 0.812 145 A HN 0.130 nan 8.150 nan 0.000 0.446 146 Q N 1.090 120.824 119.800 -0.110 0.000 3.004 146 Q HA 0.322 4.662 4.340 -0.000 0.000 0.256 146 Q C -0.616 175.337 176.000 -0.078 0.000 1.387 146 Q CA 0.514 56.259 55.803 -0.097 0.000 0.962 146 Q CB -0.414 28.241 28.738 -0.139 0.000 1.676 146 Q HN 0.577 nan 8.270 nan 0.000 0.568 147 R N 0.194 120.698 120.500 0.006 0.000 2.728 147 R HA 0.362 4.702 4.340 -0.000 0.000 0.274 147 R C -2.940 173.286 176.300 -0.123 0.000 1.032 147 R CA -1.969 54.088 56.100 -0.072 0.000 0.866 147 R CB 1.165 31.361 30.300 -0.173 0.000 1.263 147 R HN 0.033 nan 8.270 nan 0.000 0.475 148 P HA 0.075 nan 4.420 nan 0.000 0.271 148 P C -0.927 176.289 177.300 -0.140 0.000 1.233 148 P CA 0.053 62.917 63.100 -0.395 0.000 0.764 148 P CB 0.775 32.119 31.700 -0.594 0.000 0.825 149 Q N 1.498 121.278 119.800 -0.034 0.000 2.552 149 Q HA 0.618 4.958 4.340 -0.000 0.000 0.289 149 Q C -1.064 174.974 176.000 0.063 0.000 1.097 149 Q CA -0.927 54.883 55.803 0.012 0.000 0.812 149 Q CB 2.526 31.274 28.738 0.017 0.000 1.460 149 Q HN 0.076 nan 8.270 nan 0.000 0.452 150 V N 1.826 121.780 119.914 0.066 0.000 2.447 150 V HA 0.118 4.238 4.120 -0.000 0.000 0.292 150 V C 1.133 177.281 176.094 0.089 0.000 1.021 150 V CA -0.312 62.042 62.300 0.091 0.000 0.850 150 V CB 1.552 33.410 31.823 0.059 0.000 1.005 150 V HN 0.783 nan 8.190 nan 0.000 0.426 151 Q N 2.716 122.601 119.800 0.142 0.000 2.173 151 Q HA -0.277 4.063 4.340 -0.000 0.000 0.208 151 Q C 1.542 177.585 176.000 0.071 0.000 0.989 151 Q CA 2.615 58.490 55.803 0.120 0.000 0.872 151 Q CB 0.315 29.175 28.738 0.204 0.000 0.909 151 Q HN 0.885 nan 8.270 nan 0.000 0.420 152 E N -0.133 120.103 120.200 0.059 0.000 2.110 152 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 152 E C 1.902 178.514 176.600 0.019 0.000 0.988 152 E CA 1.250 57.670 56.400 0.034 0.000 0.804 152 E CB -0.151 29.564 29.700 0.026 0.000 0.745 152 E HN 0.261 nan 8.360 nan 0.000 0.458 153 R N 0.270 120.783 120.500 0.020 0.000 2.062 153 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 153 R C 2.245 178.538 176.300 -0.012 0.000 1.128 153 R CA 0.884 56.986 56.100 0.005 0.000 0.960 153 R CB -0.328 29.980 30.300 0.014 0.000 0.855 153 R HN 0.205 nan 8.270 nan 0.000 0.432 154 L N 1.141 122.369 121.223 0.009 0.000 2.043 154 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 154 L C 1.868 178.724 176.870 -0.024 0.000 1.075 154 L CA 2.272 57.117 54.840 0.008 0.000 0.752 154 L CB -0.852 41.231 42.059 0.040 0.000 0.891 154 L HN 0.211 nan 8.230 nan 0.000 0.432 155 T N -0.990 113.558 114.554 -0.010 0.000 2.746 155 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 155 T C 1.829 176.493 174.700 -0.060 0.000 1.039 155 T CA 1.290 63.379 62.100 -0.020 0.000 1.142 