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 1t6z_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVSIGVFDGV HIGHQKVLRT MKEIAFFRKD DSLIYTISYP PEYFLPDFPG DATA SEQUENCE LLMTVESRVE MLSRYARTVV LDFFRIKDLT PEGFVERYLS GVSAVVVGRD DATA SEQUENCE FRFGKNASGN ASFLRKKGVE VYEIEDVVVQ GKRVSSSLIR NLVQEGRVEE DATA SEQUENCE IPAYLGRYFE IEGIVXXXXX XXXXXXFPTA NIDRGNEKLV DLKRGVYLVR DATA SEQUENCE VHLPDGKKKF GVMNVGFRXX XXXXRNVKYE VYILDFEGDL YGQRLKLEVL DATA SEQUENCE KFMRDEKKXX XXEELKAAID QDVKSARNMI DDIINSK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.033 176.094 -0.102 0.000 1.182 2 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 2 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 3 V N 5.619 125.479 119.914 -0.089 0.000 2.483 3 V HA 0.724 4.827 4.120 -0.029 0.000 0.297 3 V C 0.159 176.206 176.094 -0.079 0.000 1.027 3 V CA 0.061 62.275 62.300 -0.143 0.000 0.855 3 V CB 2.064 33.763 31.823 -0.208 0.000 0.995 3 V HN 1.149 nan 8.190 nan 0.000 0.424 4 S N 5.810 121.465 115.700 -0.075 0.000 2.541 4 S HA 0.849 5.302 4.470 -0.029 0.000 0.283 4 S C -0.723 173.942 174.600 0.108 0.000 1.196 4 S CA -0.627 57.575 58.200 0.005 0.000 1.062 4 S CB 1.371 64.571 63.200 -0.000 0.000 1.009 4 S HN 0.520 nan 8.310 nan 0.000 0.502 5 I N 1.757 122.371 120.570 0.073 0.000 2.499 5 I HA 0.790 4.943 4.170 -0.029 0.000 0.288 5 I C 0.455 176.521 176.117 -0.085 0.000 1.048 5 I CA -0.545 60.803 61.300 0.080 0.000 1.062 5 I CB 1.904 39.850 38.000 -0.089 0.000 1.238 5 I HN 1.015 nan 8.210 nan 0.000 0.426 6 G N 3.379 112.123 108.800 -0.093 0.000 2.342 6 G HA2 0.363 4.306 3.960 -0.029 0.000 0.297 6 G HA3 0.363 4.306 3.960 -0.029 0.000 0.297 6 G C -0.203 174.340 174.900 -0.595 0.000 1.313 6 G CA -0.494 44.243 45.100 -0.604 0.000 0.830 6 G HN 0.229 nan 8.290 nan 0.000 0.506 7 V N -0.528 119.029 119.914 -0.596 0.000 2.446 7 V HA 0.160 4.263 4.120 -0.029 0.000 0.244 7 V C 1.652 177.558 176.094 -0.314 0.000 1.039 7 V CA 1.808 63.920 62.300 -0.313 0.000 1.045 7 V CB -1.206 30.512 31.823 -0.174 0.000 0.681 7 V HN 0.991 nan 8.190 nan 0.000 0.459 8 F N 0.109 119.789 119.950 -0.450 0.000 3.057 8 F HA -0.191 4.302 4.527 -0.056 0.000 0.287 8 F C 0.423 175.958 175.800 -0.442 0.000 0.834 8 F CA 0.570 57.971 58.000 -0.999 0.000 1.147 8 F CB -2.318 36.273 39.000 -0.682 0.000 1.245 8 F HN 0.331 nan 8.300 nan 0.000 0.509 9 D N 0.567 120.960 120.400 -0.013 0.000 2.412 9 D HA 0.392 5.015 4.640 -0.029 0.000 0.257 9 D C 1.290 177.699 176.300 0.182 0.000 1.217 9 D CA 1.960 56.022 54.000 0.102 0.000 0.897 9 D CB 0.559 41.445 40.800 0.143 0.000 1.132 9 D HN 0.596 nan 8.370 nan 0.000 0.493 10 G N 2.448 111.332 108.800 0.140 0.000 2.358 10 G HA2 -0.296 3.647 3.960 -0.029 0.000 0.224 10 G HA3 -0.296 3.647 3.960 -0.029 0.000 0.224 10 G C 0.724 175.719 174.900 0.159 0.000 1.073 10 G CA -0.057 45.141 45.100 0.164 0.000 0.635 10 G HN 1.462 nan 8.290 nan 0.000 0.509 11 V N 1.921 121.964 119.914 0.216 0.000 6.078 11 V HA -0.199 3.904 4.120 -0.029 0.000 0.301 11 V C 0.946 177.157 176.094 0.195 0.000 0.571 11 V CA 2.144 64.562 62.300 0.197 0.000 0.625 11 V CB -2.672 29.165 31.823 0.023 0.000 0.271 11 V HN 1.835 nan 8.190 nan 0.000 0.788 12 H N 0.042 119.277 119.070 0.275 0.000 2.548 12 H HA 0.555 5.091 4.556 -0.034 0.000 0.366 12 H C 1.559 176.913 175.328 0.044 0.000 1.433 12 H CA -0.665 55.428 56.048 0.075 0.000 1.443 12 H CB 0.253 30.001 29.762 -0.024 0.000 1.594 12 H HN 0.352 nan 8.280 nan 0.000 0.608 13 I N -2.580 118.163 120.570 0.288 0.000 2.423 13 I HA -0.069 4.084 4.170 -0.029 0.000 0.254 13 I C 1.843 178.081 176.117 0.202 0.000 1.151 13 I CA 1.889 63.295 61.300 0.176 0.000 1.421 13 I CB -0.718 37.320 38.000 0.063 0.000 1.079 13 I HN 0.663 nan 8.210 nan 0.000 0.431 14 G N -0.361 108.596 108.800 0.261 0.000 2.572 14 G HA2 -0.083 3.860 3.960 -0.029 0.000 0.216 14 G HA3 -0.083 3.860 3.960 -0.029 0.000 0.216 14 G C 1.246 176.352 174.900 0.344 0.000 1.133 14 G CA 0.612 45.829 45.100 0.195 0.000 0.791 14 G HN 0.601 nan 8.290 nan 0.000 0.538 15 H N -0.546 118.745 119.070 0.368 0.000 2.431 15 H HA 0.093 4.624 4.556 -0.041 0.000 0.295 15 H C 2.674 178.005 175.328 0.004 0.000 1.038 15 H CA 0.531 56.672 56.048 0.156 0.000 1.360 15 H CB 0.366 30.119 29.762 -0.015 0.000 1.433 15 H HN 0.325 nan 8.280 nan 0.000 0.536 16 Q N 0.793 120.670 119.800 0.129 0.000 2.226 16 Q HA -0.161 4.162 4.340 -0.029 0.000 0.204 16 Q C 1.984 178.016 176.000 0.053 0.000 0.975 16 Q CA 1.116 56.920 55.803 0.002 0.000 0.866 16 Q CB 0.131 28.939 28.738 0.116 0.000 0.915 16 Q HN 0.170 nan 8.270 nan 0.000 0.440 17 K N 0.937 121.400 120.400 0.105 0.000 1.973 17 K HA -0.135 4.168 4.320 -0.029 0.000 0.212 17 K C 1.879 178.526 176.600 0.078 0.000 1.047 17 K CA 1.385 57.728 56.287 0.093 0.000 0.937 17 K CB -0.653 31.910 32.500 0.105 0.000 0.721 17 K HN -0.007 nan 8.250 nan 0.000 0.440 18 V N 1.447 121.430 119.914 0.115 0.000 2.278 18 V HA -0.288 3.815 4.120 -0.029 0.000 0.251 18 V C 2.293 178.392 176.094 0.009 0.000 1.062 18 V CA 2.197 64.561 62.300 0.106 0.000 1.038 18 V CB -0.513 31.452 31.823 0.236 0.000 0.646 18 V HN 0.338 nan 8.190 nan 0.000 0.447 19 L N -1.189 119.982 121.223 -0.087 0.000 2.313 19 L HA -0.049 4.274 4.340 -0.029 0.000 0.214 19 L C 2.584 179.445 176.870 -0.016 0.000 1.119 19 L CA 1.096 55.831 54.840 -0.174 0.000 0.809 19 L CB -0.520 41.223 42.059 -0.527 0.000 0.933 19 L HN 0.208 nan 8.230 nan 0.000 0.449 20 R N -0.618 119.905 120.500 0.038 0.000 2.161 20 R HA -0.019 4.304 4.340 -0.029 0.000 0.213 20 R C 2.181 178.491 176.300 0.017 0.000 1.055 20 R CA 1.160 57.303 56.100 0.073 0.000 0.996 20 R CB -0.065 30.291 30.300 0.092 0.000 0.901 20 R HN 0.232 nan 8.270 nan 0.000 0.456 21 T N 1.172 115.727 114.554 0.002 0.000 2.904 21 T HA -0.088 4.245 4.350 -0.029 0.000 0.267 21 T C 1.621 176.262 174.700 -0.098 0.000 1.059 21 T CA 0.824 62.908 62.100 -0.028 0.000 1.137 21 T CB 0.034 68.899 68.868 -0.006 0.000 0.879 21 T HN 0.211 nan 8.240 nan 0.000 0.467 22 M N 1.305 120.854 119.600 -0.085 0.000 2.059 22 M HA -0.136 4.327 4.480 -0.029 0.000 0.259 22 M C 2.096 178.319 176.300 -0.128 0.000 1.072 22 M CA 1.784 57.010 55.300 -0.122 0.000 1.117 22 M CB -0.188 32.354 32.600 -0.096 0.000 1.320 22 M HN 0.020 nan 8.290 nan 0.000 0.408 23 K N 0.009 120.370 120.400 -0.067 0.000 2.113 23 K HA -0.263 4.040 4.320 -0.029 0.000 0.208 23 K C 1.909 178.484 176.600 -0.040 0.000 1.047 23 K CA 2.139 58.401 56.287 -0.043 0.000 0.928 23 K CB -0.339 32.154 32.500 -0.011 0.000 0.716 23 K HN 0.559 nan 8.250 nan 0.000 0.446 24 E N 1.346 121.515 120.200 -0.052 0.000 2.017 24 E HA -0.174 4.159 4.350 -0.029 0.000 0.193 24 E C 1.967 178.506 176.600 -0.102 0.000 0.997 24 E CA 1.124 57.523 56.400 -0.001 0.000 0.804 24 E CB -0.075 29.645 29.700 0.034 0.000 0.757 24 E HN 0.213 nan 8.360 nan 0.000 0.448 25 I N 0.996 121.335 120.570 -0.384 0.000 2.315 25 I HA -0.294 3.859 4.170 -0.029 0.000 0.251 25 I C 2.442 178.073 176.117 -0.809 0.000 1.125 25 I CA 1.080 61.769 61.300 -1.018 0.000 1.392 25 I CB -0.319 37.136 38.000 -0.908 0.000 1.065 25 I HN 0.260 nan 8.210 nan 0.000 0.424 26 A N -0.003 122.600 122.820 -0.361 0.000 2.014 26 A HA -0.190 4.113 4.320 -0.029 0.000 0.218 26 A C 2.128 179.648 177.584 -0.106 0.000 1.163 26 A CA 0.952 52.865 52.037 -0.208 0.000 0.652 26 A CB -0.658 18.277 19.000 -0.109 0.000 0.808 26 A HN 0.452 nan 8.150 nan 0.000 0.449 27 F N 0.543 120.385 119.950 -0.181 0.000 2.187 27 F HA -0.044 4.459 4.527 -0.041 0.000 0.295 27 F C 1.686 177.503 175.800 0.029 0.000 1.091 27 F CA 1.541 59.507 58.000 -0.057 0.000 1.308 27 F CB -0.301 38.692 39.000 -0.011 0.000 1.030 27 F HN 0.341 nan 8.300 nan 0.000 0.487 28 F N -0.286 119.676 119.950 0.019 0.000 2.780 28 F HA 0.292 4.814 4.527 -0.008 0.000 0.299 28 F C 1.621 177.368 175.800 -0.090 0.000 1.146 28 F CA 0.274 58.233 58.000 -0.069 0.000 1.428 28 F CB -1.028 37.996 39.000 0.040 0.000 1.115 28 F HN -0.174 nan 8.300 nan 0.000 0.583 29 R N 0.336 120.802 120.500 -0.056 0.000 2.334 29 R HA 0.104 4.427 4.340 -0.029 0.000 0.212 29 R C 0.017 176.278 176.300 -0.064 0.000 0.897 29 R CA -0.225 55.858 56.100 -0.028 0.000 1.056 29 R CB -0.011 30.201 30.300 -0.146 0.000 1.046 29 R HN -0.042 nan 8.270 nan 0.000 0.513 30 K N 1.659 121.983 120.400 -0.128 0.000 3.244 30 K HA -0.182 4.121 4.320 -0.029 0.000 0.270 30 K C -1.135 175.410 176.600 -0.091 0.000 1.016 30 K CA 0.689 56.894 56.287 -0.137 0.000 0.754 30 K CB -1.063 31.370 32.500 -0.111 0.000 1.326 30 K HN 0.197 nan 8.250 nan 0.000 0.465 31 D N -0.629 119.715 120.400 -0.094 0.000 2.523 31 D HA 0.324 4.947 4.640 -0.029 0.000 0.236 31 D C -0.543 175.717 176.300 -0.066 0.000 1.094 31 D CA -0.666 53.289 54.000 -0.075 0.000 0.942 31 D CB 1.251 42.003 40.800 -0.080 0.000 1.447 31 D HN 0.069 nan 8.370 nan 0.000 0.479 32 D N -0.284 120.080 120.400 -0.060 0.000 2.383 32 D HA 0.251 4.874 4.640 -0.029 0.000 0.248 32 D C -0.569 175.688 176.300 -0.071 0.000 1.170 32 D CA 0.095 54.062 54.000 -0.055 0.000 0.977 32 D CB 1.119 41.887 40.800 -0.053 0.000 1.120 32 D HN 0.021 nan 8.370 nan 0.000 0.481 33 S N 0.306 115.966 115.700 -0.067 0.000 2.449 33 S HA 0.512 4.965 4.470 -0.029 0.000 0.310 33 S C -0.891 173.649 174.600 -0.101 0.000 1.096 33 S CA -0.610 57.541 58.200 -0.083 0.000 1.095 33 S CB 0.817 63.980 63.200 -0.062 0.000 1.007 33 S HN 0.281 nan 8.310 nan 0.000 0.474 34 L N 5.357 126.494 121.223 -0.143 0.000 2.438 34 L HA 0.666 4.989 4.340 -0.029 0.000 0.270 34 L C -1.556 175.185 176.870 -0.214 0.000 0.972 34 L CA -0.297 54.429 54.840 -0.190 0.000 0.831 34 L CB 1.375 43.265 42.059 -0.281 0.000 1.273 34 L HN 0.619 nan 8.230 nan 0.000 0.405 35 I N 5.481 125.953 120.570 -0.163 0.000 2.321 35 I HA 0.270 4.423 4.170 -0.029 0.000 0.291 35 I C -1.065 175.070 176.117 0.031 0.000 0.998 35 I CA -0.448 60.772 61.300 -0.133 0.000 1.227 35 I CB 0.874 38.743 38.000 -0.218 0.000 1.368 35 I HN 0.460 nan 8.210 nan 0.000 0.466 36 Y N 4.471 124.788 120.300 0.029 0.000 2.434 36 Y HA 0.258 4.793 4.550 -0.024 0.000 0.341 36 Y C 0.657 176.637 175.900 0.133 0.000 0.965 36 Y CA -0.933 57.201 58.100 0.056 0.000 1.205 36 Y CB 1.503 39.997 38.460 0.057 0.000 1.121 36 Y HN 0.363 nan 8.280 nan 0.000 0.507 37 T N 6.100 120.800 114.554 0.244 0.000 2.753 37 T HA 0.477 4.810 4.350 -0.029 0.000 0.297 37 T C 0.066 174.784 174.700 0.031 0.000 0.981 37 T CA -0.531 61.688 62.100 0.198 0.000 0.956 37 T CB -0.337 68.617 68.868 0.143 0.000 0.936 37 T HN 0.435 nan 8.240 nan 0.000 0.463 38 I N 5.327 125.892 120.570 -0.010 0.000 2.505 38 I HA 0.027 4.180 4.170 -0.029 0.000 0.287 38 I C 2.060 178.082 176.117 -0.157 0.000 1.104 38 I CA -0.264 60.991 61.300 -0.075 0.000 1.387 38 I CB 1.019 38.995 38.000 -0.041 0.000 1.404 38 I HN 0.824 nan 8.210 nan 0.000 0.528 39 S N 6.232 121.783 115.700 -0.248 0.000 2.378 39 S HA -0.218 4.235 4.470 -0.029 0.000 0.229 39 S C 0.272 174.357 174.600 -0.859 0.000 1.052 39 S CA 1.205 59.063 58.200 -0.570 0.000 1.084 39 S CB -0.260 62.528 63.200 -0.686 0.000 0.950 39 S HN 0.548 nan 8.310 nan 0.000 0.440 40 Y N 1.721 121.840 120.300 -0.302 0.000 2.524 40 Y HA 0.682 5.216 4.550 -0.026 0.000 0.347 40 Y C -2.632 173.009 175.900 -0.432 0.000 1.005 40 Y CA -2.928 54.814 58.100 -0.598 0.000 1.025 40 Y CB 1.419 39.181 38.460 -1.163 0.000 1.275 40 Y HN 0.056 nan 8.280 nan 0.000 0.460 41 P HA 0.253 nan 4.420 nan 0.000 0.278 41 P C -2.440 174.691 177.300 -0.281 0.000 1.258 41 P CA -1.824 61.169 63.100 -0.179 0.000 0.811 41 P CB 1.698 33.320 31.700 -0.130 0.000 1.063 42 P HA -0.144 nan 4.420 nan 0.000 0.216 42 P C 1.147 178.374 177.300 -0.122 0.000 1.150 42 P CA 1.581 64.668 63.100 -0.021 0.000 0.837 42 P CB -0.061 31.685 31.700 0.076 0.000 0.786 43 E N -1.743 118.339 120.200 -0.198 0.000 2.265 43 E HA -0.196 4.137 4.350 -0.029 0.000 0.196 43 E C 1.704 177.908 176.600 -0.660 0.000 0.996 43 E CA 0.626 56.890 56.400 -0.227 0.000 0.832 43 E CB -1.222 28.468 29.700 -0.018 0.000 0.756 43 E HN 0.378 nan 8.360 nan 0.000 0.491 44 Y N -0.463 119.024 120.300 -1.354 0.000 2.384 44 Y HA -0.236 4.297 4.550 -0.027 0.000 0.289 44 Y C 1.002 176.201 175.900 -1.168 0.000 1.152 44 Y CA 1.276 58.260 58.100 -1.861 0.000 1.258 44 Y CB -0.026 37.453 38.460 -1.635 0.000 0.979 44 Y HN 0.021 nan 8.280 nan 0.000 0.549 45 F N -0.466 119.239 119.950 -0.408 0.000 2.619 45 F HA 0.151 4.660 4.527 -0.029 0.000 0.293 45 F C 0.729 176.423 175.800 -0.176 0.000 1.119 45 F CA -0.178 57.655 58.000 -0.279 0.000 1.445 45 F CB -0.315 38.564 39.000 -0.203 0.000 1.119 45 F HN -0.233 nan 8.300 nan 0.000 0.573 46 L N 1.813 123.031 121.223 -0.007 0.000 2.456 46 L HA 0.061 4.383 4.340 -0.029 0.000 0.272 46 L C -1.055 175.826 176.870 0.017 0.000 1.189 46 L CA -1.480 53.375 54.840 0.026 0.000 0.846 46 L CB 0.035 42.115 42.059 0.035 0.000 1.111 46 L HN -0.135 nan 8.230 nan 0.000 0.475 47 P HA -0.207 nan 4.420 nan 0.000 0.217 47 P C 0.571 177.881 177.300 0.016 0.000 1.148 47 P CA 1.362 64.469 63.100 0.012 0.000 0.834 47 P CB 0.032 31.740 31.700 0.014 0.000 0.783 48 D N -1.946 118.474 120.400 0.033 0.000 2.395 48 D HA -0.033 4.590 4.640 -0.029 0.000 0.226 48 D C -0.120 176.203 176.300 0.037 0.000 1.146 48 D CA -0.646 53.367 54.000 0.021 0.000 0.830 48 D CB -0.708 40.100 40.800 0.014 0.000 0.958 48 D HN 0.062 nan 8.370 nan 0.000 0.501 49 F N 2.540 122.428 119.950 -0.105 0.000 2.541 49 F HA 0.219 4.727 4.527 -0.031 0.000 0.378 49 F C -1.322 174.414 175.800 -0.107 0.000 1.068 49 F CA -2.165 55.764 58.000 -0.118 0.000 1.199 49 F CB 1.109 39.988 39.000 -0.201 0.000 1.091 49 F HN -0.202 nan 8.300 nan 0.000 0.555 50 P HA 0.087 nan 4.420 nan 0.000 0.216 50 P C -0.080 176.903 177.300 -0.529 0.000 1.150 50 P CA 1.546 64.341 63.100 -0.508 0.000 0.837 50 P CB -0.151 31.267 31.700 -0.469 0.000 0.786 51 G N -1.929 106.272 108.800 -0.999 0.000 2.484 51 G HA2 -0.042 3.901 3.960 -0.029 0.000 0.685 51 G HA3 -0.042 3.901 3.960 -0.029 0.000 0.685 51 G C -1.184 173.624 174.900 -0.154 0.000 1.294 51 G CA -1.056 43.840 45.100 -0.339 0.000 0.879 51 G HN 0.141 nan 8.290 nan 0.000 0.646 52 L N 0.964 122.354 121.223 0.278 0.000 2.417 52 L HA 0.331 4.654 4.340 -0.029 0.000 0.268 52 L C 2.048 179.030 176.870 0.187 0.000 1.158 52 L CA -0.771 54.235 54.840 0.277 0.000 0.819 52 L CB 0.645 42.901 42.059 0.329 0.000 1.112 52 L HN 0.582 nan 8.230 nan 0.000 0.458 53 L N 2.671 124.014 121.223 0.199 0.000 2.265 53 L HA -0.060 4.263 4.340 -0.029 0.000 0.215 53 L C 0.689 177.662 176.870 0.172 0.000 1.117 53 L CA 1.153 56.168 54.840 0.293 0.000 0.782 53 L CB -0.312 41.921 42.059 0.291 0.000 0.914 53 L HN 0.686 nan 8.230 nan 0.000 0.441 54 M N -3.013 116.654 119.600 0.111 0.000 2.773 54 M HA 0.407 4.870 4.480 -0.029 0.000 0.270 54 M C -0.387 175.949 176.300 0.060 0.000 1.238 54 M CA -0.878 54.444 55.300 0.036 0.000 0.832 54 M CB 1.568 34.166 32.600 -0.002 0.000 1.672 54 M HN -0.171 nan 8.290 nan 0.000 0.480 55 T N -0.908 113.666 114.554 0.033 0.000 2.860 55 T HA 0.332 4.665 4.350 -0.029 0.000 0.299 55 T C 1.064 175.775 174.700 0.018 0.000 1.045 55 T CA -0.665 61.464 62.100 0.048 0.000 1.071 55 T CB 1.138 70.026 68.868 0.033 0.000 0.985 55 T HN 0.490 nan 8.240 nan 0.000 0.537 56 V N 1.369 121.283 119.914 -0.001 0.000 2.392 56 V HA -0.153 3.950 4.120 -0.029 0.000 0.249 56 V C 2.824 178.896 176.094 -0.036 0.000 1.059 56 V CA 2.302 64.565 62.300 -0.062 0.000 1.051 56 V CB -1.023 30.708 31.823 -0.153 0.000 0.658 56 V HN 1.085 nan 8.190 nan 0.000 0.455 57 E N 0.075 120.266 120.200 -0.015 0.000 2.085 57 E HA -0.219 4.114 4.350 -0.029 0.000 0.194 57 E C 2.329 178.921 176.600 -0.013 0.000 0.994 57 E CA 1.718 58.112 56.400 -0.010 0.000 0.801 57 E CB -0.080 29.620 29.700 0.001 0.000 0.743 57 E HN 0.608 nan 8.360 nan 0.000 0.453 58 S N 0.366 116.058 115.700 -0.013 0.000 2.368 58 S HA -0.162 4.291 4.470 -0.029 0.000 0.224 58 S C 1.879 176.469 174.600 -0.016 0.000 1.029 58 S CA 1.220 59.409 58.200 -0.018 0.000 0.988 58 S CB -0.298 62.886 63.200 -0.027 0.000 0.838 58 S HN 0.291 nan 8.310 nan 0.000 0.462 59 R N 1.009 121.501 120.500 -0.014 0.000 2.091 59 R HA -0.092 4.231 4.340 -0.029 0.000 0.238 59 R C 1.971 178.256 176.300 -0.026 0.000 1.136 59 R CA 1.413 57.505 56.100 -0.014 0.000 0.959 59 R CB -0.441 29.852 30.300 -0.013 0.000 0.856 59 R HN 0.246 nan 8.270 nan 0.000 0.437 60 V N 1.102 121.001 119.914 -0.026 0.000 2.427 60 V HA -0.203 3.900 4.120 -0.029 0.000 0.248 60 V C 2.277 178.360 176.094 -0.019 0.000 1.051 60 V CA 2.129 64.413 62.300 -0.026 0.000 1.048 60 V CB -0.462 31.349 31.823 -0.020 0.000 0.666 60 V HN 0.498 nan 8.190 nan 0.000 0.456 61 E N -0.271 119.920 120.200 -0.014 0.000 2.118 61 E HA -0.240 4.093 4.350 -0.029 0.000 0.195 61 E C 2.233 178.834 176.600 0.000 0.000 0.992 61 E CA 1.592 57.986 56.400 -0.011 0.000 0.804 61 E CB -0.104 29.587 29.700 -0.015 0.000 0.741 61 E HN 0.540 nan 8.360 nan 0.000 0.458 62 M N -0.036 119.568 119.600 0.006 0.000 2.236 62 M HA -0.056 4.407 4.480 -0.029 0.000 0.266 62 M C 2.316 178.662 176.300 0.078 0.000 1.070 62 M CA 0.821 56.147 55.300 0.043 0.000 1.137 62 M CB -0.061 32.562 32.600 0.038 0.000 1.378 62 M HN 0.206 nan 8.290 nan 0.000 0.426 63 L N -0.491 120.723 121.223 -0.014 0.000 2.083 63 L HA -0.175 4.148 4.340 -0.029 0.000 0.209 63 L C 2.387 179.274 176.870 0.028 0.000 1.083 63 L CA 0.979 55.769 54.840 -0.084 0.000 0.752 63 L CB -0.632 41.319 42.059 -0.179 0.000 0.899 63 L HN 0.238 nan 8.230 nan 0.000 0.433 64 S N -0.677 115.033 115.700 0.016 0.000 2.500 64 S HA -0.144 4.309 4.470 -0.029 0.000 0.239 64 S C 1.905 176.520 174.600 0.024 0.000 0.989 64 S CA 0.753 58.960 58.200 0.012 0.000 0.951 64 S CB -0.229 62.968 63.200 -0.005 0.000 0.759 64 S HN 0.253 nan 8.310 nan 0.000 0.523 65 R N -0.340 120.199 120.500 0.065 0.000 2.236 65 R HA 0.154 4.477 4.340 -0.029 0.000 0.208 65 R C 1.103 177.327 176.300 -0.127 0.000 1.036 65 R CA 0.946 57.027 56.100 -0.033 0.000 1.001 65 R CB -0.152 30.113 30.300 -0.057 0.000 0.896 65 R HN 0.530 nan 8.270 nan 0.000 0.464 66 Y N -1.931 118.312 120.300 -0.095 0.000 2.314 66 Y HA 0.461 4.996 4.550 -0.026 0.000 0.294 66 Y C 0.721 176.561 175.900 -0.100 0.000 1.139 66 Y CA 0.239 58.277 58.100 -0.103 0.000 1.162 66 Y CB 0.413 38.792 38.460 -0.135 0.000 1.121 66 Y HN 0.017 nan 8.280 nan 0.000 0.529 67 A N -0.170 122.692 122.820 0.070 0.000 2.609 67 A HA 0.506 4.809 4.320 -0.029 0.000 0.291 67 A C -1.062 176.506 177.584 -0.026 0.000 1.096 67 A CA -0.955 51.078 52.037 -0.006 0.000 0.684 67 A CB 0.739 19.718 19.000 -0.035 0.000 1.282 67 A HN 0.150 nan 8.150 nan 0.000 0.412 68 R N 0.445 120.924 120.500 -0.035 0.000 2.523 68 R HA 0.236 4.559 4.340 -0.029 0.000 0.281 68 R C -0.863 175.415 176.300 -0.037 0.000 0.969 68 R CA 1.171 57.252 56.100 -0.031 0.000 1.093 68 R CB 0.010 30.289 30.300 -0.035 0.000 0.917 68 R HN 0.640 nan 8.270 nan 0.000 0.408 69 T N 4.023 118.567 114.554 -0.017 0.000 2.807 69 T HA 0.374 4.707 4.350 -0.029 0.000 0.279 69 T C -0.892 173.834 174.700 0.044 0.000 0.993 69 T CA -0.649 61.448 62.100 -0.005 0.000 0.970 69 T CB 1.816 70.670 68.868 -0.023 0.000 0.950 69 T HN 0.292 nan 8.240 nan 0.000 0.441 70 V N 3.643 123.625 119.914 0.113 0.000 2.495 70 V HA 0.398 4.501 4.120 -0.029 0.000 0.298 70 V C -0.068 176.119 176.094 0.156 0.000 1.031 70 V CA -0.823 61.584 62.300 0.179 0.000 0.871 70 V CB 2.003 34.038 31.823 0.352 0.000 0.988 70 V HN 0.726 nan 8.190 nan 0.000 0.432 71 V N 6.526 126.480 119.914 0.067 0.000 2.432 71 V HA 0.323 4.426 4.120 -0.029 0.000 0.271 71 V C 0.103 176.168 176.094 -0.049 0.000 1.046 71 V CA -0.274 62.028 62.300 0.002 0.000 0.945 71 V CB 1.171 32.982 31.823 -0.021 0.000 0.992 71 V HN 0.578 nan 8.190 nan 0.000 0.471 72 L N 4.320 125.464 121.223 -0.131 0.000 2.276 72 L HA 0.413 4.735 4.340 -0.029 0.000 0.286 72 L C 0.140 176.933 176.870 -0.127 0.000 1.061 72 L CA -0.455 54.237 54.840 -0.246 0.000 0.807 72 L CB 1.272 43.072 42.059 -0.433 0.000 1.177 72 L HN 0.580 nan 8.230 nan 0.000 0.429 73 D N 2.394 122.763 120.400 -0.051 0.000 2.325 73 D HA -0.037 4.586 4.640 -0.029 0.000 0.251 73 D C 0.702 177.020 176.300 0.031 0.000 1.196 73 D CA -0.134 53.886 54.000 0.033 0.000 0.866 73 D CB 0.873 41.749 40.800 0.127 0.000 1.101 73 D HN 0.377 nan 8.370 nan 0.000 0.476 74 F N 4.522 124.399 119.950 -0.122 0.000 2.120 74 F HA -0.247 4.261 4.527 -0.032 0.000 0.300 74 F C 1.319 177.030 175.800 -0.148 0.000 1.095 74 F CA 1.548 59.453 58.000 -0.158 0.000 1.249 74 F CB -0.235 38.657 39.000 -0.181 0.000 0.995 74 F HN 0.357 nan 8.300 nan 0.000 0.480 75 F N 0.513 120.544 119.950 0.135 0.000 2.134 75 F HA -0.108 4.403 4.527 -0.026 0.000 0.299 75 F C 2.538 178.277 175.800 -0.101 0.000 1.097 75 F CA 1.662 59.658 58.000 -0.007 0.000 1.264 75 F CB -0.970 38.112 39.000 0.136 0.000 1.001 75 F HN -0.165 nan 8.300 nan 0.000 0.479 76 R N 0.085 120.662 120.500 0.128 0.000 2.235 76 R HA 0.017 4.340 4.340 -0.029 0.000 0.213 76 R C 1.821 178.151 176.300 0.050 0.000 1.059 76 R CA 1.211 57.366 56.100 0.091 0.000 0.997 76 R CB -0.221 30.158 30.300 0.131 0.000 0.884 76 R HN 0.516 nan 8.270 nan 0.000 0.462 77 I N -2.811 117.728 120.570 -0.052 0.000 4.288 77 I HA 0.122 4.274 4.170 -0.029 0.000 0.331 77 I C 1.346 177.382 176.117 -0.134 0.000 1.322 77 I CA -0.212 61.088 61.300 0.000 0.000 1.149 77 I CB 0.250 38.272 38.000 0.037 0.000 1.112 77 I HN -0.116 nan 8.210 nan 0.000 0.403 78 K N 1.082 121.240 120.400 -0.404 0.000 2.152 78 K HA -0.127 4.176 4.320 -0.029 0.000 0.206 78 K C 0.875 177.346 176.600 -0.215 0.000 1.048 78 K CA 1.971 57.978 56.287 -0.467 0.000 0.933 78 K CB -0.406 31.548 32.500 -0.909 0.000 0.721 78 K HN 0.308 nan 8.250 nan 0.000 0.447 79 D N 0.961 121.279 120.400 -0.138 0.000 2.333 79 D HA 0.089 4.712 4.640 -0.029 0.000 0.208 79 D C 0.730 177.021 176.300 -0.016 0.000 0.984 79 D CA 0.177 54.138 54.000 -0.066 0.000 0.873 79 D CB 0.065 40.837 40.800 -0.045 0.000 0.935 79 D HN 0.180 nan 8.370 nan 0.000 0.521 80 L N 1.545 122.786 121.223 0.030 0.000 2.499 80 L HA 0.031 4.354 4.340 -0.029 0.000 0.281 80 L C 1.350 178.266 176.870 0.077 0.000 1.234 80 L CA 0.086 54.980 54.840 0.091 0.000 0.839 80 L CB 0.176 42.360 42.059 0.209 0.000 1.104 80 L HN -0.002 nan 8.230 nan 0.000 0.500 81 T N -1.266 113.334 114.554 0.077 0.000 2.824 81 T HA 0.247 4.580 4.350 -0.029 0.000 0.277 81 T C -1.948 172.807 174.700 0.092 0.000 0.975 81 T CA -1.714 60.403 62.100 0.028 0.000 0.966 81 T CB 1.221 70.101 68.868 0.019 0.000 1.054 81 T HN 0.330 nan 8.240 nan 0.000 0.533 82 P HA -0.063 nan 4.420 nan 0.000 0.215 82 P C 1.347 178.818 177.300 0.285 0.000 1.157 82 P CA 1.041 64.107 63.100 -0.056 0.000 0.868 82 P CB 0.032 31.038 31.700 -1.157 0.000 0.788 83 E N -0.611 119.728 120.200 0.232 0.000 2.038 83 E HA -0.147 4.186 4.350 -0.029 0.000 0.195 83 E C 2.301 179.062 176.600 0.267 0.000 1.000 83 E CA 1.783 58.409 56.400 0.377 0.000 0.803 83 E CB -1.523 28.341 29.700 0.274 0.000 0.750 83 E HN 0.201 nan 8.360 nan 0.000 0.448 84 G N -0.125 108.791 108.800 0.194 0.000 2.442 84 G HA2 -0.294 3.649 3.960 -0.029 0.000 0.219 84 G HA3 -0.294 3.649 3.960 -0.029 0.000 0.219 84 G C 1.467 176.457 174.900 0.150 0.000 1.141 84 G CA 0.711 45.892 45.100 0.135 0.000 0.763 84 G HN 0.248 nan 8.290 nan 0.000 0.554 85 F N 1.283 121.331 119.950 0.164 0.000 2.075 85 F HA -0.111 4.395 4.527 -0.035 0.000 0.297 85 F C 2.748 178.653 175.800 0.176 0.000 1.113 85 F CA 1.621 59.738 58.000 0.195 0.000 1.218 85 F CB -0.358 38.723 39.000 0.135 0.000 0.984 85 F HN 0.010 nan 8.300 nan 0.000 0.472 86 V N 0.625 120.689 119.914 0.250 0.000 2.287 86 V HA -0.340 3.763 4.120 -0.029 0.000 0.248 86 V C 2.376 178.490 176.094 0.033 0.000 1.053 86 V CA 2.305 64.710 62.300 0.174 0.000 1.027 86 V CB -0.945 31.078 31.823 0.333 0.000 0.646 86 V HN 0.489 nan 8.190 nan 0.000 0.447 87 E N 0.407 120.633 120.200 0.043 0.000 2.118 87 E HA -0.290 4.043 4.350 -0.029 0.000 0.195 87 E C 2.380 178.908 176.600 -0.121 0.000 0.992 87 E CA 1.767 58.157 56.400 -0.017 0.000 0.804 87 E CB -0.117 29.588 29.700 0.007 0.000 0.741 87 E HN 0.537 nan 8.360 nan 0.000 0.458 88 R N -1.568 118.793 120.500 -0.231 0.000 2.173 88 R HA -0.033 4.290 4.340 -0.029 0.000 0.208 88 R C 1.078 176.980 176.300 -0.663 0.000 1.035 88 R CA 0.924 56.747 56.100 -0.461 0.000 1.004 88 R CB 0.125 30.064 30.300 -0.603 0.000 0.917 88 R HN 0.229 nan 8.270 nan 0.000 0.462 89 Y N -0.971 119.101 120.300 -0.379 0.000 2.444 89 Y HA 0.304 4.838 4.550 -0.027 0.000 0.252 89 Y C 0.485 176.356 175.900 -0.048 0.000 1.091 89 Y CA -0.035 57.873 58.100 -0.320 0.000 1.276 89 Y CB 0.978 38.927 38.460 -0.853 0.000 1.170 89 Y HN -0.093 nan 8.280 nan 0.000 0.517 90 L N -0.238 121.004 121.223 0.031 0.000 3.083 90 L HA 0.340 4.663 4.340 -0.029 0.000 0.286 90 L C -0.066 176.823 176.870 0.032 0.000 1.307 90 L CA -0.125 54.760 54.840 0.076 0.000 0.897 90 L CB 0.487 42.613 42.059 0.111 0.000 1.306 90 L HN -0.133 nan 8.230 nan 0.000 0.569 91 S N 0.395 116.097 115.700 0.004 0.000 2.513 91 S HA 0.465 4.918 4.470 -0.029 0.000 0.276 91 S C 1.122 175.719 174.600 -0.004 0.000 1.254 91 S CA 0.466 58.662 58.200 -0.006 0.000 1.053 91 S CB 1.324 64.509 63.200 -0.025 0.000 0.958 91 S HN 0.739 nan 8.310 nan 0.000 0.491 92 G N 2.183 110.982 108.800 -0.002 0.000 2.153 92 G HA2 -0.219 3.724 3.960 -0.029 0.000 0.252 92 G HA3 -0.219 3.724 3.960 -0.029 0.000 0.252 92 G C -0.001 174.894 174.900 -0.007 0.000 0.994 92 G CA 0.057 45.153 45.100 -0.007 0.000 0.698 92 G HN 0.683 nan 8.290 nan 0.000 0.521 93 V N 1.686 121.601 119.914 0.002 0.000 2.350 93 V HA 0.476 4.579 4.120 -0.029 0.000 0.276 93 V C 1.458 177.559 176.094 0.012 0.000 1.028 93 V CA 0.479 62.779 62.300 0.001 0.000 0.860 93 V CB 1.415 33.244 31.823 0.009 0.000 0.990 93 V HN 0.639 nan 8.190 nan 0.000 0.453 94 S N 3.460 119.165 115.700 0.009 0.000 2.458 94 S HA 0.409 4.862 4.470 -0.029 0.000 0.223 94 S C 0.693 175.312 174.600 0.032 0.000 1.019 94 S CA 0.392 58.603 58.200 0.019 0.000 0.937 94 S CB 0.382 63.593 63.200 0.019 0.000 0.788 94 S HN 1.065 nan 8.310 nan 0.000 0.511 95 A N 1.250 124.097 122.820 0.044 0.000 2.488 95 A HA 0.693 4.996 4.320 -0.029 0.000 0.298 95 A C -0.695 176.935 177.584 0.077 0.000 1.044 95 A CA -0.691 51.394 52.037 0.080 0.000 0.693 95 A CB 1.635 20.762 19.000 0.212 0.000 1.272 95 A HN 0.886 nan 8.150 nan 0.000 0.402 96 V N -0.233 119.727 119.914 0.077 0.000 2.715 96 V HA 0.911 5.014 4.120 -0.029 0.000 0.310 96 V C -0.555 175.592 176.094 0.087 0.000 1.054 96 V CA -0.830 61.498 62.300 0.047 0.000 0.928 96 V CB 1.501 33.330 31.823 0.010 0.000 1.007 96 V HN 0.786 nan 8.190 nan 0.000 0.437 97 V N 4.487 124.429 119.914 0.047 0.000 2.409 97 V HA 0.808 4.911 4.120 -0.029 0.000 0.291 97 V C 0.014 176.093 176.094 -0.025 0.000 1.020 97 V CA -0.118 62.228 62.300 0.077 0.000 0.848 97 V CB 1.247 33.106 31.823 0.061 0.000 0.990 97 V HN 1.196 nan 8.190 nan 0.000 0.430 98 V N 1.701 121.586 119.914 -0.048 0.000 3.159 98 V HA 1.009 5.112 4.120 -0.029 0.000 0.308 98 V C 0.375 176.473 176.094 0.008 0.000 1.190 98 V CA -0.429 61.773 62.300 -0.163 0.000 1.037 98 V CB 1.544 33.009 31.823 -0.597 0.000 1.060 98 V HN 0.895 nan 8.190 nan 0.000 0.437 99 G N 1.028 109.859 108.800 0.052 0.000 2.651 99 G HA2 0.443 4.386 3.960 -0.029 0.000 0.260 99 G HA3 0.443 4.386 3.960 -0.029 0.000 0.260 99 G C -0.024 174.970 174.900 0.156 0.000 1.216 99 G CA -0.785 44.390 45.100 0.125 0.000 0.913 99 G HN 0.823 nan 8.290 nan 0.000 0.535 100 R N 0.145 120.726 120.500 0.135 0.000 2.738 100 R HA 0.102 4.425 4.340 -0.029 0.000 0.268 100 R C -0.037 176.345 176.300 0.137 0.000 1.062 100 