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 2bys_1_E DATA FIRST_RESID -1 DATA SEQUENCE KLHSQANLMR LKSDLFNXXX XYPGPTKDDP LTVTLGFTLQ DIVKADSSTN DATA SEQUENCE EVDLVYYEQQ RWKLNSLMWD PNEYGNITDF RTSAADIWTP DITAYSSTRP DATA SEQUENCE VQVLSPQIAV VTHDGSVMFI PAQRLSFMcD PTGVDSEEGA TcAVKFGSWV DATA SEQUENCE YSGFEIDLKT DTDQVDLSSY YASSKYEILS ATQTRQVQHY SCCPEPYIDV DATA SEQUENCE NLVVKFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.611 176.600 0.018 0.000 0.988 -1 K CA 0.000 56.304 56.287 0.028 0.000 0.838 -1 K CB 0.000 32.508 32.500 0.012 0.000 1.064 0 L N 1.652 122.866 121.223 -0.015 0.000 2.013 0 L HA -0.251 4.083 4.340 -0.011 0.000 0.212 0 L C 2.165 179.002 176.870 -0.056 0.000 1.073 0 L CA 2.027 56.828 54.840 -0.064 0.000 0.753 0 L CB -0.315 41.662 42.059 -0.136 0.000 0.890 0 L HN 0.331 nan 8.230 nan 0.000 0.432 1 H N -1.356 117.710 119.070 -0.006 0.000 2.321 1 H HA -0.154 4.396 4.556 -0.011 0.000 0.300 1 H C 2.472 177.796 175.328 -0.005 0.000 1.087 1 H CA 1.619 57.662 56.048 -0.008 0.000 1.319 1 H CB 0.098 29.857 29.762 -0.006 0.000 1.379 1 H HN 0.421 nan 8.280 nan 0.000 0.501 2 S N 0.527 116.307 115.700 0.134 0.000 2.423 2 S HA -0.221 4.243 4.470 -0.011 0.000 0.231 2 S C 1.930 176.555 174.600 0.042 0.000 1.014 2 S CA 1.213 59.459 58.200 0.076 0.000 0.965 2 S CB -0.195 63.041 63.200 0.061 0.000 0.785 2 S HN 0.675 nan 8.310 nan 0.000 0.495 3 Q N 1.108 120.925 119.800 0.028 0.000 2.269 3 Q HA 0.319 4.652 4.340 -0.011 0.000 0.201 3 Q C 2.190 178.185 176.000 -0.009 0.000 0.946 3 Q CA 0.766 56.569 55.803 -0.001 0.000 0.877 3 Q CB -0.559 28.174 28.738 -0.008 0.000 0.963 3 Q HN 0.536 nan 8.270 nan 0.000 0.472 4 A N 2.163 124.988 122.820 0.008 0.000 1.902 4 A HA -0.201 4.113 4.320 -0.011 0.000 0.217 4 A C 1.968 179.561 177.584 0.015 0.000 1.181 4 A CA 1.620 53.662 52.037 0.009 0.000 0.623 4 A CB -0.634 18.384 19.000 0.030 0.000 0.818 4 A HN 0.428 nan 8.150 nan 0.000 0.443 5 N N -0.518 118.204 118.700 0.037 0.000 2.216 5 N HA -0.100 4.633 4.740 -0.011 0.000 0.183 5 N C 1.664 177.182 175.510 0.013 0.000 1.017 5 N CA 1.374 54.456 53.050 0.054 0.000 0.861 5 N CB -0.282 38.248 38.487 0.073 0.000 0.986 5 N HN 0.415 nan 8.380 nan 0.000 0.428 6 L N 1.518 122.709 121.223 -0.054 0.000 2.005 6 L HA 0.015 4.349 4.340 -0.011 0.000 0.207 6 L C 2.213 178.941 176.870 -0.236 0.000 1.072 6 L CA 1.420 56.156 54.840 -0.174 0.000 0.744 6 L CB -0.613 41.370 42.059 -0.127 0.000 0.895 6 L HN 0.062 nan 8.230 nan 0.000 0.433 7 M N -1.090 118.427 119.600 -0.139 0.000 2.202 7 M HA -0.239 4.234 4.480 -0.011 0.000 0.262 7 M C 2.422 178.651 176.300 -0.119 0.000 1.063 7 M CA 1.598 56.824 55.300 -0.124 0.000 1.097 7 M CB -0.417 32.144 32.600 -0.066 0.000 1.382 7 M HN 0.259 nan 8.290 nan 0.000 0.413 8 R N 0.687 121.144 120.500 -0.072 0.000 2.070 8 R HA -0.172 4.162 4.340 -0.011 0.000 0.232 8 R C 2.158 178.422 176.300 -0.061 0.000 1.138 8 R CA 1.476 57.571 56.100 -0.007 0.000 0.936 8 R CB -0.460 29.887 30.300 0.079 0.000 0.839 8 R HN 0.219 nan 8.270 nan 0.000 0.429 9 L N 1.638 122.744 121.223 -0.195 0.000 1.990 9 L HA -0.244 4.090 4.340 -0.011 0.000 0.213 9 L C 1.787 178.206 176.870 -0.751 0.000 1.072 9 L CA 1.997 56.401 54.840 -0.726 0.000 0.755 9 L CB -0.428 40.944 42.059 -1.145 0.000 0.889 9 L HN 0.143 nan 8.230 nan 0.000 0.432 10 K N -1.089 118.843 120.400 -0.779 0.000 2.026 10 K HA -0.168 4.145 4.320 -0.011 0.000 0.208 10 K C 2.305 178.586 176.600 -0.532 0.000 1.048 10 K CA 1.529 57.274 56.287 -0.904 0.000 0.929 10 K CB -0.533 31.619 32.500 -0.579 0.000 0.713 10 K HN 0.441 nan 8.250 nan 0.000 0.439 11 S N 1.527 117.083 115.700 -0.240 0.000 2.374 11 S HA -0.210 4.254 4.470 -0.011 0.000 0.227 11 S C 1.367 175.908 174.600 -0.098 0.000 1.037 11 S CA 2.055 60.203 58.200 -0.085 0.000 1.024 11 S CB -0.318 62.853 63.200 -0.048 0.000 0.861 11 S HN 0.204 nan 8.310 nan 0.000 0.456 12 D N 0.760 121.067 120.400 -0.154 0.000 2.224 12 D HA 0.082 4.715 4.640 -0.011 0.000 0.205 12 D C 1.832 178.053 176.300 -0.132 0.000 0.965 12 D CA 0.701 54.649 54.000 -0.087 0.000 0.852 12 D CB -0.205 40.598 40.800 0.005 0.000 0.947 12 D HN 0.405 nan 8.370 nan 0.000 0.494 13 L N -1.017 120.011 121.223 -0.326 0.000 2.249 13 L HA 0.095 4.429 4.340 -0.011 0.000 0.207 13 L C 1.748 178.545 176.870 -0.122 0.000 1.090 13 L CA 0.577 55.238 54.840 -0.299 0.000 0.802 13 L CB -0.153 41.596 42.059 -0.517 0.000 0.947 13 L HN 0.015 nan 8.230 nan 0.000 0.453 14 F N -0.686 119.267 119.950 0.006 0.000 2.530 14 F HA 0.071 4.594 4.527 -0.007 0.000 0.292 14 F C 1.066 176.888 175.800 0.036 0.000 1.109 14 F CA -0.440 57.580 58.000 0.033 0.000 1.450 14 F CB 0.232 39.239 39.000 0.013 0.000 1.114 14 F HN 0.138 nan 8.300 nan 0.000 0.560 21 P HA 0.326 nan 4.420 nan 0.000 0.256 21 P C 0.567 177.531 177.300 -0.561 0.000 1.335 21 P CA 1.245 64.122 63.100 -0.371 0.000 0.808 21 P CB 0.077 31.642 31.700 -0.226 0.000 1.305 22 G N 1.723 109.710 108.800 -1.355 0.000 2.796 22 G HA2 -0.129 3.825 3.960 -0.011 0.000 0.571 22 G HA3 -0.129 3.825 3.960 -0.011 0.000 0.571 22 G C -3.092 171.143 174.900 -1.109 0.000 1.370 22 G CA -0.762 43.523 45.100 -1.358 0.000 0.856 22 G HN 0.210 nan 8.290 nan 0.000 0.538 23 P HA 0.453 nan 4.420 nan 0.000 0.274 23 P C 0.338 177.473 177.300 -0.273 0.000 1.231 23 P CA 0.569 63.372 63.100 -0.495 0.000 0.790 23 P CB 1.327 32.708 31.700 -0.532 0.000 0.951 24 T N -2.075 112.397 114.554 -0.137 0.000 2.858 24 T HA 0.373 4.716 4.350 -0.011 0.000 0.285 24 T C 1.119 175.821 174.700 0.004 0.000 1.052 24 T CA -0.830 61.252 62.100 -0.030 0.000 1.009 24 T CB 1.359 70.208 68.868 -0.032 0.000 1.241 24 T HN 0.196 nan 8.240 nan 0.000 0.542 25 K N -0.004 120.416 120.400 0.034 0.000 2.148 25 K HA -0.071 4.243 4.320 -0.011 0.000 0.204 25 K C 1.121 177.748 176.600 0.046 0.000 1.050 25 K CA 1.468 57.793 56.287 0.062 0.000 0.942 25 K CB -0.211 32.309 32.500 0.035 0.000 0.724 25 K HN 0.526 nan 8.250 nan 0.000 0.446 26 D N 0.578 120.989 120.400 0.019 0.000 2.277 26 D HA -0.082 4.552 4.640 -0.011 0.000 0.208 26 D C 0.081 176.387 176.300 0.010 0.000 0.962 26 D CA 1.071 55.080 54.000 0.015 0.000 0.865 