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 2xgc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLDKSKVIN SALELLNEVG IEGLTTRKLA QKLGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISWVSHFT LGAVLEQQEH DATA SEQUENCE XXXXXXXXXX XXXXLPPLLR EALQIMDSDD GEQAFLHGLE SIIRGIEVQL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.580 174.600 -0.033 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 R N 0.449 120.923 120.500 -0.042 0.000 2.673 3 R HA 0.563 4.902 4.340 -0.001 0.000 0.281 3 R C -0.549 175.692 176.300 -0.099 0.000 0.991 3 R CA -0.547 55.517 56.100 -0.060 0.000 0.896 3 R CB 1.362 31.636 30.300 -0.043 0.000 1.201 3 R HN 0.073 nan 8.270 nan 0.000 0.457 4 L N 1.403 122.527 121.223 -0.165 0.000 2.910 4 L HA 0.237 4.576 4.340 -0.001 0.000 0.252 4 L C -0.488 176.210 176.870 -0.287 0.000 1.195 4 L CA -0.254 54.392 54.840 -0.323 0.000 1.003 4 L CB 0.202 41.881 42.059 -0.633 0.000 1.328 4 L HN 0.530 nan 8.230 nan 0.000 0.540 5 D N 1.141 121.472 120.400 -0.115 0.000 2.506 5 D HA -0.098 4.542 4.640 -0.001 0.000 0.234 5 D C 1.173 177.458 176.300 -0.024 0.000 1.143 5 D CA 0.332 54.313 54.000 -0.031 0.000 0.871 5 D CB 1.096 41.890 40.800 -0.011 0.000 1.190 5 D HN 0.034 nan 8.370 nan 0.000 0.459 6 K N 1.209 121.622 120.400 0.022 0.000 2.044 6 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 6 K C 1.781 178.383 176.600 0.004 0.000 1.049 6 K CA 1.850 58.152 56.287 0.025 0.000 0.927 6 K CB -0.034 32.491 32.500 0.042 0.000 0.713 6 K HN 0.454 nan 8.250 nan 0.000 0.443 7 S N 0.605 116.307 115.700 0.004 0.000 2.399 7 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 7 S C 1.674 176.269 174.600 -0.007 0.000 1.022 7 S CA 1.034 59.234 58.200 -0.000 0.000 0.983 7 S CB -0.181 63.022 63.200 0.003 0.000 0.803 7 S HN 0.322 nan 8.310 nan 0.000 0.480 8 K N 0.860 121.251 120.400 -0.015 0.000 2.186 8 K HA 0.149 4.469 4.320 -0.001 0.000 0.202 8 K C 2.181 178.765 176.600 -0.026 0.000 1.052 8 K CA 0.902 57.176 56.287 -0.020 0.000 0.965 8 K CB -0.519 31.965 32.500 -0.028 0.000 0.746 8 K HN 0.310 nan 8.250 nan 0.000 0.457 9 V N 2.307 122.200 119.914 -0.035 0.000 2.287 9 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 9 V C 2.320 178.401 176.094 -0.022 0.000 1.053 9 V CA 1.681 63.963 62.300 -0.030 0.000 1.027 9 V CB -0.429 31.378 31.823 -0.026 0.000 0.646 9 V HN 0.218 nan 8.190 nan 0.000 0.447 10 I N 0.275 120.832 120.570 -0.022 0.000 2.202 10 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 10 I C 2.389 178.481 176.117 -0.042 0.000 1.091 10 I CA 1.503 62.783 61.300 -0.034 0.000 1.368 10 I CB -0.583 37.399 38.000 -0.030 0.000 1.058 10 I HN 0.335 nan 8.210 nan 0.000 0.410 11 N N 0.414 119.101 118.700 -0.022 0.000 2.061 11 N HA -0.211 4.528 4.740 -0.001 0.000 0.193 11 N C 1.996 177.502 175.510 -0.006 0.000 1.030 11 N CA 1.694 54.740 53.050 -0.007 0.000 0.856 11 N CB -0.551 37.943 38.487 0.011 0.000 1.023 11 N HN 0.171 nan 8.380 nan 0.000 0.424 12 S N -0.253 115.442 115.700 -0.009 0.000 2.383 12 S HA 0.039 4.508 4.470 -0.001 0.000 0.227 12 S C 1.869 176.463 174.600 -0.010 0.000 1.026 12 S CA 1.084 59.281 58.200 -0.005 0.000 0.981 12 S CB -0.257 62.938 63.200 -0.008 0.000 0.818 12 S HN 0.439 nan 8.310 nan 0.000 0.472 13 A N 0.944 123.749 122.820 -0.024 0.000 1.968 13 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 13 A C 1.975 179.527 177.584 -0.054 0.000 1.169 13 A CA 0.927 52.945 52.037 -0.032 0.000 0.638 13 A CB -0.516 18.463 19.000 -0.035 0.000 0.812 13 A HN 0.484 nan 8.150 nan 0.000 0.446 14 L N -0.109 121.060 121.223 -0.089 0.000 2.056 14 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 14 L C 2.303 179.172 176.870 -0.003 0.000 1.078 14 L CA 2.158 56.901 54.840 -0.161 0.000 0.749 14 L CB -1.218 40.651 42.059 -0.317 0.000 0.901 14 L HN 0.617 nan 8.230 nan 0.000 0.433 15 E N -0.679 119.541 120.200 0.032 0.000 2.070 15 E HA -0.287 4.063 4.350 -0.001 0.000 0.197 15 E C 2.200 178.824 176.600 0.039 0.000 1.004 15 E CA 1.503 57.937 56.400 0.057 0.000 0.805 15 E CB -0.147 29.577 29.700 0.040 0.000 0.744 15 E HN 0.242 nan 8.360 nan 0.000 0.451 16 L N 0.698 121.932 121.223 0.017 0.000 2.056 16 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 16 L C 2.263 179.141 176.870 0.014 0.000 1.078 16 L CA 1.419 56.266 54.840 0.012 0.000 0.749 16 L CB -0.750 41.311 42.059 0.004 0.000 0.901 16 L HN 0.309 nan 8.230 nan 0.000 0.433 17 L N 0.007 121.235 121.223 0.008 0.000 2.079 17 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 17 L C 2.190 179.083 176.870 0.038 0.000 1.081 17 L CA 1.799 56.646 54.840 0.011 0.000 0.752 17 L CB -0.994 41.058 42.059 -0.012 0.000 0.896 17 L HN 0.363 nan 8.230 nan 0.000 0.433 18 N N -0.039 118.702 118.700 0.069 0.000 2.188 18 N HA -0.167 4.573 4.740 -0.001 0.000 0.184 18 N C 1.715 177.245 175.510 0.034 0.000 1.018 18 N CA 1.564 54.655 53.050 0.068 0.000 0.858 18 N CB -0.105 38.439 38.487 0.094 0.000 0.989 18 N HN 0.592 nan 8.380 nan 0.000 0.426 19 E N -0.152 120.064 120.200 0.027 0.000 2.107 19 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 19 E C 1.532 178.137 176.600 0.008 0.000 0.982 19 E CA 1.278 57.687 56.400 0.015 0.000 0.809 19 E CB 0.287 29.995 29.700 0.014 0.000 0.756 19 E HN 0.339 nan 8.360 nan 0.000 0.459 20 V N -4.012 115.907 119.914 0.008 0.000 3.451 20 V HA 0.455 4.574 4.120 -0.001 0.000 0.288 20 V C 0.661 176.754 176.094 -0.002 0.000 1.502 20 V CA 0.084 62.385 62.300 0.001 0.000 1.026 20 V CB 0.170 31.994 31.823 0.002 0.000 0.840 20 V HN 0.231 nan 8.190 nan 0.000 0.437 21 G N 0.646 109.446 108.800 0.001 0.000 2.829 21 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.628 21 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.628 21 G C 0.312 175.208 174.900 -0.006 0.000 1.412 21 G CA 0.086 45.184 45.100 -0.004 0.000 0.864 21 G HN 0.534 nan 8.290 nan 0.000 0.544 22 I N 0.041 120.606 120.570 -0.009 0.000 2.315 22 I HA -0.081 4.088 4.170 -0.001 0.000 0.248 22 I C 2.562 178.673 176.117 -0.010 0.000 1.117 22 I CA 1.898 63.192 61.300 -0.010 0.000 1.404 22 I CB -0.172 37.821 38.000 -0.011 0.000 1.071 22 I HN 0.692 nan 8.210 nan 0.000 0.419 23 E N 0.592 120.785 120.200 -0.012 0.000 2.031 23 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 23 E C 2.001 178.597 176.600 -0.007 0.000 0.994 23 E CA 1.602 57.995 56.400 -0.011 0.000 0.800 23 E CB -0.508 29.183 29.700 -0.014 0.000 0.752 23 E HN 0.602 nan 8.360 nan 0.000 0.447 24 G N 1.020 109.816 108.800 -0.007 0.000 2.744 24 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.211 24 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.211 24 G C 0.791 175.690 174.900 -0.001 0.000 1.143 24 G CA -0.269 44.828 45.100 -0.004 0.000 0.788 24 G HN 0.126 nan 8.290 nan 0.000 0.534 25 L N 2.547 123.770 121.223 -0.001 0.000 2.360 25 L HA 0.555 4.895 4.340 -0.001 0.000 0.276 25 L C 0.251 177.124 176.870 0.004 0.000 