R CA 0.044 56.220 56.100 0.126 0.000 1.158 100 R CB 0.072 30.427 30.300 0.093 0.000 1.046 100 R HN 0.700 nan 8.270 nan 0.000 0.493 101 D N 0.286 120.757 120.400 0.118 0.000 2.772 101 D HA -0.244 4.379 4.640 -0.029 0.000 0.233 101 D C -0.357 176.006 176.300 0.104 0.000 1.143 101 D CA 0.834 54.884 54.000 0.083 0.000 0.700 101 D CB -1.335 39.496 40.800 0.052 0.000 1.076 101 D HN 0.362 nan 8.370 nan 0.000 0.430 102 F N 1.401 121.370 119.950 0.032 0.000 2.443 102 F HA 0.363 4.895 4.527 0.008 0.000 0.353 102 F C 0.711 176.526 175.800 0.025 0.000 1.101 102 F CA 0.115 58.139 58.000 0.040 0.000 1.226 102 F CB 0.542 39.591 39.000 0.080 0.000 1.140 102 F HN -0.201 nan 8.300 nan 0.000 0.557 103 R N 5.899 125.823 120.500 -0.960 0.000 2.808 103 R HA 0.576 4.899 4.340 -0.029 0.000 0.272 103 R C -1.643 174.113 176.300 -0.907 0.000 0.995 103 R CA -0.762 54.872 56.100 -0.777 0.000 0.917 103 R CB 2.230 32.268 30.300 -0.438 0.000 1.217 103 R HN 0.752 nan 8.270 nan 0.000 0.471 104 F N -2.449 117.087 119.950 -0.690 0.000 2.719 104 F HA 0.664 5.173 4.527 -0.029 0.000 0.309 104 F C -0.080 175.454 175.800 -0.442 0.000 1.138 104 F CA -0.400 57.212 58.000 -0.645 0.000 0.943 104 F CB 1.105 39.585 39.000 -0.866 0.000 1.304 104 F HN 0.813 nan 8.300 nan 0.000 0.445 105 G N 1.492 110.223 108.800 -0.115 0.000 2.781 105 G HA2 -0.099 3.844 3.960 -0.029 0.000 0.683 105 G HA3 -0.099 3.844 3.960 -0.029 0.000 0.683 105 G C -1.012 173.796 174.900 -0.152 0.000 1.390 105 G CA -0.596 44.453 45.100 -0.086 0.000 0.850 105 G HN 1.075 nan 8.290 nan 0.000 0.557 106 K N 1.106 121.441 120.400 -0.109 0.000 2.491 106 K HA 0.140 4.443 4.320 -0.029 0.000 0.279 106 K C 1.018 177.541 176.600 -0.129 0.000 1.026 106 K CA 0.820 57.044 56.287 -0.105 0.000 1.070 106 K CB -0.101 32.354 32.500 -0.075 0.000 0.887 106 K HN 0.750 nan 8.250 nan 0.000 0.481 107 N N 2.244 120.876 118.700 -0.113 0.000 2.782 107 N HA -0.249 4.474 4.740 -0.029 0.000 0.251 107 N C -0.289 175.127 175.510 -0.157 0.000 1.101 107 N CA 1.014 53.997 53.050 -0.112 0.000 0.764 107 N CB -1.879 36.548 38.487 -0.100 0.000 1.122 107 N HN 0.842 nan 8.380 nan 0.000 0.561 108 A N -0.928 121.772 122.820 -0.200 0.000 2.596 108 A HA -0.273 4.030 4.320 -0.029 0.000 0.300 108 A C 1.497 178.885 177.584 -0.327 0.000 1.495 108 A CA 1.637 53.507 52.037 -0.279 0.000 0.769 108 A CB -1.955 16.915 19.000 -0.216 0.000 1.047 108 A HN 1.190 nan 8.150 nan 0.000 0.436 109 S N -1.263 114.222 115.700 -0.360 0.000 2.528 109 S HA 0.393 4.846 4.470 -0.029 0.000 0.219 109 S C 1.009 175.268 174.600 -0.568 0.000 0.985 109 S CA 0.514 58.498 58.200 -0.360 0.000 0.914 109 S CB 0.182 63.215 63.200 -0.278 0.000 0.776 109 S HN 1.931 nan 8.310 nan 0.000 0.526 110 G N 2.307 110.553 108.800 -0.923 0.000 2.356 110 G HA2 0.544 4.487 3.960 -0.029 0.000 0.312 110 G HA3 0.544 4.487 3.960 -0.029 0.000 0.312 110 G C -0.456 173.588 174.900 -1.428 0.000 1.096 110 G CA -0.810 43.337 45.100 -1.588 0.000 0.950 110 G HN 0.532 nan 8.290 nan 0.000 0.428 111 N N 0.837 119.204 118.700 -0.555 0.000 3.002 111 N HA 0.620 5.343 4.740 -0.029 0.000 0.331 111 N C 1.282 176.949 175.510 0.261 0.000 1.384 111 N CA -0.205 52.765 53.050 -0.134 0.000 0.780 111 N CB 1.010 39.457 38.487 -0.068 0.000 1.492 111 N HN 0.250 nan 8.380 nan 0.000 0.608 112 A N -0.513 122.485 122.820 0.297 0.000 1.969 112 A HA -0.097 4.205 4.320 -0.029 0.000 0.218 112 A C 2.126 179.840 177.584 0.217 0.000 1.169 112 A CA 1.826 54.047 52.037 0.307 0.000 0.635 112 A CB -1.278 17.858 19.000 0.227 0.000 0.810 112 A HN 0.648 nan 8.150 nan 0.000 0.445 113 S N -1.167 114.632 115.700 0.166 0.000 2.348 113 S HA -0.185 4.268 4.470 -0.029 0.000 0.221 113 S C 1.773 176.458 174.600 0.142 0.000 1.033 113 S CA 1.650 59.921 58.200 0.119 0.000 1.010 113 S CB -0.536 62.718 63.200 0.090 0.000 0.891 113 S HN 0.661 nan 8.310 nan 0.000 0.442 114 F N 1.823 121.809 119.950 0.060 0.000 2.202 114 F HA -0.027 4.480 4.527 -0.033 0.000 0.301 114 F C 1.800 177.692 175.800 0.153 0.000 1.082 114 F CA 1.360 59.407 58.000 0.078 0.000 1.313 114 F CB -0.232 38.787 39.000 0.032 0.000 1.024 114 F HN 0.207 nan 8.300 nan 0.000 0.495 115 L N -0.031 121.386 121.223 0.324 0.000 2.093 115 L HA -0.161 4.162 4.340 -0.029 0.000 0.208 115 L C 2.622 179.507 176.870 0.025 0.000 1.085 115 L CA 1.180 56.166 54.840 0.243 0.000 0.755 115 L CB -0.508 41.778 42.059 0.377 0.000 0.904 115 L HN 0.097 nan 8.230 nan 0.000 0.435 116 R N -0.004 120.507 120.500 0.018 0.000 2.090 116 R HA -0.123 4.200 4.340 -0.029 0.000 0.228 116 R C 2.115 178.370 176.300 -0.075 0.000 1.110 116 R CA 0.860 56.946 56.100 -0.024 0.000 0.973 116 R CB -0.136 30.159 30.300 -0.009 0.000 0.869 116 R HN 0.306 nan 8.270 nan 0.000 0.440 117 K N 0.469 120.791 120.400 -0.131 0.000 2.360 117 K HA -0.072 4.231 4.320 -0.029 0.000 0.201 117 K C 1.110 177.593 176.600 -0.195 0.000 1.046 117 K CA 0.799 56.989 56.287 -0.163 0.000 0.945 117 K CB 0.186 32.562 32.500 -0.208 0.000 0.750 117 K HN -0.040 nan 8.250 nan 0.000 0.464 118 K N -0.063 120.201 120.400 -0.228 0.000 2.437 118 K HA 0.076 4.379 4.320 -0.029 0.000 0.205 118 K C 0.346 176.902 176.600 -0.074 0.000 1.026 118 K CA 0.238 56.426 56.287 -0.166 0.000 1.153 118 K CB 0.898 33.286 32.500 -0.187 0.000 0.863 118 K HN 0.300 nan 8.250 nan 0.000 0.502 119 G N 1.370 110.132 108.800 -0.063 0.000 2.273 119 G HA2 -0.230 3.713 3.960 -0.029 0.000 0.280 119 G HA3 -0.230 3.713 3.960 -0.029 0.000 0.280 119 G C -0.091 174.797 174.900 -0.018 0.000 1.047 119 G CA 0.240 45.319 45.100 -0.034 0.000 0.869 119 G HN 0.120 nan 8.290 nan 0.000 0.502 120 V N 0.022 119.928 119.914 -0.015 0.000 2.409 120 V HA 0.383 4.486 4.120 -0.029 0.000 0.291 120 V C 0.422 176.502 176.094 -0.023 0.000 1.020 120 V CA -1.075 61.226 62.300 0.002 0.000 0.848 120 V CB 1.702 33.550 31.823 0.040 0.000 0.990 120 V HN 0.445 nan 8.190 nan 0.000 0.430 121 E N 2.990 123.156 120.200 -0.056 0.000 2.360 121 E HA 0.380 4.713 4.350 -0.029 0.000 0.269 121 E C -0.923 175.547 176.600 -0.216 0.000 1.022 121 E CA -0.269 56.033 56.400 -0.162 0.000 0.887 121 E CB 1.744 31.317 29.700 -0.212 0.000 0.990 121 E HN 0.436 nan 8.360 nan 0.000 0.426 122 V N 4.390 124.153 119.914 -0.251 0.000 2.378 122 V HA 0.124 4.227 4.120 -0.029 0.000 0.288 122 V C -1.095 174.839 176.094 -0.265 0.000 1.016 122 V CA -0.725 61.478 62.300 -0.162 0.000 0.840 122 V CB 0.390 32.209 31.823 -0.007 0.000 0.994 122 V HN 0.592 nan 8.190 nan 0.000 0.431 123 Y N 2.895 123.217 120.300 0.036 0.000 2.650 123 Y HA 0.315 4.865 4.550 0.001 0.000 0.343 123 Y C 0.997 176.922 175.900 0.042 0.000 1.078 123 Y CA -0.527 57.600 58.100 0.044 0.000 1.356 123 Y CB 0.271 38.752 38.460 0.035 0.000 1.204 123 Y HN 0.594 nan 8.280 nan 0.000 0.508 124 E N 4.088 124.374 120.200 0.143 0.000 2.104 124 E HA 0.119 4.452 4.350 -0.029 0.000 0.278 124 E C -0.346 176.334 176.600 0.134 0.000 1.127 124 E CA -0.308 56.166 56.400 0.124 0.000 0.897 124 E CB 0.570 30.332 29.700 0.102 0.000 1.043 124 E HN 0.402 nan 8.360 nan 0.000 0.410 125 I N 3.567 124.215 120.570 0.130 0.000 2.441 125 I HA 0.032 4.184 4.170 -0.029 0.000 0.287 125 I C 1.022 177.203 176.117 0.107 0.000 1.049 125 I CA -0.146 61.226 61.300 0.120 0.000 1.381 125 I CB 0.336 38.408 38.000 0.121 0.000 1.409 125 I HN 0.382 nan 8.210 nan 0.000 0.523 126 E N 4.138 124.394 120.200 0.093 0.000 2.366 126 E HA 0.102 4.435 4.350 -0.029 0.000 0.266 126 E C -0.565 176.080 176.600 0.076 0.000 1.051 126 E CA -0.536 55.911 56.400 0.078 0.000 0.884 126 E CB 0.945 30.684 29.700 0.065 0.000 1.006 126 E HN 0.360 nan 8.360 nan 0.000 0.417 127 D N 0.881 121.320 120.400 0.066 0.000 2.423 127 D HA 0.053 4.675 4.640 -0.029 0.000 0.238 127 D C -0.398 175.925 176.300 0.038 0.000 1.142 127 D CA 0.012 54.045 54.000 0.054 0.000 0.884 127 D CB 0.933 41.757 40.800 0.040 0.000 1.199 127 D HN -0.019 nan 8.370 nan 0.000 0.438 128 V N 2.628 122.556 119.914 0.023 0.000 2.465 128 V HA 0.230 4.333 4.120 -0.029 0.000 0.279 128 V C 0.389 176.483 176.094 0.001 0.000 1.045 128 V CA -0.676 61.630 62.300 0.011 0.000 0.938 128 V CB 1.426 33.252 31.823 0.004 0.000 0.986 128 V HN 0.356 nan 8.190 nan 0.000 0.467 129 V N 4.092 124.009 119.914 0.005 0.000 2.483 129 V HA 0.812 4.915 4.120 -0.029 0.000 0.295 129 V C -0.509 175.578 176.094 -0.012 0.000 1.035 129 V CA -0.460 61.849 62.300 0.014 0.000 0.896 129 V CB 1.760 33.595 31.823 0.019 0.000 0.986 129 V HN 0.494 nan 8.190 nan 0.000 0.447 130 V N 5.642 125.554 119.914 -0.002 0.000 2.487 130 V HA 0.470 4.573 4.120 -0.029 0.000 0.298 130 V C 0.015 176.085 176.094 -0.040 0.000 1.028 130 V CA -0.418 61.806 62.300 -0.125 0.000 0.860 130 V CB 1.219 32.773 31.823 -0.449 0.000 0.991 130 V HN 1.137 nan 8.190 nan 0.000 0.427 131 Q N 3.527 123.297 119.800 -0.050 0.000 2.443 131 Q HA -0.246 4.077 4.340 -0.029 0.000 0.337 131 Q C 1.234 177.260 176.000 0.044 0.000 1.401 131 Q CA 0.751 56.554 55.803 0.001 0.000 0.943 131 Q CB -1.474 27.276 28.738 0.019 0.000 1.177 131 Q HN 1.588 nan 8.270 nan 0.000 0.394 132 G N -0.380 108.438 108.800 0.030 0.000 2.205 132 G HA2 -0.376 3.567 3.960 -0.029 0.000 0.269 132 G HA3 -0.376 3.567 3.960 -0.029 0.000 0.269 132 G C 0.055 174.986 