26 D CB 0.120 40.924 40.800 0.007 0.000 0.939 26 D HN 0.088 nan 8.370 nan 0.000 0.510 27 D N -0.140 120.260 120.400 -0.001 0.000 2.656 27 D HA 0.160 4.794 4.640 -0.011 0.000 0.303 27 D C -2.663 173.622 176.300 -0.025 0.000 1.199 27 D CA -1.984 52.014 54.000 -0.004 0.000 0.797 27 D CB 1.022 41.825 40.800 0.006 0.000 1.170 27 D HN -0.094 nan 8.370 nan 0.000 0.509 28 P HA 0.336 nan 4.420 nan 0.000 0.274 28 P C -0.851 176.420 177.300 -0.048 0.000 1.256 28 P CA -0.770 62.306 63.100 -0.040 0.000 0.795 28 P CB 1.391 33.085 31.700 -0.009 0.000 1.038 29 L N -0.002 121.182 121.223 -0.066 0.000 2.431 29 L HA 0.496 4.830 4.340 -0.011 0.000 0.266 29 L C -0.773 176.099 176.870 0.003 0.000 0.978 29 L CA -0.053 54.763 54.840 -0.040 0.000 0.822 29 L CB 2.141 44.135 42.059 -0.109 0.000 1.310 29 L HN 0.244 nan 8.230 nan 0.000 0.409 30 T N 3.690 118.270 114.554 0.044 0.000 2.767 30 T HA 0.610 4.954 4.350 -0.011 0.000 0.284 30 T C -0.703 174.076 174.700 0.132 0.000 0.973 30 T CA -0.361 61.777 62.100 0.064 0.000 0.996 30 T CB 1.316 70.210 68.868 0.043 0.000 0.927 30 T HN 0.326 nan 8.240 nan 0.000 0.456 31 V N 4.018 124.014 119.914 0.136 0.000 2.417 31 V HA 0.392 4.506 4.120 -0.011 0.000 0.291 31 V C 0.407 176.585 176.094 0.141 0.000 1.024 31 V CA -0.803 61.615 62.300 0.197 0.000 0.861 31 V CB 1.740 33.671 31.823 0.179 0.000 0.985 31 V HN 0.952 nan 8.190 nan 0.000 0.436 32 T N 6.852 121.490 114.554 0.140 0.000 2.806 32 T HA 0.633 4.977 4.350 -0.011 0.000 0.290 32 T C -0.297 174.430 174.700 0.045 0.000 0.966 32 T CA -0.209 61.935 62.100 0.074 0.000 1.060 32 T CB 0.643 69.540 68.868 0.049 0.000 0.927 32 T HN 0.337 nan 8.240 nan 0.000 0.485 33 L N 2.383 123.601 121.223 -0.009 0.000 2.346 33 L HA 0.812 5.146 4.340 -0.011 0.000 0.274 33 L C 0.443 177.201 176.870 -0.186 0.000 1.007 33 L CA -0.850 53.909 54.840 -0.136 0.000 0.818 33 L CB 2.100 44.072 42.059 -0.145 0.000 1.284 33 L HN 0.809 nan 8.230 nan 0.000 0.424 34 G N 1.744 110.340 108.800 -0.341 0.000 2.731 34 G HA2 0.665 4.618 3.960 -0.011 0.000 0.298 34 G HA3 0.665 4.618 3.960 -0.011 0.000 0.298 34 G C -1.672 172.949 174.900 -0.464 0.000 1.424 34 G CA -0.310 44.635 45.100 -0.257 0.000 1.029 34 G HN 0.224 nan 8.290 nan 0.000 0.518 35 F N 0.590 120.475 119.950 -0.109 0.000 2.450 35 F HA 0.609 5.128 4.527 -0.013 0.000 0.332 35 F C 0.625 176.356 175.800 -0.115 0.000 1.093 35 F CA -0.551 57.358 58.000 -0.151 0.000 1.003 35 F CB 2.915 41.744 39.000 -0.285 0.000 1.151 35 F HN 0.222 nan 8.300 nan 0.000 0.474 36 T N 4.433 118.992 114.554 0.009 0.000 2.864 36 T HA 0.329 4.672 4.350 -0.011 0.000 0.310 36 T C -0.912 173.704 174.700 -0.139 0.000 1.040 36 T CA -0.420 61.588 62.100 -0.154 0.000 0.977 36 T CB 0.731 69.323 68.868 -0.460 0.000 0.976 36 T HN 0.315 nan 8.240 nan 0.000 0.459 37 L N 4.067 125.291 121.223 0.003 0.000 2.315 37 L HA 0.340 4.674 4.340 -0.011 0.000 0.283 37 L C 1.199 178.179 176.870 0.184 0.000 1.089 37 L CA 0.480 55.389 54.840 0.115 0.000 0.833 37 L CB 0.683 42.818 42.059 0.126 0.000 1.170 37 L HN 0.649 nan 8.230 nan 0.000 0.442 38 Q N 1.837 121.693 119.800 0.093 0.000 2.259 38 Q HA 0.125 4.458 4.340 -0.011 0.000 0.201 38 Q C -0.431 175.481 176.000 -0.147 0.000 0.938 38 Q CA 0.660 56.461 55.803 -0.003 0.000 0.872 38 Q CB 0.630 29.340 28.738 -0.046 0.000 0.971 38 Q HN 0.722 nan 8.270 nan 0.000 0.494 39 D N -1.193 119.191 120.400 -0.027 0.000 2.787 39 D HA 0.228 4.861 4.640 -0.011 0.000 0.215 39 D C -1.598 174.800 176.300 0.162 0.000 1.246 39 D CA -0.355 53.577 54.000 -0.113 0.000 0.798 39 D CB 1.323 42.068 40.800 -0.090 0.000 1.649 39 D HN -0.048 nan 8.370 nan 0.000 0.507 40 I N 4.036 124.776 120.570 0.282 0.000 2.291 40 I HA 0.139 4.302 4.170 -0.011 0.000 0.292 40 I C 1.394 177.664 176.117 0.254 0.000 1.064 40 I CA -0.493 60.922 61.300 0.191 0.000 1.269 40 I CB 1.348 39.374 38.000 0.043 0.000 1.418 40 I HN 0.286 nan 8.210 nan 0.000 0.485 41 V N 5.162 125.175 119.914 0.166 0.000 2.407 41 V HA -0.019 4.094 4.120 -0.011 0.000 0.245 41 V C 0.826 177.056 176.094 0.226 0.000 1.041 41 V CA 1.272 63.670 62.300 0.164 0.000 1.040 41 V CB -0.371 31.505 31.823 0.087 0.000 0.671 41 V HN 0.693 nan 8.190 nan 0.000 0.455 42 K N -0.347 120.158 120.400 0.176 0.000 2.523 42 K HA 0.657 4.970 4.320 -0.011 0.000 0.257 42 K C -1.717 174.910 176.600 0.046 0.000 0.932 42 K CA -0.337 56.055 56.287 0.174 0.000 0.812 42 K CB 2.237 34.795 32.500 0.097 0.000 1.326 42 K HN 0.140 nan 8.250 nan 0.000 0.433 43 A N 3.054 125.920 122.820 0.075 0.000 2.332 43 A HA 0.333 4.646 4.320 -0.011 0.000 0.300 43 A C -1.516 176.090 177.584 0.037 0.000 1.153 43 A CA -0.601 51.417 52.037 -0.032 0.000 0.764 43 A CB 1.134 20.054 19.000 -0.134 0.000 1.174 43 A HN 0.659 nan 8.150 nan 0.000 0.467 44 D N 2.577 122.972 120.400 -0.008 0.000 2.427 44 D HA 0.280 4.914 4.640 -0.011 0.000 0.226 44 D C 1.104 177.398 176.300 -0.009 0.000 1.076 44 D CA 0.230 54.232 54.000 0.003 0.000 0.849 44 D CB 1.231 42.025 40.800 -0.009 0.000 1.052 44 D HN 0.412 nan 8.370 nan 0.000 0.515 45 S N 1.200 116.906 115.700 0.009 0.000 2.593 45 S HA -0.070 4.394 4.470 -0.011 0.000 0.217 45 S C 1.570 176.169 174.600 -0.001 0.000 0.966 45 S CA 0.384 58.585 58.200 0.002 0.000 0.914 45 S CB -0.075 63.133 63.200 0.013 0.000 0.776 45 S HN 0.312 nan 8.310 nan 0.000 0.523 46 S N 1.454 117.153 115.700 -0.000 0.000 2.486 46 S HA -0.008 4.455 4.470 -0.011 0.000 0.220 46 S C 1.629 176.224 174.600 -0.009 0.000 1.011 46 S CA 0.720 58.919 58.200 -0.002 0.000 0.921 46 S CB -0.627 62.574 63.200 0.002 0.000 0.785 46 S HN 0.690 nan 8.310 nan 0.000 0.517 47 T N -2.098 112.446 114.554 -0.016 0.000 3.043 47 T HA 0.292 4.635 4.350 -0.011 0.000 0.272 47 T C 0.033 174.710 174.700 -0.038 0.000 0.990 47 T CA -0.262 61.823 62.100 -0.024 0.000 0.897 47 T CB -0.477 68.376 68.868 -0.025 0.000 1.111 47 T HN 0.202 nan 8.240 nan 0.000 0.529 48 N N 2.420 121.094 118.700 -0.044 0.000 2.667 48 N HA -0.132 4.601 4.740 -0.011 0.000 0.263 48 N C -0.962 174.478 175.510 -0.117 0.000 1.038 48 N CA 0.896 53.906 53.050 -0.067 0.000 0.749 48 N CB -1.158 37.299 38.487 -0.050 0.000 0.892 