155 T CB -0.236 68.636 68.868 0.005 0.000 0.866 155 T HN 0.398 nan 8.240 nan 0.000 0.444 156 Q N 1.396 121.159 119.800 -0.062 0.000 2.020 156 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 156 Q C 2.528 178.443 176.000 -0.143 0.000 0.982 156 Q CA 1.466 57.221 55.803 -0.078 0.000 0.838 156 Q CB -0.477 28.228 28.738 -0.054 0.000 0.899 156 Q HN 0.664 nan 8.270 nan 0.000 0.423 157 Q N 0.126 119.801 119.800 -0.209 0.000 2.077 157 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 157 Q C 2.253 177.879 176.000 -0.623 0.000 0.989 157 Q CA 1.295 56.831 55.803 -0.445 0.000 0.853 157 Q CB -0.252 28.150 28.738 -0.558 0.000 0.907 157 Q HN 0.384 nan 8.270 nan 0.000 0.418 158 I N 0.264 120.583 120.570 -0.418 0.000 2.226 158 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 158 I C 2.338 178.376 176.117 -0.132 0.000 1.100 158 I CA 0.579 61.749 61.300 -0.216 0.000 1.374 158 I CB -0.291 37.688 38.000 -0.035 0.000 1.057 158 I HN 0.203 nan 8.210 nan 0.000 0.413 159 L N 1.081 122.228 121.223 -0.127 0.000 1.970 159 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 159 L C 2.413 179.232 176.870 -0.085 0.000 1.071 159 L CA 2.051 56.828 54.840 -0.105 0.000 0.751 159 L CB -0.517 41.481 42.059 -0.102 0.000 0.889 159 L HN 0.065 nan 8.230 nan 0.000 0.432 160 I N 0.433 120.947 120.570 -0.094 0.000 2.163 160 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 160 I C 2.796 178.900 176.117 -0.022 0.000 1.085 160 I CA 1.627 62.892 61.300 -0.058 0.000 1.347 160 I CB -2.242 35.721 38.000 -0.063 0.000 1.044 160 I HN 0.430 nan 8.210 nan 0.000 0.408 161 A N 1.059 123.862 122.820 -0.027 0.000 1.892 161 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 161 A C 2.464 180.116 177.584 0.114 0.000 1.188 161 A CA 1.709 53.824 52.037 0.129 0.000 0.631 161 A CB -1.001 18.167 19.000 0.280 0.000 0.822 161 A HN 0.424 nan 8.150 nan 0.000 0.447 162 L N -1.091 120.157 121.223 0.041 0.000 2.046 162 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 162 L C 2.961 179.808 176.870 -0.037 0.000 1.077 162 L CA 1.690 56.520 54.840 -0.017 0.000 0.747 162 L CB -0.622 41.396 42.059 -0.068 0.000 0.896 162 L HN 0.502 nan 8.230 nan 0.000 0.432 163 Q N -0.754 119.031 119.800 -0.025 0.000 2.096 163 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 163 Q C 2.175 178.175 176.000 0.001 0.000 0.982 163 Q CA 2.132 57.928 55.803 -0.011 0.000 0.850 163 Q CB -0.298 28.436 28.738 -0.006 0.000 0.901 163 Q HN 0.487 nan 8.270 nan 0.000 0.422 164 T N 1.537 116.099 114.554 0.012 0.000 2.622 164 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 164 T C 1.881 176.594 174.700 0.021 0.000 1.047 164 T CA 1.141 63.253 62.100 0.019 0.000 1.159 164 T CB -0.322 68.567 68.868 0.035 0.000 0.863 164 T HN 0.179 nan 8.240 nan 