1.121 25 L CA -0.025 54.815 54.840 0.000 0.000 0.845 25 L CB 1.071 43.127 42.059 -0.004 0.000 1.143 25 L HN 0.103 nan 8.230 nan 0.000 0.452 26 T N -0.937 113.622 114.554 0.009 0.000 2.883 26 T HA 0.292 4.641 4.350 -0.001 0.000 0.301 26 T C 0.938 175.652 174.700 0.023 0.000 1.158 26 T CA -0.088 62.021 62.100 0.015 0.000 1.007 26 T CB 1.367 70.245 68.868 0.016 0.000 1.186 26 T HN 0.648 nan 8.240 nan 0.000 0.499 27 T N -0.614 113.960 114.554 0.033 0.000 2.833 27 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 27 T C 1.826 176.554 174.700 0.048 0.000 1.054 27 T CA 1.105 63.233 62.100 0.048 0.000 1.135 27 T CB -0.412 68.499 68.868 0.071 0.000 0.869 27 T HN 0.721 nan 8.240 nan 0.000 0.466 28 R N 1.381 121.905 120.500 0.040 0.000 2.096 28 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 28 R C 2.292 178.608 176.300 0.026 0.000 1.127 28 R CA 1.122 57.243 56.100 0.034 0.000 0.968 28 R CB -0.045 30.270 30.300 0.025 0.000 0.861 28 R HN 0.349 nan 8.270 nan 0.000 0.440 29 K N 0.266 120.678 120.400 0.021 0.000 2.167 29 K HA -0.093 4.227 4.320 -0.001 0.000 0.203 29 K C 2.009 178.618 176.600 0.016 0.000 1.052 29 K CA 0.495 56.792 56.287 0.016 0.000 0.956 29 K CB -0.216 32.291 32.500 0.012 0.000 0.735 29 K HN 0.164 nan 8.250 nan 0.000 0.451 30 L N 1.694 122.928 121.223 0.019 0.000 2.083 30 L HA -0.068 4.271 4.340 -0.001 0.000 0.209 30 L C 2.238 179.121 176.870 0.021 0.000 1.083 30 L CA 1.685 56.536 54.840 0.018 0.000 0.752 30 L CB -0.744 41.327 42.059 0.020 0.000 0.899 30 L HN 0.118 nan 8.230 nan 0.000 0.433 31 A N -1.088 121.751 122.820 0.032 0.000 1.873 31 A HA -0.260 4.059 4.320 -0.001 0.000 0.215 31 A C 2.310 179.908 177.584 0.023 0.000 1.186 31 A CA 1.625 53.684 52.037 0.036 0.000 0.616 31 A CB -0.762 18.268 19.000 0.051 0.000 0.823 31 A HN 0.638 nan 8.150 nan 0.000 0.442 32 Q N -0.158 119.654 119.800 0.020 0.000 2.077 32 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 32 Q C 2.174 178.180 176.000 0.010 0.000 0.989 32 Q CA 2.268 58.079 55.803 0.014 0.000 0.853 32 Q CB -0.187 28.559 28.738 0.012 0.000 0.907 32 Q HN 0.695 nan 8.270 nan 0.000 0.418 33 K N 0.042 120.448 120.400 0.010 0.000 2.057 33 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 33 K C 1.988 178.590 176.600 0.003 0.000 1.050 33 K CA 0.971 57.261 56.287 0.006 0.000 0.935 33 K CB -0.021 32.483 32.500 0.007 0.000 0.715 33 K HN 0.273 nan 8.250 nan 0.000 0.439 34 L N -0.226 120.998 121.223 0.002 0.000 2.554 34 L HA 0.106 4.445 4.340 -0.001 0.000 0.226 34 L C 0.904 177.771 176.870 -0.005 0.000 1.137 34 L CA 0.507 55.344 54.840 -0.005 0.000 0.863 34 L CB 0.155 42.208 42.059 -0.011 0.000 0.985 34 L HN 0.531 nan 8.230 nan 0.000 0.451 35 G N 0.375 109.176 108.800 0.001 0.000 2.171 35 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.238 35 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.238 35 G C -0.270 174.632 174.900 0.004 0.000 1.039 35 G CA 0.093 45.194 45.100 0.001 0.000 0.759 35 G HN 0.116 nan 8.290 nan 0.000 0.501 36 V N -0.167 119.754 119.914 0.012 0.000 2.962 36 V HA 0.622 4.742 4.120 -0.001 0.000 0.313 36 V C -0.182 175.931 176.094 0.031 0.000 1.099 36 V CA -1.169 61.143 62.300 0.020 0.000 0.971 36 V CB 2.053 33.889 31.823 0.022 0.000 1.028 36 V HN 0.300 nan 8.190 nan 0.000 0.430 37 E N 2.302 122.523 120.200 0.036 0.000 2.366 37 E HA 0.213 4.562 4.350 -0.001 0.000 0.266 37 E C 0.711 177.350 176.600 0.065 0.000 1.051 37 E CA -0.144 56.280 56.400 0.040 0.000 0.884 37 E CB 1.028 30.747 29.700 0.031 0.000 1.006 37 E HN 0.597 nan 8.360 nan 0.000 0.417 38 Q N 1.447 121.283 119.800 0.059 0.000 2.061 38 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 38 Q C -0.769 175.306 176.000 0.124 0.000 0.984 38 Q CA 1.603 57.455 55.803 0.083 0.000 0.846 38 Q CB -0.897 27.873 28.738 0.054 0.000 0.902 38 Q HN 0.381 nan 8.270 nan 0.000 0.421 39 P HA -0.124 nan 4.420 nan 0.000 0.218 39 P C 1.108 178.535 177.300 0.213 0.000 1.148 39 P CA 1.379 64.553 63.100 0.124 0.000 0.822 39 P CB -0.097 31.638 31.700 0.057 0.000 0.784 40 T N 0.023 114.674 114.554 0.161 0.000 2.708 40 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 40 T C 1.670 176.564 174.700 0.323 0.000 1.037 40 T CA 1.090 63.299 62.100 0.181 0.000 1.146 40 T CB -0.951 67.981 68.868 0.106 0.000 0.865 40 T HN 0.006 nan 8.240 nan 0.000 0.435 41 L N 0.400 121.787 121.223 0.274 0.000 2.017 41 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 41 L C 2.129 179.191 176.870 0.321 0.000 1.073 41 L CA 1.671 56.687 54.840 0.293 0.000 0.745 41 L CB -1.007 41.159 42.059 0.178 0.000 0.894 41 L HN 0.342 nan 8.230 nan 0.000 0.432 42 Y N -1.492 118.907 120.300 0.165 0.000 2.193 42 Y HA -0.357 4.192 4.550 -0.001 0.000 0.285 42 Y C 2.296 178.268 175.900 0.121 0.000 1.166 42 Y CA 2.104 60.275 58.100 0.118 0.000 1.181 42 Y CB -0.664 37.846 38.460 0.084 0.000 0.976 42 Y HN 0.398 nan 8.280 nan 0.000 0.520 43 W N 0.493 121.812 121.300 0.032 0.000 2.321 43 W HA -0.292 4.369 4.660 0.001 0.000 0.306 43 W C 2.400 178.722 176.519 -0.329 0.000 1.217 43 W CA 2.594 59.830 57.345 -0.181 0.000 1.257 43 W CB -0.305 29.018 29.460 -0.228 0.000 1.145 43 W HN 0.214 nan 8.180 nan 0.000 0.509 44 H N -1.906 117.331 119.070 0.279 0.000 2.344 44 H HA 0.128 4.684 4.556 -0.001 0.000 0.307 44 H C 0.079 175.399 175.328 -0.013 0.000 1.057 44 H CA 1.510 57.661 56.048 0.172 0.000 1.373 44 H CB -0.644 29.252 29.762 0.223 0.000 1.421 44 H HN -0.208 nan 8.280 nan 0.000 0.532 45 V N 2.998 122.978 119.914 0.111 0.000 2.349 45 V HA 0.168 4.287 4.120 -0.001 0.000 0.284 45 V C 0.796 176.837 176.094 -0.089 0.000 1.014 45 V CA -0.779 61.524 62.300 0.005 0.000 0.826 45 V CB 2.155 34.007 31.823 0.048 0.000 1.009 45 V HN 0.108 nan 8.190 nan 0.000 0.431 46 K N 3.240 123.511 120.400 -0.216 0.000 2.097 46 K HA -0.022 4.297 4.320 -0.001 0.000 0.205 46 K C 0.581 177.137 176.600 -0.074 0.000 1.050 46 K CA 1.401 57.466 56.287 -0.369 0.000 0.938 46 K CB 0.020 32.290 32.500 -0.385 0.000 0.718 46 K HN 0.979 nan 8.250 nan 0.000 0.442 47 N N -2.032 116.653 118.700 -0.026 0.000 3.277 47 N HA 0.077 4.817 4.740 -0.001 0.000 0.278 47 N C 0.066 175.584 175.510 0.014 0.000 1.544 47 N CA -0.751 52.317 53.050 0.030 0.000 0.869 47 N CB 0.868 39.377 38.487 0.035 0.000 1.584 47 N HN -0.273 nan 8.380 nan 0.000 0.564 48 K N -0.533 119.879 120.400 0.020 0.000 2.148 48 K HA -0.035 4.285 4.320 -0.001 0.000 0.204 48 K C 1.763 178.362 176.600 -0.002 0.000 1.050 48 K CA 1.014 57.307 56.287 0.010 0.000 0.942 48 K CB -0.020 32.487 32.500 0.011 0.000 0.724 48 K HN 0.477 nan 8.250 nan 0.000 0.446 49 R N 0.839 121.337 120.500 -0.004 0.000 2.081 49 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 49 R C 1.942 178.232 176.300 -0.018 0.000 1.131 49 R CA 1.759 57.852 56.100 -0.011 0.000 0.960 49 R CB -0.695 29.599 30.300 -0.009 0.000 0.856 49 R HN 0.259 nan 8.270 nan 0.000 