48 N HN 0.767 nan 8.380 nan 0.000 0.546 49 E N -0.736 119.384 120.200 -0.134 0.000 2.248 49 E HA 0.655 4.998 4.350 -0.011 0.000 0.267 49 E C -0.639 175.815 176.600 -0.243 0.000 0.877 49 E CA -0.873 55.405 56.400 -0.203 0.000 0.759 49 E CB 2.381 32.011 29.700 -0.116 0.000 1.182 49 E HN -0.032 nan 8.360 nan 0.000 0.418 50 V N 2.289 121.944 119.914 -0.431 0.000 2.735 50 V HA 0.311 4.424 4.120 -0.011 0.000 0.310 50 V C -1.091 174.898 176.094 -0.175 0.000 1.061 50 V CA -0.885 61.203 62.300 -0.352 0.000 0.913 50 V CB 2.204 33.733 31.823 -0.490 0.000 1.005 50 V HN 0.639 nan 8.190 nan 0.000 0.428 51 D N 4.013 124.397 120.400 -0.027 0.000 2.256 51 D HA 0.651 5.284 4.640 -0.011 0.000 0.240 51 D C -0.643 175.741 176.300 0.140 0.000 1.062 51 D CA -0.047 54.008 54.000 0.091 0.000 0.832 51 D CB 1.732 42.570 40.800 0.063 0.000 1.135 51 D HN 0.281 nan 8.370 nan 0.000 0.484 52 L N 1.144 122.511 121.223 0.239 0.000 2.342 52 L HA 0.634 4.968 4.340 -0.011 0.000 0.271 52 L C -0.434 176.569 176.870 0.223 0.000 1.008 52 L CA -1.270 53.721 54.840 0.251 0.000 0.818 52 L CB 1.975 44.230 42.059 0.327 0.000 1.296 52 L HN -0.025 nan 8.230 nan 0.000 0.427 53 V N 2.489 122.496 119.914 0.156 0.000 2.459 53 V HA 0.564 4.677 4.120 -0.011 0.000 0.295 53 V C -0.920 175.243 176.094 0.115 0.000 1.029 53 V CA -0.492 61.832 62.300 0.041 0.000 0.874 53 V CB 1.284 33.101 31.823 -0.011 0.000 0.985 53 V HN 0.708 nan 8.190 nan 0.000 0.438 54 Y N 3.520 123.830 120.300 0.017 0.000 2.656 54 Y HA 0.785 5.330 4.550 -0.008 0.000 0.334 54 Y C -1.388 174.516 175.900 0.006 0.000 1.179 54 Y CA -2.060 56.010 58.100 -0.050 0.000 1.050 54 Y CB 1.191 39.657 38.460 0.010 0.000 1.308 54 Y HN 0.613 nan 8.280 nan 0.000 0.456 55 Y N -0.733 119.670 120.300 0.171 0.000 2.509 55 Y HA 0.747 5.289 4.550 -0.013 0.000 0.341 55 Y C -0.638 175.332 175.900 0.116 0.000 1.038 55 Y CA -1.490 56.639 58.100 0.048 0.000 1.089 55 Y CB 2.078 40.501 38.460 -0.062 0.000 1.241 55 Y HN 0.783 nan 8.280 nan 0.000 0.468 56 E N 2.415 122.705 120.200 0.150 0.000 2.149 56 E HA 0.150 4.493 4.350 -0.011 0.000 0.255 56 E C -1.279 175.213 176.600 -0.180 0.000 0.888 56 E CA -0.740 55.566 56.400 -0.156 0.000 0.742 56 E CB 1.058 30.684 29.700 -0.124 0.000 1.164 56 E HN 0.800 nan 8.360 nan 0.000 0.422 57 Q N 3.664 123.356 119.800 -0.180 0.000 2.296 57 Q HA 0.088 4.421 4.340 -0.011 0.000 0.262 57 Q C -0.928 175.019 176.000 -0.088 0.000 0.981 57 Q CA 0.207 55.949 55.803 -0.102 0.000 0.905 57 Q CB 0.766 29.471 28.738 -0.055 0.000 1.186 57 Q HN 0.526 nan 8.270 nan 0.000 0.399 58 Q N 3.834 123.657 119.800 0.038 0.000 2.330 58 Q HA 0.514 4.848 4.340 -0.011 0.000 0.269 58 Q C -1.186 174.960 176.000 0.242 0.000 1.022 58 Q CA -0.599 55.333 55.803 0.214 0.000 0.796 58 Q CB 2.284 31.283 28.738 0.434 0.000 1.271 58 Q HN 0.507 nan 8.270 nan 0.000 0.450 59 R N 2.148 122.791 120.500 0.239 0.000 2.628 59 R HA 0.643 4.976 4.340 -0.011 0.000 0.288 59 R C -1.327 175.154 176.300 0.302 0.000 0.980 59 R CA -0.685 55.467 56.100 0.087 0.000 0.891 59 R CB 1.673 31.970 30.300 -0.005 0.000 1.188 59 R HN 0.716 nan 8.270 nan 0.000 0.450 60 W N 0.889 122.214 121.300 0.042 0.000 2.988 60 W HA 0.605 5.258 4.660 -0.012 0.000 0.355 60 W C -1.704 174.810 176.519 -0.008 0.000 1.233 60 W CA -1.064 56.305 57.345 0.040 0.000 1.176 60 W CB 1.255 30.788 29.460 0.122 0.000 1.477 60 W HN 0.221 nan 8.180 nan 0.000 0.582 61 K N 1.805 122.293 120.400 0.146 0.000 2.513 61 K HA 0.612 4.925 4.320 -0.011 0.000 0.251 61 K C -1.990 174.612 176.600 0.004 0.000 0.939 61 K CA -0.667 55.605 56.287 -0.026 0.000 0.793 61 K CB 1.820 34.282 32.500 -0.063 0.000 1.241 61 K HN 0.774 nan 8.250 nan 0.000 0.431 62 L N 3.848 125.031 121.223 -0.067 0.000 2.385 62 L HA 0.359 4.693 4.340 -0.011 0.000 0.273 62 L C 1.099 177.903 176.870 -0.110 0.000 0.990 62 L CA -0.877 53.877 54.840 -0.144 0.000 0.821 62 L CB 1.842 43.748 42.059 -0.253 0.000 1.279 62 L HN 0.671 nan 8.230 nan 0.000 0.412 63 N N 0.627 119.271 118.700 -0.094 0.000 2.309 63 N HA -0.127 4.607 4.740 -0.011 0.000 0.182 63 N C 1.555 177.053 175.510 -0.020 0.000 1.018 63 N CA 1.405 54.425 53.050 -0.050 0.000 0.876 63 N CB 0.193 38.662 38.487 -0.029 0.000 0.972 63 N HN 0.685 nan 8.380 nan 0.000 0.434 64 S N 0.552 116.231 115.700 -0.037 0.000 2.474 64 S HA 0.033 4.497 4.470 -0.011 0.000 0.235 64 S C 1.701 176.333 174.600 0.054 0.000 0.997 64 S CA 0.457 58.667 58.200 0.018 0.000 0.949 64 S CB -0.211 63.007 63.200 0.030 0.000 0.766 64 S HN 0.246 nan 8.310 nan 0.000 0.517 65 L N 0.148 121.397 121.223 0.044 0.000 2.700 65 L HA 0.429 4.762 4.340 -0.011 0.000 0.234 65 L C 0.606 177.594 176.870 0.196 0.000 1.156 65 L CA -0.185 54.732 54.840 0.128 0.000 0.946 65 L CB -0.143 41.981 42.059 0.108 0.000 1.216 65 L HN 0.301 nan 8.230 nan 0.000 0.493 66 M N 0.589 120.254 119.600 0.108 0.000 2.250 66 M HA 0.269 4.743 4.480 -0.011 0.000 0.344 66 M C -0.808 175.634 176.300 0.237 0.000 1.150 66 M CA -0.048 55.285 55.300 0.055 0.000 1.147 66 M CB 1.011 33.600 32.600 -0.019 0.000 1.498 66 M HN 0.169 nan 8.290 nan 0.000 0.461 67 W N 2.398 123.712 121.300 0.023 0.000 3.025 67 W HA 0.505 5.158 4.660 -0.011 0.000 0.343 67 W C -2.025 174.559 176.519 0.109 0.000 1.246 67 W CA -0.988 56.383 57.345 0.043 0.000 1.178 67 W CB 0.398 29.813 29.460 -0.075 0.000 1.463 67 W HN 0.404 nan 8.180 nan 0.000 0.578 68 D N 2.228 122.847 120.400 0.364 0.000 2.359 68 D HA 0.349 4.983 4.640 -0.011 0.000 0.230 68 D C -1.477 175.061 176.300 0.396 0.000 1.118 68 D CA -2.489 51.648 54.000 0.227 0.000 0.844 68 D CB 1.962 42.876 40.800 0.191 0.000 1.059 68 D HN 0.050 nan 8.370 nan 0.000 0.493 69 P HA -0.135 nan 4.420 nan 0.000 0.216 69 P C 0.960 178.382 177.300 0.204 0.000 1.150 69 P CA 0.989 64.233 63.100 0.240 0.000 0.843 69 P CB 0.301 31.951 31.700 -0.082 0.000 0.787 70 N N -0.917 117.850 118.700 0.112 0.000 2.381 70 N HA -0.119 4.615 4.740 -0.011 0.000 0.182 70 N C 1.192 176.740 175.510 0.063 0.000 1.025 70 N CA 0.783 53.872 53.050 0.065 0.000 0.888 70 N CB -0.202 38.300 38.487 0.025 0.000 0.965 70 N HN -0.005 nan 8.380 nan 0.000 0.438 71 E N -0.974 