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 1n3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHSFVTIDGK 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.103 63.100 0.004 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 S N 1.060 116.760 115.700 0.000 0.000 3.576 2 S HA 0.596 5.066 4.470 -0.000 0.000 0.179 2 S C 0.184 174.782 174.600 -0.003 0.000 0.977 2 S CA -0.212 57.986 58.200 -0.004 0.000 1.189 2 S CB -0.061 63.132 63.200 -0.013 0.000 1.443 2 S HN 0.392 nan 8.310 nan 0.000 0.874 3 L N 0.664 121.877 121.223 -0.015 0.000 2.778 3 L HA 0.672 5.012 4.340 -0.000 0.000 0.246 3 L C -0.617 176.241 176.870 -0.021 0.000 1.820 3 L CA -0.721 54.107 54.840 -0.019 0.000 1.986 3 L CB 1.188 43.215 42.059 -0.055 0.000 2.298 3 L HN 0.601 nan 8.230 nan 0.000 0.580 4 S N -2.122 113.551 115.700 -0.044 0.000 2.595 4 S HA 0.410 4.880 4.470 -0.000 0.000 0.281 4 S C -0.139 174.415 174.600 -0.077 0.000 1.117 4 S CA -0.939 57.237 58.200 -0.040 0.000 0.873 4 S CB 2.353 65.548 63.200 -0.008 0.000 1.108 4 S HN 0.395 nan 8.310 nan 0.000 0.477 5 K N 0.789 121.159 120.400 -0.051 0.000 2.057 5 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 5 K C 1.420 177.972 176.600 -0.079 0.000 1.050 5 K CA 1.546 57.800 56.287 -0.055 0.000 0.935 5 K CB -0.189 32.296 32.500 -0.026 0.000 0.715 5 K HN 0.576 nan 8.250 nan 0.000 0.439 6 E N 0.698 120.859 120.200 -0.064 0.000 2.106 6 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 6 E C 1.855 178.268 176.600 -0.311 0.000 0.984 6 E CA 1.216 57.580 56.400 -0.061 0.000 0.806 6 E CB -0.159 29.601 29.700 0.098 0.000 0.750 6 E HN 0.341 nan 8.360 nan 0.000 0.458 7 A N 0.664 123.165 122.820 -0.531 0.000 1.969 7 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 7 A C 2.290 179.557 177.584 -0.528 0.000 1.169 7 A CA 1.596 53.066 52.037 -0.945 0.000 0.635 7 A CB -0.589 18.059 19.000 -0.587 0.000 0.810 7 A HN 0.277 nan 8.150 nan 0.000 0.445 8 A N -0.373 122.261 122.820 -0.310 0.000 1.897 8 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 8 A C 2.151 179.652 177.584 -0.137 0.000 1.181 8 A CA 1.275 53.193 52.037 -0.199 0.000 0.620 8 A CB -0.529 18.395 19.000 -0.127 0.000 0.821 8 A HN 0.442 nan 8.150 nan 0.000 0.443 9 L N -0.422 120.727 121.223 -0.124 0.000 2.046 9 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 9 L C 2.535 179.373 176.870 -0.054 0.000 1.077 9 L CA 1.094 55.891 54.840 -0.072 0.000 0.747 9 L CB -0.277 41.756 42.059 -0.044 0.000 0.896 9 L HN 0.272 nan 8.230 nan 0.000 0.432 10 V N -1.013 118.864 119.914 -0.060 0.000 2.307 10 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 10 V C 2.373 178.502 176.094 0.059 0.000 1.045 10 V CA 1.960 64.298 62.300 0.062 0.000 1.024 10 V CB -0.696 31.246 31.823 0.197 0.000 0.651 10 V HN 0.522 nan 8.190 nan 0.000 0.449 11 H N 1.045 119.981 119.070 -0.223 0.000 2.290 11 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 11 H C 2.260 177.492 175.328 -0.161 0.000 1.087 11 H CA 2.479 58.315 56.048 -0.353 0.000 1.291 11 H CB -0.148 29.175 29.762 -0.732 0.000 1.369 11 H HN 0.520 nan 8.280 nan 0.000 0.492 12 E N -0.215 119.835 120.200 -0.251 0.000 2.118 12 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 12 E C 2.388 178.894 176.600 -0.156 0.000 0.992 12 E CA 0.886 57.148 56.400 -0.229 0.000 0.804 12 E CB -0.203 29.427 29.700 -0.116 0.000 0.741 12 E HN 0.624 nan 8.360 nan 0.000 0.458 13 A N 1.010 123.776 122.820 -0.090 0.000 1.933 13 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 13 A C 2.158 179.717 177.584 -0.042 0.000 1.175 13 A CA 1.014 53.023 52.037 -0.047 0.000 0.628 13 A CB -0.476 18.518 19.000 -0.010 0.000 0.814 13 A HN 0.131 nan 8.150 nan 0.000 0.444 14 L N -0.701 120.503 121.223 -0.031 0.000 2.109 14 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 14 L C 2.464 179.304 176.870 -0.051 0.000 1.086 14 L CA 0.734 55.573 54.840 -0.002 0.000 0.760 14 L CB -0.520 41.603 42.059 0.107 0.000 0.910 14 L HN 0.227 nan 8.230 nan 0.000 0.437 15 V N 0.413 120.239 119.914 -0.147 0.000 2.407 15 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 15 V C 2.716 178.752 176.094 -0.097 0.000 1.055 15 V CA 1.758 63.961 62.300 -0.162 0.000 1.049 15 V CB -0.800 30.839 31.823 -0.306 0.000 0.662 15 V HN 0.473 nan 8.190 nan 0.000 0.455 16 A N -0.402 122.364 122.820 -0.090 0.000 2.067 16 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 16 A C 2.250 179.811 177.584 -0.039 0.000 1.158 16 A CA 1.455 53.457 52.037 -0.059 0.000 0.661 16 A CB -0.328 18.639 19.000 -0.055 0.000 0.801 16 A HN 0.469 nan 8.150 nan 0.000 0.452 17 R N -1.869 118.611 120.500 -0.035 0.000 2.334 17 R HA 0.283 4.623 4.340 -0.000 0.000 0.212 17 R C 1.097 177.388 176.300 -0.015 0.000 0.897 17 R CA 0.777 56.864 56.100 -0.022 0.000 1.056 17 R CB 0.230 30.519 30.300 -0.018 0.000 1.046 17 R HN 0.644 nan 8.270 nan 0.000 0.513 18 G N 0.623 109.413 108.800 -0.018 0.000 2.198 18 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 18 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 18 G C 0.383 175.287 174.900 0.007 0.000 1.042 18 G CA 0.262 45.357 45.100 -0.007 0.000 0.791 18 G HN 0.330 nan 8.290 nan 0.000 0.502 19 L N -0.907 120.325 121.223 0.014 0.000 2.616 19 L HA 0.304 4.644 4.340 -0.000 0.000 0.229 19 L C 1.253 178.172 176.870 0.083 0.000 1.110 19 L CA -0.147 54.715 54.840 0.036 0.000 0.884 19 L CB 0.371 42.443 42.059 0.023 0.000 1.115 19 L HN 0.220 nan 8.230 nan 0.000 0.481 20 E N 1.076 121.327 120.200 0.085 0.000 2.265 20 E HA 0.038 4.388 4.350 -0.000 0.000 0.272 20 E C -0.086 176.587 176.600 0.122 0.000 1.067 20 E CA 0.077 56.566 56.400 0.148 0.000 0.900 20 E CB 0.482 30.252 29.700 0.117 0.000 1.017 20 E HN -0.024 nan 8.360 nan 0.000 0.431 21 T N 7.942 122.581 114.554 0.142 0.000 2.830 21 T HA -0.042 4.308 4.350 -0.000 0.000 0.282 21 T C -2.105 172.627 174.700 0.054 0.000 1.024 21 T CA -0.544 61.605 62.100 0.081 0.000 1.144 21 T CB 0.030 68.931 68.868 0.055 0.000 1.035 21 T HN 0.433 nan 8.240 nan 0.000 0.507 22 P HA 0.053 nan 4.420 nan 0.000 0.243 22 P C -0.764 176.543 177.300 0.011 0.000 1.134 22 P CA 0.516 63.626 63.100 0.018 0.000 1.109 22 P CB -0.278 31.427 31.700 0.009 0.000 1.140 23 L N 3.397 124.636 121.223 0.028 0.000 2.362 23 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 23 L C 0.978 177.864 176.870 0.028 0.000 0.998 23 L CA -0.946 53.911 54.840 0.028 0.000 0.820 23 L CB 2.566 44.656 42.059 0.053 0.000 1.270 23 L HN 0.166 nan 8.230 nan 0.000 0.415 24 R N 2.235 122.747 120.500 0.020 0.000 2.607 24 R HA 0.492 4.832 4.340 -0.000 0.000 0.261 24 R C -2.163 174.149 176.300 0.020 0.000 1.051 24 R CA -1.588 54.523 56.100 0.018 0.000 1.110 24 R CB 0.860 31.168 30.300 0.014 0.000 1.158 24 R HN 0.404 nan 8.270 nan 0.000 0.543 25 P HA 0.029 nan 4.420 nan 0.000 0.263 25 P C -2.206 175.098 177.300 0.007 0.000 1.195 25 P CA -0.623 62.480 63.100 0.006 0.000 0.762 25 P CB 0.349 32.047 31.700 -0.004 0.000 0.799 26 P HA 0.052 nan 4.420 nan 0.000 0.254 26 P C 1.132 178.421 177.300 -0.019 0.000 1.494 26 P CA -0.200 62.905 63.100 0.009 0.000 0.961 26 P CB 0.117 31.826 31.700 0.015 0.000 1.493 27 V N -0.244 119.626 119.914 -0.074 0.000 2.356 27 V HA -0.273 3.847 4.120 -0.000 0.000 0.267 27 V C 1.407 177.288 176.094 -0.356 0.000 1.133 27 V CA 1.827 63.995 62.300 -0.220 0.000 1.116 27 V CB -1.516 30.131 31.823 -0.294 0.000 0.735 27 V HN 0.468 nan 8.190 nan 0.000 0.455 28 H N -1.134 117.946 119.070 0.016 0.000 2.737 28 H HA 0.650 5.206 4.556 -0.000 0.000 0.358 28 H C -0.422 174.918 175.328 0.019 0.000 1.187 28 H CA -0.839 55.219 56.048 0.017 0.000 1.221 28 H CB 1.676 31.449 29.762 0.018 0.000 1.799 28 H HN 0.324 nan 8.280 nan 0.000 0.568 29 E N 1.743 122.044 120.200 0.170 0.000 2.402 29 E HA 0.248 4.598 4.350 -0.000 0.000 0.244 29 E C -0.550 176.098 176.600 0.080 0.000 0.945 29 E CA -0.337 56.122 56.400 0.098 0.000 0.774 29 E CB 1.324 