0.436 50 A N 0.723 123.530 122.820 -0.022 0.000 1.883 50 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 50 A C 2.073 179.643 177.584 -0.023 0.000 1.186 50 A CA 1.613 53.632 52.037 -0.030 0.000 0.624 50 A CB -0.861 18.110 19.000 -0.047 0.000 0.822 50 A HN 0.373 nan 8.150 nan 0.000 0.444 51 L N -0.931 120.283 121.223 -0.016 0.000 1.989 51 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 51 L C 2.227 179.084 176.870 -0.021 0.000 1.071 51 L CA 1.707 56.538 54.840 -0.014 0.000 0.749 51 L CB -0.613 41.442 42.059 -0.007 0.000 0.890 51 L HN 0.282 nan 8.230 nan 0.000 0.431 52 L N -0.627 120.584 121.223 -0.020 0.000 2.093 52 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 52 L C 2.270 179.125 176.870 -0.024 0.000 1.085 52 L CA 1.425 56.251 54.840 -0.024 0.000 0.755 52 L CB -1.415 40.632 42.059 -0.020 0.000 0.904 52 L HN 0.306 nan 8.230 nan 0.000 0.435 53 D N -0.303 120.082 120.400 -0.025 0.000 2.116 53 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 53 D C 2.207 178.495 176.300 -0.020 0.000 0.998 53 D CA 1.642 55.627 54.000 -0.026 0.000 0.836 53 D CB -0.022 40.763 40.800 -0.026 0.000 0.951 53 D HN 0.308 nan 8.370 nan 0.000 0.449 54 A N 0.312 123.120 122.820 -0.020 0.000 1.902 54 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 54 A C 2.164 179.734 177.584 -0.022 0.000 1.181 54 A CA 0.996 53.023 52.037 -0.017 0.000 0.623 54 A CB -0.636 18.354 19.000 -0.017 0.000 0.818 54 A HN 0.156 nan 8.150 nan 0.000 0.443 55 L N -0.386 120.816 121.223 -0.036 0.000 2.046 55 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 55 L C 2.979 179.829 176.870 -0.034 0.000 1.077 55 L CA 1.840 56.643 54.840 -0.062 0.000 0.747 55 L CB -1.057 40.955 42.059 -0.079 0.000 0.896 55 L HN 0.404 nan 8.230 nan 0.000 0.432 56 A N -1.017 121.802 122.820 -0.003 0.000 1.877 56 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 56 A C 2.397 180.027 177.584 0.076 0.000 1.186 56 A CA 2.004 54.070 52.037 0.047 0.000 0.620 56 A CB -1.003 18.013 19.000 0.027 0.000 0.822 56 A HN 0.201 nan 8.150 nan 0.000 0.443 57 V N 0.016 119.955 119.914 0.043 0.000 2.287 57 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 57 V C 2.644 178.774 176.094 0.060 0.000 1.053 57 V CA 2.558 64.888 62.300 0.049 0.000 1.027 57 V CB -0.723 31.113 31.823 0.022 0.000 0.646 57 V HN 0.728 nan 8.190 nan 0.000 0.447 58 E N 0.230 120.450 120.200 0.033 0.000 2.072 58 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 58 E C 1.955 178.604 176.600 0.082 0.000 0.985 58 E CA 1.326 57.745 56.400 0.032 0.000 0.801 58 E CB -0.360 29.332 29.700 -0.014 0.000 0.750 58 E HN 0.582 nan 8.360 nan 0.000 0.452 59 I N 0.279 120.894 120.570 0.074 0.000 2.118 59 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 59 I C 2.208 178.481 176.117 0.259 0.000 1.070 59 I CA 1.266 62.672 61.300 0.178 0.000 1.327 59 I CB -0.292 37.780 38.000 0.121 0.000 1.034 59 I HN 0.182 nan 8.210 nan 0.000 0.405 60 L N 0.039 121.394 121.223 0.219 0.000 2.217 60 L HA -0.116 4.224 4.340 -0.001 0.000 0.211 60 L C 2.698 179.700 176.870 0.220 0.000 1.107 60 L CA 0.906 55.906 54.840 0.266 0.000 0.783 60 L CB -0.706 41.520 42.059 0.279 0.000 0.919 60 L HN 0.249 nan 8.230 nan 0.000 0.442 61 A N 0.158 123.065 122.820 0.145 0.000 1.930 61 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 61 A C 2.396 180.014 177.584 0.056 0.000 1.176 61 A CA 1.030 53.118 52.037 0.087 0.000 0.632 61 A CB -0.261 18.771 19.000 0.054 0.000 0.819 61 A HN 0.246 nan 8.150 nan 0.000 0.445 62 R N -1.796 118.740 120.500 0.060 0.000 2.093 62 R HA -0.001 4.338 4.340 -0.001 0.000 0.224 62 R C 1.346 177.479 176.300 -0.279 0.000 1.101 62 R CA 1.596 57.628 56.100 -0.113 0.000 0.979 62 R CB -0.115 30.120 30.300 -0.108 0.000 0.877 62 R HN 0.720 nan 8.270 nan 0.000 0.441 63 H N -3.276 115.882 119.070 0.146 0.000 3.046 63 H HA 0.142 4.697 4.556 -0.001 0.000 0.262 63 H C -0.101 175.346 175.328 0.197 0.000 1.044 63 H CA -0.074 56.056 56.048 0.137 0.000 1.209 63 H CB 0.635 30.461 29.762 0.107 0.000 1.507 63 H HN 0.017 nan 8.280 nan 0.000 0.507 64 H N 1.840 121.021 119.070 0.184 0.000 2.680 64 H HA 0.085 4.640 4.556 -0.001 0.000 0.224 64 H C -0.095 175.311 175.328 0.130 0.000 1.866 64 H CA -1.061 55.091 56.048 0.174 0.000 1.302 64 H CB -0.496 29.380 29.762 0.190 0.000 1.709 64 H HN 0.453 nan 8.280 nan 0.000 0.537 65 D N -0.075 120.447 120.400 0.204 0.000 2.289 65 D HA -0.153 4.486 4.640 -0.001 0.000 0.207 65 D C 0.503 176.802 176.300 -0.002 0.000 0.966 65 D CA 0.365 54.400 54.000 0.058 0.000 0.868 65 D CB -0.336 40.499 40.800 0.058 0.000 0.943 65 D HN 0.320 nan 8.370 nan 0.000 0.514 66 Y N 1.441 121.764 120.300 0.038 0.000 2.960 66 Y HA 0.212 4.762 4.550 -0.001 0.000 0.393 66 Y C 1.444 177.281 175.900 -0.105 0.000 1.118 66 Y CA -0.976 57.135 58.100 0.019 0.000 1.850 66 Y CB -0.245 38.271 38.460 0.093 0.000 1.827 66 Y HN 0.036 nan 8.280 nan 0.000 0.463 67 S N -0.747 114.829 115.700 -0.207 0.000 2.425 67 S HA 0.140 4.610 4.470 -0.001 0.000 0.225 67 S C 0.320 174.941 174.600 0.035 0.000 1.024 67 S CA 0.253 58.278 58.200 -0.292 0.000 0.951 67 S CB 0.001 62.975 63.200 -0.376 0.000 0.796 67 S HN 0.289 nan 8.310 nan 0.000 0.498 68 L N 2.400 123.590 121.223 -0.054 0.000 2.342 68 L HA 0.582 4.922 4.340 -0.001 0.000 0.271 68 L C -2.724 174.025 176.870 -0.202 0.000 1.008 68 L CA -2.706 52.055 54.840 -0.131 0.000 0.818 68 L CB 1.737 43.685 42.059 -0.185 0.000 1.296 68 L HN -0.005 nan 8.230 nan 0.000 0.427 69 P HA 0.226 nan 4.420 nan 0.000 0.280 69 P C -0.695 176.389 177.300 -0.361 0.000 1.244 69 P CA -0.302 62.466 63.100 -0.553 0.000 0.784 69 P CB 1.329 31.951 31.700 -1.797 0.000 0.913 70 A N 3.129 125.862 122.820 -0.146 0.000 2.313 70 A HA 0.555 4.874 4.320 -0.001 0.000 0.261 70 A C 0.447 178.010 177.584 -0.036 0.000 1.090 70 A CA -0.328 51.659 52.037 -0.084 0.000 0.807 70 A CB -0.232 18.773 19.000 0.008 0.000 1.055 70 A HN 0.628 nan 8.150 nan 0.000 0.492 71 A N -0.370 122.443 122.820 -0.011 0.000 2.488 71 A HA 0.484 4.804 4.320 -0.001 0.000 0.249 71 A C 1.559 179.183 177.584 0.066 0.000 1.083 71 A CA 0.678 52.732 52.037 0.028 0.000 0.768 71 A CB -0.914 18.095 19.000 0.016 0.000 1.017 71 A HN 2.719 nan 8.150 nan 0.000 0.496 72 G N 1.230 110.091 108.800 0.102 0.000 2.184 72 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 72 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 72 G C 0.268 175.258 174.900 0.150 0.000 0.975 72 G CA 0.688 45.856 45.100 0.113 0.000 0.642 72 G HN 1.076 nan 8.290 nan 0.000 0.536 73 E N 1.397 121.708 120.200 0.186 0.000 2.392 73 E HA 0.455 4.804 4.350 -0.001 0.000 0.264 73 E C 1.202 178.010 176.600 0.347 0.000 1.024 73 E CA 0.256 56.794 56.400 0.230 0.000 0.903 73 E CB 0.345 30.176 29.700 0.218 0.000 0.963 73 E HN 0.553 nan 8.360 nan 0.000 0.432 74 S N 4.736 120.583 115.700 0.245 0.000 2.603 74 S HA 0.015 4.484 4.470 -0.001 