0.000 0.422 165 L N 0.210 121.455 121.223 0.036 0.000 2.083 165 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 165 L C 2.268 179.131 176.870 -0.011 0.000 1.083 165 L CA 1.131 55.989 54.840 0.030 0.000 0.752 165 L CB -0.479 41.615 42.059 0.059 0.000 0.899 165 L HN 0.249 nan 8.230 nan 0.000 0.433 166 L N -0.684 120.514 121.223 -0.043 0.000 2.529 166 L HA 0.183 4.523 4.340 -0.000 0.000 0.223 166 L C 1.288 178.161 176.870 0.005 0.000 1.113 166 L CA 0.351 55.158 54.840 -0.055 0.000 0.861 166 L CB -0.340 41.629 42.059 -0.150 0.000 1.012 166 L HN 0.414 nan 8.230 nan 0.000 0.461 167 G N 1.271 110.077 108.800 0.010 0.000 2.295 167 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.287 167 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.287 167 G C -0.006 174.915 174.900 0.036 0.000 1.055 167 G CA 0.511 45.623 45.100 0.021 0.000 0.922 167 G HN 0.324 nan 8.290 nan 0.000 0.503 168 T N -1.132 113.447 114.554 0.042 0.000 2.942 168 T HA 0.433 4.783 4.350 -0.000 0.000 0.327 168 T C 0.521 175.257 174.700 0.060 0.000 1.360 168 T CA -0.730 61.409 62.100 0.064 0.000 1.055 168 T CB 1.509 70.447 68.868 0.116 0.000 1.261 168 T HN -0.005 nan 8.240 nan 0.000 0.485 169 N N 1.055 119.792 118.700 0.062 0.000 2.392 169 N HA 0.007 4.747 4.740 -0.000 0.000 0.177 169 N C 0.033 175.607 175.510 0.107 0.000 1.066 169 N CA 0.174 53.258 53.050 0.057 0.000 0.895 169 N CB 0.082 38.593 38.487 0.041 0.000 0.988 169 N HN 0.425 nan 8.380 nan 0.000 0.457 170 N N 1.398 120.193 118.700 0.158 0.000 2.744 170 N HA 0.066 4.806 4.740 -0.000 0.000 0.290 170 N C -0.758 174.995 175.510 0.405 0.000 1.206 170 N CA 0.281 53.519 53.050 0.313 0.000 1.119 170 N CB 0.234 38.849 38.487 0.213 0.000 1.449 170 N HN -0.095 nan 8.380 nan 0.000 0.514 171 V N -0.186 119.826 119.914 0.163 0.000 2.971 171 V HA 0.845 4.965 4.120 -0.000 0.000 0.309 171 V C -0.570 175.154 176.094 -0.617 0.000 1.130 171 V CA -1.133 61.055 62.300 -0.188 0.000 0.964 171 V CB 2.146 33.916 31.823 -0.087 0.000 1.029 171 V HN 0.405 nan 8.190 nan 0.000 0.427 172 A N 2.891 125.085 122.820 -1.042 0.000 2.455 172 A HA 0.926 5.246 4.320 -0.000 0.000 0.300 172 A C -1.497 175.635 177.584 -0.754 0.000 1.040 172 A CA -0.546 50.770 52.037 -1.201 0.000 0.697 172 A CB 2.021 19.552 19.000 -2.448 0.000 1.265 172 A HN 0.754 nan 8.150 nan 0.000 0.407 173 V N 1.068 120.753 119.914 -0.382 0.000 2.656 173 V HA 0.803 4.923 4.120 -0.000 0.000 0.307 173 V C -0.041 176.101 176.094 0.080 0.000 1.051 173 V CA -0.442 61.805 62.300 -0.088 0.000 0.893 173 V CB 1.991 33.772 31.823 -0.070 0.000 0.999 173 V HN 0.970 nan 8.190 nan 0.000 0.426 174 S N 4.670 120.485 115.700 0.192 0.000 2.547 174 S HA 0.818 5.288 4.470 -0.000 0.000 0.281 174 S C -1.225 173.428 174.600 0.088 0.000 