31.064 29.700 0.067 0.000 1.296 29 E HN 0.324 nan 8.360 nan 0.000 0.414 30 M N 1.858 121.501 119.600 0.072 0.000 2.249 30 M HA 0.216 4.696 4.480 -0.000 0.000 0.351 30 M C -0.118 176.211 176.300 0.048 0.000 1.180 30 M CA -0.711 54.619 55.300 0.049 0.000 1.127 30 M CB 0.664 33.291 32.600 0.046 0.000 1.546 30 M HN 0.218 nan 8.290 nan 0.000 0.461 31 D N 2.241 122.663 120.400 0.038 0.000 2.525 31 D HA -0.080 4.560 4.640 -0.000 0.000 0.235 31 D C 0.734 177.060 176.300 0.044 0.000 1.137 31 D CA 0.330 54.352 54.000 0.037 0.000 0.868 31 D CB 0.387 41.204 40.800 0.028 0.000 1.180 31 D HN 0.544 nan 8.370 nan 0.000 0.465 32 N N 1.261 119.988 118.700 0.045 0.000 2.149 32 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 32 N C 1.241 176.785 175.510 0.056 0.000 1.019 32 N CA 0.781 53.862 53.050 0.052 0.000 0.857 32 N CB 0.147 38.663 38.487 0.048 0.000 0.997 32 N HN 0.471 nan 8.380 nan 0.000 0.426 33 E N -0.524 119.704 120.200 0.047 0.000 2.435 33 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 33 E C 0.915 177.540 176.600 0.043 0.000 1.029 33 E CA 0.505 56.933 56.400 0.046 0.000 0.865 33 E CB 0.243 29.962 29.700 0.032 0.000 0.833 33 E HN 0.348 nan 8.360 nan 0.000 0.510 34 T N 0.112 114.691 114.554 0.042 0.000 2.937 34 T HA 0.018 4.368 4.350 -0.000 0.000 0.260 34 T C 1.819 176.554 174.700 0.058 0.000 1.051 34 T CA 0.426 62.550 62.100 0.039 0.000 1.141 34 T CB 0.055 68.942 68.868 0.032 0.000 0.879 34 T HN 0.113 nan 8.240 nan 0.000 0.459 35 R N 1.035 121.578 120.500 0.071 0.000 2.148 35 R HA 0.063 4.403 4.340 -0.000 0.000 0.227 35 R C 2.395 178.763 176.300 0.113 0.000 1.103 35 R CA 0.887 57.044 56.100 0.094 0.000 0.983 35 R CB -0.013 30.344 30.300 0.095 0.000 0.874 35 R HN 0.354 nan 8.270 nan 0.000 0.451 36 K N 0.189 120.650 120.400 0.103 0.000 2.076 36 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 36 K C 2.244 178.911 176.600 0.112 0.000 1.051 36 K CA 1.611 57.969 56.287 0.118 0.000 0.949 36 K CB -0.033 32.544 32.500 0.129 0.000 0.726 36 K HN 0.152 nan 8.250 nan 0.000 0.443 37 S N 1.485 117.230 115.700 0.075 0.000 2.402 37 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 37 S C 2.075 176.701 174.600 0.042 0.000 1.021 37 S CA 0.723 58.948 58.200 0.040 0.000 0.974 37 S CB -0.438 62.766 63.200 0.007 0.000 0.800 37 S HN 0.156 nan 8.310 nan 0.000 0.484 38 L N 0.431 121.696 121.223 0.070 0.000 2.095 38 L HA 0.155 4.495 4.340 -0.000 0.000 0.204 38 L C 2.504 179.485 176.870 0.185 0.000 1.080 38 L CA 1.014 55.908 54.840 0.090 0.000 0.759 38 L CB -0.328 41.806 42.059 0.127 0.000 0.914 38 L HN 0.305 nan 8.230 nan 0.000 0.439 39 I N -0.494 120.199 120.570 0.204 0.000 2.394 39 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 39 I C 2.680 178.901 176.117 0.174 0.000 1.136 39 I CA 0.951 62.396 61.300 0.241 0.000 1.425 39 I CB -0.307 37.833 38.000 0.233 0.000 1.079 39 I HN 0.186 nan 8.210 nan 0.000 0.425 40 A N 0.797 123.686 122.820 0.114 0.000 1.930 40 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 40 A C 2.417 180.028 177.584 0.046 0.000 1.175 40 A CA 1.758 53.841 52.037 0.076 0.000 0.627 40 A CB -1.283 17.767 19.000 0.084 0.000 0.815 40 A HN 0.444 nan 8.150 nan 0.000 0.443 41 G N -1.696 107.112 108.800 0.013 0.000 2.408 41 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 41 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 41 G C 1.516 176.364 174.900 -0.087 0.000 1.150 41 G CA 0.993 46.053 45.100 -0.067 0.000 0.776 41 G HN 0.654 nan 8.290 nan 0.000 0.542 42 H N -0.688 118.405 119.070 0.039 0.000 2.428 42 H HA 0.129 4.685 4.556 -0.000 0.000 0.296 42 H C 2.463 177.815 175.328 0.039 0.000 1.062 42 H CA 0.815 56.888 56.048 0.042 0.000 1.350 42 H CB 0.108 29.905 29.762 0.058 0.000 1.403 42 H HN 0.186 nan 8.280 nan 0.000 0.533 43 M N 0.122 119.812 119.600 0.149 0.000 2.349 43 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 43 M C 1.898 178.228 176.300 0.049 0.000 1.076 43 M CA 0.826 56.178 55.300 0.087 0.000 1.126 43 M CB -0.643 31.987 32.600 0.050 0.000 1.392 43 M HN 0.090 nan 8.290 nan 0.000 0.440 44 T N 0.114 114.689 114.554 0.035 0.000 2.867 44 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 44 T C 1.711 176.421 174.700 0.016 0.000 1.057 44 T CA 0.945 63.054 62.100 0.015 0.000 1.136 44 T CB 0.039 68.906 68.868 -0.001 0.000 0.874 44 T HN 0.370 nan 8.240 nan 0.000 0.466 45 E N 0.814 121.029 120.200 0.025 0.000 2.072 45 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 45 E C 2.271 178.894 176.600 0.038 0.000 0.982 45 E CA 0.730 57.148 56.400 0.030 0.000 0.803 45 E CB -0.215 29.512 29.700 0.045 0.000 0.755 45 E HN 0.498 nan 8.360 nan 0.000 0.453 46 I N 0.817 121.418 120.570 0.052 0.000 2.226 46 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 46 I C 2.586 178.719 176.117 0.028 0.000 1.100 46 I CA 1.108 62.434 61.300 0.043 0.000 1.374 46 I CB -0.193 37.839 38.000 0.053 0.000 1.057 46 I HN 0.089 nan 8.210 nan 0.000 0.413 47 M N -0.458 119.156 119.600 0.023 0.000 2.229 47 M HA -0.227 4.253 4.480 -0.000 0.000 0.264 47 M C 2.351 178.657 176.300 0.011 0.000 1.063 47 M CA 1.536 56.845 55.300 0.014 0.000 1.114 47 M CB -0.332 32.273 32.600 0.009 0.000 1.387 47 M HN 0.270 nan 8.290 nan 0.000 0.420 48 Q N 0.753 120.560 119.800 0.011 0.000 2.172 48 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 48 Q C 1.785 177.791 176.000 0.009 0.000 0.964 48 Q CA 0.998 56.806 55.803 0.008 0.000 0.855 48 Q CB 0.072 28.814 28.738 0.007 0.000 0.918 48 Q HN 0.524 nan 8.270 nan 0.000 0.444 49 L N 0.276 121.507 121.223 0.013 0.000 2.478 49 L HA -0.051 4.289 4.340 -0.000 0.000 0.223 49 L C 1.574 178.450 176.870 0.011 0.000 1.140 49 L CA 0.321 55.169 54.840 0.013 0.000 0.842 49 L CB 0.140 42.209 42.059 0.017 0.000 0.953 49 L HN 0.216 nan 8.230 nan 0.000 0.452 50 L N -0.546 120.684 121.223 0.011 0.000 2.667 50 L HA 0.163 4.503 4.340 -0.000 0.000 0.232 50 L C 0.214 177.088 176.870 0.007 0.000 1.138 50 L CA -0.169 54.676 54.840 0.009 0.000 0.921 50 L CB -0.035 42.030 42.059 0.010 0.000 1.180 50 L HN 0.292 nan 8.230 nan 0.000 0.487 51 N N 0.258 118.961 118.700 0.006 0.000 2.776 51 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 51 N C -0.523 174.989 175.510 0.003 0.000 1.111 51 N CA 0.834 53.886 53.050 0.004 0.000 0.711 51 N CB -1.825 36.664 38.487 0.004 0.000 1.065 51 N HN 0.270 nan 8.380 nan 0.000 0.556 52 L N 0.139 121.364 121.223 0.003 0.000 2.292 52 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 52 L C 0.633 177.503 176.870 0.000 0.000 1.065 52 L CA -0.691 54.150 54.840 0.001 0.000 0.806 52 L CB 0.967 43.026 42.059 0.001 0.000 1.175 52 L HN -0.067 nan 8.230 nan 0.000 0.431 53 D N 2.684 123.083 120.400 -0.001 0.000 2.352 53 D HA 0.183 4.822 4.640 -0.000 0.000 0.245 53 D C 0.752 177.050 176.300 -0.003 0.000 1.224 53 D CA -0.043 53.956 54.000 -0.002 0.000 0.879 53 D CB 0.908 41.707 40.800 -0.002 0.000 1.057 53 D HN 0.368 nan 8.370 nan 0.000 0.491 54 L N 3.040 124.262 121.223 -0.003 0.000 2.610 54 L HA 0.088 4.428 4.340 -0.000 0.000 0.232 54 L C 2.043 178.910 176.870 -0.004 0.000 1.149 54 L CA 0.280 55.118 54.840 -0.003 0.000 0.872 54 L CB -0.055 42.002 42.059 -0.003 0.000 0.992 54 L HN 0.474 nan 8.230 nan 0.000 0.447 55 A N -1.163 121.654 122.820 -0.004 0.000 2.169 55 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 55 A C 0.751 178.332 177.584 -0.004 0.000 1.153 55 A CA 0.036 52.071 52.037 -0.005 0.000 0.756 55 A CB -0.332 18.665 19.000 -0.004 0.000 0.813 55 A HN 0.334 nan 8.150 nan 0.000 0.471 56 D N 0.681 121.078 120.400 -0.004 0.000 2.390 56 D HA 0.085 4.725 4.640 -0.000 0.000 0.249 56 D C 1.101 177.398 176.300 -0.005 0.000 1.144 56 D CA 0.290 54.287 54.000 -0.005 0.000 0.880 56 D CB 0.683 41.480 40.800 -0.005 0.000 1.182 56 D HN 0.359 nan 8.370 nan 0.000 0.451 57 D N 1.703 122.100 120.400 -0.005 0.000 2.315 57 D HA -0.197 4.443 4.640 -0.000 0.000 0.211 57 D C 