0.000 0.268 74 S C 1.347 176.171 174.600 0.374 0.000 1.317 74 S CA -0.557 57.761 58.200 0.197 0.000 1.012 74 S CB 0.410 63.602 63.200 -0.015 0.000 0.926 74 S HN 0.829 nan 8.310 nan 0.000 0.539 75 W N 1.589 123.084 121.300 0.326 0.000 2.363 75 W HA -0.178 4.481 4.660 -0.001 0.000 0.296 75 W C 1.146 177.893 176.519 0.381 0.000 1.212 75 W CA 1.128 58.734 57.345 0.436 0.000 1.260 75 W CB -1.291 28.313 29.460 0.240 0.000 1.131 75 W HN 0.660 nan 8.180 nan 0.000 0.530 76 Q N 1.736 121.245 119.800 -0.484 0.000 2.030 76 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 76 Q C 2.736 178.674 176.000 -0.103 0.000 0.986 76 Q CA 3.293 58.805 55.803 -0.485 0.000 0.843 76 Q CB -1.012 27.306 28.738 -0.699 0.000 0.904 76 Q HN 0.319 nan 8.270 nan 0.000 0.420 77 S N -0.390 115.284 115.700 -0.044 0.000 2.382 77 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 77 S C 1.730 176.358 174.600 0.045 0.000 1.027 77 S CA 0.979 59.176 58.200 -0.005 0.000 0.991 77 S CB -0.411 62.805 63.200 0.027 0.000 0.823 77 S HN 0.446 nan 8.310 nan 0.000 0.469 78 F N 2.316 122.333 119.950 0.111 0.000 2.069 78 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 78 F C 1.839 177.708 175.800 0.115 0.000 1.113 78 F CA 1.707 59.791 58.000 0.140 0.000 1.214 78 F CB -0.749 38.396 39.000 0.242 0.000 0.978 78 F HN 0.224 nan 8.300 nan 0.000 0.474 79 L N 0.003 121.070 121.223 -0.260 0.000 2.083 79 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 79 L C 2.799 179.549 176.870 -0.201 0.000 1.083 79 L CA 1.631 56.281 54.840 -0.316 0.000 0.752 79 L CB -0.723 41.369 42.059 0.056 0.000 0.899 79 L HN 0.165 nan 8.230 nan 0.000 0.433 80 R N 0.357 120.778 120.500 -0.132 0.000 2.070 80 R HA -0.168 4.171 4.340 -0.001 0.000 0.233 80 R C 2.153 178.365 176.300 -0.146 0.000 1.137 80 R CA 1.827 57.859 56.100 -0.113 0.000 0.945 80 R CB -0.116 30.118 30.300 -0.110 0.000 0.845 80 R HN 0.365 nan 8.270 nan 0.000 0.430 81 N N 0.763 119.287 118.700 -0.292 0.000 2.188 81 N HA -0.191 4.549 4.740 -0.001 0.000 0.184 81 N C 1.436 176.760 175.510 -0.310 0.000 1.018 81 N CA 1.166 53.918 53.050 -0.498 0.000 0.858 81 N CB -0.589 37.156 38.487 -1.237 0.000 0.989 81 N HN 0.425 nan 8.380 nan 0.000 0.426 82 N N 0.908 119.457 118.700 -0.251 0.000 2.171 82 N HA -0.068 4.671 4.740 -0.001 0.000 0.184 82 N C 1.592 177.195 175.510 0.156 0.000 1.021 82 N CA 1.041 54.087 53.050 -0.006 0.000 0.854 82 N CB 0.119 38.368 38.487 -0.395 0.000 0.994 82 N HN 0.114 nan 8.380 nan 0.000 0.426 83 A N 1.680 124.551 122.820 0.086 0.000 1.877 83 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 83 A C 2.356 180.141 177.584 0.335 0.000 1.186 83 A CA 1.350 53.556 52.037 0.282 0.000 0.620 83 A CB -0.616 18.565 19.000 0.302 0.000 0.822 83 A HN 0.345 nan 8.150 nan 0.000 0.443 84 M N -0.714 119.040 119.600 0.257 0.000 2.108 84 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 84 M C 2.584 178.954 176.300 0.116 0.000 1.066 84 M CA 1.921 57.355 55.300 0.223 0.000 1.107 84 M CB -0.378 32.303 32.600 0.134 0.000 1.356 84 M HN 0.572 nan 8.290 nan 0.000 0.406 85 S N 0.178 115.983 115.700 0.175 0.000 2.368 85 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 85 S C 1.772 176.433 174.600 0.101 0.000 1.029 85 S CA 1.000 59.347 58.200 0.247 0.000 0.988 85 S CB -0.380 63.113 63.200 0.489 0.000 0.838 85 S HN 0.443 nan 8.310 nan 0.000 0.462 86 F N 3.017 122.799 119.950 -0.281 0.000 2.095 86 F HA -0.014 4.512 4.527 -0.001 0.000 0.298 86 F C 2.430 178.010 175.800 -0.367 0.000 1.104 86 F CA 1.949 59.572 58.000 -0.628 0.000 1.232 86 F CB -0.844 37.892 39.000 -0.440 0.000 0.987 86 F HN 0.213 nan 8.300 nan 0.000 0.475 87 R N 0.646 120.944 120.500 -0.338 0.000 2.080 87 R HA -0.221 4.119 4.340 -0.001 0.000 0.236 87 R C 2.610 178.669 176.300 -0.402 0.000 1.137 87 R CA 2.092 57.874 56.100 -0.528 0.000 0.943 87 R CB -0.467 29.427 30.300 -0.677 0.000 0.846 87 R HN 0.443 nan 8.270 nan 0.000 0.431 88 R N 0.166 120.517 120.500 -0.247 0.000 2.081 88 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 88 R C 2.107 178.297 176.300 -0.184 0.000 1.131 88 R CA 1.552 57.543 56.100 -0.182 0.000 0.960 88 R CB -0.643 29.608 30.300 -0.081 0.000 0.856 88 R HN 0.249 nan 8.270 nan 0.000 0.436 89 A N 1.671 124.411 122.820 -0.134 0.000 1.883 89 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 89 A C 2.177 179.659 177.584 -0.170 0.000 1.186 89 A CA 1.299 53.290 52.037 -0.076 0.000 0.624 89 A CB -0.521 18.498 19.000 0.032 0.000 0.822 89 A HN 0.289 nan 8.150 nan 0.000 0.444 90 L N -0.555 120.482 121.223 -0.310 0.000 2.079 90 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 90 L C 2.256 178.979 176.870 -0.244 0.000 1.081 90 L CA 1.417 56.063 54.840 -0.323 0.000 0.752 90 L CB -0.925 40.790 42.059 -0.573 0.000 0.896 90 L HN 0.381 nan 8.230 nan 0.000 0.433 91 L N -1.667 119.391 121.223 -0.275 0.000 2.599 91 L HA -0.076 4.264 4.340 -0.001 0.000 0.230 91 L C 2.411 179.123 176.870 -0.263 0.000 1.141 91 L CA -0.044 54.651 54.840 -0.240 0.000 0.877 91 L CB -0.244 41.669 42.059 -0.244 0.000 1.009 91 L HN 0.145 nan 8.230 nan 0.000 0.447 92 R N -0.027 120.261 120.500 -0.353 0.000 2.075 92 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 92 R C -0.231 175.636 176.300 -0.721 0.000 1.126 92 R CA 1.286 57.016 56.100 -0.616 0.000 0.963 92 R CB -0.094 29.624 30.300 -0.970 0.000 0.858 92 R HN 0.132 nan 8.270 nan 0.000 0.435 93 Y N -0.267 119.938 120.300 -0.158 0.000 2.487 93 Y HA 0.422 4.971 4.550 -0.001 0.000 0.337 93 Y C 0.186 176.035 175.900 -0.085 0.000 1.076 93 Y CA -1.316 56.725 58.100 -0.099 0.000 1.115 93 Y CB 0.856 39.275 38.460 -0.070 0.000 1.235 93 Y HN -0.149 nan 8.280 nan 0.000 0.468 94 R N 2.165 122.717 120.500 0.086 0.000 2.538 94 R HA -0.076 4.263 4.340 -0.001 0.000 0.282 94 R C -0.514 175.805 176.300 0.031 0.000 1.009 94 R CA 0.696 56.815 56.100 0.032 0.000 1.063 94 R CB -0.099 30.219 30.300 0.029 0.000 0.945 94 R HN 0.881 nan 8.270 nan 0.000 0.414 95 D N 2.141 122.538 120.400 -0.004 0.000 2.911 95 D HA -0.177 4.463 4.640 -0.001 0.000 0.227 95 D C 0.942 177.240 176.300 -0.002 0.000 1.164 95 D CA 1.264 55.257 54.000 -0.012 0.000 0.782 95 D CB -1.231 39.562 40.800 -0.010 0.000 1.094 95 D HN 0.882 nan 8.370 nan 0.000 0.425 96 G N 0.453 109.254 108.800 0.003 0.000 2.418 96 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.217 96 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.217 96 G C 1.763 176.657 174.900 -0.010 0.000 1.158 96 G CA 1.580 46.690 45.100 0.017 0.000 0.771 96 G HN 0.557 nan 8.290 nan 0.000 0.545 97 A N 0.829 123.609 122.820 -0.068 0.000 1.908 97 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 97 A C 2.298 179.897 177.584 0.024 0.000 1.181 97 A CA 2.046 54.044 52.037 -0.064 0.000 0.627 97 A CB -0.364 18.559 19.000 -0.127 0.000 0.818 97 A HN 0.386 nan 8.150 nan 0.000 0.445 98 K N -0.607 119.793 120.400 