1.118 174 S CA -0.440 57.863 58.200 0.173 0.000 0.947 174 S CB 1.047 64.383 63.200 0.228 0.000 1.053 174 S HN 0.558 nan 8.310 nan 0.000 0.482 175 I N 3.083 123.690 120.570 0.062 0.000 2.533 175 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 175 I C -1.174 174.966 176.117 0.038 0.000 1.056 175 I CA -0.673 60.653 61.300 0.044 0.000 1.057 175 I CB 2.291 40.318 38.000 0.046 0.000 1.240 175 I HN 0.592 nan 8.210 nan 0.000 0.423 176 D N 4.908 125.322 120.400 0.023 0.000 2.502 176 D HA 0.795 5.435 4.640 -0.000 0.000 0.249 176 D C -1.102 175.213 176.300 0.024 0.000 1.092 176 D CA -0.167 53.845 54.000 0.020 0.000 0.839 176 D CB 1.775 42.571 40.800 -0.007 0.000 1.264 176 D HN 0.726 nan 8.370 nan 0.000 0.511 177 A N 2.307 125.156 122.820 0.049 0.000 2.612 177 A HA 0.617 4.937 4.320 -0.000 0.000 0.293 177 A C -1.627 176.006 177.584 0.082 0.000 1.075 177 A CA -0.697 51.363 52.037 0.038 0.000 0.680 177 A CB 1.582 20.579 19.000 -0.005 0.000 1.279 177 A HN 0.392 nan 8.150 nan 0.000 0.411 178 V N 2.398 122.319 119.914 0.011 0.000 2.398 178 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 178 V C -0.503 175.543 176.094 -0.080 0.000 1.026 178 V CA -0.392 61.879 62.300 -0.048 0.000 0.868 178 V CB 1.278 32.985 31.823 -0.194 0.000 0.982 178 V HN 0.842 nan 8.190 nan 0.000 0.443 179 H N 4.987 123.960 119.070 -0.161 0.000 2.581 179 H HA 0.223 4.779 4.556 -0.000 0.000 0.308 179 H C -0.236 175.002 175.328 -0.150 0.000 1.040 179 H CA -0.249 55.754 56.048 -0.074 0.000 1.231 179 H CB 1.247 30.995 29.762 -0.024 0.000 1.396 179 H HN 0.668 nan 8.280 nan 0.000 0.467 180 Y N 1.032 121.375 120.300 0.072 0.000 2.639 180 Y HA -0.191 4.359 4.550 -0.000 0.000 0.297 180 Y C 2.564 178.472 175.900 0.013 0.000 1.151 180 Y CA 0.680 58.803 58.100 0.038 0.000 1.335 180 Y CB -0.108 38.364 38.460 0.021 0.000 0.994 180 Y HN 0.670 nan 8.280 nan 0.000 0.548 181 C N -3.548 115.815 119.300 0.104 0.000 2.539 181 C HA 0.156 4.616 4.460 -0.000 0.000 0.268 181 C C 1.961 176.897 174.990 -0.090 0.000 1.395 181 C CA -0.086 58.891 59.018 -0.069 0.000 1.757 181 C CB -1.298 26.339 27.740 -0.171 0.000 1.851 181 C HN 0.254 nan 8.230 nan 0.000 0.545 182 V N 0.761 120.657 119.914 -0.029 0.000 2.788 182 V HA 0.026 4.146 4.120 -0.000 0.000 0.241 182 V C 2.764 178.825 176.094 -0.054 0.000 1.083 182 V CA 1.624 63.894 62.300 -0.050 0.000 1.103 182 V CB -0.510 31.278 31.823 -0.057 0.000 0.800 182 V HN 0.514 nan 8.190 nan 0.000 0.476 183 K N 1.172 121.521 120.400 -0.084 0.000 2.005 183 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 183 K C 1.703 178.305 176.600 0.004 0.000 1.044 183 K CA 1.471 57.703 56.287 -0.092 0.000 0.942 183 K CB -0.236 32.100 32.500 -0.272 0.000 0.727 183 K HN 0.379 nan 8.250 nan 0.000 0.439 184 A N 