119.293 120.200 0.112 0.000 2.465 71 E HA 0.011 4.354 4.350 -0.011 0.000 0.191 71 E C -0.412 176.068 176.600 -0.201 0.000 1.053 71 E CA 0.247 56.630 56.400 -0.028 0.000 0.869 71 E CB 0.154 29.843 29.700 -0.019 0.000 0.977 71 E HN 0.519 nan 8.360 nan 0.000 0.483 72 Y N -0.358 119.976 120.300 0.057 0.000 2.720 72 Y HA 0.307 4.851 4.550 -0.010 0.000 0.264 72 Y C 0.985 176.896 175.900 0.017 0.000 0.989 72 Y CA -0.279 57.826 58.100 0.008 0.000 1.100 72 Y CB 1.107 39.538 38.460 -0.048 0.000 1.196 72 Y HN 0.076 nan 8.280 nan 0.000 0.631 73 G N 2.067 110.926 108.800 0.098 0.000 2.273 73 G HA2 -0.408 3.545 3.960 -0.011 0.000 0.280 73 G HA3 -0.408 3.545 3.960 -0.011 0.000 0.280 73 G C 0.489 175.438 174.900 0.082 0.000 1.047 73 G CA 0.730 45.867 45.100 0.061 0.000 0.869 73 G HN 0.871 nan 8.290 nan 0.000 0.502 74 N N -1.749 117.011 118.700 0.100 0.000 2.735 74 N HA -0.208 4.525 4.740 -0.011 0.000 0.248 74 N C 0.321 175.904 175.510 0.122 0.000 1.083 74 N CA 0.760 53.860 53.050 0.084 0.000 0.703 74 N CB -0.976 37.533 38.487 0.037 0.000 1.005 74 N HN 0.717 nan 8.380 nan 0.000 0.550 75 I N 1.311 122.007 120.570 0.209 0.000 2.416 75 I HA 0.042 4.206 4.170 -0.011 0.000 0.288 75 I C 1.846 178.224 176.117 0.435 0.000 1.051 75 I CA 0.299 61.759 61.300 0.267 0.000 1.375 75 I CB 1.329 39.452 38.000 0.205 0.000 1.407 75 I HN 0.259 nan 8.210 nan 0.000 0.516 76 T N -0.238 114.515 114.554 0.332 0.000 2.985 76 T HA 0.214 4.557 4.350 -0.011 0.000 0.254 76 T C -0.027 174.924 174.700 0.418 0.000 1.021 76 T CA -0.199 62.061 62.100 0.266 0.000 0.957 76 T CB 0.024 68.939 68.868 0.078 0.000 1.047 76 T HN 0.672 nan 8.240 nan 0.000 0.511 77 D N 0.891 121.573 120.400 0.471 0.000 2.665 77 D HA 0.527 5.161 4.640 -0.011 0.000 0.287 77 D C -1.006 175.515 176.300 0.369 0.000 1.266 77 D CA -1.070 53.164 54.000 0.391 0.000 0.830 77 D CB 0.712 41.590 40.800 0.130 0.000 1.356 77 D HN 0.318 nan 8.370 nan 0.000 0.437 78 F N -2.741 117.303 119.950 0.157 0.000 2.693 78 F HA 0.771 5.291 4.527 -0.012 0.000 0.309 78 F C -0.933 174.901 175.800 0.056 0.000 1.129 78 F CA -1.214 56.818 58.000 0.053 0.000 0.948 78 F CB 1.183 40.157 39.000 -0.043 0.000 1.315 78 F HN 0.132 nan 8.300 nan 0.000 0.447 79 R N 0.897 121.563 120.500 0.277 0.000 2.410 79 R HA 0.713 5.047 4.340 -0.011 0.000 0.288 79 R C -0.642 175.852 176.300 0.323 0.000 1.051 79 R CA -0.261 55.950 56.100 0.186 0.000 1.021 79 R CB 1.428 31.803 30.300 0.125 0.000 1.032 79 R HN 0.892 nan 8.270 nan 0.000 0.481 80 T N 0.443 115.132 114.554 0.224 0.000 2.932 80 T HA 0.230 4.573 4.350 -0.011 0.000 0.318 80 T C -0.874 173.873 174.700 0.078 0.000 1.265 80 T CA -0.570 61.672 62.100 0.236 0.000 1.036 80 T CB 1.122 70.267 68.868 0.462 0.000 1.209 80 T HN 0.515 nan 8.240 nan 0.000 0.484 81 S N 2.473 118.190 115.700 0.027 0.000 2.593 81 S HA 0.216 4.680 4.470 -0.011 0.000 0.300 81 S C 1.714 176.253 174.600 -0.101 0.000 1.267 81 S CA 0.337 58.517 58.200 -0.034 0.000 1.065 81 S CB 0.003 63.171 63.200 -0.053 0.000 0.807 81 S HN 0.939 nan 8.310 nan 0.000 0.499 82 A N 4.721 127.441 122.820 -0.167 0.000 2.131 82 A HA 0.085 4.399 4.320 -0.011 0.000 0.220 82 A C 2.221 179.678 177.584 -0.211 0.000 1.158 82 A CA 1.666 53.505 52.037 -0.330 0.000 0.665 82 A CB -0.893 17.728 19.000 -0.631 0.000 0.795 82 A HN 1.197 nan 8.150 nan 0.000 0.460 83 A N -0.494 122.241 122.820 -0.142 0.000 2.072 83 A HA 0.016 4.330 4.320 -0.011 0.000 0.216 83 A C 1.367 178.868 177.584 -0.137 0.000 1.156 83 A CA 1.203 53.171 52.037 -0.116 0.000 0.701 83 A CB -0.200 18.750 19.000 -0.085 0.000 0.816 83 A HN 0.371 nan 8.150 nan 0.000 0.458 84 D N -0.061 120.218 120.400 -0.201 0.000 2.363 84 D HA 0.134 4.767 4.640 -0.011 0.000 0.226 84 D C 0.670 176.764 176.300 -0.344 0.000 1.020 84 D CA 0.650 54.419 54.000 -0.385 0.000 0.892 84 D CB -0.030 40.398 40.800 -0.620 0.000 0.900 84 D HN 0.729 nan 8.370 nan 0.000 0.531 85 I N -5.142 115.372 120.570 -0.093 0.000 3.174 85 I HA 0.493 4.657 4.170 -0.011 0.000 0.313 85 I C -0.950 175.282 176.117 0.191 0.000 1.155 85 I CA -1.584 59.790 61.300 0.123 0.000 0.977 85 I CB 1.727 39.860 38.000 0.222 0.000 1.248 85 I HN -0.248 nan 8.210 nan 0.000 0.453 86 W N 3.540 124.942 121.300 0.170 0.000 2.216 86 W HA 0.571 5.228 4.660 -0.005 0.000 0.326 86 W C -0.372 176.192 176.519 0.075 0.000 1.319 86 W CA 0.592 58.027 57.345 0.150 0.000 1.213 86 W CB 1.005 30.650 29.460 0.308 0.000 1.171 86 W HN 0.767 nan 8.180 nan 0.000 0.557 87 T N 4.639 118.639 114.554 -0.923 0.000 2.906 87 T HA 0.588 4.931 4.350 -0.011 0.000 0.295 87 T C -2.682 170.886 174.700 -1.887 0.000 1.061 87 T CA -2.235 59.187 62.100 -1.130 0.000 1.000 87 T CB 1.713 70.283 68.868 -0.498 0.000 1.103 87 T HN 0.294 nan 8.240 nan 0.000 0.486 88 P HA 0.249 nan 4.420 nan 0.000 0.278 88 P C -0.378 176.700 177.300 -0.370 0.000 1.238 88 P CA -0.245 62.307 63.100 -0.913 0.000 0.794 88 P CB 0.561 31.992 31.700 -0.448 0.000 0.955 89 D N 2.514 122.856 120.400 -0.095 0.000 3.085 89 D HA 0.058 4.691 4.640 -0.011 0.000 0.243 89 D C 0.103 176.493 176.300 0.149 0.000 1.232 89 D CA -0.266 53.759 54.000 0.041 0.000 0.913 89 D CB -0.494 40.388 40.800 0.135 0.000 1.108 89 D HN 0.079 nan 8.370 nan 0.000 0.468 90 I N 1.234 121.882 120.570 0.129 0.000 2.533 90 I HA 0.135 4.298 4.170 -0.011 0.000 0.284 90 I C 0.520 176.804 176.117 0.279 0.000 1.109 90 I CA 0.248 61.683 61.300 0.225 0.000 1.412 90 I CB 0.453 38.575 38.000 0.204 0.000 1.396 90 I HN 0.024 nan 8.210 nan 0.000 0.543 91 T N 4.874 119.636 114.554 0.347 0.000 2.912 91 T HA 0.614 4.957 4.350 -0.011 0.000 0.299 91 T C -0.111 174.756 174.700 0.279 0.000 1.052 91 T CA -0.604 61.678 62.100 0.304 0.000 0.996 91 T CB 2.090 71.131 68.868 0.288 0.000 1.070 91 T HN 0.681 nan 8.240 nan 0.000 0.465 92 A N 1.283 124.163 122.820 0.100 0.000 2.401 92 A HA 0.451 4.765 4.320 -0.011 0.000 0.259 92 A C 0.456 178.044 177.584 0.007 0.000 1.103 92 A CA -0.306 51.556 52.037 -0.292 0.000 0.789 92 A CB -0.012 18.734 19.000 -0.422 0.000 1.035 92 A HN 1.059 nan 8.150 nan 0.000 0.491 93 Y N 2.313 122.544 120.300 -0.115 0.000 2.337 93 Y HA -0.048 4.497 4.550 -0.009 