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 2xb5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALTDRPAA PDENLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.055 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 R N 0.603 121.070 120.500 -0.055 0.000 2.308 3 R HA 0.664 5.003 4.340 -0.001 0.000 0.305 3 R C -0.796 175.442 176.300 -0.104 0.000 1.053 3 R CA -0.341 55.719 56.100 -0.066 0.000 0.957 3 R CB 0.495 30.768 30.300 -0.044 0.000 1.022 3 R HN 0.511 nan 8.270 nan 0.000 0.461 4 L N 4.761 125.894 121.223 -0.151 0.000 3.209 4 L HA 0.303 4.642 4.340 -0.001 0.000 0.279 4 L C -0.802 175.923 176.870 -0.242 0.000 1.301 4 L CA -0.319 54.339 54.840 -0.304 0.000 1.004 4 L CB -0.557 41.166 42.059 -0.560 0.000 1.402 4 L HN 0.744 nan 8.230 nan 0.000 0.577 5 N N -1.771 116.879 118.700 -0.084 0.000 2.379 5 N HA 0.116 4.855 4.740 -0.001 0.000 0.260 5 N C 1.189 176.697 175.510 -0.003 0.000 1.254 5 N CA -0.382 52.668 53.050 -0.001 0.000 0.958 5 N CB 0.616 39.111 38.487 0.013 0.000 1.208 5 N HN 0.013 nan 8.380 nan 0.000 0.532 6 R N -0.321 120.200 120.500 0.035 0.000 2.096 6 R HA -0.190 4.149 4.340 -0.001 0.000 0.240 6 R C 1.230 177.530 176.300 0.000 0.000 1.139 6 R CA 1.950 58.065 56.100 0.025 0.000 0.952 6 R CB -0.195 30.121 30.300 0.027 0.000 0.854 6 R HN 0.709 nan 8.270 nan 0.000 0.436 7 E N -0.521 119.678 120.200 -0.002 0.000 2.153 7 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 7 E C 1.987 178.579 176.600 -0.013 0.000 0.988 7 E CA 1.489 57.885 56.400 -0.008 0.000 0.811 7 E CB 0.003 29.700 29.700 -0.005 0.000 0.746 7 E HN 0.168 nan 8.360 nan 0.000 0.466 8 S N -0.080 115.607 115.700 -0.021 0.000 2.371 8 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 8 S C 2.102 176.681 174.600 -0.034 0.000 1.029 8 S CA 0.750 58.932 58.200 -0.029 0.000 0.978 8 S CB -0.107 63.066 63.200 -0.045 0.000 0.833 8 S HN 0.057 nan 8.310 nan 0.000 0.466 9 V N 1.891 121.781 119.914 -0.040 0.000 2.343 9 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 9 V C 1.996 178.075 176.094 -0.024 0.000 1.051 9 V CA 1.521 63.800 62.300 -0.034 0.000 1.036 9 V CB -0.532 31.276 31.823 -0.024 0.000 0.654 9 V HN 0.440 nan 8.190 nan 0.000 0.451 10 I N -0.379 120.177 120.570 -0.024 0.000 2.406 10 I HA -0.155 4.014 4.170 -0.001 0.000 0.249 10 I C 2.248 178.340 176.117 -0.041 0.000 1.122 10 I CA 1.170 62.449 61.300 -0.035 0.000 1.431 10 I CB -0.366 37.614 38.000 -0.033 0.000 1.087 10 I HN 0.282 nan 8.210 nan 0.000 0.424 11 D N 1.227 121.613 120.400 -0.023 0.000 2.106 11 D HA -0.211 4.428 4.640 -0.001 0.000 0.191 11 D C 2.237 178.532 176.300 -0.008 0.000 0.997 11 D CA 1.817 55.812 54.000 -0.007 0.000 0.834 11 D CB -0.186 40.617 40.800 0.005 0.000 0.956 11 D HN 0.339 nan 8.370 nan 0.000 0.448 12 A N 0.632 123.445 122.820 -0.012 0.000 1.898 12 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 12 A C 2.286 179.862 177.584 -0.014 0.000 1.181 12 A CA 2.239 54.271 52.037 -0.008 0.000 0.620 12 A CB -0.765 18.228 19.000 -0.012 0.000 0.819 12 A HN 0.240 nan 8.150 nan 0.000 0.442 13 A N -0.773 122.031 122.820 -0.026 0.000 1.933 13 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 13 A C 2.013 179.561 177.584 -0.060 0.000 1.175 13 A CA 1.689 53.705 52.037 -0.035 0.000 0.628 13 A CB -0.456 18.521 19.000 -0.039 0.000 0.814 13 A HN 0.389 nan 8.150 nan 0.000 0.444 14 L N -0.102 121.064 121.223 -0.094 0.000 2.027 14 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 14 L C 2.385 179.246 176.870 -0.015 0.000 1.074 14 L CA 1.826 56.566 54.840 -0.167 0.000 0.745 14 L CB -1.088 40.812 42.059 -0.264 0.000 0.898 14 L HN 0.455 nan 8.230 nan 0.000 0.433 15 E N -0.737 119.480 120.200 0.029 0.000 2.086 15 E HA -0.303 4.046 4.350 -0.001 0.000 0.200 15 E C 2.147 178.772 176.600 0.042 0.000 1.012 15 E CA 1.582 58.017 56.400 0.057 0.000 0.812 15 E CB -0.320 29.403 29.700 0.039 0.000 0.743 15 E HN 0.206 nan 8.360 nan 0.000 0.453 16 L N 0.920 122.153 121.223 0.017 0.000 2.046 16 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 16 L C 2.341 179.222 176.870 0.017 0.000 1.077 16 L CA 1.202 56.050 54.840 0.014 0.000 0.747 16 L CB -0.673 41.388 42.059 0.005 0.000 0.896 16 L HN 0.149 nan 8.230 nan 0.000 0.432 17 L N -0.124 121.106 121.223 0.010 0.000 2.043 17 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 17 L C 2.170 179.072 176.870 0.054 0.000 1.075 17 L CA 1.801 56.652 54.840 0.019 0.000 0.752 17 L CB -1.006 41.045 42.059 -0.013 0.000 0.891 17 L HN 0.382 nan 8.230 nan 0.000 0.432 18 N N -0.510 118.242 118.700 0.087 0.000 2.354 18 N HA -0.109 4.630 4.740 -0.001 0.000 0.179 18 N C 1.654 177.189 175.510 0.041 0.000 1.021 18 N CA 1.070 54.170 53.050 0.084 0.000 0.887 18 N CB 0.053 38.606 38.487 0.110 0.000 0.974 18 N HN 0.574 nan 8.380 nan 0.000 0.437 19 E N -0.435 119.785 120.200 0.034 0.000 2.016 19 E HA -0.068 4.281 4.350 -0.001 0.000 0.190 19 E C 1.605 178.212 176.600 0.013 0.000 0.985 19 E CA 1.627 58.038 56.400 0.019 0.000 0.802 19 E CB -0.023 29.687 29.700 0.016 0.000 0.762 19 E HN 0.417 nan 8.360 nan 0.000 0.448 20 T N -2.211 112.352 114.554 0.014 0.000 3.001 20 T HA 0.378 4.727 4.350 -0.001 0.000 0.251 20 T C 0.880 175.585 174.700 0.008 0.000 1.040 20 T CA 0.196 62.301 62.100 0.009 0.000 0.985 20 T CB 0.641 69.514 68.868 0.008 0.000 1.011 20 T HN 0.334 nan 8.240 nan 0.000 0.509 21 G N 1.240 110.048 108.800 0.013 0.000 2.814 21 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.677 21 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.677 21 G C 0.386 175.292 174.900 0.009 0.000 1.429 21 G CA -0.216 44.891 45.100 0.011 0.000 0.868 21 G HN 0.449 nan 8.290 nan 0.000 0.553 22 I N -0.253 120.322 120.570 0.009 0.000 2.493 22 I HA -0.090 4.079 4.170 -0.001 0.000 0.254 22 I C 1.922 178.042 176.117 0.006 0.000 1.160 22 I CA 1.994 63.298 61.300 0.007 0.000 1.445 22 I CB -0.084 37.921 38.000 0.008 0.000 1.086 22 I HN 0.553 nan 8.210 nan 0.000 0.433 23 D N 0.514 120.918 120.400 0.005 0.000 2.277 23 D HA -0.039 4.600 4.640 -0.001 0.000 0.208 23 D C 1.817 178.121 176.300 0.006 0.000 0.962 23 D CA 1.127 55.130 54.000 0.005 0.000 0.865 23 D CB -0.060 40.742 40.800 0.004 0.000 0.939 23 D HN 0.473 nan 8.370 nan 0.000 0.510 24 G N -0.015 108.788 108.800 0.006 0.000 3.126 24 G HA2 0.068 4.027 3.960 -0.001 0.000 0.224 24 G HA3 0.068 4.027 3.960 -0.001 0.000 0.224 24 G C 0.401 175.306 174.900 0.007 0.000 1.142 24 G CA -0.295 44.808 45.100 0.006 0.000 0.759 24 G HN 0.134 nan 8.290 nan 0.000 0.550 25 L N 2.953 124.180 121.223 0.007 0.000 2.448 25 L HA 0.404 4.743 4.340 -0.001 0.000 0.278 25 L C -0.132 176.744 176.870 0.010 0.000 1.201 25 L CA 0.291 55.135 54.840 0.006 0.000 1.036 25 L CB -0.122 41.938 42.059 0.002 0.000 1.325 25 L HN -0.142 nan 8.230 nan 0.000 0.441 26 T N 1.083 115.645 114.554 0.013 0.000 2.925 26 T HA 0.244 4.593 4.350 -0.001 0.000 0.285 26 T C 1.442 176.157 174.700 0.025 0.000 1.021 26 T CA 0.163 62.274 62.100 0.019 0.000 1.042 26 T CB 1.676 70.554 68.868 0.017 0.000 1.037 26 T HN 0.647 nan 8.240 nan 0.000 0.481 27 T N 0.480 115.056 114.554 0.035 0.000 2.788 27 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 27 T C 1.908 176.635 174.700 0.044 0.000 1.044 27 T CA 0.948 63.077 62.100 0.049 0.000 1.139 27 T CB -0.229 68.683 68.868 0.073 0.000 0.867 27 T HN 0.557 nan 8.240 nan 0.000 0.454 28 R N 1.454 121.976 120.500 0.035 0.000 