1.365 124.240 122.820 0.092 0.000 2.411 184 A HA 0.131 4.451 4.320 -0.000 0.000 0.251 184 A C 0.319 177.942 177.584 0.066 0.000 1.317 184 A CA -0.248 51.865 52.037 0.127 0.000 0.904 184 A CB -0.165 18.979 19.000 0.240 0.000 0.993 184 A HN 0.319 nan 8.150 nan 0.000 0.504 185 R N -2.844 117.670 120.500 0.023 0.000 2.741 185 R HA 0.441 4.781 4.340 -0.000 0.000 0.276 185 R C 0.700 176.985 176.300 -0.025 0.000 1.028 185 R CA 0.180 56.278 56.100 -0.004 0.000 0.865 185 R CB -0.089 30.195 30.300 -0.027 0.000 1.268 185 R HN 1.015 nan 8.270 nan 0.000 0.475 186 G N 2.232 111.021 108.800 -0.019 0.000 2.646 186 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.324 186 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.324 186 G C 0.685 175.581 174.900 -0.008 0.000 1.195 186 G CA 0.737 45.829 45.100 -0.013 0.000 0.976 186 G HN 0.608 nan 8.290 nan 0.000 0.546 187 I N 2.454 123.016 120.570 -0.014 0.000 2.614 187 I HA 0.095 4.265 4.170 -0.000 0.000 0.258 187 I C 1.648 177.758 176.117 -0.011 0.000 1.189 187 I CA 1.606 62.899 61.300 -0.011 0.000 1.462 187 I CB -0.497 37.493 38.000 -0.016 0.000 1.092 187 I HN 0.525 nan 8.210 nan 0.000 0.442 188 R N 1.374 121.866 120.500 -0.014 0.000 3.264 188 R HA -0.211 4.129 4.340 -0.000 0.000 0.251 188 R C -0.292 176.000 176.300 -0.013 0.000 0.971 188 R CA 0.745 56.840 56.100 -0.008 0.000 0.658 188 R CB -2.122 28.180 30.300 0.004 0.000 1.095 188 R HN 0.434 nan 8.270 nan 0.000 0.443 189 D N -0.017 120.367 120.400 -0.027 0.000 2.365 189 D HA 0.276 4.916 4.640 -0.000 0.000 0.237 189 D C 0.988 177.264 176.300 -0.040 0.000 1.190 189 D CA 0.485 54.468 54.000 -0.029 0.000 0.867 189 D CB 1.053 41.833 40.800 -0.034 0.000 1.050 189 D HN 0.363 nan 8.370 nan 0.000 0.491 190 A N 2.934 125.739 122.820 -0.026 0.000 2.119 190 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 190 A C 1.820 179.384 177.584 -0.033 0.000 1.153 190 A CA 1.583 53.604 52.037 -0.027 0.000 0.692 190 A CB -0.147 18.850 19.000 -0.004 0.000 0.799 190 A HN 0.629 nan 8.150 nan 0.000 0.458 191 T N -2.554 111.984 114.554 -0.027 0.000 2.990 191 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 191 T C 1.124 175.809 174.700 -0.025 0.000 1.039 191 T CA 0.549 62.637 62.100 -0.021 0.000 1.036 191 T CB -0.674 68.188 68.868 -0.009 0.000 0.994 191 T HN 0.524 nan 8.240 nan 0.000 0.489 192 S N 1.456 117.136 115.700 -0.033 0.000 2.579 192 S HA 0.659 5.129 4.470 -0.000 0.000 0.275 192 S C -0.067 174.513 174.600 -0.033 0.000 1.345 192 S CA -0.429 57.752 58.200 -0.031 0.000 1.031 192 S CB 0.795 63.973 63.200 -0.036 0.000 0.892 192 S HN 0.950 nan 8.310 nan 0.000 0.529 193 A N 1.586 124.396 122.820 -0.018 0.000 2.572 193 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 193 A C -0.380 177.209 177.584 