1.048 177.345 176.300 -0.005 0.000 0.977 57 D CA 0.804 54.801 54.000 -0.005 0.000 0.894 57 D CB 0.153 40.950 40.800 -0.005 0.000 0.910 57 D HN 0.223 nan 8.370 nan 0.000 0.490 58 S N -1.078 114.618 115.700 -0.007 0.000 2.564 58 S HA 0.210 4.680 4.470 -0.000 0.000 0.231 58 S C 1.894 176.488 174.600 -0.010 0.000 1.067 58 S CA -0.462 57.733 58.200 -0.009 0.000 0.908 58 S CB 0.105 63.297 63.200 -0.012 0.000 0.809 58 S HN 0.159 nan 8.310 nan 0.000 0.491 59 L N 1.337 122.555 121.223 -0.009 0.000 2.478 59 L HA 0.154 4.493 4.340 -0.000 0.000 0.223 59 L C 2.317 179.184 176.870 -0.005 0.000 1.140 59 L CA 0.535 55.370 54.840 -0.009 0.000 0.842 59 L CB -0.282 41.773 42.059 -0.007 0.000 0.953 59 L HN 0.418 nan 8.230 nan 0.000 0.452 60 M N -0.380 119.218 119.600 -0.002 0.000 2.156 60 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 60 M C 1.596 177.902 176.300 0.011 0.000 1.067 60 M CA 1.594 56.895 55.300 0.002 0.000 1.131 60 M CB 0.192 32.792 32.600 -0.000 0.000 1.368 60 M HN 0.097 nan 8.290 nan 0.000 0.416 61 E N -0.376 119.833 120.200 0.014 0.000 2.489 61 E HA 0.019 4.368 4.350 -0.000 0.000 0.193 61 E C 1.650 178.262 176.600 0.019 0.000 1.057 61 E CA 0.521 56.943 56.400 0.036 0.000 0.866 61 E CB -0.103 29.619 29.700 0.036 0.000 0.916 61 E HN 0.512 nan 8.360 nan 0.000 0.500 62 T N 1.275 115.826 114.554 -0.005 0.000 2.746 62 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 62 T C -0.843 173.834 174.700 -0.039 0.000 1.039 62 T CA 1.023 63.104 62.100 -0.033 0.000 1.142 62 T CB -0.949 67.899 68.868 -0.032 0.000 0.866 62 T HN 0.162 nan 8.240 nan 0.000 0.444 63 P HA -0.069 nan 4.420 nan 0.000 0.221 63 P C 1.138 178.452 177.300 0.023 0.000 1.150 63 P CA 0.966 64.065 63.100 -0.002 0.000 0.800 63 P CB -0.018 31.695 31.700 0.020 0.000 0.787 64 H N 0.002 119.042 119.070 -0.049 0.000 2.395 64 H HA 0.060 4.615 4.556 -0.000 0.000 0.299 64 H C 1.915 177.202 175.328 -0.068 0.000 1.070 64 H CA 1.513 57.534 56.048 -0.046 0.000 1.356 64 H CB -0.218 29.524 29.762 -0.034 0.000 1.401 64 H HN -0.090 nan 8.280 nan 0.000 0.524 65 R N -0.378 119.975 120.500 -0.245 0.000 2.075 65 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 65 R C 2.421 178.551 176.300 -0.283 0.000 1.126 65 R CA 1.552 57.472 56.100 -0.301 0.000 0.963 65 R CB -0.108 30.075 30.300 -0.194 0.000 0.858 65 R HN 0.363 nan 8.270 nan 0.000 0.435 66 I N 0.379 120.788 120.570 -0.268 0.000 2.439 66 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 66 I C 2.483 178.311 176.117 -0.482 0.000 1.139 66 I CA 0.850 61.895 61.300 -0.425 0.000 1.438 66 I CB -0.271 37.492 38.000 -0.395 0.000 1.085 66 I HN 0.174 nan 8.210 nan 0.000 0.427 67 A N 0.655 123.335 122.820 -0.234 0.000 1.873 67 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 67 A C 2.403 179.950 177.584 -0.062 0.000 1.186 67 A CA 1.398 53.389 52.037 -0.077 0.000 0.616 67 A CB -0.423 18.605 19.000 0.046 0.000 0.823 67 A HN 0.242 nan 8.150 nan 0.000 0.442 68 K N -0.909 119.402 120.400 -0.150 0.000 2.211 68 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 68 K C 2.049 178.571 176.600 -0.130 0.000 1.050 68 K CA 1.425 57.625 56.287 -0.144 0.000 0.945 68 K CB -0.204 32.121 32.500 -0.291 0.000 0.732 68 K HN 0.595 nan 8.250 nan 0.000 0.451 69 M N -0.355 119.129 119.600 -0.194 0.000 2.077 69 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 69 M C 1.559 177.775 176.300 -0.139 0.000 1.070 69 M CA 1.518 56.695 55.300 -0.205 0.000 1.125 69 M CB -0.103 32.317 32.600 -0.301 0.000 1.339 69 M HN 0.059 nan 8.290 nan 0.000 0.409 70 Y N -0.168 119.987 120.300 -0.242 0.000 2.242 70 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 70 Y C 2.437 178.319 175.900 -0.028 0.000 1.137 70 Y CA 1.017 58.977 58.100 -0.233 0.000 1.181 70 Y CB -1.115 37.343 38.460 -0.004 0.000 0.989 70 Y HN 0.106 nan 8.280 nan 0.000 0.527 71 V N -0.495 119.514 119.914 0.157 0.000 2.426 71 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 71 V C 1.489 177.621 176.094 0.064 0.000 1.036 71 V CA 1.838 64.211 62.300 0.122 0.000 1.044 71 V CB -0.168 31.722 31.823 0.112 0.000 0.688 71 V HN 0.210 nan 8.190 nan 0.000 0.462 72 D N -1.067 119.345 120.400 0.020 0.000 2.388 72 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 72 D C 1.697 177.980 176.300 -0.028 0.000 1.035 72 D CA 0.409 54.409 54.000 -0.000 0.000 0.875 72 D CB 0.938 41.734 40.800 -0.007 0.000 0.984 72 D HN 0.512 nan 8.370 nan 0.000 0.508 73 E N 0.437 120.599 120.200 -0.063 0.000 2.357 73 E HA 0.130 4.480 4.350 -0.000 0.000 0.190 73 E C 2.124 178.652 176.600 -0.120 0.000 1.022 73 E CA -0.138 56.208 56.400 -0.091 0.000 1.068 73 E CB 0.231 29.864 29.700 -0.111 0.000 1.465 73 E HN 0.090 nan 8.360 nan 0.000 0.503 74 I N -0.997 119.444 120.570 -0.215 0.000 2.756 74 I HA -0.026 4.144 4.170 -0.000 0.000 0.262 74 I C 0.663 176.670 176.117 -0.182 0.000 1.225 74 I CA 1.098 62.229 61.300 -0.282 0.000 1.472 74 I CB 0.118 37.855 38.000 -0.439 0.000 1.094 74 I HN -0.036 nan 8.210 nan 0.000 0.454 75 F N 1.614 121.490 119.950 -0.124 0.000 2.735 75 F HA 0.290 4.817 4.527 -0.000 0.000 0.304 75 F C 2.230 177.925 175.800 -0.174 0.000 1.119 75 F CA -0.766 57.128 58.000 -0.177 0.000 1.280 75 F CB -0.631 38.255 39.000 -0.190 0.000 0.994 75 F HN 0.139 nan 8.300 nan 0.000 0.520 76 S N -0.958 114.739 115.700 -0.005 0.000 2.469 76 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 76 S C 2.198 176.683 174.600 -0.192 0.000 0.998 76 S CA 1.124 59.289 58.200 -0.058 0.000 0.957 76 S CB -0.687 62.488 63.200 -0.043 0.000 0.764 76 S HN 0.372 nan 8.310 nan 0.000 0.514 77 G N 0.843 109.402 108.800 -0.402 0.000 2.920 77 G HA2 0.239 4.199 3.960 -0.000 0.000 0.208 77 G HA3 0.239 4.199 3.960 -0.000 0.000 0.208 77 G C 1.117 175.463 174.900 -0.924 0.000 1.159 77 G CA -0.010 44.452 45.100 -1.064 0.000 0.784 77 G HN 0.530 nan 8.290 nan 0.000 0.535 78 L N -0.497 120.493 121.223 -0.389 0.000 2.418 78 L HA 0.171 4.511 4.340 -0.000 0.000 0.218 78 L C 0.123 176.957 176.870 -0.060 0.000 1.125 78 L CA 0.295 55.017 54.840 -0.198 0.000 0.835 78 L CB 0.158 42.147 42.059 -0.117 0.000 0.953 78 L HN 0.018 nan 8.230 nan 0.000 0.454 79 D N -1.698 118.675 120.400 -0.046 0.000 2.373 79 D HA 0.108 4.748 4.640 -0.000 0.000 0.227 79 D C 0.119 176.544 176.300 0.210 0.000 1.091 79 D CA -0.334 53.721 54.000 0.091 0.000 0.840 79 D CB 0.827 41.672 40.800 0.074 0.000 1.060 79 D HN -0.045 nan 8.370 nan 0.000 0.502 80 Y N 1.640 122.051 120.300 0.186 0.000 2.619 80 Y HA 0.035 4.585 4.550 -0.000 0.000 0.308 80 Y C 1.973 177.919 175.900 0.077 0.000 1.192 80 Y CA 0.096 58.301 58.100 0.176 0.000 1.319 80 Y CB 0.110 38.542 38.460 -0.045 0.000 1.030 80 Y HN 0.545 nan 8.280 nan 0.000 0.517 81 A N -0.429 122.505 122.820 0.189 0.000 2.072 81 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 81 A C 1.805 179.458 177.584 0.116 0.000 1.156 81 A CA 0.805 52.912 52.037 0.117 0.000 0.701 81 A CB -0.140 18.910 19.000 0.084 0.000 0.816 81 A HN 0.319 nan 8.150 nan 0.000 0.458 82 N N -0.925 117.877 118.700 0.170 0.000 2.398 82 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 82 N C -0.265 175.305 175.510 0.100 0.000 1.122 82 N CA -0.074 53.074 53.050 0.162 0.000 0.866 82 N CB -0.105 38.501 38.487 0.198 0.000 0.970 82 N HN 0.489 nan 8.380 nan 0.000 0.462 83 F N 4.432 124.211 119.950 -0.285 0.000 2.578 83 F HA 0.110 4.637 4.527 -0.000 0.000 0.376 83 F C -1.521 174.069 175.800 -0.350 0.000 1.085 83 F CA -1.709 55.833 58.000 -0.763 0.000 1.260 83 F CB 0.441 38.984 39.000 -0.762 0.000 1.095 83 F HN -0.009 nan 8.300 nan 0.000 0.573 84 P HA -0.044 nan 4.420 nan 0.000 0.266 84 P C -1.439 175.782 177.300 -0.133 0.000 1.195 84 P CA -0.058 62.838 63.100 -0.341 0.000 0.768 84 P CB 0.406 31.850 31.700 -0.426 0.000 0.838 85 K N 3.536 123.909 120.400 -0.044 0.000 2.167 85 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 85 K C 0.413 177.016 176.600 0.005 