174.900 0.050 0.000 0.977 132 G CA 1.034 46.155 45.100 0.035 0.000 0.652 132 G HN 0.362 nan 8.290 nan 0.000 0.539 133 K N 0.142 120.596 120.400 0.090 0.000 2.270 133 K HA 0.432 4.735 4.320 -0.029 0.000 0.255 133 K C 0.230 176.893 176.600 0.104 0.000 0.936 133 K CA -0.949 55.397 56.287 0.099 0.000 0.809 133 K CB 1.433 34.009 32.500 0.127 0.000 1.131 133 K HN 0.223 nan 8.250 nan 0.000 0.427 134 R N 1.626 122.151 120.500 0.042 0.000 2.296 134 R HA 0.137 4.460 4.340 -0.029 0.000 0.323 134 R C 0.094 176.386 176.300 -0.013 0.000 1.067 134 R CA -0.535 55.575 56.100 0.018 0.000 0.946 134 R CB 0.181 30.483 30.300 0.004 0.000 0.991 134 R HN 0.248 nan 8.270 nan 0.000 0.448 135 V N 2.837 122.736 119.914 -0.025 0.000 2.901 135 V HA 0.047 4.150 4.120 -0.029 0.000 0.307 135 V C 0.701 176.590 176.094 -0.342 0.000 1.084 135 V CA 0.626 62.833 62.300 -0.155 0.000 1.184 135 V CB 0.781 32.436 31.823 -0.280 0.000 0.941 135 V HN 1.110 nan 8.190 nan 0.000 0.493 136 S N 1.716 117.168 115.700 -0.414 0.000 2.656 136 S HA 0.276 4.729 4.470 -0.029 0.000 0.265 136 S C 0.236 174.853 174.600 0.028 0.000 1.110 136 S CA -0.044 58.059 58.200 -0.160 0.000 0.821 136 S CB 1.232 64.409 63.200 -0.039 0.000 1.099 136 S HN 0.413 nan 8.310 nan 0.000 0.471 137 S N 0.925 116.744 115.700 0.198 0.000 2.395 137 S HA 0.012 4.465 4.470 -0.029 0.000 0.225 137 S C 1.926 176.562 174.600 0.061 0.000 1.027 137 S CA 1.336 59.651 58.200 0.191 0.000 0.965 137 S CB -0.605 62.732 63.200 0.228 0.000 0.812 137 S HN 0.651 nan 8.310 nan 0.000 0.482 138 S N 2.125 117.845 115.700 0.033 0.000 2.365 138 S HA -0.118 4.335 4.470 -0.029 0.000 0.221 138 S C 1.842 176.388 174.600 -0.091 0.000 1.037 138 S CA 1.394 59.578 58.200 -0.028 0.000 1.060 138 S CB -0.708 62.484 63.200 -0.013 0.000 0.974 138 S HN 0.465 nan 8.310 nan 0.000 0.427 139 L N 1.415 122.563 121.223 -0.126 0.000 1.997 139 L HA -0.175 4.148 4.340 -0.029 0.000 0.216 139 L C 2.077 178.801 176.870 -0.243 0.000 1.074 139 L CA 1.723 56.429 54.840 -0.222 0.000 0.763 139 L CB -0.366 41.493 42.059 -0.334 0.000 0.890 139 L HN 0.336 nan 8.230 nan 0.000 0.434 140 I N -0.787 119.669 120.570 -0.189 0.000 2.315 140 I HA -0.279 3.874 4.170 -0.029 0.000 0.248 140 I C 2.663 178.711 176.117 -0.114 0.000 1.117 140 I CA 1.037 62.266 61.300 -0.119 0.000 1.404 140 I CB -0.339 37.675 38.000 0.023 0.000 1.071 140 I HN 0.254 nan 8.210 nan 0.000 0.419 141 R N 0.937 121.374 120.500 -0.105 0.000 2.092 141 R HA -0.094 4.229 4.340 -0.029 0.000 0.231 141 R C 2.065 178.250 176.300 -0.192 0.000 1.119 141 R CA 1.338 57.347 56.100 -0.152 0.000 0.970 141 R CB -0.233 29.971 30.300 -0.160 0.000 0.864 141 R HN 0.418 nan 8.270 nan 0.000 0.440 142 N N -0.262 118.335 118.700 -0.171 0.000 2.244 142 N HA -0.108 4.615 4.740 -0.029 0.000 0.183 142 N C 1.482 176.894 175.510 -0.164 0.000 1.016 142 N CA 0.776 53.730 53.050 -0.161 0.000 0.866 142 N CB 0.074 38.476 38.487 -0.141 0.000 0.980 142 N HN 0.161 nan 8.380 nan 0.000 0.430 143 L N 0.477 121.597 121.223 -0.173 0.000 2.056 143 L HA -0.117 4.206 4.340 -0.029 0.000 0.207 143 L C 2.261 179.022 176.870 -0.181 0.000 1.078 143 L CA 0.697 55.447 54.840 -0.150 0.000 0.749 143 L CB -0.473 41.513 42.059 -0.121 0.000 0.901 143 L HN 0.012 nan 8.230 nan 0.000 0.433 144 V N -0.311 119.439 119.914 -0.274 0.000 2.332 144 V HA -0.320 3.782 4.120 -0.029 0.000 0.248 144 V C 2.472 178.401 176.094 -0.275 0.000 1.055 144 V CA 1.791 63.835 62.300 -0.427 0.000 1.038 144 V CB -0.643 30.732 31.823 -0.746 0.000 0.651 144 V HN 0.510 nan 8.190 nan 0.000 0.450 145 Q N -0.316 119.353 119.800 -0.219 0.000 2.119 145 Q HA -0.170 4.153 4.340 -0.029 0.000 0.201 145 Q C 1.886 177.808 176.000 -0.130 0.000 0.972 145 Q CA 1.301 57.012 55.803 -0.153 0.000 0.847 145 Q CB -0.105 28.547 28.738 -0.143 0.000 0.903 145 Q HN 0.701 nan 8.270 nan 0.000 0.433 146 E N -0.475 119.639 120.200 -0.144 0.000 2.445 146 E HA 0.054 4.387 4.350 -0.029 0.000 0.189 146 E C 0.745 177.216 176.600 -0.215 0.000 1.069 146 E CA 0.203 56.509 56.400 -0.156 0.000 0.871 146 E CB 0.232 29.854 29.700 -0.130 0.000 0.991 146 E HN 0.491 nan 8.360 nan 0.000 0.481 147 G N 2.528 111.227 108.800 -0.169 0.000 2.200 147 G HA2 -0.393 3.550 3.960 -0.029 0.000 0.268 147 G HA3 -0.393 3.550 3.960 -0.029 0.000 0.268 147 G C 0.499 175.355 174.900 -0.073 0.000 0.986 147 G CA 0.343 45.369 45.100 -0.123 0.000 0.677 147 G HN 0.292 nan 8.290 nan 0.000 0.532 148 R N 0.551 121.004 120.500 -0.079 0.000 4.576 148 R HA 0.302 4.625 4.340 -0.029 0.000 0.185 148 R C 2.120 178.464 176.300 0.075 0.000 1.837 148 R CA 0.274 56.371 56.100 -0.004 0.000 1.520 148 R CB -0.083 30.201 30.300 -0.026 0.000 1.403 148 R HN 0.564 nan 8.270 nan 0.000 0.831 149 V N -2.399 117.612 119.914 0.161 0.000 2.667 149 V HA -0.150 3.952 4.120 -0.029 0.000 0.252 149 V C 1.630 177.884 176.094 0.267 0.000 1.065 149 V CA 1.203 63.633 62.300 0.216 0.000 1.083 149 V CB -0.189 31.806 31.823 0.288 0.000 0.692 149 V HN 0.427 nan 8.190 nan 0.000 0.468 150 E N 0.618 120.967 120.200 0.248 0.000 2.150 150 E HA -0.185 4.148 4.350 -0.029 0.000 0.193 150 E C 2.117 178.838 176.600 0.202 0.000 0.985 150 E CA 1.475 58.027 56.400 0.253 0.000 0.814 150 E CB -0.095 29.725 29.700 0.200 0.000 0.752 150 E HN 0.754 nan 8.360 nan 0.000 0.466 151 E N 0.132 120.435 120.200 0.172 0.000 2.482 151 E HA -0.045 4.288 4.350 -0.029 0.000 0.196 151 E C 1.745 178.481 176.600 0.226 0.000 1.047 151 E CA 0.030 56.533 56.400 0.170 0.000 0.869 151 E CB 0.190 29.985 29.700 0.159 0.000 0.836 151 E HN 0.293 nan 8.360 nan 0.000 0.520 152 I N 1.084 121.779 120.570 0.208 0.000 2.163 152 I HA -0.157 3.996 4.170 -0.029 0.000 0.240 152 I C -0.834 175.385 176.117 0.169 0.000 1.081 152 I CA 0.826 62.263 61.300 0.229 0.000 1.353 152 I CB -1.136 36.997 38.000 0.221 0.000 1.054 152 I HN 0.024 nan 8.210 nan 0.000 0.407 153 P HA -0.286 nan 4.420 nan 0.000 0.220 153 P C 1.388 178.642 177.300 -0.075 0.000 1.155 153 P CA 2.190 65.238 63.100 -0.086 0.000 0.880 153 P CB -0.090 31.458 31.700 -0.252 0.000 0.790 154 A N -2.772 119.974 122.820 -0.123 0.000 2.131 154 A HA -0.202 4.101 4.320 -0.029 0.000 0.220 154 A C 1.484 178.796 177.584 -0.453 0.000 1.158 154 A CA 1.576 53.426 52.037 -0.311 0.000 0.665 154 A CB -1.406 17.323 19.000 -0.452 0.000 0.795 154 A HN 0.261 nan 8.150 nan 0.000 0.460 155 Y N -3.100 117.182 120.300 -0.030 0.000 2.581 155 Y HA 0.291 4.822 4.550 -0.032 0.000 0.271 155 Y C 1.727 177.619 175.900 -0.013 0.000 1.100 155 Y CA 0.276 58.344 58.100 -0.054 0.000 1.281 155 Y CB 0.155 38.578 38.460 -0.063 0.000 1.237 155 Y HN 0.235 nan 8.280 nan 0.000 0.514 156 L N -0.765 120.570 121.223 0.188 0.000 2.513 156 L HA 0.396 4.719 4.340 -0.029 0.000 0.222 156 L C 1.688 178.630 176.870 0.121 0.000 1.096 156 L CA 1.427 56.378 54.840 0.185 0.000 0.857 156 L CB -0.092 42.084 42.059 0.194 0.000 1.026 156 L HN 0.330 nan 8.230 nan 0.000 0.469 157 G N 0.048 108.878 108.800 0.051 0.000 2.199 157 G HA2 -0.306 3.637 3.960 -0.029 0.000 0.254 157 G HA3 -0.306 3.637 3.960 -0.029 0.000 0.254 157 G C 0.498 175.386 174.900 -0.020 0.000 0.982 157 G CA 0.508 45.619 45.100 0.019 0.000 0.632 157 G HN 0.623 nan 8.290 nan 0.000 0.529 158 R N -2.399 118.082 120.500 -0.033 0.000 2.907 158 R HA 0.605 4.928 4.340 -0.029 0.000 0.266 158 R C -1.010 175.231 176.300 -0.099 0.000 1.031 158 R CA -1.200 54.847 56.100 -0.088 0.000 0.904 158 R CB 0.427 30.734 30.300 0.012 0.000 1.358 158 R HN 0.136 nan 8.270 nan 0.000 0.438 159 Y N 0.549 120.903 120.300 0.090 0.000 2.309 159 Y HA 0.297 4.832 4.550 -0.026 0.000 0.327 159 Y C 0.464 176.430 175.900 0.111 0.000 1.172 159 Y CA -0.484 57.686 58.100 0.117 0.000 1.280 159 Y CB 0.498 39.016 38.460 0.097 0.000 1.234 159 Y HN 0.421 nan 8.280 nan 0.000 0.512 160 F N 2.768 122.839 119.950 0.202 0.000 2.602 160 F HA 0.157 4.666 4.527 -0.030 0.000 0.367 160 F C -0.042 175.800 175.800 0.070 0.000 1.126 160 F CA -0.169 57.892 58.000 0.102 0.000 1.321 160 F CB 0.341 39.378 39.000 0.061 0.000 1.094 160 F HN 0.538 nan 8.300 nan 0.000 0.594 161 E N 4.591 124.207 120.200 -0.973 0.000 2.256 161 E HA 0.484 4.817 4.350 -0.029 0.000 0.267 161 E C -1.265 174.838 176.600 -0.829 0.000 0.892 161 E CA -0.877 55.141 56.400 -0.636 0.000 0.775 161 E CB 1.737 31.243 29.700 -0.324 0.000 1.207 161 E HN 0.388 nan 8.360 nan 0.000 0.420 162 I N 2.515 122.837 120.570 -0.414 0.000 2.406 162 I HA 0.307 4.460 4.170 -0.029 0.000 0.290 162 I C -0.443 175.534 176.117 -0.234 0.000 0.999 162 I CA -0.477 60.623 61.300 -0.333 0.000 1.124 162 I CB 1.564 39.394 38.000 -0.284 0.000 1.289 162 I HN 0.549 nan 8.210 nan 0.000 0.441 163 E N 4.852 124.931 120.200 -0.202 0.000 2.272 163 E HA 0.759 5.092 4.350 -0.029 0.000 0.269 163 E C -1.069 175.472 176.600 -0.098 0.000 0.877 163 E CA -0.464 55.861 56.400 -0.126 0.000 0.755 163 E CB 2.940 32.576 29.700 -0.106 0.000 1.192 163 E HN 0.833 nan 8.360 nan 0.000 0.422 164 G N 2.230 110.990 108.800 -0.066 0.000 2.427 164 G HA2 0.424 4.367 3.960 -0.029 0.000 0.306 164 G HA3 0.424 4.367 3.960 -0.029 0.000 0.306 164 G C -1.572 173.309 174.900 -0.032 0.000 1.280 164 G CA -0.610 44.464 45.100 -0.043 0.000 0.837 164 G HN 0.358 nan 8.290 nan 