0.008 0.000 1.072 193 A CA -0.887 51.150 52.037 0.000 0.000 0.691 193 A CB 1.563 20.563 19.000 0.000 0.000 1.291 193 A HN 0.819 nan 8.150 nan 0.000 0.404 194 T N 1.803 116.380 114.554 0.037 0.000 2.829 194 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 194 T C -0.438 174.289 174.700 0.046 0.000 0.999 194 T CA -0.186 61.930 62.100 0.027 0.000 0.983 194 T CB 1.422 70.289 68.868 -0.001 0.000 0.968 194 T HN 0.633 nan 8.240 nan 0.000 0.446 195 T N 2.935 117.507 114.554 0.030 0.000 2.807 195 T HA 0.700 5.050 4.350 -0.000 0.000 0.279 195 T C -0.035 174.689 174.700 0.040 0.000 0.993 195 T CA -0.879 61.241 62.100 0.034 0.000 0.970 195 T CB 1.355 70.236 68.868 0.021 0.000 0.950 195 T HN 0.750 nan 8.240 nan 0.000 0.441 196 T N -0.488 114.096 114.554 0.050 0.000 2.893 196 T HA 0.849 5.199 4.350 -0.000 0.000 0.291 196 T C -0.390 174.348 174.700 0.063 0.000 1.028 196 T CA -0.955 61.176 62.100 0.051 0.000 0.995 196 T CB 1.869 70.766 68.868 0.049 0.000 1.051 196 T HN 0.685 nan 8.240 nan 0.000 0.470 197 T N -1.322 113.271 114.554 0.065 0.000 2.909 197 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 197 T C -0.906 173.819 174.700 0.041 0.000 1.073 197 T CA -0.840 61.310 62.100 0.084 0.000 0.999 197 T CB 1.756 70.710 68.868 0.143 0.000 1.098 197 T HN 0.599 nan 8.240 nan 0.000 0.477 198 S N 2.097 117.799 115.700 0.002 0.000 2.789 198 S HA 0.522 4.992 4.470 -0.000 0.000 0.286 198 S C -0.665 173.878 174.600 -0.095 0.000 1.153 198 S CA -0.792 57.386 58.200 -0.036 0.000 1.084 198 S CB 0.334 63.505 63.200 -0.050 0.000 1.036 198 S HN 0.674 nan 8.310 nan 0.000 0.484 199 L N 2.658 123.845 121.223 -0.059 0.000 2.307 199 L HA 0.851 5.191 4.340 -0.000 0.000 0.284 199 L C 0.641 177.502 176.870 -0.016 0.000 1.023 199 L CA -0.645 54.151 54.840 -0.073 0.000 0.810 199 L CB 1.627 43.700 42.059 0.024 0.000 1.231 199 L HN 0.706 nan 8.230 nan 0.000 0.423 200 G N 0.470 109.271 108.800 0.003 0.000 2.533 200 G HA2 0.620 4.580 3.960 -0.000 0.000 0.304 200 G HA3 0.620 4.580 3.960 -0.000 0.000 0.304 200 G C 0.111 175.096 174.900 0.142 0.000 1.263 200 G CA -0.065 45.064 45.100 0.049 0.000 0.964 200 G HN 0.906 nan 8.290 nan 0.000 0.479 201 G N -0.255 108.596 108.800 0.085 0.000 2.634 201 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.309 201 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.309 201 G C 1.407 176.328 174.900 0.036 0.000 1.265 201 G CA 0.635 45.776 45.100 0.069 0.000 0.998 201 G HN 1.143 nan 8.290 nan 0.000 0.551 202 L N -0.341 120.860 121.223 -0.037 0.000 2.129 202 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 202 L C 2.893 179.637 176.870 -0.210 0.000 1.087 202 L CA 1.871 56.608 54.840 -0.172 0.000 0.757 202 L CB -0.496 41.381 42.059 -0.303 0.000 0.896 202 L HN 