2.083 28 R HA -0.108 4.232 4.340 -0.001 0.000 0.237 28 R C 2.384 178.699 176.300 0.024 0.000 1.137 28 R CA 1.459 57.576 56.100 0.029 0.000 0.951 28 R CB -0.142 30.170 30.300 0.021 0.000 0.851 28 R HN 0.307 nan 8.270 nan 0.000 0.434 29 K N 0.680 121.092 120.400 0.020 0.000 2.155 29 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 29 K C 2.162 178.772 176.600 0.016 0.000 1.052 29 K CA 0.705 57.001 56.287 0.015 0.000 0.948 29 K CB -0.311 32.196 32.500 0.012 0.000 0.728 29 K HN 0.330 nan 8.250 nan 0.000 0.448 30 L N 1.004 122.239 121.223 0.019 0.000 2.017 30 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 30 L C 2.441 179.323 176.870 0.020 0.000 1.073 30 L CA 1.449 56.300 54.840 0.018 0.000 0.745 30 L CB -0.547 41.526 42.059 0.022 0.000 0.894 30 L HN 0.129 nan 8.230 nan 0.000 0.432 31 A N -0.630 122.208 122.820 0.030 0.000 1.892 31 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 31 A C 2.059 179.654 177.584 0.019 0.000 1.188 31 A CA 1.966 54.022 52.037 0.031 0.000 0.631 31 A CB -0.663 18.364 19.000 0.044 0.000 0.822 31 A HN 0.587 nan 8.150 nan 0.000 0.447 32 Q N -0.952 118.858 119.800 0.017 0.000 2.077 32 Q HA -0.282 4.057 4.340 -0.001 0.000 0.206 32 Q C 2.235 178.240 176.000 0.007 0.000 0.989 32 Q CA 2.133 57.943 55.803 0.011 0.000 0.853 32 Q CB -0.198 28.546 28.738 0.010 0.000 0.907 32 Q HN 0.636 nan 8.270 nan 0.000 0.418 33 K N 0.868 121.273 120.400 0.007 0.000 2.057 33 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 33 K C 1.555 178.154 176.600 -0.000 0.000 1.049 33 K CA 1.217 57.507 56.287 0.004 0.000 0.931 33 K CB -0.115 32.387 32.500 0.004 0.000 0.714 33 K HN 0.141 nan 8.250 nan 0.000 0.440 34 L N -0.122 121.100 121.223 -0.002 0.000 2.599 34 L HA 0.203 4.542 4.340 -0.001 0.000 0.230 34 L C 0.795 177.660 176.870 -0.008 0.000 1.141 34 L CA 0.276 55.109 54.840 -0.010 0.000 0.877 34 L CB -0.267 41.781 42.059 -0.018 0.000 1.009 34 L HN 0.511 nan 8.230 nan 0.000 0.447 35 G N 1.927 110.726 108.800 -0.002 0.000 2.366 35 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.299 35 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.299 35 G C 0.081 174.981 174.900 0.000 0.000 1.020 35 G CA 0.846 45.945 45.100 -0.001 0.000 1.026 35 G HN 0.523 nan 8.290 nan 0.000 0.512 36 I N -4.732 115.843 120.570 0.007 0.000 3.108 36 I HA 0.831 5.000 4.170 -0.001 0.000 0.312 36 I C -0.176 175.957 176.117 0.026 0.000 1.095 36 I CA -1.665 59.644 61.300 0.015 0.000 1.000 36 I CB 1.689 39.700 38.000 0.018 0.000 1.229 36 I HN -0.134 nan 8.210 nan 0.000 0.454 37 E N 1.911 122.131 120.200 0.033 0.000 2.313 37 E HA 0.175 4.524 4.350 -0.001 0.000 0.272 37 E C 0.237 176.874 176.600 0.063 0.000 1.038 37 E CA -0.341 56.082 56.400 0.038 0.000 0.863 37 E CB 1.634 31.353 29.700 0.031 0.000 1.060 37 E HN 0.657 nan 8.360 nan 0.000 0.402 38 Q N 1.345 121.181 119.800 0.060 0.000 2.133 38 Q HA -0.184 4.155 4.340 -0.001 0.000 0.208 38 Q C -0.779 175.301 176.000 0.133 0.000 0.991 38 Q CA 1.820 57.674 55.803 0.085 0.000 0.867 38 Q CB -0.837 27.936 28.738 0.057 0.000 0.911 38 Q HN 0.377 nan 8.270 nan 0.000 0.417 39 P HA -0.100 nan 4.420 nan 0.000 0.218 39 P C 1.096 178.536 177.300 0.234 0.000 1.149 39 P CA 1.326 64.525 63.100 0.165 0.000 0.817 39 P CB -0.093 31.666 31.700 0.098 0.000 0.785 40 T N 0.118 114.774 114.554 0.170 0.000 2.684 40 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 40 T C 1.676 176.565 174.700 0.314 0.000 1.036 40 T CA 1.093 63.304 62.100 0.186 0.000 1.148 40 T CB -0.941 67.992 68.868 0.107 0.000 0.863 40 T HN 0.006 nan 8.240 nan 0.000 0.436 41 L N 0.305 121.680 121.223 0.253 0.000 2.017 41 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 41 L C 2.142 179.195 176.870 0.304 0.000 1.073 41 L CA 1.655 56.651 54.840 0.261 0.000 0.745 41 L CB -0.934 41.224 42.059 0.166 0.000 0.894 41 L HN 0.303 nan 8.230 nan 0.000 0.432 42 Y N -1.682 118.717 120.300 0.164 0.000 2.384 42 Y HA -0.314 4.234 4.550 -0.002 0.000 0.289 42 Y C 2.165 178.143 175.900 0.130 0.000 1.152 42 Y CA 1.705 59.877 58.100 0.121 0.000 1.258 42 Y CB -0.558 37.951 38.460 0.082 0.000 0.979 42 Y HN 0.433 nan 8.280 nan 0.000 0.549 43 W N -0.114 121.158 121.300 -0.047 0.000 2.388 43 W HA -0.189 4.471 4.660 0.000 0.000 0.294 43 W C 2.160 178.459 176.519 -0.366 0.000 1.212 43 W CA 2.259 59.462 57.345 -0.236 0.000 1.271 43 W CB -0.178 29.144 29.460 -0.230 0.000 1.126 43 W HN 0.117 nan 8.180 nan 0.000 0.535 44 H N -2.097 117.121 119.070 0.246 0.000 2.516 44 H HA 0.212 4.768 4.556 -0.001 0.000 0.284 44 H C -0.244 175.069 175.328 -0.024 0.000 0.999 44 H CA 0.919 57.064 56.048 0.162 0.000 1.303 44 H CB 0.169 30.065 29.762 0.223 0.000 1.452 44 H HN -0.226 nan 8.280 nan 0.000 0.530 45 V N 3.013 122.962 119.914 0.058 0.000 2.445 45 V HA 0.092 4.212 4.120 -0.001 0.000 0.283 45 V C 0.660 176.703 176.094 -0.084 0.000 1.014 45 V CA -0.651 61.648 62.300 -0.002 0.000 0.852 45 V CB 2.126 33.985 31.823 0.061 0.000 1.021 45 V HN 0.152 nan 8.190 nan 0.000 0.435 46 K N 2.944 123.238 120.400 -0.177 0.000 2.288 46 K HA 0.034 4.354 4.320 -0.001 0.000 0.201 46 K C 0.474 177.098 176.600 0.041 0.000 1.048 46 K CA 0.950 57.091 56.287 -0.243 0.000 0.956 46 K CB 0.078 32.423 32.500 -0.258 0.000 0.746 46 K HN 0.913 nan 8.250 nan 0.000 0.461 47 N N -1.929 116.793 118.700 0.036 0.000 3.356 47 N HA 0.015 4.754 4.740 -0.001 0.000 0.246 47 N C -0.079 175.453 175.510 0.036 0.000 1.480 47 N CA -0.731 52.358 53.050 0.066 0.000 0.877 47 N CB 0.725 39.251 38.487 0.066 0.000 1.431 47 N HN -0.288 nan 8.380 nan 0.000 0.500 48 K N -0.646 119.775 120.400 0.035 0.000 2.097 48 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 48 K C 1.749 178.355 176.600 0.011 0.000 1.050 48 K CA 1.177 57.477 56.287 0.022 0.000 0.938 48 K CB -0.045 32.468 32.500 0.021 0.000 0.718 48 K HN 0.444 nan 8.250 nan 0.000 0.442 49 R N 0.713 121.219 120.500 0.010 0.000 2.075 49 R HA -0.027 4.313 4.340 -0.001 0.000 0.232 49 R C 1.921 178.218 176.300 -0.006 0.000 1.126 49 R CA 1.758 57.859 56.100 0.002 0.000 0.963 49 R CB -0.768 29.534 30.300 0.003 0.000 0.858 49 R HN 0.272 nan 8.270 nan 0.000 0.435 50 A N 0.659 123.475 122.820 -0.007 0.000 1.892 50 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 50 A C 2.069 179.643 177.584 -0.016 0.000 1.188 50 A CA 1.728 53.754 52.037 -0.017 0.000 0.631 50 A CB -0.883 18.101 19.000 -0.027 0.000 0.822 50 A HN 0.374 nan 8.150 nan 0.000 0.447 51 L N -0.173 121.045 121.223 -0.008 0.000 2.017 51 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 51 L C 2.339 179.200 176.870 -0.014 0.000 1.073 51 L CA 1.732 56.567 54.840 -0.009 0.000 0.745 51 L CB -0.557 41.502 42.059 0.000 0.000 0.894 51 L HN 0.426 nan 8.230 nan 0.000 0.432 52 L N -0.744 120.472 121.223 -0.011 0.000 2.079 52 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 52 L C 2.233 179.093 176.870 -0.017 0.000 1.081 52 L CA 1.306 56.138 54.840 -0.013 0.000 0.752 52 L CB -0.874 41.181 42.059 -0.008 0.000 0.896 52 L HN 0.290 nan 8.230 nan 0.000 0.433 53 D N 0.172 120.561 120.400 -0.019 0.000 2.117 53 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 53 D C 2.232 178.520 176.300 -0.020 0.000 0.987 53 D CA 1.508 55.494 54.000 -0.023 0.000 0.829 53 D CB -0.001 40.785 40.800 -0.024 0.000 0.961 53 D HN 0.302 nan 8.370 nan 0.000 0.460 54 A N 0.579 123.386 122.820 -0.020 0.000 1.898 54 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 