0.000 1.103 85 K CA -0.237 56.061 56.287 0.018 0.000 0.963 85 K CB -0.423 32.083 32.500 0.011 0.000 1.243 85 K HN 0.431 nan 8.250 nan 0.000 0.407 86 I N 2.739 123.332 120.570 0.038 0.000 2.588 86 I HA -0.040 4.130 4.170 -0.000 0.000 0.283 86 I C 0.736 176.868 176.117 0.025 0.000 1.119 86 I CA 0.221 61.537 61.300 0.026 0.000 1.419 86 I CB 0.590 38.632 38.000 0.070 0.000 1.394 86 I HN 0.529 nan 8.210 nan 0.000 0.562 87 T N 5.455 120.016 114.554 0.012 0.000 2.786 87 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 87 T C -0.596 174.114 174.700 0.018 0.000 0.992 87 T CA -0.821 61.288 62.100 0.015 0.000 0.954 87 T CB 0.976 69.851 68.868 0.012 0.000 0.934 87 T HN 0.310 nan 8.240 nan 0.000 0.440 88 L N 3.938 125.175 121.223 0.023 0.000 2.313 88 L HA 0.580 4.920 4.340 -0.000 0.000 0.283 88 L C -0.244 176.646 176.870 0.032 0.000 1.013 88 L CA -1.166 53.691 54.840 0.028 0.000 0.816 88 L CB 1.634 43.709 42.059 0.027 0.000 1.236 88 L HN 0.599 nan 8.230 nan 0.000 0.419 89 I N 2.220 122.814 120.570 0.041 0.000 2.353 89 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 89 I C 0.438 176.581 176.117 0.043 0.000 0.992 89 I CA -0.436 60.887 61.300 0.040 0.000 1.268 89 I CB 1.463 39.489 38.000 0.044 0.000 1.387 89 I HN 0.617 nan 8.210 nan 0.000 0.478 90 E N 4.407 124.627 120.200 0.034 0.000 2.366 90 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 90 E C -0.094 176.526 176.600 0.034 0.000 1.015 90 E CA -0.198 56.221 56.400 0.032 0.000 0.906 90 E CB 0.457 30.172 29.700 0.024 0.000 0.979 90 E HN 0.346 nan 8.360 nan 0.000 0.443 91 N N 3.845 122.568 118.700 0.038 0.000 2.895 91 N HA -0.005 4.734 4.740 -0.000 0.000 0.277 91 N C -0.269 175.256 175.510 0.024 0.000 1.185 91 N CA 0.264 53.335 53.050 0.035 0.000 1.106 91 N CB 0.245 38.757 38.487 0.042 0.000 1.422 91 N HN 0.347 nan 8.380 nan 0.000 0.521 92 K N 1.645 122.058 120.400 0.021 0.000 2.387 92 K HA 0.171 4.491 4.320 -0.000 0.000 0.198 92 K C 0.748 177.356 176.600 0.013 0.000 1.022 92 K CA 0.270 56.566 56.287 0.015 0.000 1.128 92 K CB 0.355 32.864 32.500 0.014 0.000 0.853 92 K HN 0.512 nan 8.250 nan 0.000 0.523 93 M N -0.103 119.505 119.600 0.014 0.000 2.465 93 M HA 0.064 4.544 4.480 -0.000 0.000 0.249 93 M C 0.042 176.346 176.300 0.007 0.000 1.130 93 M CA 0.428 55.734 55.300 0.010 0.000 1.067 93 M CB 0.099 32.706 32.600 0.011 0.000 1.394 93 M HN -0.116 nan 8.290 nan 0.000 0.483 94 K N 0.901 121.307 120.400 0.010 0.000 3.012 94 K HA -0.141 4.179 4.320 -0.000 0.000 0.259 94 K C -0.907 175.694 176.600 0.002 0.000 0.989 94 K CA 0.085 56.377 56.287 0.008 0.000 0.728 94 K CB -1.872 30.631 32.500 0.005 0.000 1.260 94 K HN 0.250 nan 8.250 nan 0.000 0.480 95 V N 0.821 120.735 119.914 0.000 0.000 2.488 95 V HA 0.048 4.168 4.120 -0.000 0.000 0.277 95 V C 1.017 177.100 176.094 -0.018 0.000 1.046 95 V CA 0.125 62.419 62.300 -0.010 0.000 0.986 95 V CB 1.191 33.005 31.823 -0.015 0.000 0.989 95 V HN 0.326 nan 8.190 nan 0.000 0.475 96 D N 1.473 121.859 120.400 -0.023 0.000 2.370 96 D HA 0.057 4.697 4.640 -0.000 0.000 0.230 96 D C 0.577 176.850 176.300 -0.045 0.000 1.143 96 D CA -0.289 53.693 54.000 -0.031 0.000 0.834 96 D CB 0.223 41.006 40.800 -0.027 0.000 0.944 96 D HN 0.795 nan 8.370 nan 0.000 0.504 97 E N 0.703 120.872 120.200 -0.050 0.000 2.314 97 E HA 0.211 4.561 4.350 -0.000 0.000 0.262 97 E C -0.522 176.023 176.600 -0.090 0.000 1.093 97 E CA -0.941 55.424 56.400 -0.058 0.000 0.908 97 E CB 1.112 30.783 29.700 -0.047 0.000 1.091 97 E HN 0.259 nan 8.360 nan 0.000 0.425 98 M N 2.718 122.277 119.600 -0.068 0.000 2.268 98 M HA 0.398 4.878 4.480 -0.000 0.000 0.344 98 M C -1.884 174.365 176.300 -0.085 0.000 1.106 98 M CA -0.702 54.560 55.300 -0.064 0.000 1.010 98 M CB 1.664 34.285 32.600 0.035 0.000 1.649 98 M HN 0.295 nan 8.290 nan 0.000 0.443 99 V N 3.666 123.466 119.914 -0.190 0.000 2.495 99 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 99 V C -0.476 175.628 176.094 0.017 0.000 1.031 99 V CA -0.527 61.693 62.300 -0.134 0.000 0.871 99 V CB 1.782 33.443 31.823 -0.269 0.000 0.988 99 V HN 0.960 nan 8.190 nan 0.000 0.432 100 T N 3.796 118.406 114.554 0.092 0.000 2.840 100 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 100 T C -0.539 174.243 174.700 0.136 0.000 0.991 100 T CA -0.448 61.745 62.100 0.155 0.000 0.964 100 T CB 1.663 70.644 68.868 0.189 0.000 0.954 100 T HN 0.335 nan 8.240 nan 0.000 0.438 101 V N 5.671 125.673 119.914 0.148 0.000 2.313 101 V HA 0.511 4.631 4.120 -0.000 0.000 0.278 101 V C 0.493 176.654 176.094 0.112 0.000 1.017 101 V CA -0.948 61.420 62.300 0.113 0.000 0.823 101 V CB 0.566 32.451 31.823 0.103 0.000 1.010 101 V HN 0.785 nan 8.190 nan 0.000 0.443 102 R N 2.622 123.182 120.500 0.099 0.000 2.797 102 R HA 0.445 4.785 4.340 -0.000 0.000 0.251 102 R C -0.381 175.958 176.300 0.065 0.000 1.107 102 R CA -0.505 55.654 56.100 0.098 0.000 1.084 102 R CB 0.565 30.942 30.300 0.129 0.000 1.205 102 R HN 0.575 nan 8.270 nan 0.000 0.515 103 D N 0.220 120.654 120.400 0.057 0.000 2.708 103 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 103 D C -0.394 175.920 176.300 0.024 0.000 1.146 103 D CA 0.892 54.910 54.000 0.031 0.000 0.662 103 D CB -1.031 39.775 40.800 0.010 0.000 1.059 103 D HN 0.487 nan 8.370 nan 0.000 0.428 104 I N 0.884 121.475 120.570 0.035 0.000 2.533 104 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 104 I C 1.150 177.281 176.117 0.023 0.000 1.109 104 I CA 0.231 61.548 61.300 0.030 0.000 1.412 104 I CB 0.722 38.745 38.000 0.039 0.000 1.396 104 I HN -0.194 nan 8.210 nan 0.000 0.543 105 T N 8.156 122.719 114.554 0.015 0.000 2.793 105 T HA 0.213 4.563 4.350 -0.000 0.000 0.289 105 T C -0.247 174.463 174.700 0.015 0.000 0.956 105 T CA 0.064 62.170 62.100 0.011 0.000 1.177 105 T CB 0.027 68.897 68.868 0.003 0.000 0.897 105 T HN 0.327 nan 8.240 nan 0.000 0.533 106 L N 5.051 126.285 121.223 0.018 0.000 2.343 106 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 106 L C -0.068 176.809 176.870 0.011 0.000 0.996 106 L CA -0.501 54.351 54.840 0.020 0.000 0.831 106 L CB 1.441 43.517 42.059 0.028 0.000 1.232 106 L HN 0.689 nan 8.230 nan 0.000 0.413 107 T N 0.799 115.355 114.554 0.004 0.000 2.791 107 T HA 0.646 4.996 4.350 -0.000 0.000 0.288 107 T C -0.363 174.331 174.700 -0.009 0.000 0.999 107 T CA -0.541 61.556 62.100 -0.006 0.000 0.952 107 T CB 1.600 70.457 68.868 -0.018 0.000 0.938 107 T HN 0.514 nan 8.240 nan 0.000 0.444 108 S N 1.919 117.615 115.700 -0.008 0.000 2.851 108 S HA 0.884 5.353 4.470 -0.000 0.000 0.317 108 S C -1.101 173.504 174.600 0.008 0.000 1.144 108 S CA -0.613 57.587 58.200 -0.000 0.000 0.862 108 S CB 1.738 64.938 63.200 -0.000 0.000 1.259 108 S HN 0.891 nan 8.310 nan 0.000 0.564 109 T N 1.403 115.980 114.554 0.038 0.000 2.971 109 T HA 0.379 4.729 4.350 -0.000 0.000 0.304 109 T C -0.380 174.381 174.700 0.102 0.000 1.038 109 T CA -0.605 61.538 62.100 0.071 0.000 1.007 109 T CB 0.281 69.208 68.868 0.099 0.000 1.055 109 T HN 0.967 nan 8.240 nan 0.000 0.451 110 C N 2.513 121.910 119.300 0.162 0.000 2.632 110 C HA 0.390 4.850 4.460 -0.000 0.000 0.415 110 C C 1.837 177.008 174.990 0.301 0.000 1.332 110 C CA -0.517 58.651 59.018 0.249 0.000 1.874 110 C CB -0.654 27.321 27.740 0.393 0.000 2.596 110 C HN 1.104 nan 8.230 nan 0.000 0.590 111 E N 1.629 121.984 120.200 0.259 0.000 2.418 111 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 111 E C 1.789 178.574 176.600 0.309 0.000 1.026 111 E CA 1.300 57.877 56.400 0.293 0.000 0.862 111 E CB -0.383 29.411 29.700 0.157 0.000 0.799 111 E HN 0.975 nan 8.360 nan 0.000 0.518 112 H N 0.135 119.310 119.070 0.174 0.000 2.482 112 H HA 0.190 4.746 4.556 -0.000 0.000 0.286 112 H C 0.672 176.059 175.328 0.097 0.000 1.017 112 H CA 1.361 57.473 56.048 0.107 0.000 1.322 112 H CB 0.528 30.342 29.762 0.087 0.000 1.426 112 H HN 0.155 nan 8.280 nan 0.000 0.546 113 S N -0.603 