0.000 0.482 165 I N -0.279 120.274 120.570 -0.029 0.000 2.750 165 I HA 0.834 4.987 4.170 -0.029 0.000 0.308 165 I C 0.775 176.863 176.117 -0.047 0.000 1.016 165 I CA -0.759 60.514 61.300 -0.043 0.000 1.098 165 I CB 1.342 39.303 38.000 -0.064 0.000 1.279 165 I HN 0.898 nan 8.210 nan 0.000 0.454 179 P HA 0.439 nan 4.420 nan 0.000 0.284 179 P C -1.110 176.384 177.300 0.324 0.000 1.292 179 P CA -0.056 63.208 63.100 0.274 0.000 0.800 179 P CB 1.273 33.073 31.700 0.166 0.000 1.188 180 T N -3.240 111.458 114.554 0.240 0.000 2.921 180 T HA 0.731 5.064 4.350 -0.029 0.000 0.297 180 T C -0.855 173.949 174.700 0.172 0.000 1.013 180 T CA -0.889 61.348 62.100 0.228 0.000 0.990 180 T CB 1.296 70.293 68.868 0.215 0.000 1.023 180 T HN 0.440 nan 8.240 nan 0.000 0.447 181 A N 3.376 126.291 122.820 0.159 0.000 2.269 181 A HA 0.622 4.925 4.320 -0.029 0.000 0.302 181 A C -0.021 177.639 177.584 0.126 0.000 1.266 181 A CA -0.824 51.295 52.037 0.136 0.000 0.894 181 A CB -0.349 18.728 19.000 0.127 0.000 1.147 181 A HN 0.839 nan 8.150 nan 0.000 0.537 182 N N 2.197 120.967 118.700 0.116 0.000 2.430 182 N HA 0.308 5.031 4.740 -0.029 0.000 0.265 182 N C -0.412 175.156 175.510 0.096 0.000 1.100 182 N CA -0.139 52.979 53.050 0.113 0.000 0.961 182 N CB 0.734 39.281 38.487 0.100 0.000 1.075 182 N HN 0.475 nan 8.380 nan 0.000 0.478 183 I N 1.335 121.979 120.570 0.123 0.000 2.337 183 I HA 0.097 4.250 4.170 -0.029 0.000 0.291 183 I C 0.339 176.507 176.117 0.086 0.000 1.046 183 I CA -0.440 60.911 61.300 0.085 0.000 1.324 183 I CB 0.469 38.511 38.000 0.070 0.000 1.409 183 I HN 0.446 nan 8.210 nan 0.000 0.494 184 D N 6.423 126.846 120.400 0.039 0.000 2.396 184 D HA 0.218 4.841 4.640 -0.029 0.000 0.225 184 D C 1.064 177.371 176.300 0.012 0.000 1.121 184 D CA -0.375 53.648 54.000 0.038 0.000 0.853 184 D CB 0.756 41.566 40.800 0.017 0.000 1.043 184 D HN 0.347 nan 8.370 nan 0.000 0.500 185 R N 2.261 122.767 120.500 0.010 0.000 2.316 185 R HA 0.277 4.600 4.340 -0.029 0.000 0.202 185 R C 1.264 177.568 176.300 0.006 0.000 1.029 185 R CA 0.454 56.539 56.100 -0.024 0.000 1.018 185 R CB 0.028 30.288 30.300 -0.067 0.000 0.888 185 R HN 0.636 nan 8.270 nan 0.000 0.471 186 G N 0.436 109.252 108.800 0.026 0.000 2.466 186 G HA2 -0.206 3.737 3.960 -0.029 0.000 0.316 186 G HA3 -0.206 3.737 3.960 -0.029 0.000 0.316 186 G C -0.435 174.499 174.900 0.056 0.000 1.270 186 G CA -0.421 44.702 45.100 0.038 0.000 0.982 186 G HN 0.204 nan 8.290 nan 0.000 0.506 187 N N 0.358 119.100 118.700 0.069 0.000 2.236 187 N HA 0.117 4.840 4.740 -0.029 0.000 0.196 187 N C 0.632 176.207 175.510 0.108 0.000 1.114 187 N CA 0.478 53.576 53.050 0.080 0.000 0.859 187 N CB 1.000 39.535 38.487 0.079 0.000 0.982 187 N HN 0.656 nan 8.380 nan 0.000 0.493 188 E N 1.050 121.327 120.200 0.128 0.000 2.392 188 E HA 0.088 4.421 4.350 -0.029 0.000 0.256 188 E C -0.401 176.301 176.600 0.170 0.000 1.145 188 E CA -0.200 56.315 56.400 0.192 0.000 0.929 188 E CB 0.604 30.425 29.700 0.201 0.000 0.998 188 E HN -0.292 nan 8.360 nan 0.000 0.442 189 K N 2.500 123.038 120.400 0.230 0.000 2.150 189 K HA 0.267 4.570 4.320 -0.029 0.000 0.261 189 K C -1.006 175.700 176.600 0.178 0.000 1.127 189 K CA 0.094 56.444 56.287 0.106 0.000 0.989 189 K CB -0.306 32.090 32.500 -0.172 0.000 1.475 189 K HN 0.369 nan 8.250 nan 0.000 0.391 190 L N 1.611 122.907 121.223 0.121 0.000 2.357 190 L HA 0.416 4.739 4.340 -0.029 0.000 0.273 190 L C 0.582 177.483 176.870 0.052 0.000 1.080 190 L CA -1.324 53.584 54.840 0.113 0.000 0.803 190 L CB 1.325 43.440 42.059 0.093 0.000 1.174 190 L HN 0.116 nan 8.230 nan 0.000 0.443 191 V N 1.702 121.633 119.914 0.029 0.000 3.139 191 V HA 0.013 4.116 4.120 -0.029 0.000 0.307 191 V C -0.170 175.919 176.094 -0.009 0.000 1.095 191 V CA 0.378 62.643 62.300 -0.058 0.000 1.160 191 V CB 1.091 32.845 31.823 -0.115 0.000 1.003 191 V HN 0.728 nan 8.190 nan 0.000 0.489 192 D N 3.962 124.334 120.400 -0.047 0.000 2.350 192 D HA 0.401 5.023 4.640 -0.029 0.000 0.245 192 D C -0.297 175.984 176.300 -0.032 0.000 1.036 192 D CA -0.270 53.753 54.000 0.038 0.000 0.848 192 D CB 2.110 42.923 40.800 0.022 0.000 1.307 192 D HN 0.438 nan 8.370 nan 0.000 0.469 193 L N 1.190 122.441 121.223 0.047 0.000 2.464 193 L HA 0.144 4.467 4.340 -0.029 0.000 0.264 193 L C 1.154 178.068 176.870 0.073 0.000 1.199 193 L CA -0.172 54.663 54.840 -0.008 0.000 0.818 193 L CB 0.541 42.578 42.059 -0.036 0.000 1.102 193 L HN 0.168 nan 8.230 nan 0.000 0.473 194 K N 2.374 122.833 120.400 0.099 0.000 2.489 194 K HA 0.015 4.318 4.320 -0.029 0.000 0.278 194 K C -0.217 176.519 176.600 0.227 0.000 1.000 194 K CA -0.135 56.200 56.287 0.080 0.000 1.012 194 K CB 0.443 32.905 32.500 -0.064 0.000 0.903 194 K HN 0.467 nan 8.250 nan 0.000 0.485 195 R N 1.581 122.171 120.500 0.151 0.000 2.623 195 R HA 0.205 4.528 4.340 -0.029 0.000 0.271 195 R C 0.494 176.951 176.300 0.261 0.000 1.043 195 R CA 0.623 56.825 56.100 0.169 0.000 1.083 195 R CB 0.549 30.937 30.300 0.147 0.000 0.974 195 R HN 0.928 nan 8.270 nan 0.000 0.436 196 G N 0.231 109.172 108.800 0.236 0.000 2.352 196 G HA2 0.130 4.073 3.960 -0.029 0.000 0.283 196 G HA3 0.130 4.073 3.960 -0.029 0.000 0.283 196 G C -1.708 173.200 174.900 0.013 0.000 1.308 196 G CA -0.966 44.207 45.100 0.122 0.000 0.892 196 G HN 0.410 nan 8.290 nan 0.000 0.504 197 V N 0.484 120.216 119.914 -0.303 0.000 2.513 197 V HA 0.769 4.871 4.120 -0.029 0.000 0.299 197 V C -0.901 174.940 176.094 -0.421 0.000 1.035 197 V CA -0.471 61.706 62.300 -0.205 0.000 0.889 197 V CB 1.173 32.892 31.823 -0.174 0.000 0.988 197 V HN 0.656 nan 8.190 nan 0.000 0.440 198 Y N 3.119 123.432 120.300 0.021 0.000 2.545 198 Y HA 0.646 5.179 4.550 -0.028 0.000 0.348 198 Y C -0.324 175.616 175.900 0.067 0.000 1.002 198 Y CA -1.005 57.132 58.100 0.060 0.000 1.039 198 Y CB 2.032 40.583 38.460 0.151 0.000 1.271 198 Y HN 0.532 nan 8.280 nan 0.000 0.467 199 L N 4.277 125.644 121.223 0.239 0.000 2.265 199 L HA 0.760 5.083 4.340 -0.029 0.000 0.288 199 L C -0.778 176.205 176.870 0.189 0.000 1.058 199 L CA -0.472 54.475 54.840 0.178 0.000 0.809 199 L CB 0.468 42.599 42.059 0.119 0.000 1.179 199 L HN 0.453 nan 8.230 nan 0.000 0.429 200 V N 2.391 122.406 119.914 0.168 0.000 3.040 200 V HA 0.739 4.842 4.120 -0.029 0.000 0.312 200 V C -0.507 175.566 176.094 -0.033 0.000 1.115 200 V CA -1.092 61.239 62.300 0.052 0.000 0.998 200 V CB 1.764 33.601 31.823 0.024 0.000 1.042 200 V HN 0.797 nan 8.190 nan 0.000 0.433 201 R N 1.472 121.824 120.500 -0.246 0.000 2.312 201 R HA 0.739 5.062 4.340 -0.029 0.000 0.311 201 R C -1.152 174.841 176.300 -0.513 0.000 1.004 201 R CA -0.512 55.285 56.100 -0.505 0.000 0.902 201 R CB 1.410 31.372 30.300 -0.563 0.000 1.073 201 R HN 0.774 nan 8.270 nan 0.000 0.457 202 V N 5.944 125.584 119.914 -0.456 0.000 2.347 202 V HA 0.285 4.388 4.120 -0.029 0.000 0.280 202 V C -0.375 175.490 176.094 -0.381 0.000 1.021 202 V CA -0.822 61.242 62.300 -0.393 0.000 0.847 202 V CB 1.191 32.872 31.823 -0.236 0.000 0.990 202 V HN 0.715 nan 8.190 nan 0.000 0.444 203 H N 5.501 124.474 119.070 -0.161 0.000 2.761 203 H HA 0.424 4.963 4.556 -0.029 0.000 0.284 203 H C -0.156 175.080 175.328 -0.154 0.000 1.105 203 H CA -0.558 55.398 56.048 -0.154 0.000 1.352 203 H CB 0.935 30.625 29.762 -0.121 0.000 1.423 203 H HN 0.342 nan 8.280 nan 0.000 0.464 204 L N 4.287 125.453 121.223 -0.095 0.000 2.488 204 L HA 0.380 4.703 4.340 -0.029 0.000 0.249 204 L C -1.803 175.017 176.870 -0.083 0.000 1.151 204 L CA -1.848 52.903 54.840 -0.149 0.000 0.806 204 L CB -0.016 41.850 42.059 -0.323 0.000 1.261 204 L HN 0.301 nan 8.230 nan 0.000 0.484 205 P HA 0.234 nan 4.420 nan 0.000 0.277 205 P C -0.978 176.296 177.300 -0.043 0.000 1.240 205 P CA 0.084 63.161 63.100 -0.039 0.000 0.798 205 P CB 0.421 32.112 31.700 -0.014 0.000 0.979 206 D N 1.249 121.628 120.400 -0.034 0.000 2.956 206 D HA -0.112 4.511 4.640 -0.029 0.000 0.223 206 D C 1.095 177.369 176.300 -0.044 0.000 1.102 206 D CA 1.600 55.581 54.000 -0.031 0.000 0.797 206 D CB -1.890 38.898 40.800 -0.020 0.000 1.094 206 D HN 0.720 nan 8.370 nan 0.000 0.438 207 G N -0.903 107.865 108.800 -0.053 0.000 2.238 207 G HA2 -0.443 3.500 3.960 -0.029 0.000 0.270 207 G HA3 -0.443 3.500 3.960 -0.029 0.000 0.270 207 G C 0.564 175.426 174.900 -0.064 0.000 0.977 207 G CA 1.002 46.064 45.100 -0.064 0.000 0.639 207 G HN 0.416 nan 8.290 nan 0.000 0.544 208 K N 0.603 120.959 120.400 -0.073 0.000 2.527 208 K HA 0.222 4.525 4.320 -0.029 0.000 0.278 208 K C 0.401 176.942 176.600 -0.098 0.000 0.981 208 K CA 0.703 56.931 56.287 -0.099 0.000 1.009 208 K CB 0.497 32.905 32.500 -0.155 0.000 0.895 208 K HN 0.406 nan 8.250 nan 0.000 0.493 209 K N 2.936 123.274 120.400 -0.102 0.000 2.578 209 K HA 0.266 4.569 4.320 -0.029 0.000 0.250 209 K C -0.770 175.735 176.600 -0.159 0.000 0.955 209 K CA -0.664 55.561 56.287 -0.103 0.000 0.825 209 K CB 1.357 33.824 32.500 -0.055 0.000 1.151 209 K HN 0.257 nan 8.250 nan 0.000 0.432 210 K N 2.159 122.428 120.400 -0.219 0.000 2.482 210 K HA 0.442 4.745 4.320 -0.029 0.000 0.257 210 K C -0.677 175.796 176.600 -0.212 0.000 0.969 210 K CA -0.763 55.424 56.287 -0.166 0.000 0.842 210 K CB 1.279 33.686 