54 A C 2.377 179.950 177.584 -0.018 0.000 1.181 54 A CA 0.699 52.724 52.037 -0.020 0.000 0.620 54 A CB -0.721 18.266 19.000 -0.021 0.000 0.819 54 A HN 0.184 nan 8.150 nan 0.000 0.442 55 L N -0.671 120.536 121.223 -0.026 0.000 2.012 55 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 55 L C 3.143 180.009 176.870 -0.008 0.000 1.073 55 L CA 1.310 56.125 54.840 -0.042 0.000 0.748 55 L CB -0.692 41.330 42.059 -0.062 0.000 0.891 55 L HN 0.476 nan 8.230 nan 0.000 0.431 56 A N -0.499 122.330 122.820 0.015 0.000 1.940 56 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 56 A C 2.290 179.940 177.584 0.111 0.000 1.176 56 A CA 1.981 54.061 52.037 0.072 0.000 0.631 56 A CB -0.756 18.253 19.000 0.015 0.000 0.814 56 A HN 0.249 nan 8.150 nan 0.000 0.446 57 V N -0.293 119.657 119.914 0.060 0.000 2.407 57 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 57 V C 2.550 178.684 176.094 0.068 0.000 1.041 57 V CA 1.851 64.191 62.300 0.067 0.000 1.040 57 V CB -0.552 31.284 31.823 0.022 0.000 0.671 57 V HN 0.484 nan 8.190 nan 0.000 0.455 58 E N 0.014 120.235 120.200 0.036 0.000 2.106 58 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 58 E C 2.189 178.821 176.600 0.053 0.000 0.984 58 E CA 1.044 57.457 56.400 0.021 0.000 0.806 58 E CB -0.199 29.492 29.700 -0.015 0.000 0.750 58 E HN 0.547 nan 8.360 nan 0.000 0.458 59 I N 0.900 121.521 120.570 0.084 0.000 2.151 59 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 59 I C 2.388 178.650 176.117 0.241 0.000 1.080 59 I CA 1.118 62.536 61.300 0.197 0.000 1.339 59 I CB -0.199 37.907 38.000 0.177 0.000 1.039 59 I HN 0.085 nan 8.210 nan 0.000 0.409 60 L N -0.100 121.251 121.223 0.214 0.000 2.109 60 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 60 L C 2.819 179.813 176.870 0.207 0.000 1.086 60 L CA 0.997 55.998 54.840 0.268 0.000 0.760 60 L CB -0.734 41.504 42.059 0.299 0.000 0.910 60 L HN 0.223 nan 8.230 nan 0.000 0.437 61 A N 0.485 123.375 122.820 0.117 0.000 1.908 61 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 61 A C 2.390 179.964 177.584 -0.017 0.000 1.181 61 A CA 1.565 53.631 52.037 0.049 0.000 0.627 61 A CB -0.404 18.609 19.000 0.021 0.000 0.818 61 A HN 0.340 nan 8.150 nan 0.000 0.445 62 R N -2.002 118.442 120.500 -0.094 0.000 2.127 62 R HA 0.027 4.366 4.340 -0.001 0.000 0.217 62 R C 1.085 177.090 176.300 -0.492 0.000 1.074 62 R CA 1.269 57.160 56.100 -0.349 0.000 0.991 62 R CB -0.088 29.873 30.300 -0.565 0.000 0.895 62 R HN 0.647 nan 8.270 nan 0.000 0.450 63 H N -2.297 116.864 119.070 0.152 0.000 3.058 63 H HA 0.104 4.659 4.556 -0.002 0.000 0.266 63 H C -0.342 175.105 175.328 0.198 0.000 1.135 63 H CA -0.116 56.018 56.048 0.144 0.000 1.174 63 H CB 0.467 30.305 29.762 0.127 0.000 1.581 63 H HN 0.075 nan 8.280 nan 0.000 0.553 64 H N 2.758 121.929 119.070 0.168 0.000 2.746 64 H HA 0.154 4.709 4.556 -0.002 0.000 0.269 64 H C 0.021 175.427 175.328 0.130 0.000 1.248 64 H CA -0.964 55.187 56.048 0.171 0.000 1.258 64 H CB 0.114 29.995 29.762 0.200 0.000 1.441 64 H HN 0.200 nan 8.280 nan 0.000 0.508 65 D N 2.199 122.626 120.400 0.045 0.000 2.349 65 D HA -0.074 4.566 4.640 -0.001 0.000 0.214 65 D C -0.122 176.121 176.300 -0.095 0.000 1.063 65 D CA -0.004 53.973 54.000 -0.039 0.000 0.847 65 D CB -0.184 40.633 40.800 0.027 0.000 0.933 65 D HN 0.352 nan 8.370 nan 0.000 0.513 66 Y N 1.394 121.574 120.300 -0.201 0.000 2.726 66 Y HA 0.310 4.859 4.550 -0.001 0.000 0.367 66 Y C 1.010 176.787 175.900 -0.206 0.000 1.038 66 Y CA -1.042 56.986 58.100 -0.120 0.000 1.174 66 Y CB 0.566 39.020 38.460 -0.009 0.000 1.265 66 Y HN 0.016 nan 8.280 nan 0.000 0.622 67 S N 0.113 115.713 115.700 -0.168 0.000 2.503 67 S HA 0.261 4.730 4.470 -0.001 0.000 0.215 67 S C -0.133 174.582 174.600 0.192 0.000 1.003 67 S CA 0.059 58.224 58.200 -0.058 0.000 0.910 67 S CB 0.513 63.601 63.200 -0.187 0.000 0.790 67 S HN 0.176 nan 8.310 nan 0.000 0.514 68 L N 2.502 123.775 121.223 0.084 0.000 2.354 68 L HA 0.682 5.021 4.340 -0.001 0.000 0.269 68 L C -2.629 174.183 176.870 -0.095 0.000 1.005 68 L CA -2.416 52.369 54.840 -0.092 0.000 0.819 68 L CB 1.481 43.434 42.059 -0.177 0.000 1.311 68 L HN -0.073 nan 8.230 nan 0.000 0.423 69 P HA 0.223 nan 4.420 nan 0.000 0.271 69 P C -0.775 176.418 177.300 -0.178 0.000 1.218 69 P CA -0.413 62.473 63.100 -0.357 0.000 0.780 69 P CB 0.703 31.663 31.700 -1.233 0.000 0.901 70 A N 2.819 125.649 122.820 0.016 0.000 2.366 70 A HA 0.473 4.792 4.320 -0.001 0.000 0.250 70 A C 0.533 178.121 177.584 0.007 0.000 1.099 70 A CA -0.107 51.930 52.037 -0.001 0.000 0.794 70 A CB -0.472 18.583 19.000 0.091 0.000 1.056 70 A HN 0.626 nan 8.150 nan 0.000 0.499 71 A N -0.269 122.556 122.820 0.009 0.000 2.524 71 A HA 0.478 4.797 4.320 -0.001 0.000 0.250 71 A C 1.564 179.188 177.584 0.066 0.000 1.078 71 A CA 0.690 52.745 52.037 0.030 0.000 0.761 71 A CB -1.071 17.940 19.000 0.018 0.000 1.012 71 A HN 2.734 nan 8.150 nan 0.000 0.500 72 G N 1.341 110.199 108.800 0.096 0.000 2.168 72 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.263 72 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.263 72 G C 0.202 175.186 174.900 0.140 0.000 0.977 72 G CA 0.683 45.849 45.100 0.110 0.000 0.659 72 G HN 1.182 nan 8.290 nan 0.000 0.533 73 E N 1.185 121.491 120.200 0.176 0.000 2.338 73 E HA 0.510 4.859 4.350 -0.001 0.000 0.272 73 E C 1.162 177.947 176.600 0.307 0.000 1.029 73 E CA 0.049 56.573 56.400 0.206 0.000 0.872 73 E CB 0.465 30.296 29.700 0.218 0.000 1.015 73 E HN 0.532 nan 8.360 nan 0.000 0.417 74 S N 4.864 120.694 115.700 0.216 0.000 2.584 74 S HA -0.044 4.425 4.470 -0.001 0.000 0.270 74 S C 1.366 176.179 174.600 0.354 0.000 1.346 74 S CA -0.371 57.938 58.200 0.181 0.000 1.018 74 S CB 0.309 63.491 63.200 -0.031 0.000 0.899 74 S HN 0.854 nan 8.310 nan 0.000 0.542 75 W N 1.730 123.217 121.300 0.313 0.000 2.358 75 W HA -0.193 4.466 4.660 -0.002 0.000 0.303 75 W C 1.221 177.938 176.519 0.330 0.000 1.208 75 W CA 1.172 58.763 57.345 0.409 0.000 1.274 75 W CB -1.304 28.294 29.460 0.231 0.000 1.138 75 W HN 0.662 nan 8.180 nan 0.000 0.515 76 Q N 1.468 120.915 119.800 -0.589 0.000 2.096 76 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 76 Q C 2.656 178.584 176.000 -0.119 0.000 0.982 76 Q CA 3.028 58.505 55.803 -0.543 0.000 0.850 76 Q CB -0.834 27.440 28.738 -0.773 0.000 0.901 76 Q HN 0.312 nan 8.270 nan 0.000 0.422 77 S N -0.649 115.026 115.700 -0.042 0.000 2.357 77 S HA -0.117 4.352 4.470 -0.001 0.000 0.221 77 S C 1.632 176.249 174.600 0.027 0.000 1.031 77 S CA 0.735 58.931 58.200 -0.006 0.000 0.982 77 S CB -0.357 62.861 63.200 0.030 0.000 0.853 77 S HN 0.473 nan 8.310 nan 0.000 0.458 78 F N 1.931 121.921 119.950 0.067 0.000 2.126 78 F HA -0.039 4.488 4.527 -0.002 0.000 0.299 78 F C 1.697 177.523 175.800 0.044 0.000 1.096 78 F CA 1.207 59.240 58.000 0.055 0.000 1.255 78 F CB -0.581 38.473 39.000 0.090 0.000 0.997 78 F HN 0.226 nan 8.300 nan 0.000 0.479 79 L N 0.810 121.975 121.223 -0.098 0.000 2.083 79 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 79 L C 2.679 179.447 176.870 -0.171 0.000 1.083 79 L CA 1.683 56.415 54.840 -0.179 0.000 0.752 79 L CB -1.258 40.881 42.059 0.133 0.000 0.899 79 L HN 0.205 nan 8.230 nan 0.000 0.433 80 R N -0.632 119.795 120.500 -0.122 0.000 2.061 80 R HA -0.145 4.195 4.340 -0.001 0.000 0.230 80 R C 2.111 178.314 176.300 -0.162 0.000 1.140 80 R CA 1.526 57.563 56.100 -0.104 0.000 0.940 80 R CB -0.136 30.107 30.300 -0.096 0.000 0.839 80 R HN 0.392 nan 8.270 nan 0.000 0.429 81 N N 1.054 119.562 118.700 -0.321 0.000 2.104 81 N HA -0.228 4.511 4.740 -0.001 0.000 0.190 81 N C 1.517 176.798 175.510 -0.381 0.000 1.024 81 N CA 1.293 54.032 53.050 -0.519 0.000 0.853 81 N CB -0.706 37.057 38.487 -1.208 0.000 1.008 81 N HN 0.412 nan 8.380 nan 0.000 0.424 82 N N 1.121 119.562 118.700 -0.431 0.000 2.166 82 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 82 N C 1.522 177.061 175.510 0.048 0.000 1.019 82 N CA 1.300 54.226 53.050 -0.207 0.000 0.856 82 N CB 0.071 38.130 38.487 -0.713 0.000 0.993 82 N HN 0.169 nan 8.380 nan 0.000 0.426 83 A N 1.201 124.038 122.820 0.028 0.000 1.897 83 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 83 A C 2.372 180.140 177.584 0.307 0.000 1.181 83 A CA 0.893 53.072 52.037 0.236 0.000 0.620 83 A CB -0.445 18.723 19.000 0.280 0.000 0.821 83 A HN 0.317 nan 8.150 nan 0.000 0.443 84 M N -0.809 118.927 119.600 0.227 0.000 2.108 84 M HA -0.158 4.322 4.480 -0.001 0.000 0.261 84 M C 2.557 178.942 176.300 0.142 0.000 1.066 84 M CA 1.875 57.293 55.300 0.197 0.000 1.107 84 M CB -0.325 32.349 32.600 0.123 0.000 1.356 84 M HN 0.518 nan 8.290 nan 0.000 0.406 85 S N -0.032 115.789 115.700 0.202 0.000 2.368 85 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 85 S C 1.712 176.518 174.600 0.342 0.000 1.029 85 S CA 1.015 59.407 58.200 0.320 0.000 0.988 85 S CB -0.320 63.151 63.200 0.451 0.000 0.838 85 S HN 0.441 nan 8.310 nan 0.000 0.462 86 F N 2.967 122.911 119.950 -0.009 0.000 2.134 86 F HA 0.030 4.556 4.527 -0.002 0.000 0.299 86 F C 2.374 178.048 175.800 -0.210 0.000 1.097 86 F CA 1.833 59.625 58.000 -0.346 0.000 1.264 86 F CB -0.741 38.065 39.000 -0.324 0.000 1.001 86 F HN 0.180 nan 8.300 nan 0.000 0.479 87 R N 0.202 120.588 120.500 -0.190 0.000 2.070 87 R HA -0.158 4.181 4.340 -0.001 0.000 0.233 87 R C 2.406 178.532 176.300 -0.289 0.000 1.137 87 R CA 1.481 57.344 56.100 -0.395 0.000 0.945 87 R CB -0.220 29.756 30.300 -0.542 0.000 0.845 87 R HN 0.103 nan 8.270 nan 0.000 0.430 88 R N 0.441 120.854 120.500 -0.145 0.000 2.103 88 R HA -0.127 4.212 4.340 -0.001 0.000 0.242 88 R C 2.229 178.463 176.300 -0.108 0.000 1.142 88 R CA 1.526 57.564 56.100 -0.104 0.000 0.960 88 R CB -0.981 29.308 30.300 -0.018 0.000 0.858 88 R HN 0.394 nan 8.270 nan 0.000 0.439 89 A N 1.579 124.367 122.820 -0.054 0.000 1.858 89 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 89 A C 2.450 179.988 177.584 -0.077 0.000 1.190 89 A CA 1.185 53.227 52.037 0.008 0.000 0.617 89 A CB -0.696 18.363 19.000 0.098 0.000 0.827 89 A HN 0.200 nan 8.150 nan 0.000 0.443 90 L N -1.307 119.764 121.223 -0.252 0.000 2.127 90 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 90 L C 2.324 179.093 176.870 -0.169 0.000 1.089 90 L CA 0.758 55.435 54.840 -0.271 0.000 0.757 90 L CB -0.403 41.351 42.059 -0.508 0.000 0.899 90 L HN 0.330 nan 8.230 nan 0.000 0.434 91 L N -0.538 120.567 121.223 -0.196 0.000 2.446 91 L HA -0.002 4.337 4.340 -0.001 0.000 0.219 91 L C 2.433 179.185 176.870 -0.196 0.000 1.116 91 L CA 1.137 55.868 54.840 -0.182 0.000 0.844 91 L CB -0.617 41.320 42.059 -0.203 0.000 0.970 91 L HN 0.095 nan 8.230 nan 0.000 0.457 92 R N -1.456 118.893 120.500 -0.252 0.000 2.189 92 R HA -0.113 4.226 4.340 -0.001 0.000 0.223 92 R C -0.349 175.542 176.300 -0.683 0.000 1.092 92 R CA 0.955 56.762 56.100 -0.488 0.000 0.989 92 R CB 0.040 29.923 30.300 -0.695 0.000 0.876 92 R HN 0.187 nan 8.270 nan 0.000 0.457 93 Y N -0.186 120.054 120.300 -0.101 0.000 2.485 93 Y HA 0.363 4.911 4.550 -0.002 0.000 0.345 93 Y C -0.075 175.790 175.900 -0.059 0.000 0.998 93 Y CA -1.293 56.768 58.100 -0.064 0.000 1.059 93 Y CB 0.973 39.414 38.460 -0.032 0.000 1.234 93 Y HN -0.163 nan 8.280 nan 0.000 0.461 94 R N 2.153 122.713 120.500 0.099 0.000 2.583 94 R HA -0.097 4.242 4.340 -0.001 0.000 0.274 94 R C -0.485 175.845 176.300 0.049 0.000 0.998 94 R CA 0.759 56.886 56.100 0.045 0.000 1.081 94 R CB 0.041 30.362 30.300 0.035 0.000 0.940 94 R HN 0.900 nan 8.270 nan 0.000 0.413 95 D N 2.152 122.562 120.400 0.017 0.000 2.860 95 D HA -0.200 4.439 4.640 -0.001 0.000 0.229 95 D C 1.018 177.332 176.300 0.024 0.000 1.169 95 D CA 1.328 55.335 54.000 0.012 0.000 0.737 95 D CB -1.261 39.547 40.800 0.013 0.000 1.080 95 D HN 0.871 nan 8.370 nan 0.000 0.424 96 G N 0.251 109.072 108.800 0.034 0.000 2.402 96 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.216 96 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.216 96 G C 1.747 176.655 174.900 0.014 0.000 1.162 96 G CA 1.429 46.559 45.100 0.049 0.000 0.777 96 G HN 0.568 nan 8.290 nan 0.000 0.539 97 A N 0.911 123.707 122.820 -0.039 0.000 1.883 97 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 97 A C 2.281 179.883 177.584 0.030 0.000 1.186 97 A CA 1.989 53.996 52.037 -0.050 0.000 0.624 97 A CB -0.409 18.533 19.000 -0.097 0.000 0.822 97 A HN 0.352 nan 8.150 nan 0.000 0.444 98 K N -0.547 119.864 120.400 0.019 0.000 2.152 98 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 98 K C 1.819 178.444 176.600 0.042 0.000 1.048 98 K CA 1.394 57.697 56.287 0.028 0.000 0.933 98 K CB -0.297 32.212 32.500 0.014 0.000 0.721 98 K HN 0.341 nan 8.250 nan 0.000 0.447 99 V N 0.131 120.074 119.914 0.048 0.000 2.548 99 V HA -0.210 3.909 4.120 -0.001 0.000 0.249 99 V C 2.036 178.172 176.094 0.069 0.000 1.055 99 V CA 1.790 64.117 62.300 0.045 0.000 1.065 99 V CB -0.491 31.353 31.823 0.034 0.000 0.681 99 V HN 0.356 nan 8.190 nan 0.000 0.462 100 H N -0.565 118.520 119.070 0.025 0.000 2.428 100 H HA 0.082 4.637 4.556 -0.002 0.000 0.296 100 H C 1.078 176.447 175.328 0.069 0.000 1.062 100 H CA 0.509 56.594 56.048 0.061 0.000 1.350 100 H CB -0.034 29.777 29.762 0.083 0.000 1.403 100 H HN 0.247 nan 8.280 nan 0.000 0.533 101 L N 0.658 121.952 121.223 0.118 0.000 2.540 101 L HA -0.033 4.306 4.340 -0.001 0.000 0.276 101 L C 1.429 178.308 176.870 0.014 0.000 1.212 101 L CA 0.948 55.839 54.840 0.084 0.000 0.893 101 L CB 0.316 42.413 42.059 0.063 0.000 1.138 101 L HN 0.816 nan 8.230 nan 0.000 0.491 102 G N 1.696 110.508 108.800 0.019 0.000 2.184 102 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.264 102 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.264 102 G C 0.391 175.272 174.900 -0.032 0.000 0.975 102 G CA 0.493 45.593 45.100 0.001 0.000 0.642 102 G HN 0.747 nan 8.290 nan 0.000 0.536 103 T N -1.794 112.694 114.554 -0.111 0.000 2.828 103 T HA 0.713 5.062 4.350 -0.001 0.000 0.290 103 T C 0.217 174.868 174.700 -0.082 0.000 1.019 103 T CA 0.065 62.082 62.100 -0.138 0.000 1.031 103 T CB 2.394 71.098 68.868 -0.273 0.000 1.001 103 T HN 0.516 nan 8.240 nan 0.000 0.531 104 R N 0.615 121.098 120.500 -0.028 0.000 2.912 104 R HA 0.637 4.976 4.340 -0.001 0.000 0.262 104 R C -2.728 173.607 176.300 0.059 0.000 1.057 104 R CA -2.108 54.011 56.100 0.032 0.000 0.981 104 R CB 0.781 31.111 30.300 0.051 0.000 1.201 104 R HN 0.505 nan 8.270 nan 0.000 0.484 105 P HA 0.058 nan 4.420 nan 0.000 0.268 105 P C -1.178 176.242 177.300 0.199 0.000 1.204 105 P CA -0.002 63.197 63.100 0.164 0.000 0.768 105 P CB 0.546 32.377 31.700 0.219 0.000 0.842 106 D N 0.544 120.983 120.400 0.065 0.000 2.294 106 D HA 0.028 4.667 4.640 -0.001 0.000 0.250 106 D C 1.119 177.119 176.300 -0.501 0.000 