0.000 0.293 93 Y C 1.887 177.833 175.900 0.076 0.000 1.123 93 Y CA 1.925 60.068 58.100 0.071 0.000 1.201 93 Y CB 0.329 38.797 38.460 0.013 0.000 1.011 93 Y HN 0.627 nan 8.280 nan 0.000 0.545 94 S N -0.214 115.516 115.700 0.049 0.000 2.624 94 S HA 0.235 4.699 4.470 -0.011 0.000 0.246 94 S C 0.124 174.769 174.600 0.075 0.000 1.072 94 S CA -0.250 57.976 58.200 0.044 0.000 1.045 94 S CB -0.694 62.602 63.200 0.159 0.000 0.851 94 S HN 0.323 nan 8.310 nan 0.000 0.480 95 S N 1.415 117.132 115.700 0.029 0.000 2.579 95 S HA 0.292 4.755 4.470 -0.011 0.000 0.275 95 S C 0.974 175.588 174.600 0.022 0.000 1.345 95 S CA 0.301 58.537 58.200 0.060 0.000 1.031 95 S CB 0.792 64.010 63.200 0.029 0.000 0.892 95 S HN 0.615 nan 8.310 nan 0.000 0.529 96 T N -0.891 113.683 114.554 0.032 0.000 3.040 96 T HA 0.414 4.758 4.350 -0.011 0.000 0.266 96 T C 0.383 175.079 174.700 -0.006 0.000 1.005 96 T CA -0.534 61.566 62.100 0.000 0.000 0.906 96 T CB -0.201 68.663 68.868 -0.007 0.000 1.082 96 T HN 0.691 nan 8.240 nan 0.000 0.531 97 R N 0.826 121.328 120.500 0.004 0.000 2.663 97 R HA 0.494 4.827 4.340 -0.011 0.000 0.267 97 R C -3.198 173.100 176.300 -0.004 0.000 1.038 97 R CA -1.861 54.237 56.100 -0.003 0.000 0.886 97 R CB 1.359 31.665 30.300 0.009 0.000 1.249 97 R HN 0.041 nan 8.270 nan 0.000 0.463 98 P HA 0.028 nan 4.420 nan 0.000 0.268 98 P C -0.416 176.889 177.300 0.008 0.000 1.204 98 P CA -0.311 62.777 63.100 -0.019 0.000 0.768 98 P CB 0.480 32.163 31.700 -0.029 0.000 0.842 99 V N 3.922 123.850 119.914 0.024 0.000 2.788 99 V HA -0.080 4.034 4.120 -0.011 0.000 0.307 99 V C 0.744 176.847 176.094 0.015 0.000 1.069 99 V CA 0.641 62.968 62.300 0.045 0.000 1.173 99 V CB -0.125 31.745 31.823 0.079 0.000 0.925 99 V HN 0.522 nan 8.190 nan 0.000 0.492 100 Q N 2.837 122.639 119.800 0.004 0.000 2.325 100 Q HA 0.467 4.801 4.340 -0.011 0.000 0.262 100 Q C -0.953 175.028 176.000 -0.032 0.000 0.968 100 Q CA -0.583 55.213 55.803 -0.012 0.000 0.877 100 Q CB 2.142 30.873 28.738 -0.012 0.000 1.253 100 Q HN 0.610 nan 8.270 nan 0.000 0.448 101 V N 5.063 124.963 119.914 -0.023 0.000 2.461 101 V HA 0.090 4.204 4.120 -0.011 0.000 0.275 101 V C 0.731 176.803 176.094 -0.036 0.000 1.047 101 V CA 0.156 62.437 62.300 -0.031 0.000 0.955 101 V CB 0.828 32.649 31.823 -0.003 0.000 0.988 101 V HN 0.792 nan 8.190 nan 0.000 0.471 102 L N 4.010 125.199 121.223 -0.055 0.000 2.693 102 L HA 0.255 4.589 4.340 -0.011 0.000 0.235 102 L C 0.818 177.662 176.870 -0.043 0.000 1.127 102 L CA 0.218 55.030 54.840 -0.048 0.000 0.914 102 L CB 0.337 42.362 42.059 -0.056 0.000 1.193 102 L HN 0.773 nan 8.230 nan 0.000 0.502 103 S N -1.715 113.958 115.700 -0.046 0.000 2.632 103 S HA 0.680 5.144 4.470 -0.011 0.000 0.289 103 S C -2.858 171.736 174.600 -0.010 0.000 1.115 103 S CA -1.523 56.650 58.200 -0.045 0.000 0.889 103 S CB 1.836 64.982 63.200 -0.089 0.000 1.116 103 S HN -0.257 nan 8.310 nan 0.000 0.486 104 P HA 0.146 nan 4.420 nan 0.000 0.266 104 P C -0.928 176.441 177.300 0.115 0.000 1.193 104 P CA 0.078 63.205 63.100 0.044 0.000 0.770 104 P CB 0.081 31.801 31.700 0.033 0.000 0.836 105 Q N 2.011 121.902 119.800 0.151 0.000 2.901 105 Q HA 0.404 4.737 4.340 -0.011 0.000 0.265 105 Q C -0.452 175.663 176.000 0.190 0.000 1.263 105 Q CA 0.009 55.984 55.803 0.286 0.000 1.088 105 Q CB -0.137 28.715 28.738 0.190 0.000 1.339 105 Q HN 0.422 nan 8.270 nan 0.000 0.546 106 I N 0.629 121.363 120.570 0.274 0.000 2.533 106 I HA 0.670 4.834 4.170 -0.011 0.000 0.290 106 I C -0.506 175.731 176.117 0.200 0.000 1.056 106 I CA -0.910 60.472 61.300 0.136 0.000 1.057 106 I CB 1.981 40.041 38.000 0.101 0.000 1.240 106 I HN 0.297 nan 8.210 nan 0.000 0.423 107 A N 5.398 128.246 122.820 0.047 0.000 2.346 107 A HA 0.919 5.232 4.320 -0.011 0.000 0.313 107 A C -1.008 176.565 177.584 -0.018 0.000 1.140 107 A CA -0.620 51.442 52.037 0.041 0.000 0.826 107 A CB 1.736 20.657 19.000 -0.131 0.000 1.332 107 A HN 0.405 nan 8.150 nan 0.000 0.457 108 V N 0.996 120.862 119.914 -0.079 0.000 2.448 108 V HA 0.443 4.556 4.120 -0.011 0.000 0.295 108 V C -0.544 175.389 176.094 -0.270 0.000 1.025 108 V CA -0.479 61.733 62.300 -0.147 0.000 0.859 108 V CB 1.392 33.161 31.823 -0.091 0.000 0.988 108 V HN 0.617 nan 8.190 nan 0.000 0.431 109 V N 4.120 123.771 119.914 -0.439 0.000 2.394 109 V HA 0.498 4.611 4.120 -0.011 0.000 0.282 109 V C 0.411 176.335 176.094 -0.283 0.000 1.031 109 V CA -0.233 61.791 62.300 -0.460 0.000 0.881 109 V CB 1.801 33.198 31.823 -0.711 0.000 0.982 109 V HN 0.941 nan 8.190 nan 0.000 0.451 110 T N 2.468 116.889 114.554 -0.222 0.000 2.943 110 T HA 0.290 4.634 4.350 -0.011 0.000 0.284 110 T C 1.180 175.498 174.700 -0.636 0.000 1.015 110 T CA -0.059 61.892 62.100 -0.248 0.000 1.042 110 T CB 1.107 69.804 68.868 -0.286 0.000 1.055 110 T HN 0.980 nan 8.240 nan 0.000 0.500 111 H N 0.517 118.928 119.070 -1.099 0.000 2.489 111 H HA -0.066 4.483 4.556 -0.011 0.000 0.293 111 H C 1.360 176.124 175.328 -0.941 0.000 1.066 111 H CA 1.671 56.545 56.048 -1.956 0.000 1.305 111 H CB -0.152 28.642 29.762 -1.614 0.000 1.386 111 H HN 0.543 nan 8.280 nan 0.000 0.551 112 D N -0.043 119.713 120.400 -1.073 0.000 2.352 112 D HA 0.050 4.684 4.640 -0.011 0.000 0.232 112 D C 1.645 177.721 176.300 -0.374 0.000 1.055 112 D CA 0.571 54.199 54.000 -0.621 0.000 0.891 112 D CB -0.489 39.965 40.800 -0.577 0.000 0.897 112 D HN 0.693 nan 8.370 nan 0.000 0.529 113 G N 0.313 108.904 108.800 -0.348 0.000 2.176 113 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.253 113 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.253 113 G C 0.359 175.130 174.900 -0.215 0.000 0.979 113 G CA 0.385 45.370 45.100 -0.191 0.000 0.641 113 G HN 0.799 nan 8.290 nan 0.000 0.530 114 S N -0.613 114.918 115.700 -0.282 0.000 2.580 114 S HA 0.726 5.189 4.470 -0.011 0.000 0.274 114 S C -0.017 174.349 174.600 -0.390 0.000 1.329 114 S CA -0.109 57.907 58.200 -0.307 0.000 1.036 114 S CB 2.637 65.674 63.200 -0.272 0.000 0.919 114 S HN 1.130 nan 8.310 nan 0.000 0.515 115 V N 3.540 123.095 119.914 -0.599 0.000 2.656 115 V HA 0.589 4.703 4.120 -0.011 0.000 0.307 115 V C -0.357 175.290 176.094 -0.745 0.000 1.051 115 V CA -0.730 61.115 62.300 -0.758 0.000 0.893 115 V CB 1.705 32.816 31.823 -1.187 0.000 0.999 115 V HN 1.043 nan 8.190 nan 0.000 0.426 116 M N 4.748 124.080 119.600 -0.447 0.000 2.393 116 M HA 0.767 5.241 4.480 -0.011 0.000 0.316 116 M C -2.211 174.065 176.300 -0.041 0.000 1.087 116 M CA -0.525 54.627 55.300 -0.247 0.000 0.937 116 M CB 2.065 34.579 32.600 -0.143 0.000 1.668 116 M HN 0.647 nan 8.290 nan 0.000 0.438 117 F N 6.167 126.045 119.950 -0.119 0.000 2.588 117 F HA 0.589 5.107 4.527 -0.016 0.000 0.318 117 F C -1.834 173.978 175.800 0.020 0.000 1.155 117 F CA -1.116 56.883 58.000 -0.002 0.000 0.967 117 F CB 1.398 40.492 39.000 0.157 0.000 1.236 117 F HN 0.493 nan 8.300 nan 0.000 0.455 118 I N 8.060 128.426 120.570 -0.339 0.000 2.862 118 I HA 0.244 4.408 4.170 -0.011 0.000 0.285 118 I C -2.535 173.300 176.117 -0.470 0.000 1.339 118 I CA -1.520 59.575 61.300 -0.341 0.000 1.002 118 I CB 1.002 38.883 38.000 -0.197 0.000 1.618 118 I HN 0.280 nan 8.210 nan 0.000 0.593 119 P HA 0.290 nan 4.420 nan 0.000 0.280 119 P C -0.372 176.808 177.300 -0.200 0.000 1.244 119 P CA -0.100 62.712 63.100 -0.480 0.000 0.784 119 P CB 1.736 33.095 31.700 -0.569 0.000 0.913 120 A N 3.864 126.603 122.820 -0.136 0.000 2.310 120 A HA 0.492 4.805 4.320 -0.011 0.000 0.299 120 A C -0.110 177.370 177.584 -0.174 0.000 1.147 120 A CA -0.323 51.672 52.037 -0.069 0.000 0.818 120 A CB 0.479 19.487 19.000 0.012 0.000 1.096 120 A HN 0.601 nan 8.150 nan 0.000 0.495 121 Q N 0.522 120.111 119.800 -0.352 0.000 2.379 121 Q HA 0.454 4.787 4.340 -0.011 0.000 0.278 121 Q C -0.881 174.886 176.000 -0.388 0.000 1.068 121 Q CA -0.778 54.802 55.803 -0.371 0.000 0.816 121 Q CB 2.897 31.361 28.738 -0.458 0.000 1.387 121 Q HN 0.774 nan 8.270 nan 0.000 0.413 122 R N 1.727 122.126 120.500 -0.169 0.000 2.346 122 R HA 0.587 4.921 4.340 -0.011 0.000 0.311 122 R C -1.628 174.694 176.300 0.037 0.000 0.983 122 R CA -0.604 55.459 56.100 -0.062 0.000 0.880 122 R CB 0.833 31.122 30.300 -0.018 0.000 1.100 122 R HN 0.536 nan 8.270 nan 0.000 0.453 123 L N 2.586 123.909 121.223 0.167 0.000 2.409 123 L HA 0.424 4.758 4.340 -0.011 0.000 0.272 123 L C -1.279 175.754 176.870 0.271 0.000 0.980 123 L CA -0.020 54.976 54.840 0.260 0.000 0.826 123 L CB 2.407 44.743 42.059 0.460 0.000 1.268 123 L HN 0.503 nan 8.230 nan 0.000 0.407 124 S N 5.236 121.052 115.700 0.193 0.000 2.457 124 S HA 0.762 5.226 4.470 -0.011 0.000 0.289 124 S C -0.716 174.012 174.600 0.214 0.000 1.163 124 S CA -0.310 57.982 58.200 0.153 0.000 1.078 124 S CB 0.375 63.608 63.200 0.054 0.000 0.987 124 S HN 0.524 nan 8.310 nan 0.000 0.482 125 F N 0.082 120.035 119.950 0.004 0.000 2.664 125 F HA 0.698 5.217 4.527 -0.014 0.000 0.317 125 F C -0.879 174.914 175.800 -0.012 0.000 1.108 125 F CA -1.664 56.327 58.000 -0.014 0.000 0.957 125 F CB 0.974 39.955 39.000 -0.031 0.000 1.365 125 F HN 0.270 nan 8.300 nan 0.000 0.475 126 M N 2.941 122.527 119.600 -0.025 0.000 2.227 126 M HA 0.388 4.862 4.480 -0.011 0.000 0.349 126 M C -0.819 175.347 176.300 -0.224 0.000 1.443 126 M CA -0.027 55.206 55.300 -0.112 0.000 1.110 126 M CB 0.643 33.257 32.600 0.023 0.000 1.773 126 M HN 0.729 nan 8.290 nan 0.000 0.463 127 c N 3.780 122.202 118.600 -0.295 0.000 3.018 127 c HA 0.254 4.817 4.570 -0.011 0.000 0.413 127 c C -1.357 172.659 174.090 -0.122 0.000 1.015 127 c CA -0.999 55.185 56.329 -0.242 0.000 1.233 127 c CB 1.042 43.202 42.510 -0.582 0.000 1.630 127 c HN 0.899 nan 8.230 nan 0.000 0.532 128 D N 7.034 127.410 120.400 -0.039 0.000 2.365 128 D HA 0.358 4.991 4.640 -0.011 0.000 0.237 128 D C -1.124 175.168 176.300 -0.013 0.000 1.190 128 D CA -1.809 52.176 54.000 -0.026 0.000 0.867 128 D CB 1.411 42.201 40.800 -0.016 0.000 1.050 128 D HN 0.537 nan 8.370 nan 0.000 0.491 129 P HA 0.013 nan 4.420 nan 0.000 0.253 129 P C -0.171 177.078 177.300 -0.084 0.000 1.281 129 P CA -0.164 62.922 63.100 -0.023 0.000 0.792 129 P CB -0.235 31.482 31.700 0.028 0.000 1.193 130 T N 0.948 115.465 114.554 -0.061 0.000 2.871 130 T HA 0.289 4.633 4.350 -0.011 0.000 0.296 130 T C 1.483 176.129 174.700 -0.090 0.000 0.998 130 T CA 1.442 63.508 62.100 -0.057 0.000 1.162 130 T CB -0.230 68.615 68.868 -0.038 0.000 0.947 130 T HN 0.385 nan 8.240 nan 0.000 0.536 131 G N 2.201 110.954 108.800 -0.078 0.000 2.157 131 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.239 131 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.239 131 G C 0.999 175.821 174.900 -0.129 0.000 0.982 131 G CA 0.103 45.149 45.100 -0.091 0.000 0.650 131 G HN 0.684 nan 8.290 nan 0.000 0.527 132 V N 1.652 121.477 119.914 -0.148 0.000 2.759 132 V HA 0.006 4.119 4.120 -0.011 0.000 0.256 132 V C 1.921 178.006 176.094 -0.015 0.000 1.080 132 V CA 2.574 64.783 62.300 -0.153 0.000 1.101 132 V CB -0.101 31.657 31.823 -0.109 0.000 0.698 132 V HN 0.658 nan 8.190 nan 0.000 0.477 133 D N -0.217 120.181 120.400 -0.002 0.000 2.561 133 D HA 0.101 4.734 4.640 -0.011 0.000 0.232 133 D C 0.438 176.735 176.300 -0.005 0.000 1.198 133 D CA 0.480 54.488 54.000 0.014 0.000 0.826 133 D CB 0.033 40.846 40.800 0.022 0.000 0.992 133 D HN 0.566 nan 8.370 nan 0.000 0.490 134 S N -1.601 114.085 115.700 -0.022 0.000 2.671 134 S HA 0.296 4.760 4.470 -0.011 0.000 0.299 134 S C 0.829 175.414 174.600 -0.024 0.000 1.116 134 S CA -0.825 57.361 58.200 -0.024 0.000 0.912 134 S CB 2.633 65.813 63.200 -0.034 0.000 1.130 134 S HN -0.030 nan 8.310 nan 0.000 0.501 135 E N 0.050 120.239 120.200 -0.019 0.000 2.204 135 E HA -0.144 4.200 4.350 -0.011 0.000 0.194 135 E C 0.956 177.541 176.600 -0.025 0.000 0.989 135 E CA 1.038 57.428 56.400 -0.016 0.000 0.824 135 E CB -0.004 29.689 29.700 -0.012 0.000 0.756 135 E HN 0.659 nan 8.360 nan 0.000 0.477 136 E N -0.428 119.752 120.200 -0.034 0.000 2.216 136 E HA 0.084 4.428 4.350 -0.011 0.000 0.192 136 E C 0.760 177.319 176.600 -0.069 0.000 0.988 136 E CA 0.723 57.097 56.400 -0.043 0.000 0.834 136 E CB 0.078 29.753 29.700 -0.041 0.000 0.772 136 E HN 0.396 nan 8.360 nan 0.000 0.479 137 G N -0.221 108.523 108.800 -0.093 0.000 2.725 137 G HA2 -0.004 