114.975 115.700 -0.203 0.000 2.820 113 S HA 0.167 4.637 4.470 -0.000 0.000 0.265 113 S C -0.611 174.076 174.600 0.145 0.000 1.043 113 S CA -0.284 57.781 58.200 -0.224 0.000 1.245 113 S CB 0.394 63.329 63.200 -0.442 0.000 1.187 113 S HN 0.294 nan 8.310 nan 0.000 0.673 114 F N 1.119 121.088 119.950 0.032 0.000 3.093 114 F HA -0.175 4.352 4.527 -0.000 0.000 0.287 114 F C -0.008 175.868 175.800 0.125 0.000 0.882 114 F CA -0.003 58.071 58.000 0.123 0.000 1.063 114 F CB -2.187 36.902 39.000 0.148 0.000 1.097 114 F HN 0.038 nan 8.300 nan 0.000 0.604 115 V N -0.701 119.370 119.914 0.261 0.000 2.769 115 V HA 0.444 4.563 4.120 -0.000 0.000 0.312 115 V C 0.920 177.111 176.094 0.161 0.000 1.058 115 V CA -0.975 61.438 62.300 0.188 0.000 0.952 115 V CB 1.998 33.938 31.823 0.194 0.000 1.019 115 V HN 0.171 nan 8.190 nan 0.000 0.445 116 T N 4.343 118.969 114.554 0.119 0.000 2.933 116 T HA 0.262 4.612 4.350 -0.000 0.000 0.306 116 T C -0.169 174.636 174.700 0.175 0.000 1.045 116 T CA 0.784 62.944 62.100 0.099 0.000 1.143 116 T CB -0.167 68.696 68.868 -0.009 0.000 1.003 116 T HN 0.379 nan 8.240 nan 0.000 0.540 117 I N 2.829 123.439 120.570 0.065 0.000 2.439 117 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 117 I C -0.436 175.694 176.117 0.022 0.000 1.021 117 I CA -0.799 60.471 61.300 -0.051 0.000 1.091 117 I CB 1.792 39.656 38.000 -0.226 0.000 1.242 117 I HN 0.520 nan 8.210 nan 0.000 0.439 118 D N 5.195 125.648 120.400 0.088 0.000 2.274 118 D HA 0.668 5.307 4.640 -0.000 0.000 0.239 118 D C -0.169 176.153 176.300 0.037 0.000 1.104 118 D CA 0.064 54.121 54.000 0.096 0.000 0.840 118 D CB 1.534 42.458 40.800 0.207 0.000 1.100 118 D HN 0.668 nan 8.370 nan 0.000 0.477 119 G N 1.995 110.811 108.800 0.026 0.000 2.708 119 G HA2 0.614 4.574 3.960 -0.000 0.000 0.289 119 G HA3 0.614 4.574 3.960 -0.000 0.000 0.289 119 G C -1.344 173.572 174.900 0.027 0.000 1.416 119 G CA -0.807 44.306 45.100 0.022 0.000 0.829 119 G HN 0.326 nan 8.290 nan 0.000 0.480 120 K N -0.584 119.834 120.400 0.030 0.000 2.482 120 K HA 0.737 5.057 4.320 -0.000 0.000 0.251 120 K C -0.498 176.125 176.600 0.039 0.000 0.936 120 K CA -0.247 56.058 56.287 0.031 0.000 0.791 120 K CB 2.213 34.730 32.500 0.028 0.000 1.213 120 K HN 0.838 nan 8.250 nan 0.000 0.428 121 A N 1.721 124.568 122.820 0.045 0.000 2.340 121 A HA 0.771 5.091 4.320 -0.000 0.000 0.331 121 A C -0.894 176.736 177.584 0.076 0.000 1.140 121 A CA -0.552 51.520 52.037 0.059 0.000 0.801 121 A CB 1.155 20.188 19.000 0.054 0.000 1.234 121 A HN 0.560 nan 8.150 nan 0.000 0.469 122 T N 1.457 116.078 114.554 0.112 0.000 2.840 122 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 122 T C -0.930 173.904 174.700 0.224 0.000 0.991 122 T CA -0.305 61.898 62.100 0.171 0.000 0.964 122 T CB 1.163 70.122 68.868 0.151 0.000 0.954 122 T HN 0.477 nan 8.240 nan 0.000 0.438 123 V N 2.521 122.534 119.914 0.165 0.000 2.588 123 V HA 0.891 5.011 4.120 -0.000 0.000 0.304 123 V C -0.382 175.765 176.094 0.089 0.000 1.042 123 V CA -0.691 61.646 62.300 0.061 0.000 0.877 123 V CB 1.683 33.523 31.823 0.029 0.000 0.996 123 V HN 1.095 nan 8.190 nan 0.000 0.425 124 A N 4.926 127.680 122.820 -0.111 0.000 2.449 124 A HA 0.993 5.313 4.320 -0.000 0.000 0.302 124 A C -1.467 176.060 177.584 -0.095 0.000 1.048 124 A CA -0.534 51.465 52.037 -0.062 0.000 0.708 124 A CB 1.772 20.719 19.000 -0.089 0.000 1.274 124 A HN 1.394 nan 8.150 nan 0.000 0.410 125 Y N -0.616 119.692 120.300 0.013 0.000 2.609 125 Y HA 0.780 5.330 4.550 -0.000 0.000 0.336 125 Y C -1.601 174.436 175.900 0.228 0.000 1.129 125 Y CA -1.741 56.443 58.100 0.139 0.000 1.040 125 Y CB 0.972 39.457 38.460 0.042 0.000 1.310 125 Y HN 0.486 nan 8.280 nan 0.000 0.460 126 I N 4.061 124.738 120.570 0.178 0.000 2.359 126 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 126 I C -2.500 173.642 176.117 0.042 0.000 1.018 126 I CA -2.178 59.112 61.300 -0.017 0.000 1.173 126 I CB 1.682 39.676 38.000 -0.011 0.000 1.326 126 I HN 0.401 nan 8.210 nan 0.000 0.462 127 P HA 0.040 nan 4.420 nan 0.000 0.264 127 P C -0.013 177.338 177.300 0.084 0.000 1.193 127 P CA 0.161 63.328 63.100 0.112 0.000 0.763 127 P CB 1.145 32.867 31.700 0.037 0.000 0.810 128 K N 2.208 122.674 120.400 0.110 0.000 2.312 128 K HA 0.065 4.385 4.320 -0.000 0.000 0.230 128 K C 0.589 177.222 176.600 0.056 0.000 1.048 128 K CA 0.338 56.665 56.287 0.067 0.000 0.938 128 K CB 0.170 32.709 32.500 0.065 0.000 1.139 128 K HN 0.313 nan 8.250 nan 0.000 0.461 129 D N 0.302 120.737 120.400 0.059 0.000 2.407 129 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 129 D C -0.228 176.105 176.300 0.055 0.000 1.083 129 D CA 0.242 54.270 54.000 0.047 0.000 0.844 129 D CB 1.109 41.931 40.800 0.036 0.000 0.967 129 D HN 0.183 nan 8.370 nan 0.000 0.506 130 S N -0.312 115.435 115.700 0.078 0.000 2.546 130 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 130 S C -0.778 173.909 174.600 0.146 0.000 1.121 130 S CA -0.780 57.471 58.200 0.086 0.000 0.887 130 S CB 2.647 65.884 63.200 0.061 0.000 1.094 130 S HN -0.177 nan 8.310 nan 0.000 0.474 131 V N 3.205 123.201 119.914 0.138 0.000 2.378 131 V HA 0.459 4.579 4.120 -0.000 0.000 0.288 131 V C 0.060 176.237 176.094 0.138 0.000 1.016 131 V CA -0.739 61.687 62.300 0.210 0.000 0.840 131 V CB 1.247 33.161 31.823 0.152 0.000 0.994 131 V HN 0.976 nan 8.190 nan 0.000 0.431 132 I N 3.444 124.078 120.570 0.107 0.000 2.720 132 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 132 I C 1.139 177.285 176.117 0.048 0.000 1.090 132 I CA 0.103 61.405 61.300 0.003 0.000 1.384 132 I CB 1.056 38.963 38.000 -0.155 0.000 1.420 132 I HN 0.742 nan 8.210 nan 0.000 0.575 133 G N 6.452 115.264 108.800 0.021 0.000 2.365 133 G HA2 0.176 4.135 3.960 -0.000 0.000 0.249 133 G HA3 0.176 4.135 3.960 -0.000 0.000 0.249 133 G C 0.806 175.720 174.900 0.025 0.000 1.288 133 G CA -0.433 44.683 45.100 0.027 0.000 0.887 133 G HN 0.816 nan 8.290 nan 0.000 0.524 134 L N 2.445 123.696 121.223 0.045 0.000 2.010 134 L HA -0.273 4.067 4.340 -0.000 0.000 0.219 134 L C 3.256 180.140 176.870 0.023 0.000 1.077 134 L CA 2.195 57.065 54.840 0.049 0.000 0.773 134 L CB -0.577 41.513 42.059 0.053 0.000 0.892 134 L HN 0.724 nan 8.230 nan 0.000 0.436 135 S N -0.708 114.997 115.700 0.009 0.000 2.419 135 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 135 S C 1.876 176.461 174.600 -0.025 0.000 1.016 135 S CA 0.745 58.942 58.200 -0.005 0.000 0.974 135 S CB -0.255 62.940 63.200 -0.009 0.000 0.786 135 S HN 0.305 nan 8.310 nan 0.000 0.492 136 K N 1.371 121.750 120.400 -0.035 0.000 2.283 136 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 136 K C 1.926 178.483 176.600 -0.072 0.000 1.048 136 K CA 0.783 57.028 56.287 -0.070 0.000 0.948 136 K CB -0.690 31.767 32.500 -0.070 0.000 0.742 136 K HN 0.521 nan 8.250 nan 0.000 0.458 137 I N 1.556 122.100 120.570 -0.042 0.000 2.233 137 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 137 I C 1.932 178.045 176.117 -0.007 0.000 1.093 137 I CA 0.995 62.277 61.300 -0.031 0.000 1.380 137 I CB -0.309 37.686 38.000 -0.008 0.000 1.067 137 I HN 0.238 nan 8.210 nan 0.000 0.413 138 N N 0.964 119.663 118.700 -0.002 0.000 2.120 138 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 138 N C 1.919 177.428 175.510 -0.001 0.000 1.024 138 N CA 1.149 54.203 53.050 0.007 0.000 0.852 138 N CB -0.182 38.307 38.487 0.004 0.000 1.003 138 N HN 0.417 nan 8.380 nan 0.000 0.424 139 R N 0.815 121.296 120.500 -0.032 0.000 2.092 139 R HA 0.040 4.379 4.340 -0.000 0.000 0.231 139 R C 2.289 178.552 176.300 -0.062 0.000 1.119 139 R CA 0.712 56.777 56.100 -0.059 0.000 0.970 139 R CB -0.337 29.897 30.300 -0.111 0.000 0.864 139 R HN 0.231 nan 8.270 nan 0.000 0.440 140 I N 0.523 121.052 120.570 -0.068 0.000 2.226 140 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 140 I C 2.296 178.576 176.117 0.272 0.000 1.100 140 I