1.058 106 D CA -0.406 53.531 54.000 -0.104 0.000 0.950 106 D CB 0.912 41.663 40.800 -0.082 0.000 1.158 106 D HN 0.331 nan 8.370 nan 0.000 0.453 107 E N 1.468 121.162 120.200 -0.843 0.000 2.136 107 E HA -0.300 4.049 4.350 -0.001 0.000 0.202 107 E C 1.335 177.538 176.600 -0.662 0.000 1.019 107 E CA 1.173 56.792 56.400 -1.303 0.000 0.819 107 E CB -0.151 29.187 29.700 -0.604 0.000 0.739 107 E HN 0.493 nan 8.360 nan 0.000 0.458 108 K N 0.424 120.627 120.400 -0.328 0.000 2.442 108 K HA -0.097 4.222 4.320 -0.001 0.000 0.198 108 K C 1.934 178.483 176.600 -0.084 0.000 1.042 108 K CA 0.796 56.990 56.287 -0.155 0.000 0.958 108 K CB 0.053 32.498 32.500 -0.093 0.000 0.766 108 K HN 0.220 nan 8.250 nan 0.000 0.474 109 Q N -1.052 118.699 119.800 -0.082 0.000 2.378 109 Q HA 0.035 4.374 4.340 -0.001 0.000 0.216 109 Q C 1.044 177.135 176.000 0.152 0.000 0.892 109 Q CA -0.050 55.780 55.803 0.044 0.000 0.931 109 Q CB 0.290 29.078 28.738 0.083 0.000 1.086 109 Q HN 0.227 nan 8.270 nan 0.000 0.528 110 Y N 2.038 122.348 120.300 0.017 0.000 2.030 110 Y HA -0.318 4.231 4.550 -0.001 0.000 0.272 110 Y C 1.866 177.771 175.900 0.007 0.000 1.185 110 Y CA 1.440 59.547 58.100 0.011 0.000 1.120 110 Y CB -0.848 37.615 38.460 0.006 0.000 0.955 110 Y HN 0.159 nan 8.280 nan 0.000 0.495 111 D N -1.025 119.481 120.400 0.176 0.000 2.123 111 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 111 D C 2.208 178.543 176.300 0.058 0.000 0.992 111 D CA 1.998 56.052 54.000 0.089 0.000 0.833 111 D CB -0.534 40.300 40.800 0.056 0.000 0.954 111 D HN 0.288 nan 8.370 nan 0.000 0.455 112 T N -0.195 114.395 114.554 0.061 0.000 2.708 112 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 112 T C 2.112 176.845 174.700 0.054 0.000 1.037 112 T CA 0.817 62.943 62.100 0.044 0.000 1.146 112 T CB -0.256 68.644 68.868 0.055 0.000 0.865 112 T HN -0.021 nan 8.240 nan 0.000 0.435 113 V N 1.040 121.002 119.914 0.081 0.000 2.488 113 V HA -0.067 4.052 4.120 -0.001 0.000 0.246 113 V C 2.501 178.619 176.094 0.039 0.000 1.046 113 V CA 1.553 63.895 62.300 0.071 0.000 1.053 113 V CB -0.468 31.406 31.823 0.085 0.000 0.679 113 V HN 0.410 nan 8.190 nan 0.000 0.458 114 E N 0.761 120.981 120.200 0.034 0.000 2.058 114 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 114 E C 2.175 178.779 176.600 0.008 0.000 0.997 114 E CA 2.287 58.692 56.400 0.008 0.000 0.801 114 E CB -0.479 29.226 29.700 0.008 0.000 0.746 114 E HN 0.554 nan 8.360 nan 0.000 0.450 115 T N 0.609 115.166 114.554 0.005 0.000 2.746 115 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 115 T C 1.778 176.472 174.700 -0.011 0.000 1.039 115 T CA 1.509 63.603 62.100 -0.011 0.000 1.142 115 T CB -0.262 68.578 68.868 -0.045 0.000 0.866 115 T HN 0.287 nan 8.240 nan 0.000 0.444 116 Q N 0.358 120.149 119.800 -0.015 0.000 2.061 116 Q HA -0.047 4.292 4.340 -0.001 0.000 0.204 116 Q C 2.406 178.449 176.000 0.072 0.000 0.984 116 Q CA 1.243 57.054 55.803 0.013 0.000 0.846 116 Q CB -0.413 28.391 28.738 0.109 0.000 0.902 116 Q HN 0.465 nan 8.270 nan 0.000 0.421 117 L N 0.079 121.319 121.223 0.029 0.000 2.017 117 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 117 L C 2.724 179.594 176.870 0.000 0.000 1.073 117 L CA 1.210 56.046 54.840 -0.008 0.000 0.745 117 L CB -0.425 41.617 42.059 -0.028 0.000 0.894 117 L HN 0.207 nan 8.230 nan 0.000 0.432 118 R N -0.212 120.299 120.500 0.019 0.000 2.083 118 R HA -0.255 4.084 4.340 -0.001 0.000 0.237 118 R C 2.433 178.762 176.300 0.049 0.000 1.137 118 R CA 2.086 58.199 56.100 0.021 0.000 0.951 118 R CB -0.487 29.828 30.300 0.025 0.000 0.851 118 R HN 0.232 nan 8.270 nan 0.000 0.434 119 F N 1.093 120.996 119.950 -0.078 0.000 2.120 119 F HA -0.272 4.254 4.527 -0.001 0.000 0.300 119 F C 2.118 177.902 175.800 -0.027 0.000 1.095 119 F CA 1.590 59.544 58.000 -0.077 0.000 1.249 119 F CB -0.094 38.800 39.000 -0.176 0.000 0.995 119 F HN 0.014 nan 8.300 nan 0.000 0.480 120 M N 0.309 119.865 119.600 -0.073 0.000 2.159 120 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 120 M C 2.388 178.650 176.300 -0.062 0.000 1.063 120 M CA 2.100 57.283 55.300 -0.194 0.000 1.110 120 M CB -2.050 30.353 32.600 -0.329 0.000 1.374 120 M HN 0.396 nan 8.290 nan 0.000 0.411 121 T N -0.973 113.547 114.554 -0.057 0.000 2.904 121 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 121 T C 1.402 176.069 174.700 -0.056 0.000 1.059 121 T CA 1.188 63.271 62.100 -0.029 0.000 1.137 121 T CB -0.475 68.371 68.868 -0.035 0.000 0.879 121 T HN 0.610 nan 8.240 nan 0.000 0.467 122 E N 1.265 121.410 120.200 -0.091 0.000 2.427 122 E HA -0.009 4.340 4.350 -0.001 0.000 0.196 122 E C 1.346 177.872 176.600 -0.124 0.000 1.028 122 E CA 0.380 56.722 56.400 -0.096 0.000 0.864 122 E CB -0.330 29.328 29.700 -0.069 0.000 0.813 122 E HN 0.472 nan 8.360 nan 0.000 0.514 123 N N 0.595 119.195 118.700 -0.166 0.000 2.314 123 N HA 0.030 4.769 4.740 -0.001 0.000 0.200 123 N C 0.745 176.162 175.510 -0.155 0.000 1.135 123 N CA 0.793 53.775 53.050 -0.113 0.000 0.835 123 N CB 1.216 39.646 38.487 -0.096 0.000 0.989 123 N HN 0.456 nan 8.380 nan 0.000 0.478 124 G N 0.464 109.165 108.800 -0.165 0.000 2.176 124 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.232 124 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.232 124 G C -0.089 174.589 174.900 -0.370 0.000 0.986 124 G CA -0.527 44.421 45.100 -0.253 0.000 0.643 124 G HN 0.231 nan 8.290 nan 0.000 0.522 125 F N 2.893 122.693 119.950 -0.249 0.000 2.456 125 F HA 0.524 5.050 4.527 -0.001 0.000 0.358 125 F C 1.511 177.203 175.800 -0.181 0.000 1.095 125 F CA 0.137 57.991 58.000 -0.244 0.000 1.216 125 F CB 1.176 39.984 39.000 -0.320 0.000 1.125 125 F HN 0.270 nan 8.300 nan 0.000 0.549 126 S N 4.372 120.071 115.700 -0.002 0.000 2.576 126 S HA 0.019 4.488 4.470 -0.001 0.000 0.272 126 S C 1.299 175.872 174.600 -0.045 0.000 1.352 126 S CA -0.879 57.301 58.200 -0.034 0.000 1.021 126 S CB 0.660 63.827 63.200 -0.054 0.000 0.887 126 S HN 0.804 nan 8.310 nan 0.000 0.542 127 L N 1.151 122.327 121.223 -0.078 0.000 2.043 127 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 127 L C 2.875 179.630 176.870 -0.192 0.000 1.075 127 L CA 2.341 57.114 54.840 -0.112 0.000 0.752 127 L CB -0.752 41.249 42.059 -0.097 0.000 0.891 127 L HN 0.980 nan 8.230 nan 0.000 0.432 128 R N -0.233 120.128 120.500 -0.232 0.000 2.070 128 R HA -0.194 4.145 4.340 -0.001 0.000 0.233 128 R C 1.888 177.808 176.300 -0.634 0.000 1.137 128 R CA 2.110 57.936 56.100 -0.456 0.000 0.945 128 R CB -0.135 29.955 30.300 -0.351 0.000 0.845 128 R HN 0.388 nan 8.270 nan 0.000 0.430 129 D N -0.659 119.567 120.400 -0.290 0.000 2.144 129 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 129 D C 1.746 177.951 176.300 -0.158 0.000 0.978 129 D CA 1.490 55.440 54.000 -0.083 0.000 0.833 129 D CB -0.571 40.317 40.800 0.146 0.000 0.961 129 D HN 0.519 nan 8.370 nan 0.000 0.470 130 G N 1.247 109.917 108.800 -0.217 0.000 2.442 130 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 130 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 130 G C 1.606 176.290 174.900 -0.359 0.000 1.141 130 G CA 0.254 45.079 45.100 -0.458 0.000 0.763 130 G HN 0.265 nan 8.290 nan 0.000 0.554 131 L N -0.788 120.272 121.223 -0.271 0.000 2.017 131 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 131 L C 2.688 179.519 176.870 -0.065 0.000 1.073 131 L CA 1.546 56.277 54.840 -0.182 0.000 0.745 131 L CB -0.377 41.557 42.059 -0.207 0.000 0.894 131 L HN 0.238 nan 8.230 nan 0.000 0.432 132 Y N 0.173 120.394 120.300 -0.131 0.000 2.224 132 Y HA -0.152 4.397 4.550 -0.002 0.000 0.289 132 Y C 2.736 178.506 175.900 -0.217 0.000 1.146 132 Y CA 0.661 58.711 58.100 -0.083 0.000 1.182 132 Y CB -1.361 37.122 38.460 0.039 0.000 0.983 132 Y HN 0.269 nan 8.280 nan 0.000 0.524 133 A N 0.203 122.776 122.820 -0.411 0.000 1.873 133 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 133 A C 2.357 179.672 177.584 -0.450 0.000 1.186 133 A CA 1.598 53.032 52.037 -1.005 0.000 0.616 133 A CB -1.090 17.076 19.000 -1.391 0.000 0.823 133 A HN 0.400 nan 8.150 nan 0.000 0.442 134 I N -0.104 120.280 120.570 -0.309 0.000 2.286 134 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 134 I C 2.625 178.655 176.117 -0.146 0.000 1.115 134 I CA 1.452 62.649 61.300 -0.172 0.000 1.392 134 I CB -0.122 37.802 38.000 -0.125 0.000 1.065 134 I HN 0.238 nan 8.210 nan 0.000 0.418 135 S N 0.484 116.092 115.700 -0.153 0.000 2.357 135 S HA -0.069 4.400 4.470 -0.001 0.000 0.221 135 S C 2.277 176.678 174.600 -0.332 0.000 1.031 135 S CA 1.089 59.106 58.200 -0.304 0.000 0.982 135 S CB -0.318 62.749 63.200 -0.222 0.000 0.853 135 S HN 0.520 nan 8.310 nan 0.000 0.458 136 A N 1.392 124.176 122.820 -0.059 0.000 1.883 136 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 136 A C 2.340 180.039 177.584 0.192 0.000 1.186 136 A CA 1.688 53.805 52.037 0.133 0.000 0.624 136 A CB -1.063 18.145 19.000 0.346 0.000 0.822 136 A HN 0.329 nan 8.150 nan 0.000 0.444 137 V N -0.229 119.768 119.914 0.139 0.000 2.287 137 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 137 V C 2.825 179.075 176.094 0.259 0.000 1.053 137 V CA 2.382 64.811 62.300 0.215 0.000 1.027 137 V CB -0.850 31.035 31.823 0.104 0.000 0.646 137 V HN 0.573 nan 8.190 nan 0.000 0.447 138 S N -1.309 114.458 115.700 0.111 0.000 2.356 138 S HA -0.233 4.236 4.470 -0.001 0.000 0.223 138 S C 1.786 176.596 174.600 0.351 0.000 1.032 138 S CA 1.836 60.134 58.200 0.164 0.000 1.005 138 S CB -0.442 62.755 63.200 -0.005 0.000 0.867 138 S HN 0.752 nan 8.310 nan 0.000 0.449 139 H N -0.996 118.214 119.070 0.234 0.000 2.357 139 H HA -0.057 4.498 4.556 -0.002 0.000 0.301 139 H C 2.053 177.525 175.328 0.240 0.000 1.082 139 H CA 1.338 57.514 56.048 0.213 0.000 1.342 139 H CB -0.188 29.682 29.762 0.181 0.000 1.389 139 H HN 0.376 nan 8.280 nan 0.000 0.511 140 F N 1.857 121.977 119.950 0.283 0.000 2.126 140 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 140 F C 2.184 178.150 175.800 0.277 0.000 1.096 140 F CA 1.707 59.848 58.000 0.234 0.000 1.255 140 F CB -0.610 38.506 39.000 0.193 0.000 0.997 140 F HN -0.061 nan 8.300 nan 0.000 0.479 141 T N 1.387 116.032 114.554 0.152 0.000 2.857 141 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 141 T C 2.027 176.645 174.700 -0.135 0.000 1.048 141 T CA 0.996 63.114 62.100 0.030 0.000 1.139 141 T CB -0.347 68.701 68.868 0.300 0.000 0.874 141 T HN 0.078 nan 8.240 nan 0.000 0.455 142 L N 1.479 122.708 121.223 0.009 0.000 2.012 142 L HA 0.019 4.358 4.340 -0.001 0.000 0.210 142 L C 2.828 179.655 176.870 -0.071 0.000 1.073 142 L CA 1.933 56.746 54.840 -0.045 0.000 0.748 142 L CB -1.758 40.366 42.059 0.107 0.000 0.891 142 L HN 0.365 nan 8.230 nan 0.000 0.431 143 G N -1.048 107.733 108.800 -0.031 0.000 2.421 143 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 143 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 143 G C 1.728 176.572 174.900 -0.094 0.000 1.171 143 G CA 1.052 46.132 45.100 -0.033 0.000 0.775 143 G HN 0.511 nan 8.290 nan 0.000 0.543 144 A N 0.044 122.747 122.820 -0.194 0.000 1.883 144 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 144 A C 2.620 180.086 177.584 -0.196 0.000 1.186 144 A CA 2.088 54.002 52.037 -0.205 0.000 0.624 144 A CB -0.704 18.109 19.000 -0.313 0.000 0.822 144 A HN 0.292 nan 8.150 nan 0.000 0.444 145 V N -0.190 119.572 119.914 -0.252 0.000 2.379 145 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 145 V C 2.479 178.488 176.094 -0.142 0.000 1.044 145 V CA 1.448 63.606 62.300 -0.236 0.000 1.036 145 V CB -0.718 30.917 31.823 -0.313 0.000 0.664 145 V HN 0.457 nan 8.190 nan 0.000 0.453 146 L N -0.011 121.146 121.223 -0.110 0.000 2.012 146 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 146 L C 2.602 179.453 176.870 -0.033 0.000 1.073 146 L CA 1.867 56.672 54.840 -0.058 0.000 0.748 146 L CB -1.367 40.672 42.059 -0.034 0.000 0.891 146 L HN 0.398 nan 8.230 nan 0.000 0.431 147 E N -0.900 119.279 120.200 -0.035 0.000 2.106 147 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 147 E C 2.022 178.632 176.600 0.017 0.000 0.984 147 E CA 0.857 57.252 56.400 -0.008 0.000 0.806 147 E CB 0.050 29.737 29.700 -0.022 0.000 0.750 147 E HN 0.601 nan 8.360 nan 0.000 0.458 148 Q N 0.742 120.532 119.800 -0.016 0.000 2.046 148 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 148 Q C 2.069 178.079 176.000 0.018 0.000 0.975 148 Q CA 1.294 57.098 55.803 0.002 0.000 0.836 148 Q CB 0.078 28.783 28.738 -0.056 0.000 0.896 148 Q HN 0.261 nan 8.270 nan 0.000 0.428 149 Q N -0.326 119.460 119.800 -0.022 0.000 2.172 149 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 149 Q C 1.710 177.706 176.000 -0.007 0.000 0.964 149 Q CA 1.307 57.095 55.803 -0.026 0.000 0.855 149 Q CB 0.170 28.880 28.738 -0.045 0.000 0.918 149 Q HN 0.283 nan 8.270 nan 0.000 0.444 150 E N -0.307 119.901 120.200 0.014 0.000 2.170 150 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 150 E C 1.616 178.238 176.600 0.038 0.000 0.981 150 E CA 0.777 57.188 56.400 0.018 0.000 0.830 150 E CB 0.017 29.730 29.700 0.022 0.000 0.775 150 E HN 0.350 nan 8.360 nan 0.000 0.470 151 H N -0.802 118.254 119.070 -0.023 0.000 2.387 151 H HA -0.017 4.538 4.556 -0.001 0.000 0.299 151 H C 1.706 177.023 175.328 -0.020 0.000 1.090 151 H CA 2.230 58.266 56.048 -0.019 0.000 1.332 151 H CB -0.222 29.529 29.762 -0.019 0.000 1.386 151 H HN 0.092 nan 8.280 nan 0.000 0.516 152 T N 0.123 114.598 114.554 -0.131 0.000 2.812 152 T HA -0.041 4.308 4.350 -0.001 0.000 0.264 152 T C 2.218 176.836 174.700 -0.136 0.000 1.042 152 T CA 1.113 63.112 62.100 -0.169 0.000 1.140 152 T CB -0.625 68.201 68.868 -0.071 0.000 0.870 152 T HN 0.546 nan 8.240 nan 0.000 0.445 153 A N 1.626 124.396 122.820 -0.084 0.000 1.865 153 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 153 A C 2.617 180.155 177.584 -0.075 0.000 1.191 153 A CA 2.012 54.012 52.037 -0.062 0.000 0.623 153 A CB -1.169 17.810 19.000 -0.034 0.000 0.826 153 A HN 0.509 nan 8.150 nan 0.000 0.444 154 A N -1.067 121.702 122.820 -0.085 0.000 2.015 154 A HA 0.030 4.349 4.320 -0.001 0.000 0.219 154 A C 1.999 179.516 177.584 -0.112 0.000 1.163 154 A CA 1.504 53.496 52.037 -0.074 0.000 0.646 154 A CB -0.574 18.405 19.000 -0.035 0.000 0.806 154 A HN 0.503 nan 8.150 nan 0.000 0.448 155 L N 0.656 121.753 121.223 -0.210 0.000 2.103 155 L HA -0.258 4.081 4.340 -0.001 0.000 0.215 155 L C 2.860 179.665 176.870 -0.108 0.000 1.080 155 L CA 2.759 57.472 54.840 -0.212 0.000 0.764 155 L CB -0.847 41.058 42.059 -0.258 0.000 0.890 155 L HN 0.655 nan 8.230 nan 0.000 0.435 156 T N -5.000 109.503 114.554 -0.085 0.000 2.915 156 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 156 T C 1.263 175.940 174.700 -0.039 0.000 1.071 156 T CA 1.297 63.365 62.100 -0.054 0.000 1.132 156 T CB -0.330 68.511 68.868 -0.046 0.000 0.878 156 T HN 0.373 nan 8.240 nan 0.000 0.479 157 D N 0.580 120.958 120.400 -0.038 0.000 2.395 157 D HA 0.179 4.818 4.640 -0.001 0.000 0.213 157 D C 0.623 176.913 176.300 -0.017 0.000 1.110 157 D CA -0.110 53.876 54.000 -0.023 0.000 0.835 157 D CB 0.642 41.431 40.800 -0.019 0.000 0.965 157 D HN 0.367 nan 8.370 nan 0.000 0.505 158 R N 1.184 121.672 120.500 -0.020 0.000 2.674 158 R HA 0.296 4.635 4.340 -0.001 0.000 0.266 158 R C -1.325 174.972 176.300 -0.006 0.000 1.016 158 R CA -1.217 54.878 56.100 -0.008 0.000 1.062 158 R CB 0.765 31.064 30.300 -0.002 0.000 1.142 158 R HN -0.126 nan 8.270 nan 0.000 0.517 159 P HA 0.049 nan 4.420 nan 0.000 0.233 159 P C -0.453 176.850 177.300 0.005 0.000 1.167 159 P CA 0.479 63.580 63.100 0.002 0.000 0.770 159 P CB 0.285 31.988 31.700 0.004 0.000 0.837 160 A N 0.243 123.069 122.820 0.010 0.000 2.348 160 A HA 0.139 4.458 4.320 -0.001 0.000 0.653 160 A C 0.639 178.236 177.584 0.022 0.000 0.215 160 A CA -0.348 51.700 52.037 0.018 0.000 0.165 160 A CB -1.999 17.006 19.000 0.008 0.000 3.786 160 A HN 0.702 nan 8.150 nan 0.000 0.522 161 A N 4.324 127.163 122.820 0.032 0.000 1.974 161 A HA 0.195 4.514 4.320 -0.001 0.000 0.334 161 A C -0.302 177.292 177.584 0.016 0.000 0.961 161 A CA 0.968 53.020 52.037 0.024 0.000 1.475 161 A CB -0.814 18.203 19.000 0.028 0.000 0.658 161 A HN 1.115 nan 8.150 nan 0.000 0.271 162 P HA -0.040 nan 4.420 nan 0.000 0.244 162 P C 0.831 178.135 177.300 0.007 0.000 1.211 162 P CA 0.619 63.724 63.100 0.008 0.000 0.760 162 P CB 0.049 31.753 31.700 0.007 0.000 0.961 163 D N -0.221 120.183 120.400 0.007 0.000 3.452 163 D HA -0.324 4.315 4.640 -0.001 0.000 0.164 163 D C 1.192 177.495 176.300 0.004 0.000 1.074 163 D CA 1.883 55.886 54.000 0.005 0.000 1.069 163 D CB -0.857 39.946 40.800 0.005 0.000 0.527 163 D HN 0.189 nan 8.370 nan 0.000 0.558 164 E N -0.641 119.561 120.200 0.003 0.000 4.001 164 E HA -0.374 3.975 4.350 -0.001 0.000 0.234 164 E C 1.063 177.664 176.600 0.002 0.000 1.285 164 E CA 2.337 58.739 56.400 0.002 0.000 2.099 164 E CB -1.430 28.272 29.700 0.002 0.000 1.843 164 E HN 0.637 nan 8.360 nan 0.000 0.275 165 N N 2.091 120.792 118.700 0.002 0.000 2.567 165 N HA -0.055 4.684 4.740 -0.001 0.000 0.195 165 N C -0.095 175.416 175.510 0.002 0.000 1.242 165 N CA 0.328 53.379 53.050 0.002 0.000 0.884 165 N CB -0.104 38.384 38.487 0.002 0.000 1.007 165 N HN 0.130 nan 8.380 nan 0.000 0.450 166 L N 2.620 123.845 121.223 0.002 0.000 2.360 166 L HA 0.349 4.688 4.340 -0.001 0.000 0.276 166 L C -1.971 174.899 176.870 0.000 0.000 1.121 166 L CA -1.801 53.040 54.840 0.001 0.000 0.845 166 L CB 0.418 42.478 42.059 0.002 0.000 1.143 166 L HN 0.107 nan 8.230 nan 0.000 0.452 167 P HA 0.262 nan 4.420 nan 0.000 0.274 167 P C -2.390 174.909 177.300 -0.002 0.000 1.237 167 P CA -1.434 61.665 63.100 -0.001 0.000 0.793 167 P CB 0.181 31.880 31.700 -0.001 0.000 0.977 168 P HA -0.107 nan 4.420 nan 0.000 0.216 168 P C 1.634 178.932 177.300 -0.004 0.000 1.153 168 P CA 1.086 64.185 63.100 -0.003 0.000 0.848 168 P CB -0.040 31.658 31.700 -0.003 0.000 0.787 169 L N -0.871 120.349 121.223 -0.004 0.000 2.005 169 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 169 L C 2.594 179.460 176.870 -0.007 0.000 1.072 169 L CA 1.385 56.221 54.840 -0.006 0.000 0.744 169 L CB -2.230 39.826 42.059 -0.006 0.000 0.895 169 L HN -0.066 nan 8.230 nan 0.000 0.433 170 L N 0.205 121.424 121.223 -0.006 0.000 2.013 170 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 170 L C 2.832 179.697 176.870 -0.008 0.000 1.073 170 L CA 2.106 56.941 54.840 -0.008 0.000 0.753 170 L CB -0.757 41.299 42.059 -0.006 0.000 0.890 170 L HN 0.347 nan 8.230 nan 0.000 0.432 171 R N -0.304 120.193 120.500 -0.005 0.000 2.094 171 R HA -0.273 4.066 4.340 -0.001 0.000 0.239 171 R C 2.356 178.653 176.300 -0.005 0.000 1.137 171 R CA 2.228 58.325 56.100 -0.004 0.000 0.943 171 R CB -0.612 29.687 30.300 -0.002 0.000 0.850 171 R HN 0.669 nan 8.270 nan 0.000 0.433 172 E N -0.246 119.950 120.200 -0.006 0.000 2.106 172 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 172 E C 1.845 178.439 176.600 -0.011 0.000 0.984 172 E CA 1.071 57.467 56.400 -0.008 0.000 0.806 172 E CB -0.162 29.533 29.700 -0.008 0.000 0.750 172 E HN 0.520 nan 8.360 nan 0.000 0.458 173 A N 1.262 124.075 122.820 -0.012 0.000 1.892 173 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 173 A C 2.213 179.786 177.584 -0.019 0.000 1.188 173 A CA 1.471 53.498 52.037 -0.016 0.000 0.631 173 A CB -0.703 18.288 19.000 -0.016 0.000 0.822 173 A HN 0.352 nan 8.150 nan 0.000 0.447 174 L N -1.288 119.924 121.223 -0.017 0.000 2.072 174 L HA -0.207 4.132 4.340 -0.001 0.000 0.205 174 L C 2.869 179.732 176.870 -0.012 0.000 1.079 174 L CA 1.332 56.160 54.840 -0.021 0.000 0.752 174 L CB -0.739 41.310 42.059 -0.018 0.000 0.906 174 L HN 0.488 nan 8.230 nan 0.000 0.436 175 Q N 0.232 120.028 119.800 -0.006 0.000 2.096 175 Q HA -0.260 4.079 4.340 -0.001 0.000 0.208 175 Q C 2.248 178.245 176.000 -0.005 0.000 0.993 175 Q CA 1.839 57.640 55.803 -0.002 0.000 0.862 175 Q CB -0.231 28.506 28.738 -0.002 0.000 0.915 175 Q HN 0.533 nan 8.270 nan 0.000 0.416 176 I N -0.540 120.024 120.570 -0.010 0.000 2.286 176 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 176 I C 2.320 178.430 176.117 -0.011 0.000 1.104 176 I CA 0.651 61.944 61.300 -0.012 0.000 1.397 176 I CB -0.096 37.893 38.000 -0.019 0.000 1.072 176 I HN 0.269 nan 8.210 nan 0.000 0.417 177 M N 0.600 120.190 119.600 -0.017 0.000 2.159 177 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 177 M C 0.875 177.168 176.300 -0.012 0.000 1.063 177 M CA 1.851 57.139 55.300 -0.020 0.000 1.110 177 M CB -0.304 32.271 32.600 -0.042 0.000 1.374 177 M HN 0.059 nan 8.290 nan 0.000 0.411 178 D N -1.068 119.329 120.400 -0.005 0.000 2.395 178 D HA 0.118 4.757 4.640 -0.001 0.000 0.226 178 D C 1.746 178.053 176.300 0.012 0.000 1.146 178 D CA 0.635 54.643 54.000 0.013 0.000 0.830 178 D CB -0.272 40.546 40.800 0.029 0.000 0.958 178 D HN 0.471 nan 8.370 nan 0.000 0.501 179 S N 0.230 115.933 115.700 0.006 0.000 2.383 179 S HA -0.103 4.367 4.470 -0.001 0.000 0.227 179 S C 0.796 175.400 174.600 0.007 0.000 1.026 179 S CA 0.644 58.847 58.200 0.005 0.000 0.981 179 S CB 0.109 63.310 63.200 0.002 0.000 0.818 179 S HN 0.310 nan 8.310 nan 0.000 0.472 180 D N 0.374 120.779 120.400 0.009 0.000 2.781 180 D HA 0.135 4.774 4.640 -0.001 0.000 0.295 180 D C -0.498 175.807 176.300 0.008 0.000 1.143 180 D CA -0.196 53.810 54.000 0.009 0.000 1.076 180 D CB 0.165 40.973 40.800 0.013 0.000 1.444 180 D HN 0.153 nan 8.370 nan 0.000 0.567 181 D N -1.278 119.123 120.400 0.001 0.000 2.358 181 D HA 0.108 4.747 4.640 -0.001 0.000 0.241 181 D C 1.323 177.617 176.300 -0.009 0.000 1.094 181 D CA 0.704 54.699 54.000 -0.008 0.000 0.907 181 D CB -0.517 40.266 40.800 -0.029 0.000 0.893 181 D HN 0.862 nan 8.370 nan 0.000 0.528 182 G N 1.112 109.918 108.800 0.010 0.000 2.157 182 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.248 182 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.248 182 G C 0.701 175.647 174.900 0.077 0.000 0.979 182 G CA 0.396 45.514 45.100 0.030 0.000 0.650 182 G HN 0.456 nan 8.290 nan 0.000 0.529 183 E N 0.060 120.300 120.200 0.066 0.000 2.051 183 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 