3.950 3.960 -0.011 0.000 0.220 137 G HA3 -0.004 3.950 3.960 -0.011 0.000 0.220 137 G C -0.205 174.542 174.900 -0.255 0.000 1.357 137 G CA -0.507 44.489 45.100 -0.172 0.000 0.866 137 G HN 0.537 nan 8.290 nan 0.000 0.548 138 A N -1.102 121.417 122.820 -0.502 0.000 2.311 138 A HA 0.964 5.278 4.320 -0.011 0.000 0.334 138 A C 0.227 177.578 177.584 -0.389 0.000 1.139 138 A CA 0.598 52.320 52.037 -0.525 0.000 0.830 138 A CB 1.641 20.161 19.000 -0.800 0.000 1.234 138 A HN 1.691 nan 8.150 nan 0.000 0.483 139 T N 0.292 114.767 114.554 -0.130 0.000 2.848 139 T HA 0.586 4.929 4.350 -0.011 0.000 0.285 139 T C -0.864 173.922 174.700 0.144 0.000 0.995 139 T CA -0.257 61.870 62.100 0.045 0.000 0.970 139 T CB 0.846 69.726 68.868 0.021 0.000 0.976 139 T HN 0.774 nan 8.240 nan 0.000 0.441 140 c N 1.856 120.608 118.600 0.254 0.000 3.171 140 c HA 1.000 5.564 4.570 -0.011 0.000 0.308 140 c C -0.458 173.763 174.090 0.219 0.000 1.334 140 c CA -0.719 55.774 56.329 0.273 0.000 1.473 140 c CB 1.482 44.233 42.510 0.401 0.000 1.866 140 c HN 1.122 nan 8.230 nan 0.000 0.465 141 A N 0.580 123.527 122.820 0.212 0.000 2.515 141 A HA 0.892 5.206 4.320 -0.011 0.000 0.298 141 A C -1.546 176.044 177.584 0.010 0.000 1.059 141 A CA -0.476 51.599 52.037 0.063 0.000 0.698 141 A CB 1.664 20.687 19.000 0.039 0.000 1.289 141 A HN 1.586 nan 8.150 nan 0.000 0.404 142 V N 2.633 122.422 119.914 -0.209 0.000 2.777 142 V HA 0.659 4.773 4.120 -0.011 0.000 0.306 142 V C -1.046 174.850 176.094 -0.331 0.000 1.112 142 V CA -0.686 61.411 62.300 -0.338 0.000 0.917 142 V CB 1.986 33.329 31.823 -0.799 0.000 1.018 142 V HN 1.084 nan 8.190 nan 0.000 0.426 143 K N 5.222 125.466 120.400 -0.260 0.000 2.123 143 K HA 0.756 5.070 4.320 -0.011 0.000 0.259 143 K C -1.530 174.918 176.600 -0.254 0.000 0.960 143 K CA -0.524 55.683 56.287 -0.133 0.000 0.872 143 K CB 1.939 34.416 32.500 -0.038 0.000 1.079 143 K HN 0.418 nan 8.250 nan 0.000 0.440 144 F N 0.154 120.149 119.950 0.074 0.000 2.520 144 F HA 0.665 5.184 4.527 -0.014 0.000 0.322 144 F C 0.472 176.379 175.800 0.178 0.000 1.103 144 F CA -0.243 57.854 58.000 0.163 0.000 0.926 144 F CB 2.831 41.990 39.000 0.266 0.000 1.154 144 F HN 0.888 nan 8.300 nan 0.000 0.453 145 G N 0.266 109.280 108.800 0.357 0.000 2.506 145 G HA2 0.379 4.333 3.960 -0.011 0.000 0.292 145 G HA3 0.379 4.333 3.960 -0.011 0.000 0.292 145 G C -1.679 173.400 174.900 0.297 0.000 1.425 145 G CA -0.911 44.358 45.100 0.282 0.000 0.788 145 G HN 0.581 nan 8.290 nan 0.000 0.490 146 S N -0.157 115.718 115.700 0.291 0.000 2.533 146 S HA 0.107 4.571 4.470 -0.011 0.000 0.282 146 S C 1.061 175.864 174.600 0.339 0.000 1.304 146 S CA -0.161 58.244 58.200 0.341 0.000 1.063 146 S CB 0.178 63.613 63.200 0.392 0.000 0.881 146 S HN 0.563 nan 8.310 nan 0.000 0.493 147 W N 4.737 126.115 121.300 0.129 0.000 2.409 147 W HA -0.066 4.595 4.660 0.001 0.000 0.299 147 W C 1.430 177.970 176.519 0.035 0.000 1.203 147 W CA 1.808 59.170 57.345 0.027 0.000 1.298 147 W CB -0.082 29.374 29.460 -0.007 0.000 1.127 147 W HN 0.734 nan 8.180 nan 0.000 0.528 148 V N -3.190 116.842 119.914 0.196 0.000 3.605 148 V HA 0.227 4.340 4.120 -0.011 0.000 0.284 148 V C -0.566 175.519 176.094 -0.016 0.000 1.386 148 V CA -0.093 62.222 62.300 0.026 0.000 1.053 148 V CB -0.904 30.853 31.823 -0.110 0.000 0.857 148 V HN -0.035 nan 8.190 nan 0.000 0.436 149 Y N 2.588 123.057 120.300 0.281 0.000 2.328 149 Y HA 0.699 5.242 4.550 -0.012 0.000 0.337 149 Y C 1.087 176.833 175.900 -0.256 0.000 1.008 149 Y CA -0.267 57.885 58.100 0.087 0.000 1.129 149 Y CB 1.551 40.072 38.460 0.103 0.000 1.185 149 Y HN 0.303 nan 8.280 nan 0.000 0.476 150 S N 0.903 116.337 115.700 -0.442 0.000 2.641 150 S HA 0.257 4.721 4.470 -0.011 0.000 0.261 150 S C 1.580 175.990 174.600 -0.317 0.000 1.257 150 S CA -0.226 57.393 58.200 -0.969 0.000 0.983 150 S CB 0.892 63.755 63.200 -0.563 0.000 0.990 150 S HN 0.920 nan 8.310 nan 0.000 0.572 151 G N -0.427 108.210 108.800 -0.273 0.000 2.501 151 G HA2 -0.082 3.871 3.960 -0.011 0.000 0.220 151 G HA3 -0.082 3.871 3.960 -0.011 0.000 0.220 151 G C 0.776 175.551 174.900 -0.208 0.000 1.114 151 G CA 0.329 45.313 45.100 -0.193 0.000 0.757 151 G HN 0.646 nan 8.290 nan 0.000 0.559 152 F N 0.287 120.177 119.950 -0.100 0.000 2.407 152 F HA 0.166 4.686 4.527 -0.011 0.000 0.299 152 F C 2.553 178.325 175.800 -0.046 0.000 1.097 152 F CA 1.137 59.103 58.000 -0.057 0.000 1.422 152 F CB 0.305 39.280 39.000 -0.043 0.000 1.067 152 F HN 0.168 nan 8.300 nan 0.000 0.539 153 E N -0.455 119.811 120.200 0.110 0.000 2.228 153 E HA 0.267 4.610 4.350 -0.011 0.000 0.197 153 E C 0.165 176.732 176.600 -0.055 0.000 0.909 153 E CA 0.425 56.849 56.400 0.041 0.000 0.911 153 E CB 0.635 30.423 29.700 0.146 0.000 0.887 153 E HN 0.095 nan 8.360 nan 0.000 0.481 154 I N 1.379 121.937 120.570 -0.019 0.000 2.436 154 I HA 0.264 4.428 4.170 -0.011 0.000 0.289 154 I C -1.033 175.085 176.117 0.000 0.000 1.010 154 I CA -0.906 60.387 61.300 -0.012 0.000 1.098 154 I CB 1.825 39.853 38.000 0.047 0.000 1.266 154 I HN -0.034 nan 8.210 nan 0.000 0.434 155 D N 6.422 126.822 120.400 0.000 0.000 2.181 155 D HA 0.600 5.233 4.640 -0.011 0.000 0.248 155 D C -1.047 175.276 176.300 0.038 0.000 1.020 155 D CA -0.164 53.836 54.000 -0.000 0.000 0.891 155 D CB 1.498 42.285 40.800 -0.021 0.000 1.187 155 D HN 0.280 nan 8.370 nan 0.000 0.443 156 L N 2.526 123.776 121.223 0.045 0.000 2.334 156 L HA 0.561 4.894 4.340 -0.011 0.000 0.276 156 L C -0.115 176.786 176.870 0.051 0.000 1.014 156 L CA -0.922 53.959 54.840 0.068 0.000 0.815 156 L CB 1.664 43.780 42.059 0.096 0.000 1.268 156 L HN 0.465 nan 8.230 nan 0.000 0.428 157 K N -0.136 120.296 120.400 0.054 0.000 2.509 157 K HA 0.768 5.082 4.320 -0.011 0.000 0.266 157 K C -0.841 175.783 176.600 0.040 0.000 0.987 157 K CA -0.814 55.498 56.287 0.041 0.000 0.868 157 K CB 2.070 34.586 32.500 0.028 0.000 1.421 157 K HN 0.517 nan 8.250 nan 0.000 0.444 158 T N -2.149 112.426 114.554 0.035 0.000 2.932 158 T HA 0.331 4.674 4.350 -0.011 0.000 0.289 158 T C -0.255 174.456 174.700 0.019 0.000 1.039 158 T CA -0.692 61.425 62.100 