0.000 0.000 2.097 98 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 98 K C 1.842 178.452 176.600 0.016 0.000 1.050 98 K CA 1.203 57.492 56.287 0.005 0.000 0.938 98 K CB -0.255 32.237 32.500 -0.013 0.000 0.718 98 K HN 0.307 nan 8.250 nan 0.000 0.442 99 V N 0.594 120.523 119.914 0.025 0.000 2.295 99 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 99 V C 2.203 178.322 176.094 0.043 0.000 1.049 99 V CA 2.136 64.449 62.300 0.022 0.000 1.024 99 V CB -0.561 31.272 31.823 0.017 0.000 0.648 99 V HN 0.385 nan 8.190 nan 0.000 0.447 100 H N -0.214 118.858 119.070 0.003 0.000 2.319 100 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 100 H C 2.165 177.517 175.328 0.040 0.000 1.092 100 H CA 2.096 58.167 56.048 0.038 0.000 1.302 100 H CB -0.190 29.611 29.762 0.066 0.000 1.373 100 H HN 0.278 nan 8.280 nan 0.000 0.497 101 L N -0.357 120.867 121.223 0.001 0.000 2.046 101 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 101 L C 2.184 179.007 176.870 -0.079 0.000 1.077 101 L CA 1.630 56.449 54.840 -0.035 0.000 0.747 101 L CB -0.706 41.367 42.059 0.024 0.000 0.896 101 L HN 0.584 nan 8.230 nan 0.000 0.432 102 G N -1.176 107.590 108.800 -0.057 0.000 2.920 102 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.208 102 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.208 102 G C 0.445 175.311 174.900 -0.057 0.000 1.159 102 G CA 0.603 45.676 45.100 -0.045 0.000 0.784 102 G HN 0.450 nan 8.290 nan 0.000 0.535 103 T N -1.845 112.654 114.554 -0.091 0.000 2.887 103 T HA 0.610 4.959 4.350 -0.001 0.000 0.288 103 T C 0.045 174.678 174.700 -0.111 0.000 1.021 103 T CA -1.083 60.965 62.100 -0.086 0.000 1.000 103 T CB 2.145 70.966 68.868 -0.079 0.000 1.034 103 T HN 0.385 nan 8.240 nan 0.000 0.467 104 R N 0.815 121.268 120.500 -0.078 0.000 2.641 104 R HA 0.464 4.803 4.340 -0.001 0.000 0.269 104 R C -2.601 173.610 176.300 -0.149 0.000 1.074 104 R CA -1.333 54.719 56.100 -0.080 0.000 1.133 104 R CB -1.076 29.209 30.300 -0.024 0.000 1.029 104 R HN 0.319 nan 8.270 nan 0.000 0.488 105 P HA -0.037 nan 4.420 nan 0.000 0.267 105 P C -0.875 176.158 177.300 -0.444 0.000 1.200 105 P CA 0.057 62.893 63.100 -0.440 0.000 0.772 105 P CB 0.535 31.767 31.700 -0.780 0.000 0.855 106 D N 1.087 121.291 120.400 -0.327 0.000 2.569 106 D HA 0.098 4.737 4.640 -0.001 0.000 0.266 106 D C 0.682 176.934 176.300 -0.081 0.000 1.164 106 D CA -0.432 53.482 54.000 -0.143 0.000 1.071 106 D CB 0.942 41.707 40.800 -0.058 0.000 1.183 106 D HN 0.189 nan 8.370 nan 0.000 0.613 107 E N -0.009 120.226 120.200 0.058 0.000 2.097 107 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 107 E C 1.719 178.376 176.600 0.095 0.000 1.000 107 E CA 1.468 57.943 56.400 0.124 0.000 0.804 107 E CB -0.009 29.741 29.700 0.083 0.000 0.740 107 E HN 0.360 nan 8.360 nan 0.000 0.454 108 K N 0.542 120.967 120.400 0.042 0.000 2.001 108 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 108 K C 2.199 178.820 176.600 0.035 0.000 1.048 108 K CA 1.420 57.728 56.287 0.036 0.000 0.932 108 K CB -0.315 32.201 32.500 0.027 0.000 0.715 108 K HN 0.070 nan 8.250 nan 0.000 0.437 109 Q N -0.579 119.217 119.800 -0.006 0.000 2.045 109 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 109 Q C 1.743 177.760 176.000 0.028 0.000 0.991 109 Q CA 1.835 57.624 55.803 -0.025 0.000 0.851 109 Q CB -0.224 28.451 28.738 -0.106 0.000 0.911 109 Q HN 0.298 nan 8.270 nan 0.000 0.418 110 Y N 1.420 121.739 120.300 0.031 0.000 2.081 110 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 110 Y C 2.172 178.083 175.900 0.017 0.000 1.163 110 Y CA 1.640 59.754 58.100 0.024 0.000 1.135 110 Y CB -0.663 37.809 38.460 0.019 0.000 0.970 110 Y HN 0.299 nan 8.280 nan 0.000 0.498 111 D N -1.253 119.253 120.400 0.176 0.000 2.144 111 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 111 D C 2.147 178.485 176.300 0.062 0.000 0.984 111 D CA 1.781 55.836 54.000 0.092 0.000 0.834 111 D CB -0.491 40.346 40.800 0.062 0.000 0.955 111 D HN 0.306 nan 8.370 nan 0.000 0.465 112 T N 0.148 114.737 114.554 0.057 0.000 2.770 112 T HA -0.056 4.294 4.350 -0.001 0.000 0.263 112 T C 2.195 176.926 174.700 0.053 0.000 1.039 112 T CA 0.550 62.670 62.100 0.032 0.000 1.142 112 T CB -0.189 68.689 68.868 0.017 0.000 0.868 112 T HN -0.035 nan 8.240 nan 0.000 0.435 113 V N 1.640 121.604 119.914 0.083 0.000 2.594 113 V HA -0.130 3.989 4.120 -0.001 0.000 0.253 113 V C 2.520 178.665 176.094 0.084 0.000 1.069 113 V CA 1.726 64.084 62.300 0.098 0.000 1.082 113 V CB -0.568 31.327 31.823 0.120 0.000 0.680 113 V HN 0.444 nan 8.190 nan 0.000 0.469 114 E N 0.729 120.975 120.200 0.077 0.000 2.077 114 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 114 E C 2.169 178.787 176.600 0.031 0.000 0.989 114 E CA 2.124 58.553 56.400 0.050 0.000 0.800 114 E CB -0.487 29.238 29.700 0.042 0.000 0.746 114 E HN 0.542 nan 8.360 nan 0.000 0.452 115 T N 0.682 115.247 114.554 0.019 0.000 2.788 115 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 115 T C 1.725 176.417 174.700 -0.015 0.000 1.044 115 T CA 1.454 63.549 62.100 -0.008 0.000 1.139 115 T CB -0.197 68.646 68.868 -0.041 0.000 0.867 115 T HN 0.293 nan 8.240 nan 0.000 0.454 116 Q N 0.369 120.169 119.800 -0.001 0.000 2.079 116 Q HA 0.065 4.404 4.340 -0.001 0.000 0.200 116 Q C 2.401 178.453 176.000 0.087 0.000 0.974 116 Q CA 0.990 56.805 55.803 0.020 0.000 0.840 116 Q CB -0.333 28.505 28.738 0.167 0.000 0.898 116 Q HN 0.428 nan 8.270 nan 0.000 0.430 117 L N 0.373 121.634 121.223 0.063 0.000 2.046 117 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 117 L C 2.715 179.599 176.870 0.023 0.000 1.077 117 L CA 1.280 56.139 54.840 0.031 0.000 0.747 117 L CB -0.331 41.741 42.059 0.023 0.000 0.896 117 L HN 0.220 nan 8.230 nan 0.000 0.432 118 R N -0.217 120.303 120.500 0.035 0.000 2.094 118 R HA -0.276 4.063 4.340 -0.001 0.000 0.239 118 R C 2.382 178.715 176.300 0.054 0.000 1.137 118 R CA 2.194 58.314 56.100 0.034 0.000 0.943 118 R CB -0.591 29.730 30.300 0.035 0.000 0.850 118 R HN 0.209 nan 8.270 nan 0.000 0.433 119 F N 0.874 120.771 119.950 -0.089 0.000 2.091 119 F HA -0.279 4.248 4.527 -0.001 0.000 0.299 119 F C 2.045 177.823 175.800 -0.036 0.000 1.103 119 F CA 1.769 59.709 58.000 -0.101 0.000 1.228 119 F CB -0.174 38.676 39.000 -0.251 0.000 0.984 119 F HN 0.058 nan 8.300 nan 0.000 0.477 120 M N 0.291 119.820 119.600 -0.118 0.000 2.086 120 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 120 M C 2.416 178.669 176.300 -0.080 0.000 1.067 120 M CA 2.218 57.386 55.300 -0.220 0.000 1.116 120 M CB -1.911 30.512 32.600 -0.295 0.000 1.348 120 M HN 0.399 nan 8.290 nan 0.000 0.407 121 T N -1.703 112.825 114.554 -0.043 0.000 2.788 121 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 121 T C 1.552 176.231 174.700 -0.035 0.000 1.044 121 T CA 1.498 63.592 62.100 -0.010 0.000 1.139 121 T CB -0.509 68.351 68.868 -0.013 