183 E C 2.519 179.232 176.600 0.189 0.000 0.991 183 E CA 1.620 58.095 56.400 0.127 0.000 0.799 183 E CB -0.146 29.599 29.700 0.075 0.000 0.748 183 E HN 0.773 nan 8.360 nan 0.000 0.449 184 Q N 0.136 120.010 119.800 0.123 0.000 2.030 184 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 184 Q C 2.337 178.428 176.000 0.151 0.000 0.986 184 Q CA 1.373 57.245 55.803 0.116 0.000 0.843 184 Q CB -0.358 28.416 28.738 0.060 0.000 0.904 184 Q HN 0.284 nan 8.270 nan 0.000 0.420 185 A N 1.266 124.169 122.820 0.138 0.000 1.917 185 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 185 A C 1.953 179.706 177.584 0.282 0.000 1.182 185 A CA 1.596 53.732 52.037 0.164 0.000 0.633 185 A CB -0.879 18.197 19.000 0.127 0.000 0.819 185 A HN 0.459 nan 8.150 nan 0.000 0.448 186 F N 0.398 120.440 119.950 0.154 0.000 2.113 186 F HA -0.089 4.437 4.527 -0.001 0.000 0.297 186 F C 1.873 177.850 175.800 0.294 0.000 1.103 186 F CA 1.675 59.806 58.000 0.217 0.000 1.248 186 F CB -0.279 38.743 39.000 0.037 0.000 0.999 186 F HN 0.132 nan 8.300 nan 0.000 0.475 187 L N -0.595 120.686 121.223 0.098 0.000 2.093 187 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 187 L C 2.492 179.347 176.870 -0.024 0.000 1.085 187 L CA 1.692 56.515 54.840 -0.027 0.000 0.755 187 L CB -0.939 41.184 42.059 0.107 0.000 0.904 187 L HN 0.257 nan 8.230 nan 0.000 0.435 188 H N -0.182 118.873 119.070 -0.024 0.000 2.326 188 H HA -0.099 4.456 4.556 -0.002 0.000 0.301 188 H C 2.151 177.429 175.328 -0.083 0.000 1.081 188 H CA 1.683 57.710 56.048 -0.036 0.000 1.334 188 H CB -0.157 29.606 29.762 0.001 0.000 1.385 188 H HN 0.215 nan 8.280 nan 0.000 0.504 189 G N 0.601 109.439 108.800 0.062 0.000 2.440 189 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 189 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 189 G C 1.663 176.306 174.900 -0.428 0.000 1.154 189 G CA 0.958 45.958 45.100 -0.167 0.000 0.767 189 G HN 0.415 nan 8.290 nan 0.000 0.552 190 L N 0.645 121.662 121.223 -0.344 0.000 2.042 190 L HA -0.036 4.303 4.340 -0.001 0.000 0.210 190 L C 2.563 179.296 176.870 -0.228 0.000 1.076 190 L CA 1.930 56.573 54.840 -0.328 0.000 0.749 190 L CB -0.439 41.387 42.059 -0.388 0.000 0.893 190 L HN 0.141 nan 8.230 nan 0.000 0.432 191 E N -0.621 119.447 120.200 -0.220 0.000 2.072 191 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 191 E C 2.269 178.760 176.600 -0.183 0.000 0.985 191 E CA 1.271 57.559 56.400 -0.185 0.000 0.801 191 E CB -0.361 29.207 29.700 -0.220 0.000 0.750 191 E HN 0.502 nan 8.360 nan 0.000 0.452 192 S N 1.436 116.992 115.700 -0.240 0.000 2.353 192 S HA -0.140 4.329 4.470 -0.001 0.000 0.222 192 S C 2.118 176.614 174.600 -0.175 0.000 1.035 192 S CA 0.846 58.923 58.200 -0.204 0.000 1.025 192 S CB -0.403 62.672 63.200 -0.208 0.000 0.902 192 S HN 0.196 nan 8.310 nan 0.000 0.440 193 L N 0.662 121.758 121.223 -0.211 0.000 2.013 193 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 193 L C 2.237 179.150 176.870 0.070 0.000 1.073 193 L CA 1.533 56.291 54.840 -0.136 0.000 0.753 193 L CB -0.457 41.536 42.059 -0.110 0.000 0.890 193 L HN 0.331 nan 8.230 nan 0.000 0.432 194 I N -0.995 119.650 120.570 0.124 0.000 2.252 194 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 194 I C 2.708 178.979 176.117 0.255 0.000 1.102 194 I CA 0.871 62.340 61.300 0.281 0.000 1.385 194 I CB -0.226 37.840 38.000 0.110 0.000 1.064 194 I HN 0.206 nan 8.210 nan 0.000 0.414 195 R N 1.461 122.005 120.500 0.074 0.000 2.073 195 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 195 R C 2.186 178.526 176.300 0.068 0.000 1.134 195 R CA 1.856 57.984 56.100 0.047 0.000 0.952 195 R CB -1.377 28.904 30.300 -0.031 0.000 0.850 195 R HN 0.334 nan 8.270 nan 0.000 0.433 196 G N -0.514 108.272 108.800 -0.024 0.000 2.476 196 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 196 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 196 G C 1.229 176.070 174.900 -0.098 0.000 1.164 196 G CA 0.962 45.988 45.100 -0.122 0.000 0.768 196 G HN 0.333 nan 8.290 nan 0.000 0.560 197 F N 0.936 120.992 119.950 0.176 0.000 2.134 197 F HA 0.010 4.536 4.527 -0.001 0.000 0.299 197 F C 2.544 178.534 175.800 0.316 0.000 1.097 197 F CA 1.383 59.529 58.000 0.244 0.000 1.264 197 F CB -0.456 38.714 39.000 0.284 0.000 1.001 197 F HN 0.272 nan 8.300 nan 0.000 0.479 198 E N 0.566 121.140 120.200 0.623 0.000 2.077 198 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 198 E C 2.347 179.095 176.600 0.246 0.000 0.989 198 E CA 1.727 58.444 56.400 0.528 0.000 0.800 198 E CB -0.161 29.757 29.700 0.364 0.000 0.746 198 E HN 0.296 nan 8.360 nan 0.000 0.452 199 V N -0.288 119.714 119.914 0.147 0.000 2.626 199 V HA -0.185 3.934 4.120 -0.001 0.000 0.252 199 V C 2.260 178.389 176.094 0.059 0.000 1.067 199 V CA 1.712 64.056 62.300 0.073 0.000 1.081 199 V CB -0.147 31.694 31.823 0.029 0.000 0.686 199 V HN 0.244 nan 8.190 nan 0.000 0.468 200 Q N 0.083 119.931 119.800 0.081 0.000 1.990 200 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 200 Q C 2.300 178.316 176.000 0.027 0.000 0.980 200 Q CA 2.300 58.143 55.803 0.067 0.000 0.832 200 Q CB -0.451 28.362 28.738 0.125 0.000 0.897 200 Q HN 0.720 nan 8.270 nan 0.000 0.427 201 L N 0.750 121.973 121.223 0.000 0.000 1.976 201 L HA -0.261 4.079 4.340 -0.001 0.000 0.223 201 L C 2.256 179.067 176.870 -0.098 0.000 1.081 201 L CA 2.488 57.217 54.840 -0.186 0.000 0.784 201 L CB -0.848 41.021 42.059 -0.316 0.000 0.896 201 L HN 0.426 nan 8.230 nan 0.000 0.438 202 T N -3.544 111.002 114.554 -0.015 0.000 3.160 202 T HA 0.150 4.500 4.350 -0.001 0.000 0.257 202 T C 1.476 176.171 174.700 -0.008 0.000 1.147 202 T CA 0.529 62.626 62.100 -0.006 0.000 1.064 202 T CB 0.056 68.943 68.868 0.031 0.000 0.949 202 T HN 0.398 nan 8.240 nan 0.000 0.526 203 A N 1.297 124.112 122.820 -0.009 0.000 1.929 203 A HA 0.333 4.652 4.320 -0.001 0.000 0.216 203 A C 1.682 179.255 177.584 -0.018 0.000 1.176 203 A CA 0.707 52.739 52.037 -0.008 0.000 0.628 203 A CB -0.353 18.647 19.000 -0.001 0.000 0.816 203 A HN 0.516 nan 8.150 nan 0.000 0.444 204 L N -3.140 118.063 121.223 -0.034 0.000 5.895 204 L HA -0.269 4.070 4.340 -0.001 0.000 0.053 204 L C 1.166 178.020 176.870 -0.026 0.000 2.741 204 L CA 1.572 56.388 54.840 -0.040 0.000 1.500 204 L CB -1.214 40.823 42.059 -0.037 0.000 2.928 204 L HN 0.348 nan 8.230 nan 0.000 1.023 205 L N 0.780 121.991 121.223 -0.020 0.000 2.728 205 L HA 0.197 4.537 4.340 -0.001 0.000 0.238 205 L C 1.030 177.895 176.870 -0.009 0.000 1.143 205 L CA 0.416 55.249 54.840 -0.013 0.000 0.937 205 L CB 0.352 42.404 42.059 -0.013 0.000 1.225 205 L HN 0.479 nan 8.230 nan 0.000 0.507 206 Q N 0.207 120.002 119.800 -0.009 0.000 2.417 206 Q HA 0.264 4.603 4.340 -0.001 0.000 0.241 206 Q C -0.212 175.786 176.000 -0.003 0.000 1.008 206 Q CA -0.176 55.624 55.803 -0.006 0.000 0.901 206 Q CB 1.781 30.516 28.738 -0.006 0.000 1.259 206 Q HN 0.157 nan 8.270 nan 0.000 0.489 207 I N 2.337 122.906 120.570 -0.003 0.000 2.396 207 I HA 0.093 4.262 4.170 -0.001 0.000 0.289 207 I C 0.167 176.283 176.117 -0.002 0.000 1.056 207 I CA -0.318 60.981 61.300 -0.001 0.000 1.365 207 I CB 0.437 38.436 38.000 -0.001 0.000 1.407 207 I HN 0.309 nan 8.210 nan 0.000 0.509 208 V N 0.000 119.913 119.914 -0.002 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 208 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556