CA 1.101 62.417 61.300 0.026 0.000 1.374 140 I CB -0.165 37.864 38.000 0.048 0.000 1.057 140 I HN -0.051 nan 8.210 nan 0.000 0.413 141 V N 0.198 120.207 119.914 0.158 0.000 2.287 141 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 141 V C 2.467 178.657 176.094 0.159 0.000 1.053 141 V CA 1.728 64.123 62.300 0.160 0.000 1.027 141 V CB -0.659 31.211 31.823 0.079 0.000 0.646 141 V HN 0.455 nan 8.190 nan 0.000 0.447 142 Q N -1.229 118.626 119.800 0.092 0.000 2.167 142 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 142 Q C 2.092 178.106 176.000 0.024 0.000 0.970 142 Q CA 1.630 57.462 55.803 0.048 0.000 0.855 142 Q CB -0.429 28.319 28.738 0.016 0.000 0.911 142 Q HN 0.693 nan 8.270 nan 0.000 0.438 143 F N 0.521 120.391 119.950 -0.134 0.000 2.069 143 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 143 F C 1.727 177.342 175.800 -0.310 0.000 1.113 143 F CA 1.435 59.255 58.000 -0.301 0.000 1.214 143 F CB -0.438 38.236 39.000 -0.543 0.000 0.978 143 F HN -0.045 nan 8.300 nan 0.000 0.474 144 F N 0.222 120.128 119.950 -0.074 0.000 2.407 144 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 144 F C 2.428 178.155 175.800 -0.122 0.000 1.097 144 F CA 0.840 58.765 58.000 -0.125 0.000 1.422 144 F CB -1.115 37.920 39.000 0.060 0.000 1.067 144 F HN 0.093 nan 8.300 nan 0.000 0.539 145 A N -0.987 121.875 122.820 0.070 0.000 1.970 145 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 145 A C 1.434 179.004 177.584 -0.024 0.000 1.170 145 A CA 0.594 52.651 52.037 0.033 0.000 0.645 145 A CB -0.339 18.685 19.000 0.039 0.000 0.816 145 A HN 0.101 nan 8.150 nan 0.000 0.447 146 Q N 1.182 120.926 119.800 -0.094 0.000 3.223 146 Q HA 0.293 4.633 4.340 -0.000 0.000 0.299 146 Q C -0.437 175.519 176.000 -0.074 0.000 1.385 146 Q CA 0.549 56.301 55.803 -0.085 0.000 0.942 146 Q CB -0.588 28.072 28.738 -0.130 0.000 1.748 146 Q HN 0.558 nan 8.270 nan 0.000 0.523 147 R N 0.025 120.519 120.500 -0.010 0.000 2.716 147 R HA 0.416 4.756 4.340 -0.000 0.000 0.271 147 R C -2.860 173.364 176.300 -0.127 0.000 1.028 147 R CA -2.083 53.957 56.100 -0.100 0.000 0.883 147 R CB 1.553 31.758 30.300 -0.159 0.000 1.250 147 R HN -0.037 nan 8.270 nan 0.000 0.465 148 P HA 0.102 nan 4.420 nan 0.000 0.274 148 P C -0.939 176.307 177.300 -0.090 0.000 1.291 148 P CA 0.015 62.917 63.100 -0.330 0.000 0.815 148 P CB 0.768 32.161 31.700 -0.511 0.000 0.897 149 Q N 1.526 121.331 119.800 0.008 0.000 2.306 149 Q HA 0.580 4.920 4.340 -0.000 0.000 0.269 149 Q C -0.718 175.341 176.000 0.099 0.000 1.053 149 Q CA -0.960 54.873 55.803 0.049 0.000 0.879 149 Q CB 2.525 31.293 28.738 0.050 0.000 1.344 149 Q HN 0.087 nan 8.270 nan 0.000 0.464 150 V N 1.714 121.682 119.914 0.091 0.000 2.487 150 V HA 0.125 4.245 4.120 -0.000 0.000 0.298 150 V C 1.135 177.289 176.094 0.099 0.000 1.028 150 V CA -0.301 62.061 62.300 0.103 0.000 0.860 150 V CB 1.694 33.557 31.823 0.066 0.000 0.991 150 V HN 0.789 nan 8.190 nan 0.000 0.427 151 Q N 2.142 122.027 119.800 0.141 0.000 2.135 151 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 151 Q C 1.488 177.530 176.000 0.070 0.000 0.981 151 Q CA 2.233 58.111 55.803 0.126 0.000 0.856 151 Q CB 0.338 29.201 28.738 0.209 0.000 0.902 151 Q HN 0.871 nan 8.270 nan 0.000 0.425 152 E N -0.243 119.987 120.200 0.049 0.000 2.106 152 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 152 E C 1.817 178.427 176.600 0.017 0.000 0.984 152 E CA 0.807 57.222 56.400 0.026 0.000 0.806 152 E CB -0.116 29.593 29.700 0.014 0.000 0.750 152 E HN 0.180 nan 8.360 nan 0.000 0.458 153 R N 0.406 120.920 120.500 0.024 0.000 2.062 153 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 153 R C 2.190 178.493 176.300 0.006 0.000 1.128 153 R CA 0.892 57.003 56.100 0.018 0.000 0.960 153 R CB -0.349 29.971 30.300 0.034 0.000 0.855 153 R HN 0.220 nan 8.270 nan 0.000 0.432 154 L N 1.167 122.404 121.223 0.025 0.000 2.042 154 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 154 L C 1.903 178.753 176.870 -0.032 0.000 1.076 154 L CA 2.149 57.001 54.840 0.021 0.000 0.749 154 L CB -0.954 41.138 42.059 0.055 0.000 0.893 154 L HN 0.154 nan 8.230 nan 0.000 0.432 155 T N -0.759 113.786 114.554 -0.015 0.000 2.708 155 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 155 T C 1.842 176.500 174.700 -0.071 0.000 1.037 155 T CA 1.451 63.534 62.100 -0.029 0.000 1.146 155 T CB -0.199 68.670 68.868 0.001 0.000 0.865 155 T HN 0.404 nan 8.240 nan 0.000 0.435 156 Q N 0.905 120.667 119.800 -0.063 0.000 2.119 156 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 156 Q C 2.489 178.410 176.000 -0.132 0.000 0.972 156 Q CA 1.236 56.993 55.803 -0.076 0.000 0.847 156 Q CB -0.250 28.461 28.738 -0.044 0.000 0.903 156 Q HN 0.660 nan 8.270 nan 0.000 0.433 157 Q N 0.047 119.735 119.800 -0.186 0.000 2.084 157 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 157 Q C 2.159 177.794 176.000 -0.609 0.000 0.978 157 Q CA 1.033 56.615 55.803 -0.369 0.000 0.844 157 Q CB -0.089 28.395 28.738 -0.424 0.000 0.898 157 Q HN 0.385 nan 8.270 nan 0.000 0.426 158 I N 0.234 120.505 120.570 -0.497 0.000 2.315 158 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 158 I C 2.230 178.222 176.117 -0.209 0.000 1.117 158 I CA 0.462 61.544 61.300 -0.364 0.000 1.404 158 I CB -0.150 37.751 38.000 -0.166 0.000 1.071 158 I HN 0.200 nan 8.210 nan 0.000 0.419 159 L N 0.928 122.049 121.223 -0.171 0.000 1.961 159 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 159 L C 2.376 179.186 176.870 -0.099 0.000 1.072 159 L CA 1.927 56.691 54.840 -0.126 0.000 0.749 159 L CB -0.420 41.575 42.059 -0.106 0.000 0.889 159 L HN 0.044 nan 8.230 nan 0.000 0.432 160 I N 0.265 120.777 120.570 -0.097 0.000 2.264 160 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 160 I C 2.698 178.796 176.117 -0.032 0.000 1.111 160 I CA 1.487 62.753 61.300 -0.057 0.000 1.382 160 I CB -2.061 35.909 38.000 -0.050 0.000 1.060 160 I HN 0.414 nan 8.210 nan 0.000 0.418 161 A N 0.993 123.781 122.820 -0.054 0.000 1.877 161 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 161 A C 2.395 180.010 177.584 0.052 0.000 1.186 161 A CA 1.353 53.424 52.037 0.058 0.000 0.620 161 A CB -0.880 18.164 19.000 0.074 0.000 0.822 161 A HN 0.400 nan 8.150 nan 0.000 0.443 162 L N -0.865 120.345 121.223 -0.021 0.000 2.217 162 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 162 L C 2.810 179.645 176.870 -0.058 0.000 1.107 162 L CA 1.054 55.857 54.840 -0.062 0.000 0.783 162 L CB -0.383 41.603 42.059 -0.121 0.000 0.919 162 L HN 0.484 nan 8.230 nan 0.000 0.442 163 Q N -0.849 118.931 119.800 -0.034 0.000 2.123 163 Q HA -0.142 4.198 4.340 -0.000 0.000 0.199 163 Q C 2.154 178.156 176.000 0.003 0.000 0.966 163 Q CA 1.847 57.643 55.803 -0.011 0.000 0.845 163 Q CB -0.064 28.669 28.738 -0.009 0.000 0.907 163 Q HN 0.471 nan 8.270 nan 0.000 0.439 164 T N 1.346 115.906 114.554 0.009 0.000 2.737 164 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 164 T C 1.868 176.581 174.700 0.022 0.000 1.038 164 T CA 0.874 62.985 62.100 0.018 0.000 1.144 164 T CB -0.143 68.742 68.868 0.029 0.000 0.866 164 T HN 0.145 nan 8.240 nan 0.000 0.434 165 L N 0.194 121.435 121.223 0.029 0.000 2.156 165 L HA 0.104 4.443 4.340 -0.000 0.000 0.208 165 L C 2.149 179.021 176.870 0.004 0.000 1.095 165 L CA 0.900 55.757 54.840 0.028 0.000 0.770 165 L CB -0.426 41.662 42.059 0.049 0.000 0.914 165 L HN 0.199 nan 8.230 nan 0.000 0.439 166 L N -0.739 120.475 121.223 -0.015 0.000 2.477 166 L HA 0.216 4.556 4.340 -0.000 0.000 0.220 166 L C 1.446 178.336 176.870 0.032 0.000 1.106 166 L CA 0.479 55.316 54.840 -0.005 0.000 0.851 166 L CB -0.237 41.793 42.059 -0.048 0.000 0.994 166 L HN 0.401 nan 8.230 nan 0.000 0.462 167 G N 0.943 109.758 108.800 0.025 0.000 2.198 167 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 167 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 167 G C 0.094 175.018 