0.435 nan 8.230 nan 0.000 0.434 203 F N 0.030 119.943 119.950 -0.061 0.000 2.333 203 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 203 F C 2.471 178.237 175.800 -0.056 0.000 1.083 203 F CA 1.215 59.169 58.000 -0.078 0.000 1.395 203 F CB -0.247 38.643 39.000 -0.183 0.000 1.056 203 F HN -0.007 nan 8.300 nan 0.000 0.529 204 K N -0.076 120.384 120.400 0.100 0.000 2.172 204 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 204 K C 2.126 178.728 176.600 0.003 0.000 1.040 204 K CA 1.185 57.503 56.287 0.051 0.000 0.974 204 K CB -0.387 32.139 32.500 0.043 0.000 0.857 204 K HN -0.067 nan 8.250 nan 0.000 0.464 205 S N 0.029 115.720 115.700 -0.015 0.000 2.343 205 S HA -0.068 4.402 4.470 -0.000 0.000 0.219 205 S C 0.948 175.511 174.600 -0.062 0.000 1.033 205 S CA 1.019 59.198 58.200 -0.036 0.000 1.014 205 S CB -0.427 62.751 63.200 -0.037 0.000 0.915 205 S HN 0.311 nan 8.310 nan 0.000 0.435 206 S N 1.380 117.025 115.700 -0.091 0.000 2.422 206 S HA 0.184 4.654 4.470 -0.000 0.000 0.283 206 S C 0.833 175.350 174.600 -0.138 0.000 1.163 206 S CA -0.545 57.587 58.200 -0.113 0.000 1.054 206 S CB 0.795 63.911 63.200 -0.140 0.000 0.967 206 S HN 0.435 nan 8.310 nan 0.000 0.499 207 Q N 4.165 123.872 119.800 -0.156 0.000 2.226 207 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 207 Q C 1.810 177.657 176.000 -0.254 0.000 0.975 207 Q CA 1.922 57.553 55.803 -0.287 0.000 0.866 207 Q CB -0.117 28.459 28.738 -0.271 0.000 0.915 207 Q HN 0.905 nan 8.270 nan 0.000 0.440 208 N N -0.930 117.694 118.700 -0.126 0.000 2.058 208 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 208 N C 1.473 176.956 175.510 -0.045 0.000 1.037 208 N CA 2.404 55.420 53.050 -0.057 0.000 0.848 208 N CB -0.345 38.112 38.487 -0.050 0.000 1.021 208 N HN 0.076 nan 8.380 nan 0.000 0.422 209 T N 0.059 114.547 114.554 -0.109 0.000 2.777 209 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 209 T C 1.806 176.487 174.700 -0.031 0.000 1.040 209 T CA 0.988 62.989 62.100 -0.165 0.000 1.141 209 T CB -0.308 68.330 68.868 -0.383 0.000 0.868 209 T HN 0.294 nan 8.240 nan 0.000 0.444 210 R N 0.434 120.926 120.500 -0.013 0.000 2.080 210 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 210 R C 2.181 178.673 176.300 0.320 0.000 1.137 210 R CA 1.852 58.045 56.100 0.156 0.000 0.943 210 R CB -0.380 29.908 30.300 -0.021 0.000 0.846 210 R HN 0.606 nan 8.270 nan 0.000 0.431 211 H N -0.714 118.436 119.070 0.134 0.000 2.491 211 H HA -0.036 4.520 4.556 -0.000 0.000 0.290 211 H C 1.854 177.246 175.328 0.107 0.000 1.050 211 H CA 0.948 57.062 56.048 0.109 0.000 1.309 211 H CB 0.261 30.062 29.762 0.066 0.000 1.392 211 H HN 0.464 nan 8.280 nan 0.000 0.554 212 E N 0.449 120.790 120.200 0.236 0.000 2.072 212 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 