32.500 -0.156 0.000 1.359 210 K HN 0.286 nan 8.250 nan 0.000 0.441 211 F N -0.002 119.897 119.950 -0.085 0.000 2.378 211 F HA 0.550 5.060 4.527 -0.028 0.000 0.319 211 F C 1.216 176.970 175.800 -0.077 0.000 1.155 211 F CA 0.675 58.630 58.000 -0.075 0.000 1.157 211 F CB 1.471 40.445 39.000 -0.044 0.000 1.252 211 F HN 0.583 nan 8.300 nan 0.000 0.550 212 G N 0.025 108.939 108.800 0.190 0.000 2.704 212 G HA2 0.557 4.500 3.960 -0.029 0.000 0.293 212 G HA3 0.557 4.500 3.960 -0.029 0.000 0.293 212 G C -2.347 172.653 174.900 0.166 0.000 1.421 212 G CA -0.705 44.459 45.100 0.107 0.000 0.870 212 G HN 0.467 nan 8.290 nan 0.000 0.492 213 V N 1.693 121.727 119.914 0.200 0.000 2.384 213 V HA 0.643 4.746 4.120 -0.029 0.000 0.287 213 V C 0.138 176.368 176.094 0.226 0.000 1.020 213 V CA -0.541 61.889 62.300 0.217 0.000 0.850 213 V CB 1.355 33.325 31.823 0.245 0.000 0.987 213 V HN 0.821 nan 8.190 nan 0.000 0.436 214 M N 5.550 125.287 119.600 0.228 0.000 2.311 214 M HA 0.508 4.971 4.480 -0.029 0.000 0.325 214 M C -0.850 175.613 176.300 0.271 0.000 1.061 214 M CA -0.305 55.141 55.300 0.245 0.000 0.957 214 M CB 1.438 34.183 32.600 0.241 0.000 1.646 214 M HN 0.774 nan 8.290 nan 0.000 0.434 215 N N 3.862 122.689 118.700 0.213 0.000 2.362 215 N HA 0.554 5.277 4.740 -0.029 0.000 0.298 215 N C -2.091 173.494 175.510 0.124 0.000 1.048 215 N CA -0.406 52.745 53.050 0.168 0.000 0.858 215 N CB 1.931 40.478 38.487 0.102 0.000 1.218 215 N HN 0.550 nan 8.380 nan 0.000 0.488 216 V N 1.790 121.776 119.914 0.119 0.000 2.407 216 V HA 0.756 4.859 4.120 -0.029 0.000 0.291 216 V C 0.478 176.544 176.094 -0.047 0.000 1.018 216 V CA -0.572 61.685 62.300 -0.072 0.000 0.842 216 V CB 1.032 32.876 31.823 0.034 0.000 0.996 216 V HN 0.857 nan 8.190 nan 0.000 0.426 217 G N 2.359 111.083 108.800 -0.126 0.000 2.660 217 G HA2 0.623 4.566 3.960 -0.029 0.000 0.290 217 G HA3 0.623 4.566 3.960 -0.029 0.000 0.290 217 G C -1.238 173.636 174.900 -0.043 0.000 1.432 217 G CA -0.804 44.289 45.100 -0.012 0.000 0.807 217 G HN 0.287 nan 8.290 nan 0.000 0.485 218 F N 1.620 121.543 119.950 -0.045 0.000 2.623 218 F HA 0.310 4.821 4.527 -0.028 0.000 0.383 218 F C 1.662 177.445 175.800 -0.028 0.000 1.077 218 F CA 1.045 59.025 58.000 -0.034 0.000 1.268 218 F CB 0.297 39.286 39.000 -0.018 0.000 1.053 218 F HN 0.689 nan 8.300 nan 0.000 0.571 227 N N 0.305 119.013 118.700 0.013 0.000 2.399 227 N HA 0.348 5.071 4.740 -0.029 0.000 0.250 227 N C -1.306 174.092 175.510 -0.185 0.000 1.272 227 N CA 0.054 53.075 53.050 -0.049 0.000 0.928 227 N CB 1.395 39.891 38.487 0.016 0.000 1.158 227 N HN 0.213 nan 8.380 nan 0.000 0.463 228 V N 1.247 121.068 119.914 -0.154 0.000 2.709 228 V HA 0.386 4.489 4.120 -0.029 0.000 0.308 228 V C -0.331 175.646 176.094 -0.196 0.000 1.062 228 V CA -0.898 61.247 62.300 -0.257 0.000 0.901 228 V CB 1.728 33.384 31.823 -0.277 0.000 1.003 228 V HN 0.669 nan 8.190 nan 0.000 0.425 229 K N 2.731 122.959 120.400 -0.286 0.000 2.207 229 K HA 0.629 4.932 4.320 -0.029 0.000 0.255 229 K C -1.953 174.395 176.600 -0.420 0.000 0.941 229 K CA -0.619 55.553 56.287 -0.192 0.000 0.825 229 K CB 1.529 33.997 32.500 -0.053 0.000 1.119 229 K HN 0.623 nan 8.250 nan 0.000 0.430 230 Y N 2.020 122.349 120.300 0.049 0.000 2.376 230 Y HA 0.283 4.817 4.550 -0.027 0.000 0.326 230 Y C -0.599 175.344 175.900 0.072 0.000 0.970 230 Y CA -0.602 57.535 58.100 0.061 0.000 1.248 230 Y CB 1.719 40.206 38.460 0.044 0.000 1.117 230 Y HN 0.515 nan 8.280 nan 0.000 0.476 231 E N 2.127 122.432 120.200 0.175 0.000 2.222 231 E HA 0.627 4.960 4.350 -0.029 0.000 0.267 231 E C -1.498 175.214 176.600 0.187 0.000 0.884 231 E CA -1.008 55.491 56.400 0.165 0.000 0.764 231 E CB 3.136 32.917 29.700 0.134 0.000 1.169 231 E HN 0.324 nan 8.360 nan 0.000 0.413 232 V N 4.020 124.044 119.914 0.183 0.000 2.656 232 V HA 0.362 4.465 4.120 -0.029 0.000 0.307 232 V C -1.787 174.439 176.094 0.220 0.000 1.051 232 V CA -0.644 61.769 62.300 0.188 0.000 0.893 232 V CB 1.392 33.292 31.823 0.128 0.000 0.999 232 V HN 0.706 nan 8.190 nan 0.000 0.426 233 Y N 7.307 127.681 120.300 0.123 0.000 2.434 233 Y HA 0.616 5.149 4.550 -0.028 0.000 0.341 233 Y C -0.077 175.873 175.900 0.084 0.000 0.965 233 Y CA -0.983 57.177 58.100 0.100 0.000 1.205 233 Y CB 0.726 39.248 38.460 0.104 0.000 1.121 233 Y HN 0.596 nan 8.280 nan 0.000 0.507 234 I N 6.964 127.314 120.570 -0.366 0.000 2.441 234 I HA 0.131 4.284 4.170 -0.029 0.000 0.287 234 I C -0.742 175.061 176.117 -0.523 0.000 1.049 234 I CA -0.617 60.521 61.300 -0.270 0.000 1.381 234 I CB 0.649 38.643 38.000 -0.010 0.000 1.409 234 I HN 0.409 nan 8.210 nan 0.000 0.523 235 L N 5.716 126.774 121.223 -0.275 0.000 2.312 235 L HA 0.315 4.638 4.340 -0.029 0.000 0.281 235 L C -0.009 176.838 176.870 -0.039 0.000 1.070 235 L CA 0.069 54.794 54.840 -0.192 0.000 0.805 235 L CB 0.190 42.237 42.059 -0.019 0.000 1.174 235 L HN 0.529 nan 8.230 nan 0.000 0.434 236 D N 2.113 122.501 120.400 -0.020 0.000 2.739 236 D HA -0.269 4.353 4.640 -0.029 0.000 0.240 236 D C -0.858 175.531 176.300 0.148 0.000 1.114 236 D CA 1.042 55.070 54.000 0.048 0.000 0.695 236 D CB -1.160 39.675 40.800 0.059 0.000 1.078 236 D HN 0.354 nan 8.370 nan 0.000 0.434 237 F N -0.428 119.458 119.950 -0.108 0.000 2.775 237 F HA 0.291 4.801 4.527 -0.028 0.000 0.339 237 F C 0.014 175.762 175.800 -0.086 0.000 1.159 237 F CA -0.653 57.295 58.000 -0.086 0.000 1.145 237 F CB 0.890 39.836 39.000 -0.091 0.000 1.408 237 F HN -0.118 nan 8.300 nan 0.000 0.597 238 E N 4.231 124.021 120.200 -0.684 0.000 3.268 238 E HA 0.638 4.971 4.350 -0.029 0.000 0.447 238 E C 0.741 176.689 176.600 -1.087 0.000 0.300 238 E CA 0.250 56.279 56.400 -0.618 0.000 2.603 238 E CB 0.483 29.995 29.700 -0.313 0.000 2.252 238 E HN 1.263 nan 8.360 nan 0.000 0.437 239 G N 0.396 108.825 108.800 -0.620 0.000 2.907 239 G HA2 -0.210 3.733 3.960 -0.029 0.000 0.242 239 G HA3 -0.210 3.733 3.960 -0.029 0.000 0.242 239 G C -0.951 173.787 174.900 -0.270 0.000 1.448 239 G CA 0.140 44.969 45.100 -0.451 0.000 0.911 239 G HN 0.535 nan 8.290 nan 0.000 0.553 240 D N -0.465 119.906 120.400 -0.047 0.000 2.879 240 D HA 0.436 5.059 4.640 -0.029 0.000 0.236 240 D C 0.547 176.944 176.300 0.163 0.000 1.171 240 D CA -0.561 53.477 54.000 0.064 0.000 0.868 240 D CB 1.793 42.630 40.800 0.062 0.000 1.598 240 D HN 0.235 nan 8.370 nan 0.000 0.497 241 L N 2.592 123.934 121.223 0.198 0.000 2.769 241 L HA 0.071 4.394 4.340 -0.029 0.000 0.240 241 L C 1.702 178.667 176.870 0.158 0.000 1.163 241 L CA -0.311 54.636 54.840 0.179 0.000 0.962 241 L CB -0.316 41.842 42.059 0.165 0.000 1.258 241 L HN 0.486 nan 8.230 nan 0.000 0.513 242 Y N 1.874 122.212 120.300 0.063 0.000 2.222 242 Y HA -0.455 4.079 4.550 -0.028 0.000 0.238 242 Y C 2.015 177.943 175.900 0.046 0.000 1.319 242 Y CA 2.095 60.226 58.100 0.051 0.000 1.016 242 Y CB -0.662 37.822 38.460 0.041 0.000 0.810 242 Y HN 0.209 nan 8.280 nan 0.000 0.526 243 G N -0.996 107.742 108.800 -0.103 0.000 3.126 243 G HA2 0.166 4.108 3.960 -0.029 0.000 0.224 243 G HA3 0.166 4.108 3.960 -0.029 0.000 0.224 243 G C 0.248 175.103 174.900 -0.075 0.000 1.142 243 G CA -0.111 44.866 45.100 -0.205 0.000 0.759 243 G HN 0.421 nan 8.290 nan 0.000 0.550 244 Q N -0.122 119.670 119.800 -0.014 0.000 2.382 244 Q HA 0.483 4.805 4.340 -0.029 0.000 0.229 244 Q C 0.401 176.391 176.000 -0.016 0.000 1.006 244 Q CA -0.443 55.360 55.803 0.001 0.000 0.916 244 Q CB 0.995 29.753 28.738 0.033 0.000 1.235 244 Q HN 0.307 nan 8.270 nan 0.000 0.512 245 R N 1.026 121.518 120.500 -0.014 0.000 2.428 245 R HA 0.519 4.842 4.340 -0.029 0.000 0.294 245 R C -1.507 174.782 176.300 -0.019 0.000 1.000 245 R CA -0.409 55.679 56.100 -0.020 0.000 0.960 245 R CB 0.491 30.778 30.300 -0.020 0.000 1.076 245 R HN 0.419 nan 8.270 nan 0.000 0.475 246 L N 2.661 123.869 121.223 -0.025 0.000 2.370 246 L HA 0.511 4.834 4.340 -0.029 0.000 0.266 246 L C -0.679 176.166 176.870 -0.042 0.000 1.002 246 L CA -0.492 54.329 54.840 -0.033 0.000 0.818 246 L CB 2.095 44.133 42.059 -0.035 0.000 1.325 246 L HN 0.592 nan 8.230 nan 0.000 0.418 247 K N 2.806 123.186 120.400 -0.034 0.000 2.376 247 K HA 0.682 4.985 4.320 -0.029 0.000 0.257 247 K C -1.747 174.769 176.600 -0.140 0.000 0.939 247 K CA -0.497 55.773 56.287 -0.027 0.000 0.809 247 K CB 1.160 33.727 32.500 0.112 0.000 1.121 247 K HN 0.523 nan 8.250 nan 0.000 0.425 248 L N 3.568 124.692 121.223 -0.166 0.000 2.333 248 L HA 0.410 4.733 4.340 -0.029 0.000 0.280 248 L C -0.247 176.506 176.870 -0.195 0.000 1.004 248 L CA -0.760 53.948 54.840 -0.219 0.000 0.820 248 L CB 1.899 43.878 42.059 -0.133 0.000 1.247 248 L HN 0.528 nan 8.230 nan 0.000 0.416 249 E N 2.627 122.683 120.200 -0.241 0.000 2.130 249 E HA 0.235 4.568 4.350 -0.029 0.000 0.284 249 E C -0.836 175.701 176.600 -0.104 0.000 1.018 249 E CA -0.544 55.785 56.400 -0.120 0.000 0.817 249 E CB 2.055 31.686 29.700 -0.116 0.000 1.078 249 E HN 0.273 nan 8.360 nan 0.000 0.396 250 V N 6.475 126.398 119.914 0.014 0.000 2.313 250 V HA 0.011 4.114 4.120 -0.029 0.000 0.252 250 V C 1.215 177.340 176.094 0.052 0.000 1.112 250 V CA 0.189 62.525 62.300 0.060 0.000 0.984 250 V CB -0.305 31.587 31.823 0.115 0.000 