174.900 0.039 0.000 1.025 167 G CA 0.525 45.643 45.100 0.029 0.000 0.769 167 G HN 0.330 nan 8.290 nan 0.000 0.507 168 T N -1.080 113.503 114.554 0.049 0.000 2.909 168 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 168 T C 0.669 175.407 174.700 0.063 0.000 1.073 168 T CA -0.724 61.415 62.100 0.065 0.000 0.999 168 T CB 1.680 70.611 68.868 0.105 0.000 1.098 168 T HN -0.024 nan 8.240 nan 0.000 0.477 169 N N 1.167 119.903 118.700 0.061 0.000 2.424 169 N HA -0.017 4.723 4.740 -0.000 0.000 0.178 169 N C 0.073 175.648 175.510 0.108 0.000 1.060 169 N CA 0.224 53.309 53.050 0.060 0.000 0.901 169 N CB 0.048 38.561 38.487 0.043 0.000 0.979 169 N HN 0.441 nan 8.380 nan 0.000 0.451 170 N N 1.414 120.203 118.700 0.149 0.000 3.127 170 N HA 0.042 4.781 4.740 -0.000 0.000 0.317 170 N C -0.734 175.026 175.510 0.416 0.000 1.242 170 N CA 0.265 53.482 53.050 0.277 0.000 1.203 170 N CB 0.168 38.755 38.487 0.167 0.000 1.462 170 N HN -0.072 nan 8.380 nan 0.000 0.546 171 V N -0.089 119.960 119.914 0.224 0.000 2.709 171 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 171 V C -0.400 175.426 176.094 -0.446 0.000 1.062 171 V CA -1.159 61.099 62.300 -0.070 0.000 0.901 171 V CB 2.034 33.824 31.823 -0.054 0.000 1.003 171 V HN 0.347 nan 8.190 nan 0.000 0.425 172 A N 3.773 126.020 122.820 -0.954 0.000 2.356 172 A HA 0.919 5.239 4.320 -0.000 0.000 0.310 172 A C -1.267 175.793 177.584 -0.874 0.000 1.075 172 A CA -0.557 50.748 52.037 -1.220 0.000 0.746 172 A CB 1.839 19.390 19.000 -2.416 0.000 1.221 172 A HN 0.715 nan 8.150 nan 0.000 0.443 173 V N 1.363 120.992 119.914 -0.475 0.000 2.588 173 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 173 V C -0.042 176.085 176.094 0.056 0.000 1.042 173 V CA -0.406 61.801 62.300 -0.155 0.000 0.877 173 V CB 1.915 33.672 31.823 -0.111 0.000 0.996 173 V HN 0.929 nan 8.190 nan 0.000 0.425 174 S N 4.831 120.663 115.700 0.219 0.000 2.571 174 S HA 0.796 5.266 4.470 -0.000 0.000 0.284 174 S C -1.161 173.509 174.600 0.117 0.000 1.128 174 S CA -0.430 57.895 58.200 0.210 0.000 0.970 174 S CB 1.095 64.460 63.200 0.274 0.000 1.039 174 S HN 0.560 nan 8.310 nan 0.000 0.485 175 I N 3.382 123.998 120.570 0.077 0.000 2.447 175 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 175 I C -1.115 175.032 176.117 0.051 0.000 1.023 175 I CA -0.623 60.712 61.300 0.059 0.000 1.083 175 I CB 1.992 40.025 38.000 0.055 0.000 1.245 175 I HN 0.536 nan 8.210 nan 0.000 0.434 176 D N 5.909 126.334 120.400 0.040 0.000 2.303 176 D HA 0.752 5.392 4.640 -0.000 0.000 0.236 176 D C -0.946 175.379 176.300 0.041 0.000 1.068 176 D CA -0.115 53.905 54.000 0.034 0.000 0.830 176 D CB 1.531 42.341 40.800 0.017 0.000 1.109 176 D HN 0.648 nan 8.370 nan 0.000 0.496 177 A N 2.688 125.542 122.820 0.056 0.000 2.572 177 A HA 0.628 4.948 4.320 -0.000 0.000 0.295 177 A C -1.506 176.122 177.584 0.073 0.000 1.072 177 A CA -0.717 51.350 52.037 0.050 0.000 0.691 177 A CB 1.720 20.738 19.000 0.030 0.000 1.291 177 A HN 0.362 nan 8.150 nan 0.000 0.404 178 V N 3.073 122.992 119.914 0.008 0.000 2.384 178 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 178 V C -0.441 175.593 176.094 -0.100 0.000 1.020 178 V CA -0.429 61.840 62.300 -0.052 0.000 0.850 178 V CB 1.139 32.863 31.823 -0.166 0.000 0.987 178 V HN 0.863 nan 8.190 nan 0.000 0.436 179 H N 4.901 123.893 119.070 -0.131 0.000 2.594 179 H HA 0.202 4.758 4.556 -0.000 0.000 0.304 179 H C -0.141 175.113 175.328 -0.122 0.000 1.068 179 H CA -0.122 55.901 56.048 -0.042 0.000 1.308 179 H CB 1.308 31.074 29.762 0.008 0.000 1.409 179 H HN 0.665 nan 8.280 nan 0.000 0.460 180 Y N 1.141 121.518 120.300 0.129 0.000 2.574 180 Y HA -0.175 4.375 4.550 -0.000 0.000 0.294 180 Y C 2.545 178.520 175.900 0.125 0.000 1.142 180 Y CA 0.629 58.791 58.100 0.104 0.000 1.314 180 Y CB 0.008 38.508 38.460 0.066 0.000 0.991 180 Y HN 0.669 nan 8.280 nan 0.000 0.555 181 C N -3.627 115.836 119.300 0.271 0.000 2.539 181 C HA 0.132 4.592 4.460 -0.000 0.000 0.268 181 C C 2.030 177.129 174.990 0.181 0.000 1.395 181 C CA -0.099 59.073 59.018 0.256 0.000 1.757 181 C CB -1.264 26.716 27.740 0.400 0.000 1.851 181 C HN 0.248 nan 8.230 nan 0.000 0.545 182 V N 0.880 120.868 119.914 0.124 0.000 2.581 182 V HA 0.009 4.129 4.120 -0.000 0.000 0.240 182 V C 2.802 178.904 176.094 0.014 0.000 1.054 182 V CA 1.679 64.006 62.300 0.045 0.000 1.076 182 V CB -0.547 31.277 31.823 0.001 0.000 0.748 182 V HN 0.503 nan 8.190 nan 0.000 0.474 183 K N 0.863 121.243 120.400 -0.034 0.000 2.021 183 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 183 K C 1.758 178.383 176.600 0.042 0.000 1.047 183 K CA 1.452 57.699 56.287 -0.066 0.000 0.943 183 K CB -0.164 32.162 32.500 -0.289 0.000 0.725 183 K HN 0.394 nan 8.250 nan 0.000 0.439 184 A N 0.899 123.803 122.820 0.140 0.000 2.345 184 A HA 0.173 4.493 4.320 -0.000 0.000 0.225 184 A C 0.389 178.049 177.584 0.127 0.000 1.243 184 A CA -0.261 51.885 52.037 0.181 0.000 0.875 184 A CB 0.078 19.262 19.000 0.306 0.000 0.929 184 A HN 0.234 nan 8.150 nan 0.000 0.502 185 R N -2.956 117.607 120.500 0.106 0.000 2.712 185 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 185 R C 0.700 177.045 176.300 0.074 0.000 1.032 185 R CA 0.242 56.395 56.100 0.087 0.000 0.874 185 R CB 0.404 30.765 30.300 0.101 0.000 1.256 185 R HN 0.889 nan 8.270 nan 0.000 0.468 186 G N 2.368 111.206 108.800 0.062 0.000 2.675 186 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.312 186 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.312 186 G C 0.583 175.505 174.900 0.037 0.000 1.186 186 G CA 0.629 45.761 45.100 0.053 0.000 0.965 186 G HN 0.560 nan 8.290 nan 0.000 0.548 187 I N 2.597 123.185 120.570 0.030 0.000 2.676 187 I HA 0.193 4.363 4.170 -0.000 0.000 0.259 187 I C 1.572 177.699 176.117 0.016 0.000 1.194 187 I CA 1.454 62.764 61.300 0.017 0.000 1.473 187 I CB -0.460 37.543 38.000 0.004 0.000 1.096 187 I HN 0.521 nan 8.210 nan 0.000 0.443 188 R N 1.631 122.145 120.500 0.024 0.000 3.205 188 R HA -0.203 4.137 4.340 -0.000 0.000 0.249 188 R C -0.394 175.912 176.300 0.010 0.000 0.937 188 R CA 0.693 56.808 56.100 0.024 0.000 0.641 188 R CB -2.166 28.151 30.300 0.030 0.000 1.114 188 R HN 0.424 nan 8.270 nan 0.000 0.451 189 D N 0.063 120.462 120.400 -0.002 0.000 2.411 189 D HA 0.290 4.930 4.640 -0.000 0.000 0.225 189 D C 1.053 177.338 176.300 -0.024 0.000 1.156 189 D CA 0.485 54.477 54.000 -0.013 0.000 0.874 189 D CB 0.993 41.781 40.800 -0.021 0.000 1.034 189 D HN 0.402 nan 8.370 nan 0.000 0.502 190 A N 2.793 125.606 122.820 -0.012 0.000 2.067 190 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 190 A C 1.896 179.467 177.584 -0.023 0.000 1.158 190 A CA 1.804 53.833 52.037 -0.012 0.000 0.661 190 A CB -0.168 18.836 19.000 0.006 0.000 0.801 190 A HN 0.606 nan 8.150 nan 0.000 0.452 191 T N -3.172 111.368 114.554 -0.023 0.000 3.015 191 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 191 T C 1.154 175.837 174.700 -0.029 0.000 1.057 191 T CA 0.642 62.728 62.100 -0.023 0.000 1.066 191 T CB -0.569 68.289 68.868 -0.016 0.000 0.959 191 T HN 0.483 nan 8.240 nan 0.000 0.488 192 S N 1.300 116.980 115.700 -0.034 0.000 2.579 192 S HA 0.628 5.098 4.470 -0.000 0.000 0.275 192 S C -0.117 174.462 174.600 -0.035 0.000 1.345 192 S CA -0.154 58.026 58.200 -0.033 0.000 1.031 192 S CB 0.548 63.727 63.200 -0.035 0.000 0.892 192 S HN 0.995 nan 8.310 nan 0.000 0.529 193 A N 2.308 125.115 122.820 -0.022 0.000 2.606 193 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 193 A C -0.586 176.999 177.584 0.002 0.000 1.082 193 A CA -0.840 51.195 52.037 -0.003 0.000 0.685 193 A CB 1.555 20.554 19.000 -0.001 0.000 1.284 193 A HN 0.805 nan 8.150 nan 0.000 0.408 194 T N 1.715 116.288 114.554 0.032 0.000 2.824 194 T HA 0.643 4.992 4.350 -0.000 0.000 0.282 194 T C -0.577 174.146 174.700 0.038 0.000 0.993 194 T CA -0.166 61.947 62.100 0.022 