0.000 0.867 121 T HN 0.420 nan 8.240 nan 0.000 0.454 122 E N 1.335 121.494 120.200 -0.068 0.000 2.333 122 E HA -0.006 4.343 4.350 -0.001 0.000 0.198 122 E C 1.266 177.814 176.600 -0.087 0.000 1.007 122 E CA 0.566 56.923 56.400 -0.071 0.000 0.845 122 E CB -0.052 29.609 29.700 -0.065 0.000 0.766 122 E HN 0.520 nan 8.360 nan 0.000 0.507 123 N N -0.693 117.943 118.700 -0.105 0.000 2.321 123 N HA 0.081 4.821 4.740 -0.001 0.000 0.242 123 N C 0.498 175.963 175.510 -0.075 0.000 1.141 123 N CA 0.664 53.684 53.050 -0.051 0.000 0.864 123 N CB 1.545 40.007 38.487 -0.041 0.000 1.100 123 N HN 0.250 nan 8.380 nan 0.000 0.510 124 G N 0.532 109.266 108.800 -0.110 0.000 2.254 124 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.225 124 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.225 124 G C -0.011 174.704 174.900 -0.308 0.000 1.003 124 G CA -0.522 44.443 45.100 -0.225 0.000 0.622 124 G HN 0.264 nan 8.290 nan 0.000 0.507 125 F N 3.247 123.050 119.950 -0.245 0.000 2.495 125 F HA 0.501 5.027 4.527 -0.001 0.000 0.365 125 F C 1.578 177.277 175.800 -0.168 0.000 1.090 125 F CA 0.282 58.139 58.000 -0.239 0.000 1.235 125 F CB 1.102 39.931 39.000 -0.285 0.000 1.119 125 F HN 0.318 nan 8.300 nan 0.000 0.562 126 S N 3.820 119.518 115.700 -0.003 0.000 2.587 126 S HA 0.094 4.564 4.470 -0.001 0.000 0.260 126 S C 1.221 175.809 174.600 -0.020 0.000 1.353 126 S CA -0.726 57.457 58.200 -0.029 0.000 0.995 126 S CB 0.559 63.720 63.200 -0.065 0.000 0.912 126 S HN 0.715 nan 8.310 nan 0.000 0.568 127 L N 1.022 122.214 121.223 -0.052 0.000 2.017 127 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 127 L C 3.013 179.811 176.870 -0.120 0.000 1.073 127 L CA 2.128 56.930 54.840 -0.063 0.000 0.745 127 L CB -0.602 41.424 42.059 -0.055 0.000 0.894 127 L HN 0.877 nan 8.230 nan 0.000 0.432 128 R N -0.478 119.905 120.500 -0.196 0.000 2.092 128 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 128 R C 1.577 177.534 176.300 -0.572 0.000 1.119 128 R CA 1.723 57.569 56.100 -0.424 0.000 0.970 128 R CB -0.595 29.419 30.300 -0.477 0.000 0.864 128 R HN 0.204 nan 8.270 nan 0.000 0.440 129 D N 0.404 120.637 120.400 -0.278 0.000 2.149 129 D HA -0.011 4.629 4.640 -0.001 0.000 0.201 129 D C 2.026 178.330 176.300 0.006 0.000 0.972 129 D CA 1.535 55.488 54.000 -0.078 0.000 0.835 129 D CB -0.577 40.264 40.800 0.069 0.000 0.966 129 D HN 0.482 nan 8.370 nan 0.000 0.476 130 G N 1.301 110.074 108.800 -0.045 0.000 2.446 130 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 130 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 130 G C 1.589 176.418 174.900 -0.118 0.000 1.168 130 G CA 0.283 45.250 45.100 -0.222 0.000 0.771 130 G HN 0.256 nan 8.290 nan 0.000 0.551 131 L N -0.837 120.355 121.223 -0.051 0.000 2.017 131 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 131 L C 2.758 179.733 176.870 0.175 0.000 1.073 131 L CA 1.478 56.342 54.840 0.040 0.000 0.745 131 L CB -0.412 41.661 42.059 0.024 0.000 0.894 131 L HN 0.218 nan 8.230 nan 0.000 0.432 132 Y N 0.198 120.517 120.300 0.031 0.000 2.165 132 Y HA -0.249 4.300 4.550 -0.001 0.000 0.286 132 Y C 2.726 178.674 175.900 0.080 0.000 1.155 132 Y CA 0.837 58.977 58.100 0.066 0.000 1.164 132 Y CB -1.368 37.125 38.460 0.055 0.000 0.978 132 Y HN 0.282 nan 8.280 nan 0.000 0.513 133 A N 0.224 123.153 122.820 0.182 0.000 1.858 133 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 133 A C 2.392 180.049 177.584 0.121 0.000 1.190 133 A CA 1.795 53.892 52.037 0.101 0.000 0.617 133 A CB -1.098 17.825 19.000 -0.128 0.000 0.827 133 A HN 0.384 nan 8.150 nan 0.000 0.443 134 I N 0.031 120.642 120.570 0.069 0.000 2.179 134 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 134 I C 2.724 178.865 176.117 0.039 0.000 1.088 134 I CA 1.555 62.897 61.300 0.070 0.000 1.357 134 I CB -0.401 37.648 38.000 0.081 0.000 1.051 134 I HN 0.229 nan 8.210 nan 0.000 0.409 135 S N 0.131 115.848 115.700 0.027 0.000 2.359 135 S HA -0.226 4.243 4.470 -0.001 0.000 0.224 135 S C 1.677 176.117 174.600 -0.268 0.000 1.035 135 S CA 1.316 59.420 58.200 -0.159 0.000 1.018 135 S CB -0.547 62.595 63.200 -0.095 0.000 0.876 135 S HN 0.590 nan 8.310 nan 0.000 0.448 136 W N 2.439 123.657 121.300 -0.138 0.000 2.363 136 W HA -0.123 4.537 4.660 -0.001 0.000 0.296 136 W C 1.746 178.318 176.519 0.088 0.000 1.212 136 W CA 0.940 58.272 57.345 -0.021 0.000 1.260 136 W CB -0.401 29.078 29.460 0.032 0.000 1.131 136 W HN 0.112 nan 8.180 nan 0.000 0.530 137 V N 0.919 120.970 119.914 0.229 0.000 2.358 137 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 137 V C 2.517 178.739 176.094 0.214 0.000 1.047 137 V CA 2.260 64.701 62.300 0.234 0.000 1.035 137 V CB -1.234 30.705 31.823 0.192 0.000 0.658 137 V HN 0.064 nan 8.190 nan 0.000 0.452 138 S N -1.093 114.667 115.700 0.099 0.000 2.359 138 S HA -0.245 4.224 4.470 -0.001 0.000 0.224 138 S C 1.790 176.536 174.600 0.242 0.000 1.035 138 S CA 1.881 60.175 58.200 0.156 0.000 1.018 138 S CB -0.463 62.734 63.200 -0.005 0.000 0.876 138 S HN 0.748 nan 8.310 nan 0.000 0.448 139 H N -0.839 118.268 119.070 0.062 0.000 2.321 139 H HA -0.067 4.488 4.556 -0.001 0.000 0.300 139 H C 2.049 177.316 175.328 -0.101 0.000 1.087 139 H CA 1.413 57.429 56.048 -0.054 0.000 1.319 139 H CB -0.201 29.442 29.762 -0.198 0.000 1.379 139 H HN 0.384 nan 8.280 nan 0.000 0.501 140 F N 1.825 121.672 119.950 -0.171 0.000 2.095 140 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 140 F C 2.227 178.069 175.800 0.071 0.000 1.104 140 F CA 1.773 59.696 58.000 -0.129 0.000 1.232 140 F CB -0.657 38.257 39.000 -0.144 0.000 0.987 140 F HN -0.048 nan 8.300 nan 0.000 0.475 141 T N 1.242 115.815 114.554 0.031 0.000 2.777 141 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 141 T C 1.921 176.479 174.700 -0.237 0.000 1.040 141 T CA 1.439 63.507 62.100 -0.054 0.000 1.141 141 T CB -0.663 68.341 68.868 0.226 0.000 0.868 141 T HN 0.222 nan 8.240 nan 0.000 0.444 142 L N 1.369 122.537 121.223 -0.092 0.000 2.012 142 L HA 0.044 4.383 4.340 -0.001 0.000 0.210 142 L C 2.670 179.445 176.870 -0.159 0.000 1.073 142 L CA 1.937 56.699 54.840 -0.131 0.000 0.748 142 L CB -1.148 40.945 42.059 0.056 0.000 0.891 142 L HN 0.331 nan 8.230 nan 0.000 0.431 143 G N -1.355 107.359 108.800 -0.142 0.000 2.446 143 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 143 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 143 G C 1.612 176.393 174.900 -0.198 0.000 1.168 143 G CA 0.943 45.953 45.100 -0.149 0.000 0.771 143 G HN 0.611 nan 8.290 nan 0.000 0.551 144 A N -0.007 122.625 122.820 -0.313 0.000 1.877 144 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 144 A C 2.638 180.063 177.584 -0.265 0.000 1.186 144 A CA 2.017 53.867 52.037 -0.312 0.000 0.620 144 A CB -0.712 18.026 19.000 -0.437 0.000 0.822 144 A HN 0.287 nan 8.150 nan 0.000 0.443 145 V N 0.055 119.777 119.914 -0.319 0.000 2.307 145 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 145 V C 2.569 178.549 176.094 -0.190 0.000 1.045 145 V CA 1.873 63.999 62.300 -0.290 0.000 1.024 145 V CB -0.874 30.727 31.823 -0.371 0.000 0.651 145 V HN 0.553 nan 8.190 nan 0.000 0.449 146 L N -0.272 120.851 121.223 -0.167 0.000 2.043 146 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 146 L C 2.787 179.607 176.870 -0.083 0.000 1.075 146 L CA 1.649 56.424 54.840 -0.110 0.000 0.752 146 L CB -0.639 41.365 42.059 -0.091 0.000 0.891 146 L HN 0.360 nan 8.230 nan 0.000 0.432 147 E N -0.408 119.741 120.200 -0.085 0.000 2.110 147 E HA -0.283 4.067 4.350 -0.001 0.000 0.193 147 E C 2.101 178.695 176.600 -0.011 0.000 0.988 147 E CA 1.228 57.598 56.400 -0.049 0.000 0.804 147 E CB -0.106 29.563 29.700 -0.051 0.000 0.745 147 E HN 0.557 nan 8.360 nan 0.000 0.458 148 Q N 0.512 120.289 119.800 -0.038 0.000 2.119 148 Q HA -0.148 4.191 4.340 -0.001 0.000 0.201 148 Q C 1.989 178.058 176.000 0.115 0.000 0.972 148 Q CA 1.206 57.009 55.803 0.001 0.000 0.847 148 Q CB 0.174 28.855 28.738 -0.096 0.000 0.903 148 Q HN 0.279 nan 8.270 nan 0.000 0.433 149 Q N -0.705 119.108 119.800 0.022 0.000 2.331 149 Q HA -0.065 4.274 4.340 -0.001 0.000 0.203 149 Q C 1.685 177.654 176.000 -0.051 0.000 0.944 149 Q CA 0.415 56.227 55.803 0.016 0.000 0.892 149 Q CB 0.351 29.059 28.738 -0.050 0.000 0.983 149 Q HN 0.330 nan 8.270 nan 0.000 0.482 150 E N 0.494 120.649 120.200 -0.076 0.000 2.011 150 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 150 E C 0.511 176.916 176.600 -0.324 0.000 0.980 150 E CA 0.738 57.044 56.400 -0.156 0.000 0.814 150 E CB -0.392 29.252 29.700 -0.094 0.000 0.775 150 E HN 0.436 nan 8.360 nan 0.000 0.454 167 P HA 0.265 nan 4.420 nan 0.000 0.265 167 P C -2.172 175.129 177.300 0.002 0.000 1.193 167 P CA -0.849 62.253 63.100 0.002 0.000 0.765 167 P CB 0.174 31.876 31.700 0.003 0.000 0.823 168 P HA -0.215 nan 4.420 nan 0.000 0.216 168 P C 1.294 178.595 177.300 0.001 0.000 1.167 168 P CA 1.395 64.495 63.100 0.001 0.000 0.914 168 P CB -0.069 31.632 31.700 0.001 0.000 0.793 169 L N -2.355 118.869 121.223 0.001 0.000 2.109 169 L HA -0.066 4.274 4.340 -0.001 0.000 0.207 169 L C 2.341 179.211 176.870 0.000 0.000 1.086 169 L CA 1.369 56.210 54.840 0.001 0.000 0.760 169 L CB -1.724 40.337 42.059 0.002 0.000 0.910 169 L HN -0.046 nan 8.230 nan 0.000 0.437 170 L N -0.519 120.705 121.223 0.002 0.000 2.056 170 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 170 L C 2.759 179.629 176.870 0.000 0.000 1.078 170 L CA 1.467 56.308 54.840 0.002 0.000 0.749 170 L CB -0.617 41.444 42.059 0.003 0.000 0.901 170 L HN 0.210 nan 8.230 nan 0.000 0.433 171 R N -0.384 120.116 120.500 -0.000 0.000 2.115 171 R HA -0.273 4.067 4.340 -0.001 0.000 0.239 171 R C 2.133 178.432 176.300 -0.003 0.000 1.133 171 R CA 2.380 58.479 56.100 -0.001 0.000 0.935 171 R CB -0.271 30.028 30.300 -0.001 0.000 0.853 171 R HN 0.378 nan 8.270 nan 0.000 0.433 172 E N -0.638 119.560 120.200 -0.003 0.000 2.216 172 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 172 E C 1.577 178.174 176.600 -0.006 0.000 0.988 172 E CA 0.998 57.396 56.400 -0.004 0.000 0.834 172 E CB 0.089 29.787 29.700 -0.003 0.000 0.772 172 E HN 0.493 nan 8.360 nan 0.000 0.479 173 A N -0.082 122.735 122.820 -0.006 0.000 2.014 173 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 173 A C 1.667 179.246 177.584 -0.009 0.000 1.163 173 A CA 0.731 52.763 52.037 -0.008 0.000 0.652 173 A CB -0.188 18.808 19.000 -0.007 0.000 0.808 173 A HN 0.190 nan 8.150 nan 0.000 0.449 174 L N 0.703 121.922 121.223 -0.006 0.000 2.395 174 L HA -0.153 4.187 4.340 -0.001 0.000 0.218 174 L C 2.639 179.503 176.870 -0.009 0.000 1.130 174 L CA 1.701 56.536 54.840 -0.007 0.000 0.826 174 L CB -0.940 41.116 42.059 -0.005 0.000 0.941 174 L HN 0.739 nan 8.230 nan 0.000 0.451 175 Q N -0.656 119.138 119.800 -0.009 0.000 2.250 175 Q HA -0.301 4.038 4.340 -0.001 0.000 0.215 175 Q C 1.791 177.784 176.000 -0.012 0.000 1.002 175 Q CA 2.501 58.298 55.803 -0.010 0.000 0.910 175 Q CB -0.483 28.249 28.738 -0.009 0.000 0.939 175 Q HN 0.450 nan 8.270 nan 0.000 0.416 176 I N -0.797 119.765 120.570 -0.012 0.000 4.323 176 I HA 0.091 4.261 4.170 -0.001 0.000 0.328 176 I C 1.903 178.012 176.117 -0.013 0.000 1.310 176 I CA -0.047 61.246 61.300 -0.013 0.000 1.186 176 I CB 0.369 38.361 38.000 -0.014 0.000 1.130 176 I HN 0.258 nan 8.210 nan 0.000 0.411 177 M N -0.072 119.520 119.600 -0.014 0.000 2.229 177 M HA -0.180 4.299 4.480 -0.001 0.000 0.264 177 M C 1.609 177.895 176.300 -0.024 0.000 1.063 177 M CA 1.754 57.045 55.300 -0.015 0.000 1.114 177 M CB -0.255 32.339 32.600 -0.011 0.000 1.387 177 M HN 0.137 nan 8.290 nan 0.000 0.420 178 D N 1.199 121.585 120.400 -0.023 0.000 2.177 178 D HA -0.183 4.457 4.640 -0.001 0.000 0.189 178 D C 1.272 177.552 176.300 -0.033 0.000 1.002 178 D CA 2.378 56.361 54.000 -0.028 0.000 0.845 178 D CB -0.081 40.707 40.800 -0.021 0.000 0.960 178 D HN 0.521 nan 8.370 nan 0.000 0.447 179 S N -0.870 114.815 115.700 -0.025 0.000 2.967 179 S HA 0.193 4.663 4.470 -0.001 0.000 0.254 179 S C -0.473 174.113 174.600 -0.024 0.000 1.089 179 S CA -0.238 57.948 58.200 -0.023 0.000 1.183 179 S CB -0.025 63.165 63.200 -0.016 0.000 0.848 179 S HN 0.280 nan 8.310 nan 0.000 0.477 180 D N -0.414 119.967 120.400 -0.033 0.000 2.633 180 D HA 0.162 4.802 4.640 -0.001 0.000 0.198 180 D C -0.472 175.797 176.300 -0.051 0.000 1.273 180 D CA -0.370 53.612 54.000 -0.030 0.000 0.830 180 D CB 0.911 41.705 40.800 -0.010 0.000 1.771 180 D HN -0.116 nan 8.370 nan 0.000 0.547 181 D N 2.360 122.718 120.400 -0.069 0.000 2.264 181 D HA 0.134 4.774 4.640 -0.001 0.000 0.208 181 D C 1.506 177.753 176.300 -0.087 0.000 0.966 181 D CA 1.454 55.392 54.000 -0.103 0.000 0.864 181 D CB 0.513 41.240 40.800 -0.123 0.000 0.933 181 D HN 0.626 nan 8.370 nan 0.000 0.499 182 G N 0.404 109.173 108.800 -0.050 0.000 3.987 182 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.220 182 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.220 182 G C 0.860 175.785 174.900 0.041 0.000 0.871 182 G CA 0.125 45.212 45.100 -0.022 0.000 0.881 182 G HN 0.228 nan 8.290 nan 0.000 0.674 183 E N 0.719 120.940 120.200 0.035 0.000 2.051 183 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 183 E C 2.467 179.175 176.600 0.181 0.000 0.991 183 E CA 1.693 58.160 56.400 0.111 0.000 0.799 183 E CB -0.076 29.661 29.700 0.062 0.000 0.748 183 E HN 0.689 nan 8.360 nan 0.000 0.449 184 Q N -0.021 119.848 119.800 0.115 0.000 2.119 184 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 184 Q C 2.096 178.190 176.000 0.156 0.000 0.972 184 Q CA 1.347 57.222 55.803 0.120 0.000 0.847 184 Q CB -0.289 28.495 28.738 0.077 0.000 0.903 184 Q HN 0.206 nan 8.270 nan 0.000 0.433 185 A N 1.072 123.977 122.820 0.142 0.000 1.902 185 