1.157 250 V HN 0.722 nan 8.190 nan 0.000 0.493 251 L N 2.686 123.858 121.223 -0.085 0.000 2.068 251 L HA 0.151 4.474 4.340 -0.029 0.000 0.204 251 L C 0.895 177.829 176.870 0.108 0.000 1.076 251 L CA 1.231 55.953 54.840 -0.197 0.000 0.753 251 L CB -0.184 41.738 42.059 -0.228 0.000 0.910 251 L HN 0.476 nan 8.230 nan 0.000 0.439 252 K N -0.518 120.005 120.400 0.205 0.000 2.527 252 K HA 0.310 4.613 4.320 -0.029 0.000 0.260 252 K C -1.622 175.180 176.600 0.337 0.000 0.937 252 K CA -0.739 55.701 56.287 0.256 0.000 0.826 252 K CB 2.626 35.212 32.500 0.145 0.000 1.359 252 K HN -0.276 nan 8.250 nan 0.000 0.434 253 F N 3.348 123.370 119.950 0.120 0.000 2.424 253 F HA 0.244 4.754 4.527 -0.028 0.000 0.356 253 F C 0.846 176.558 175.800 -0.147 0.000 1.110 253 F CA -0.101 57.802 58.000 -0.161 0.000 1.161 253 F CB 0.600 39.531 39.000 -0.115 0.000 1.115 253 F HN 0.555 nan 8.300 nan 0.000 0.507 254 M N 4.853 123.961 119.600 -0.821 0.000 2.544 254 M HA 0.209 4.671 4.480 -0.029 0.000 0.251 254 M C 0.112 175.989 176.300 -0.705 0.000 1.189 254 M CA 0.713 55.682 55.300 -0.552 0.000 1.218 254 M CB 0.196 32.597 32.600 -0.332 0.000 1.259 254 M HN 0.523 nan 8.290 nan 0.000 0.495 255 R N 0.312 120.273 120.500 -0.898 0.000 2.707 255 R HA 0.487 4.810 4.340 -0.029 0.000 0.272 255 R C -1.916 174.051 176.300 -0.556 0.000 1.011 255 R CA -0.882 54.863 56.100 -0.590 0.000 0.893 255 R CB 1.148 31.279 30.300 -0.282 0.000 1.233 255 R HN -0.068 nan 8.270 nan 0.000 0.464 256 D N 0.907 121.221 120.400 -0.143 0.000 2.371 256 D HA 0.000 4.623 4.640 -0.029 0.000 0.242 256 D C -0.333 175.971 176.300 0.007 0.000 1.218 256 D CA -0.079 53.975 54.000 0.090 0.000 0.945 256 D CB 0.613 41.510 40.800 0.161 0.000 1.137 256 D HN 0.435 nan 8.370 nan 0.000 0.464 257 E N 0.563 120.799 120.200 0.061 0.000 2.398 257 E HA 0.073 4.406 4.350 -0.029 0.000 0.263 257 E C -0.507 176.105 176.600 0.020 0.000 1.046 257 E CA -0.071 56.353 56.400 0.040 0.000 0.908 257 E CB 0.771 30.519 29.700 0.080 0.000 0.963 257 E HN 0.249 nan 8.360 nan 0.000 0.431 258 K N 1.983 122.385 120.400 0.003 0.000 2.279 258 K HA 0.316 4.619 4.320 -0.029 0.000 0.238 258 K C -0.260 176.334 176.600 -0.010 0.000 1.084 258 K CA -0.759 55.523 56.287 -0.008 0.000 0.885 258 K CB 1.046 33.532 32.500 -0.024 0.000 1.319 258 K HN 0.320 nan 8.250 nan 0.000 0.494 265 E N 1.084 121.249 120.200 -0.059 0.000 2.416 265 E HA -0.027 4.306 4.350 -0.029 0.000 0.189 265 E C 1.553 178.102 176.600 -0.085 0.000 1.091 265 E CA -0.161 56.200 56.400 -0.065 0.000 0.889 265 E CB 0.339 30.009 29.700 -0.050 0.000 1.015 265 E HN 0.425 nan 8.360 nan 0.000 0.479 266 L N 1.804 122.967 121.223 -0.099 0.000 1.944 266 L HA -0.298 4.025 4.340 -0.029 0.000 0.218 266 L C 2.232 178.996 176.870 -0.178 0.000 1.075 266 L CA 2.086 56.852 54.840 -0.124 0.000 0.767 266 L CB -0.367 41.613 42.059 -0.133 0.000 0.890 266 L HN -0.018 nan 8.230 nan 0.000 0.434 267 K N -0.975 119.279 120.400 -0.243 0.000 2.259 267 K HA -0.300 4.002 4.320 -0.029 0.000 0.206 267 K C 1.758 178.231 176.600 -0.212 0.000 1.044 267 K CA 1.501 57.580 56.287 -0.346 0.000 0.931 267 K CB -0.275 32.043 32.500 -0.303 0.000 0.726 267 K HN 0.583 nan 8.250 nan 0.000 0.467 268 A N 0.787 123.528 122.820 -0.131 0.000 1.832 268 A HA -0.065 4.238 4.320 -0.029 0.000 0.214 268 A C 2.361 179.905 177.584 -0.066 0.000 1.200 268 A CA 1.825 53.815 52.037 -0.078 0.000 0.610 268 A CB -1.092 17.871 19.000 -0.060 0.000 0.842 268 A HN 0.464 nan 8.150 nan 0.000 0.444 269 A N 0.574 123.351 122.820 -0.072 0.000 1.883 269 A HA -0.102 4.201 4.320 -0.029 0.000 0.217 269 A C 1.917 179.470 177.584 -0.051 0.000 1.186 269 A CA 1.537 53.539 52.037 -0.058 0.000 0.624 269 A CB -0.938 18.025 19.000 -0.061 0.000 0.822 269 A HN 1.099 nan 8.150 nan 0.000 0.444 270 I N -4.031 116.490 120.570 -0.082 0.000 3.551 270 I HA 0.089 4.242 4.170 -0.029 0.000 0.307 270 I C 0.720 176.866 176.117 0.048 0.000 1.215 270 I CA 1.193 62.463 61.300 -0.050 0.000 1.195 270 I CB -0.086 37.816 38.000 -0.162 0.000 0.998 270 I HN 0.171 nan 8.210 nan 0.000 0.510 271 D N 0.057 120.475 120.400 0.030 0.000 2.448 271 D HA -0.017 4.606 4.640 -0.029 0.000 0.256 271 D C 1.725 178.052 176.300 0.045 0.000 1.108 271 D CA 0.335 54.388 54.000 0.089 0.000 0.848 271 D CB 0.483 41.315 40.800 0.054 0.000 1.281 271 D HN 0.466 nan 8.370 nan 0.000 0.509 272 Q N 0.334 120.142 119.800 0.013 0.000 2.339 272 Q HA -0.003 4.320 4.340 -0.029 0.000 0.205 272 Q C 1.042 177.040 176.000 -0.002 0.000 0.925 272 Q CA 0.525 56.327 55.803 -0.001 0.000 0.898 272 Q CB 0.582 29.309 28.738 -0.018 0.000 1.013 272 Q HN 0.282 nan 8.270 nan 0.000 0.504 273 D N 0.621 121.022 120.400 0.002 0.000 2.097 273 D HA -0.111 4.511 4.640 -0.029 0.000 0.197 273 D C 1.989 178.309 176.300 0.034 0.000 0.984 273 D CA 0.993 54.993 54.000 0.001 0.000 0.826 273 D CB 0.102 40.909 40.800 0.010 0.000 0.973 273 D HN 0.015 nan 8.370 nan 0.000 0.460 274 V N 1.145 121.100 119.914 0.069 0.000 2.594 274 V HA -0.217 3.886 4.120 -0.029 0.000 0.253 274 V C 2.314 178.441 176.094 0.054 0.000 1.069 274 V CA 1.336 63.693 62.300 0.096 0.000 1.082 274 V CB -0.306 31.571 31.823 0.090 0.000 0.680 274 V HN 0.057 nan 8.190 nan 0.000 0.469 275 K N 0.547 120.965 120.400 0.031 0.000 2.021 275 K HA -0.081 4.222 4.320 -0.029 0.000 0.205 275 K C 2.447 179.043 176.600 -0.007 0.000 1.047 275 K CA 1.917 58.211 56.287 0.012 0.000 0.943 275 K CB -0.938 31.566 32.500 0.007 0.000 0.725 275 K HN 0.248 nan 8.250 nan 0.000 0.439 276 S N -0.229 115.463 115.700 -0.013 0.000 2.400 276 S HA -0.124 4.329 4.470 -0.029 0.000 0.232 276 S C 1.782 176.357 174.600 -0.041 0.000 1.025 276 S CA 1.263 59.446 58.200 -0.029 0.000 0.993 276 S CB -0.588 62.591 63.200 -0.036 0.000 0.808 276 S HN 0.465 nan 8.310 nan 0.000 0.478 277 A N 2.889 125.691 122.820 -0.029 0.000 1.834 277 A HA -0.133 4.170 4.320 -0.029 0.000 0.216 277 A C 2.185 179.703 177.584 -0.111 0.000 1.203 277 A CA 1.500 53.505 52.037 -0.054 0.000 0.621 277 A CB -0.824 18.178 19.000 0.004 0.000 0.841 277 A HN 0.508 nan 8.150 nan 0.000 0.446 278 R N 0.277 120.733 120.500 -0.074 0.000 2.153 278 R HA -0.217 4.106 4.340 -0.029 0.000 0.252 278 R C 1.814 178.054 176.300 -0.100 0.000 1.158 278 R CA 1.922 57.969 56.100 -0.089 0.000 0.975 278 R CB -1.390 28.888 30.300 -0.037 0.000 0.871 278 R HN 0.789 nan 8.270 nan 0.000 0.450 279 N N 0.204 118.860 118.700 -0.073 0.000 2.058 279 N HA -0.095 4.628 4.740 -0.029 0.000 0.191 279 N C 1.984 177.445 175.510 -0.082 0.000 1.037 279 N CA 1.312 54.325 53.050 -0.062 0.000 0.848 279 N CB -0.139 38.323 38.487 -0.042 0.000 1.021 279 N HN 0.152 nan 8.380 nan 0.000 0.422 280 M N 0.456 119.995 119.600 -0.100 0.000 2.229 280 M HA -0.083 4.380 4.480 -0.029 0.000 0.264 280 M C 1.921 178.115 176.300 -0.177 0.000 1.063 280 M CA 1.173 56.408 55.300 -0.108 0.000 1.114 280 M CB -0.218 32.324 32.600 -0.095 0.000 1.387 280 M HN 0.193 nan 8.290 nan 0.000 0.420 281 I N 0.083 120.479 120.570 -0.289 0.000 2.202 281 I HA -0.294 3.859 4.170 -0.029 0.000 0.242 281 I C 1.936 177.925 176.117 -0.214 0.000 1.091 281 I CA 1.507 62.544 61.300 -0.439 0.000 1.368 281 I CB -0.412 37.214 38.000 -0.623 0.000 1.058 281 I HN 0.264 nan 8.210 nan 0.000 0.410 282 D N 0.637 120.954 120.400 -0.138 0.000 2.218 282 D HA -0.204 4.419 4.640 -0.029 0.000 0.204 282 D C 1.782 178.053 176.300 -0.049 0.000 0.976 282 D CA 1.052 55.010 54.000 -0.071 0.000 0.853 282 D CB 0.097 40.866 40.800 -0.051 0.000 0.939 282 D HN 0.209 nan 8.370 nan 0.000 0.481 283 D N -0.162 120.203 120.400 -0.058 0.000 2.078 283 D HA -0.117 4.506 4.640 -0.029 0.000 0.193 283 D C 2.263 178.554 176.300 -0.015 0.000 0.990 283 D CA 0.750 54.731 54.000 -0.031 0.000 0.827 283 D CB -0.195 40.588 40.800 -0.030 0.000 0.975 283 D HN 0.334 nan 8.370 nan 0.000 0.451 284 I N 1.055 121.611 120.570 -0.024 0.000 2.248 284 I HA -0.259 3.894 4.170 -0.029 0.000 0.248 284 I C 2.479 178.615 176.117 0.031 0.000 1.107 284 I CA 0.726 62.037 61.300 0.018 0.000 1.373 284 I CB -0.180 37.844 38.000 0.039 0.000 1.055 284 I HN 0.013 nan 8.210 nan 0.000 0.418 285 I N 0.760 121.337 120.570 0.012 0.000 2.252 285 I HA -0.270 3.883 4.170 -0.029 0.000 0.245 285 I C 2.079 178.209 176.117 0.021 0.000 1.102 285 I CA 1.247 62.562 61.300 0.025 0.000 1.385 285 I CB -0.445 37.563 38.000 0.014 0.000 1.064 285 I HN 0.319 nan 8.210 nan 0.000 0.414 286 N N 0.562 119.268 118.700 0.011 0.000 2.381 286 N HA -0.071 4.652 4.740 -0.029 0.000 0.182 286 N C 1.130 176.650 175.510 0.017 0.000 1.025 286 N CA 0.721 53.778 53.050 0.011 0.000 0.888 286 N CB -0.159 38.331 38.487 0.005 0.000 0.965 286 N HN 0.156 nan 8.380 nan 0.000 0.438 287 S N 1.895 117.608 115.700 0.022 0.000 3.120 287 S HA 0.035 4.488 4.470 -0.029 0.000 0.259 287 S C 0.481 175.099 174.600 0.031 0.000 1.191 287 S CA 0.019 58.235 58.200 0.027 0.000 1.257 287 S CB -0.360 62.861 63.200 0.036 0.000 0.964 287 S HN 0.203 nan 8.310 nan 0.000 0.473 288 K N 0.000 120.415 120.400 0.026 0.000 2.780 288 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 288 K CA 0.000 56.302 56.287 0.025 0.000 0.838 288 K CB 0.000 32.512 32.500 0.019 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543