0.000 0.967 194 T CB 1.430 70.302 68.868 0.006 0.000 0.960 194 T HN 0.610 nan 8.240 nan 0.000 0.441 195 T N 3.140 117.705 114.554 0.018 0.000 2.779 195 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 195 T C 0.006 174.722 174.700 0.027 0.000 0.987 195 T CA -0.812 61.301 62.100 0.022 0.000 0.966 195 T CB 0.992 69.861 68.868 0.002 0.000 0.933 195 T HN 0.708 nan 8.240 nan 0.000 0.442 196 T N -0.196 114.383 114.554 0.041 0.000 2.815 196 T HA 0.629 4.979 4.350 -0.000 0.000 0.289 196 T C -0.186 174.547 174.700 0.056 0.000 1.000 196 T CA -0.866 61.259 62.100 0.041 0.000 0.958 196 T CB 1.369 70.263 68.868 0.042 0.000 0.944 196 T HN 0.527 nan 8.240 nan 0.000 0.442 197 T N 1.189 115.782 114.554 0.063 0.000 2.812 197 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 197 T C -0.635 174.105 174.700 0.066 0.000 0.990 197 T CA -0.540 61.620 62.100 0.099 0.000 0.960 197 T CB 1.171 70.141 68.868 0.170 0.000 0.948 197 T HN 0.523 nan 8.240 nan 0.000 0.438 198 S N 5.267 120.984 115.700 0.028 0.000 2.498 198 S HA 0.566 5.036 4.470 -0.000 0.000 0.324 198 S C -0.739 173.814 174.600 -0.078 0.000 1.071 198 S CA -0.810 57.378 58.200 -0.020 0.000 1.113 198 S CB 0.265 63.440 63.200 -0.043 0.000 0.976 198 S HN 0.600 nan 8.310 nan 0.000 0.462 199 L N 3.069 124.274 121.223 -0.030 0.000 2.309 199 L HA 0.781 5.121 4.340 -0.000 0.000 0.282 199 L C 0.738 177.615 176.870 0.011 0.000 1.036 199 L CA -0.215 54.607 54.840 -0.031 0.000 0.806 199 L CB 0.767 42.874 42.059 0.081 0.000 1.220 199 L HN 0.720 nan 8.230 nan 0.000 0.429 200 G N -0.068 108.754 108.800 0.037 0.000 2.620 200 G HA2 0.596 4.556 3.960 -0.000 0.000 0.301 200 G HA3 0.596 4.556 3.960 -0.000 0.000 0.301 200 G C 0.106 175.098 174.900 0.153 0.000 1.347 200 G CA 0.177 45.319 45.100 0.068 0.000 0.971 200 G HN 0.942 nan 8.290 nan 0.000 0.488 201 G N 0.163 109.019 108.800 0.093 0.000 2.591 201 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.298 201 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.298 201 G C 1.393 176.317 174.900 0.040 0.000 1.195 201 G CA 0.548 45.690 45.100 0.071 0.000 0.989 201 G HN 1.160 nan 8.290 nan 0.000 0.551 202 L N -0.036 121.170 121.223 -0.030 0.000 2.191 202 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 202 L C 2.825 179.584 176.870 -0.185 0.000 1.103 202 L CA 1.557 56.299 54.840 -0.163 0.000 0.769 202 L CB -0.444 41.432 42.059 -0.305 0.000 0.908 202 L HN 0.413 nan 8.230 nan 0.000 0.438 203 F N -0.259 119.677 119.950 -0.023 0.000 2.604 203 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 203 F C 2.355 178.154 175.800 -0.001 0.000 1.131 203 F CA 0.919 58.909 58.000 -0.016 0.000 1.457 203 F CB -0.190 38.760 39.000 -0.083 0.000 1.095 203 F HN 0.015 nan 8.300 nan 0.000 0.574 204 K N 0.001 120.487 120.400 0.144 0.000 2.344 204 K HA -0.019 4.301 4.320 -0.000 0.000 0.229 204 K C 2.369 178.991 176.600 0.037 0.000 1.112 204 K CA 0.953 57.293 56.287 0.088 0.000 0.850 204 K CB -0.320 32.224 32.500 0.073 0.000 1.311 204 K HN 0.089 nan 8.250 nan 0.000 0.448 205 S N 0.576 116.286 115.700 0.017 0.000 2.343 205 S HA -0.049 4.420 4.470 -0.000 0.000 0.219 205 S C 1.269 175.853 174.600 -0.027 0.000 1.033 205 S CA 0.741 58.938 58.200 -0.004 0.000 1.014 205 S CB -0.506 62.690 63.200 -0.006 0.000 0.915 205 S HN 0.173 nan 8.310 nan 0.000 0.435 206 S N 2.400 118.073 115.700 -0.046 0.000 2.510 206 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 206 S C 1.603 176.148 174.600 -0.091 0.000 1.284 206 S CA -0.584 57.574 58.200 -0.071 0.000 1.059 206 S CB 0.781 63.926 63.200 -0.091 0.000 0.901 206 S HN 0.604 nan 8.310 nan 0.000 0.491 207 Q N 3.961 123.699 119.800 -0.104 0.000 2.135 207 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 207 Q C 1.561 177.430 176.000 -0.218 0.000 0.981 207 Q CA 1.841 57.543 55.803 -0.168 0.000 0.856 207 Q CB -0.576 28.083 28.738 -0.132 0.000 0.902 207 Q HN 0.694 nan 8.270 nan 0.000 0.425 208 N N 1.382 120.000 118.700 -0.137 0.000 2.028 208 N HA -0.127 4.613 4.740 -0.000 0.000 0.194 208 N C 1.481 176.942 175.510 -0.081 0.000 1.050 208 N CA 2.583 55.573 53.050 -0.100 0.000 0.848 208 N CB -0.499 37.940 38.487 -0.079 0.000 1.038 208 N HN 0.282 nan 8.380 nan 0.000 0.423 209 T N -0.168 114.310 114.554 -0.126 0.000 3.051 209 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 209 T C 1.776 176.473 174.700 -0.005 0.000 1.127 209 T CA 0.569 62.563 62.100 -0.176 0.000 1.107 209 T CB -0.149 68.436 68.868 -0.470 0.000 0.898 209 T HN 0.280 nan 8.240 nan 0.000 0.517 210 R N 0.748 121.267 120.500 0.031 0.000 2.066 210 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 210 R C 1.849 178.354 176.300 0.342 0.000 1.131 210 R CA 1.329 57.538 56.100 0.181 0.000 0.955 210 R CB -0.167 30.151 30.300 0.030 0.000 0.851 210 R HN 0.572 nan 8.270 nan 0.000 0.432 211 H N -0.934 118.215 119.070 0.132 0.000 2.539 211 H HA 0.081 4.636 4.556 -0.000 0.000 0.267 211 H C 1.208 176.607 175.328 0.118 0.000 0.982 211 H CA 0.042 56.155 56.048 0.108 0.000 1.146 211 H CB 0.533 30.332 29.762 0.061 0.000 1.382 211 H HN 0.382 nan 8.280 nan 0.000 0.577 212 E N 0.312 120.674 120.200 0.270 0.000 2.158 212 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 212 E C 1.199 177.992 176.600 0.322 0.000 0.982 212 E CA 0.507 57.046 56.400 0.233 0.000 0.823 212 E CB 0.207 30.009 29.700 0.170 0.000 0.766 212 E HN 0.358 nan 8.360 nan 0.000 0.468 213 F N 0.968 121.076 119.950 0.262 0.000 2.164 213 F HA 0.051 4.578 4.527 -0.000 0.000 0.287 213 F C 1.828 177.700 175.800 0.119 0.000 1.086 213 F CA 0.682 58.814 58.000 0.220 0.000 1.249 213 F CB -0.333 38.817 39.000 0.250 0.000 1.059 213 F HN -0.160 nan 8.300 nan 0.000 0.490 214 L N 1.156 122.405 121.223 0.044 0.000 2.270 214 L HA -0.244 4.096 4.340 -0.000 0.000 0.217 214 L C 2.696 179.460 176.870 -0.176 0.000 1.107 214 L CA 1.675 56.437 54.840 -0.130 0.000 0.772 214 L CB -0.731 41.380 42.059 0.087 0.000 0.902 214 L HN 0.290 nan 8.230 nan 0.000 0.439 215 R N 0.789 121.229 120.500 -0.100 0.000 2.090 215 R HA -0.001 4.339 4.340 -0.000 0.000 0.219 215 R C 1.871 178.083 176.300 -0.147 0.000 1.100 215 R CA 1.100 57.143 56.100 -0.095 0.000 0.991 215 R CB -0.169 30.122 30.300 -0.015 0.000 0.893 215 R HN 0.217 nan 8.270 nan 0.000 0.443 216 A N 1.852 124.598 122.820 -0.123 0.000 2.291 216 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 216 A C 0.360 177.741 177.584 -0.338 0.000 1.262 216 A CA -0.178 51.817 52.037 -0.071 0.000 0.867 216 A CB -0.050 19.018 19.000 0.113 0.000 0.888 216 A HN 0.122 nan 8.150 nan 0.000 0.487 217 V N 0.493 120.119 119.914 -0.480 0.000 2.607 217 V HA 0.301 4.421 4.120 -0.000 0.000 0.289 217 V C 0.896 176.728 176.094 -0.437 0.000 1.053 217 V CA -0.571 61.424 62.300 -0.509 0.000 0.996 217 V CB 0.744 32.249 31.823 -0.530 0.000 0.995 217 V HN 0.734 nan 8.190 nan 0.000 0.476 218 R N 3.570 123.884 120.500 -0.310 0.000 2.331 218 R HA -0.138 4.202 4.340 -0.000 0.000 0.335 218 R C -1.062 175.078 176.300 -0.267 0.000 1.089 218 R CA 0.221 56.199 56.100 -0.204 0.000 0.921 218 R CB -0.822 29.399 30.300 -0.132 0.000 2.657 218 R HN 0.842 nan 8.270 nan 0.000 0.496 219 H N 2.147 121.215 119.070 -0.003 0.000 2.622 219 H HA 0.325 4.881 4.556 -0.000 0.000 0.363 219 H C -0.499 174.864 175.328 0.058 0.000 1.151 219 H CA -0.475 55.587 56.048 0.023 0.000 1.184 219 H CB 1.666 31.429 29.762 0.002 0.000 1.643 219 H HN 0.404 nan 8.280 nan 0.000 0.531 220 H N 3.373 122.525 119.070 0.138 0.000 2.638 220 H HA 0.151 4.707 4.556 -0.000 0.000 0.317 220 H C -0.362 174.997 175.328 0.053 0.000 1.006 220 H CA -0.381 55.709 56.048 0.070 0.000 1.222 220 H CB 0.225 30.013 29.762 0.044 0.000 1.419 220 H HN 0.770 nan 8.280 nan 0.000 0.489 221 N N 0.000 118.587 118.700 -0.188 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 52.986 53.050 -0.106 0.000 0.885 221 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667