212 E C 1.677 178.400 176.600 0.206 0.000 0.985 212 E CA 0.835 57.339 56.400 0.174 0.000 0.801 212 E CB -0.044 29.738 29.700 0.137 0.000 0.750 212 E HN 0.351 nan 8.360 nan 0.000 0.452 213 F N 1.532 121.595 119.950 0.187 0.000 2.084 213 F HA -0.144 4.383 4.527 0.000 0.000 0.296 213 F C 1.908 177.773 175.800 0.108 0.000 1.111 213 F CA 1.291 59.409 58.000 0.197 0.000 1.224 213 F CB -0.240 38.973 39.000 0.355 0.000 0.991 213 F HN -0.102 nan 8.300 nan 0.000 0.471 214 L N 0.325 121.582 121.223 0.056 0.000 2.079 214 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 214 L C 2.725 179.510 176.870 -0.142 0.000 1.081 214 L CA 1.742 56.529 54.840 -0.089 0.000 0.752 214 L CB -0.788 41.354 42.059 0.138 0.000 0.896 214 L HN 0.204 nan 8.230 nan 0.000 0.433 215 R N 0.750 121.219 120.500 -0.051 0.000 2.073 215 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 215 R C 2.329 178.594 176.300 -0.059 0.000 1.134 215 R CA 1.477 57.565 56.100 -0.019 0.000 0.952 215 R CB -0.293 30.029 30.300 0.036 0.000 0.850 215 R HN 0.279 nan 8.270 nan 0.000 0.433 216 A N 1.107 123.818 122.820 -0.182 0.000 2.019 216 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 216 A C 0.964 178.143 177.584 -0.674 0.000 1.164 216 A CA 0.810 52.599 52.037 -0.414 0.000 0.644 216 A CB -0.327 18.500 19.000 -0.289 0.000 0.805 216 A HN 0.181 nan 8.150 nan 0.000 0.449 217 V N 0.231 119.825 119.914 -0.533 0.000 2.673 217 V HA 0.237 4.357 4.120 -0.000 0.000 0.303 217 V C 0.789 176.740 176.094 -0.239 0.000 1.046 217 V CA 0.521 62.557 62.300 -0.440 0.000 1.126 217 V CB -0.024 31.543 31.823 -0.426 0.000 0.934 217 V HN 0.838 nan 8.190 nan 0.000 0.487 218 R N 3.558 123.952 120.500 -0.177 0.000 2.233 218 R HA -0.167 4.173 4.340 -0.000 0.000 0.355 218 R C -1.312 175.093 176.300 0.174 0.000 1.099 218 R CA 0.520 56.592 56.100 -0.047 0.000 0.867 218 R CB -1.913 28.364 30.300 -0.038 0.000 2.603 218 R HN 0.867 nan 8.270 nan 0.000 0.487 219 H N 3.922 122.945 119.070 -0.078 0.000 2.887 219 H HA 0.283 4.839 4.556 -0.000 0.000 0.300 219 H C -0.424 174.895 175.328 -0.014 0.000 1.038 219 H CA -0.645 55.387 56.048 -0.027 0.000 1.352 219 H CB 0.683 30.433 29.762 -0.020 0.000 1.473 219 H HN 0.341 nan 8.280 nan 0.000 0.503 220 H N 3.943 123.054 119.070 0.067 0.000 3.217 220 H HA -0.080 4.476 4.556 -0.000 0.000 0.272 220 H C 0.301 175.645 175.328 0.027 0.000 0.929 220 H CA 0.824 56.892 56.048 0.032 0.000 1.425 220 H CB -0.334 29.432 29.762 0.006 0.000 1.505 220 H HN 0.796 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.788 118.700 0.146 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.113 53.050 0.105 0.000 0.885 221 N CB 0.000 38.559 38.487 0.119 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667