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 185 A C 1.915 179.670 177.584 0.286 0.000 1.181 185 A CA 1.312 53.449 52.037 0.167 0.000 0.623 185 A CB -0.937 18.135 19.000 0.120 0.000 0.818 185 A HN 0.566 nan 8.150 nan 0.000 0.443 186 F N 0.705 120.735 119.950 0.134 0.000 2.102 186 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 186 F C 1.887 177.856 175.800 0.282 0.000 1.105 186 F CA 1.756 59.871 58.000 0.192 0.000 1.239 186 F CB -0.381 38.631 39.000 0.019 0.000 0.991 186 F HN 0.140 nan 8.300 nan 0.000 0.474 187 L N -0.551 120.724 121.223 0.088 0.000 2.046 187 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 187 L C 2.549 179.394 176.870 -0.042 0.000 1.077 187 L CA 1.924 56.726 54.840 -0.063 0.000 0.747 187 L CB -1.087 41.013 42.059 0.069 0.000 0.896 187 L HN 0.248 nan 8.230 nan 0.000 0.432 188 H N -0.269 118.791 119.070 -0.017 0.000 2.321 188 H HA -0.138 4.417 4.556 -0.001 0.000 0.300 188 H C 2.160 177.455 175.328 -0.055 0.000 1.087 188 H CA 1.825 57.861 56.048 -0.020 0.000 1.319 188 H CB -0.173 29.599 29.762 0.018 0.000 1.379 188 H HN 0.270 nan 8.280 nan 0.000 0.501 189 G N 0.188 109.063 108.800 0.125 0.000 2.422 189 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 189 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 189 G C 1.671 176.348 174.900 -0.372 0.000 1.146 189 G CA 0.836 45.889 45.100 -0.078 0.000 0.769 189 G HN 0.396 nan 8.290 nan 0.000 0.547 190 L N 0.649 121.668 121.223 -0.340 0.000 2.042 190 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 190 L C 2.584 179.327 176.870 -0.212 0.000 1.076 190 L CA 1.934 56.573 54.840 -0.335 0.000 0.749 190 L CB -0.339 41.462 42.059 -0.430 0.000 0.893 190 L HN 0.103 nan 8.230 nan 0.000 0.432 191 E N -0.502 119.579 120.200 -0.198 0.000 2.110 191 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 191 E C 2.281 178.797 176.600 -0.140 0.000 0.988 191 E CA 1.322 57.621 56.400 -0.168 0.000 0.804 191 E CB -0.370 29.202 29.700 -0.214 0.000 0.745 191 E HN 0.536 nan 8.360 nan 0.000 0.458 192 S N 0.923 116.532 115.700 -0.150 0.000 2.368 192 S HA -0.075 4.395 4.470 -0.001 0.000 0.225 192 S C 2.157 176.712 174.600 -0.075 0.000 1.030 192 S CA 0.761 58.902 58.200 -0.100 0.000 0.999 192 S CB -0.182 62.977 63.200 -0.068 0.000 0.844 192 S HN 0.209 nan 8.310 nan 0.000 0.459 193 I N 1.245 121.758 120.570 -0.096 0.000 2.179 193 I HA -0.172 3.997 4.170 -0.001 0.000 0.242 193 I C 2.086 178.225 176.117 0.037 0.000 1.088 193 I CA 1.234 62.509 61.300 -0.041 0.000 1.357 193 I CB -0.399 37.596 38.000 -0.007 0.000 1.051 193 I HN 0.232 nan 8.210 nan 0.000 0.409 194 I N 0.453 121.054 120.570 0.053 0.000 2.226 194 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 194 I C 2.743 178.962 176.117 0.169 0.000 1.100 194 I CA 1.199 62.593 61.300 0.158 0.000 1.374 194 I CB -0.312 37.716 38.000 0.047 0.000 1.057 194 I HN 0.197 nan 8.210 nan 0.000 0.413 195 R N 1.549 122.080 120.500 0.051 0.000 2.092 195 R HA -0.084 4.255 4.340 -0.001 0.000 0.231 195 R C 2.165 178.503 176.300 0.063 0.000 1.119 195 R CA 1.711 57.836 56.100 0.042 0.000 0.970 195 R CB -1.201 29.090 30.300 -0.016 0.000 0.864 195 R HN 0.325 nan 8.270 nan 0.000 0.440 196 G N 0.669 109.489 108.800 0.035 0.000 2.440 196 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 196 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 196 G C 1.518 176.447 174.900 0.050 0.000 1.154 196 G CA 1.173 46.279 45.100 0.009 0.000 0.767 196 G HN 0.377 nan 8.290 nan 0.000 0.552 197 I N 0.399 121.049 120.570 0.133 0.000 2.353 197 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 197 I C 2.720 178.979 176.117 0.237 0.000 1.119 197 I CA 0.926 62.339 61.300 0.190 0.000 1.417 197 I CB -0.229 37.950 38.000 0.298 0.000 1.078 197 I HN 0.266 nan 8.210 nan 0.000 0.421 198 E N 0.494 120.933 120.200 0.398 0.000 2.051 198 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 198 E C 2.358 179.042 176.600 0.140 0.000 0.991 198 E CA 1.358 57.985 56.400 0.379 0.000 0.799 198 E CB -0.143 29.716 29.700 0.265 0.000 0.748 198 E HN 0.254 nan 8.360 nan 0.000 0.449 199 V N 1.387 121.351 119.914 0.084 0.000 2.287 199 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 199 V C 2.505 178.597 176.094 -0.005 0.000 1.053 199 V CA 2.158 64.474 62.300 0.027 0.000 1.027 199 V CB -0.521 31.309 31.823 0.012 0.000 0.646 199 V HN 0.237 nan 8.190 nan 0.000 0.447 200 Q N 0.041 119.833 119.800 -0.012 0.000 2.030 200 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 200 Q C 2.167 178.112 176.000 -0.092 0.000 0.986 200 Q CA 2.067 57.843 55.803 -0.045 0.000 0.843 200 Q CB -0.713 28.001 28.738 -0.039 0.000 0.904 200 Q HN 0.510 nan 8.270 nan 0.000 0.420 201 L N 0.526 121.660 121.223 -0.149 0.000 1.989 201 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 201 L C 2.225 178.987 176.870 -0.180 0.000 1.071 201 L CA 2.780 57.445 54.840 -0.292 0.000 0.749 201 L CB -1.395 40.346 42.059 -0.530 0.000 0.890 201 L HN 0.662 nan 8.230 nan 0.000 0.431 202 T N -2.416 112.086 114.554 -0.087 0.000 2.821 202 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 202 T C 1.997 176.666 174.700 -0.052 0.000 1.046 202 T CA 1.079 63.149 62.100 -0.050 0.000 1.139 202 T CB -0.645 68.219 68.868 -0.006 0.000 0.871 202 T HN 0.403 nan 8.240 nan 0.000 0.454 203 A N 1.417 124.207 122.820 -0.049 0.000 1.978 203 A HA 0.293 4.612 4.320 -0.001 0.000 0.220 203 A C 1.562 179.115 177.584 -0.052 0.000 1.170 203 A CA 1.491 53.502 52.037 -0.043 0.000 0.636 203 A CB -0.844 18.133 19.000 -0.037 0.000 0.810 203 A HN 0.757 nan 8.150 nan 0.000 0.448 204 L N -4.140 117.039 121.223 -0.074 0.000 6.963 204 L HA -0.298 4.041 4.340 -0.001 0.000 0.053 204 L C 0.763 177.595 176.870 -0.063 0.000 2.058 204 L CA 2.029 56.821 54.840 -0.080 0.000 1.493 204 L CB -0.798 41.220 42.059 -0.069 0.000 2.899 204 L HN 0.743 nan 8.230 nan 0.000 1.124 205 L N 0.110 121.303 121.223 -0.051 0.000 2.783 205 L HA 0.404 4.743 4.340 -0.001 0.000 0.236 205 L C 0.351 177.202 176.870 -0.032 0.000 1.225 205 L CA 0.618 55.434 54.840 -0.041 0.000 1.026 205 L CB -0.322 41.714 42.059 -0.038 0.000 1.314 205 L HN 0.519 nan 8.230 nan 0.000 0.489 206 Q N -0.443 119.338 119.800 -0.032 0.000 2.552 206 Q HA 0.563 4.902 4.340 -0.001 0.000 0.289 206 Q C -0.664 175.322 176.000 -0.024 0.000 1.097 206 Q CA -1.109 54.679 55.803 -0.025 0.000 0.812 206 Q CB 1.561 30.285 28.738 -0.023 0.000 1.460 206 Q HN 0.238 nan 8.270 nan 0.000 0.452 207 I N 3.070 123.629 120.570 -0.019 0.000 2.505 207 I HA 0.071 4.241 4.170 -0.001 0.000 0.287 207 I C 0.756 176.862 176.117 -0.018 0.000 1.104 207 I CA -0.548 60.742 61.300 -0.017 0.000 1.387 207 I CB 0.492 38.484 38.000 -0.013 0.000 1.404 207 I HN 0.504 nan 8.210 nan 0.000 0.528 208 V N 0.000 119.902 119.914 -0.019 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 208 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556