0.029 0.000 1.024 158 T CB 1.433 70.327 68.868 0.044 0.000 1.090 158 T HN 0.516 nan 8.240 nan 0.000 0.496 159 D N 0.351 120.758 120.400 0.012 0.000 2.271 159 D HA 0.155 4.789 4.640 -0.011 0.000 0.206 159 D C 0.762 177.069 176.300 0.011 0.000 0.967 159 D CA 0.974 54.979 54.000 0.008 0.000 0.867 159 D CB 0.543 41.344 40.800 0.002 0.000 0.960 159 D HN 0.704 nan 8.370 nan 0.000 0.509 160 T N -0.311 114.253 114.554 0.017 0.000 2.868 160 T HA 0.199 4.542 4.350 -0.011 0.000 0.306 160 T C -0.891 173.825 174.700 0.027 0.000 1.224 160 T CA -0.733 61.378 62.100 0.018 0.000 1.012 160 T CB 1.764 70.642 68.868 0.017 0.000 1.221 160 T HN -0.173 nan 8.240 nan 0.000 0.499 161 D N 1.457 121.871 120.400 0.023 0.000 2.339 161 D HA 0.088 4.721 4.640 -0.011 0.000 0.217 161 D C 0.149 176.464 176.300 0.024 0.000 1.050 161 D CA 0.089 54.105 54.000 0.027 0.000 0.856 161 D CB 0.226 41.038 40.800 0.019 0.000 0.922 161 D HN 0.276 nan 8.370 nan 0.000 0.518 162 Q N 0.969 120.782 119.800 0.022 0.000 2.303 162 Q HA 0.303 4.636 4.340 -0.011 0.000 0.257 162 Q C -0.230 175.786 176.000 0.026 0.000 0.941 162 Q CA -0.699 55.114 55.803 0.017 0.000 0.931 162 Q CB 2.317 31.063 28.738 0.013 0.000 1.215 162 Q HN 0.021 nan 8.270 nan 0.000 0.437 163 V N 2.711 122.638 119.914 0.022 0.000 2.655 163 V HA -0.056 4.058 4.120 -0.011 0.000 0.300 163 V C 0.581 176.688 176.094 0.021 0.000 1.044 163 V CA -0.156 62.163 62.300 0.032 0.000 1.095 163 V CB 0.785 32.609 31.823 0.002 0.000 0.952 163 V HN 0.624 nan 8.190 nan 0.000 0.485 164 D N 4.249 124.666 120.400 0.028 0.000 2.358 164 D HA 0.131 4.765 4.640 -0.011 0.000 0.258 164 D C 0.458 176.773 176.300 0.024 0.000 1.223 164 D CA 0.249 54.263 54.000 0.024 0.000 0.886 164 D CB 0.886 41.702 40.800 0.027 0.000 1.120 164 D HN 0.470 nan 8.370 nan 0.000 0.482 165 L N 2.842 124.085 121.223 0.032 0.000 2.728 165 L HA 0.020 4.354 4.340 -0.011 0.000 0.238 165 L C 2.045 178.972 176.870 0.095 0.000 1.143 165 L CA -0.080 54.794 54.840 0.057 0.000 0.937 165 L CB 0.108 42.167 42.059 0.000 0.000 1.225 165 L HN 0.321 nan 8.230 nan 0.000 0.507 166 S N -2.030 113.715 115.700 0.075 0.000 2.474 166 S HA -0.050 4.413 4.470 -0.011 0.000 0.235 166 S C 1.445 176.105 174.600 0.100 0.000 0.997 166 S CA 0.635 58.883 58.200 0.080 0.000 0.949 166 S CB -0.030 63.208 63.200 0.065 0.000 0.766 166 S HN 0.263 nan 8.310 nan 0.000 0.517 167 S N 0.339 116.105 115.700 0.109 0.000 2.601 167 S HA 0.336 4.800 4.470 -0.011 0.000 0.244 167 S C -0.417 174.262 174.600 0.132 0.000 1.001 167 S CA -0.731 57.537 58.200 0.113 0.000 0.984 167 S CB -0.216 63.048 63.200 0.108 0.000 0.842 167 S HN 0.619 nan 8.310 nan 0.000 0.474 168 Y N 2.572 122.904 120.300 0.054 0.000 2.442 168 Y HA 0.205 4.748 4.550 -0.011 0.000 0.330 168 Y C 0.056 176.035 175.900 0.131 0.000 1.129 168 Y CA -0.892 57.255 58.100 0.078 0.000 1.365 168 Y CB 0.159 38.653 38.460 0.055 0.000 1.233 168 Y HN 0.317 nan 8.280 nan 0.000 0.529 169 Y N 6.282 126.231 120.300 -0.585 0.000 2.677 169 Y HA 0.207 4.752 4.550 -0.009 0.000 0.335 169 Y C 0.906 176.700 175.900 -0.176 0.000 1.162 169 Y CA -0.400 57.499 58.100 -0.335 0.000 1.483 169 Y CB 0.496 38.745 38.460 -0.352 0.000 1.209 169 Y HN 0.784 nan 8.280 nan 0.000 0.528 170 A N 3.590 126.217 122.820 -0.322 0.000 2.121 170 A HA -0.056 4.257 4.320 -0.011 0.000 0.218 170 A C 1.609 178.926 177.584 -0.445 0.000 1.154 170 A CA 1.481 53.370 52.037 -0.247 0.000 0.679 170 A CB -0.263 18.672 19.000 -0.108 0.000 0.795 170 A HN 0.622 nan 8.150 nan 0.000 0.458 171 S N -0.227 114.842 115.700 -1.051 0.000 2.588 171 S HA 0.233 4.696 4.470 -0.011 0.000 0.245 171 S C 0.474 174.673 174.600 -0.669 0.000 1.021 171 S CA -0.071 57.672 58.200 -0.761 0.000 1.006 171 S CB -0.033 62.849 63.200 -0.531 0.000 0.830 171 S HN 0.493 nan 8.310 nan 0.000 0.468 172 S N 1.689 117.060 115.700 -0.548 0.000 2.576 172 S HA 0.119 4.582 4.470 -0.011 0.000 0.272 172 S C 1.402 175.972 174.600 -0.049 0.000 1.352 172 S CA -0.209 57.961 58.200 -0.051 0.000 1.021 172 S CB 0.427 63.666 63.200 0.064 0.000 0.887 172 S HN 0.210 nan 8.310 nan 0.000 0.542 173 K N 1.662 122.009 120.400 -0.088 0.000 2.283 173 K HA -0.016 4.297 4.320 -0.011 0.000 0.202 173 K C -0.454 175.828 176.600 -0.531 0.000 1.048 173 K CA 1.105 57.168 56.287 -0.373 0.000 0.948 173 K CB -0.239 31.909 32.500 -0.586 0.000 0.742 173 K HN 0.640 nan 8.250 nan 0.000 0.458 174 Y N 1.259 121.674 120.300 0.192 0.000 2.361 174 Y HA 0.186 4.728 4.550 -0.012 0.000 0.337 174 Y C 0.111 176.182 175.900 0.285 0.000 0.965 174 Y CA -1.621 56.632 58.100 0.255 0.000 1.091 174 Y CB 1.270 39.929 38.460 0.332 0.000 1.182 174 Y HN -0.011 nan 8.280 nan 0.000 0.450 175 E N 2.855 123.249 120.200 0.324 0.000 2.266 175 E HA 0.475 4.819 4.350 -0.011 0.000 0.277 175 E C -0.937 175.725 176.600 0.103 0.000 1.018 175 E CA -0.771 55.742 56.400 0.189 0.000 0.840 175 E CB 1.346 31.112 29.700 0.110 0.000 1.082 175 E HN 0.361 nan 8.360 nan 0.000 0.395 176 I N 4.303 124.796 120.570 -0.128 0.000 2.352 176 I HA 0.023 4.186 4.170 -0.011 0.000 0.290 176 I C 1.086 177.168 176.117 -0.059 0.000 1.036 176 I CA -0.272 60.935 61.300 -0.155 0.000 1.336 176 I CB 0.581 38.320 38.000 -0.435 0.000 1.407 176 I HN 0.807 nan 8.210 nan 0.000 0.497 177 L N 4.398 125.624 121.223 0.005 0.000 2.145 177 L HA 0.032 4.366 4.340 -0.011 0.000 0.201 177 L C 0.823 177.686 176.870 -0.011 0.000 1.075 177 L CA 0.740 55.581 54.840 0.001 0.000 0.773 177 L CB -0.211 41.855 42.059 0.012 0.000 0.936 177 L HN 0.797 nan 8.230 nan 0.000 0.451 178 S N -1.310 114.388 115.700 -0.004 0.000 2.565 178 S HA 0.794 5.258 4.470 -0.011 0.000 0.269 178 S C -1.052 173.539 174.600 -0.016 0.000 1.153 178 S CA -0.416 57.776 58.200 -0.013 0.000 0.835 178 S CB 2.518 65.716 63.200 -0.003 0.000 1.122 178 S HN 0.115 nan 8.310 nan 0.000 0.462 179 A N 1.433 124.237 122.820 -0.027 0.000 2.466 179 A HA 0.811 5.125 4.320 -0.011 0.000 0.284 179 A C -0.301 177.267 177.584 -0.027 0.000 1.049 179 A CA -0.294 51.721 52.037 -0.036 0.000 0.760 179 A CB 0.990 19.952 19.000 -0.062 0.000 1.274 179 A HN 1.745 nan 8.150 nan 0.000 0.412 180 T N -0.145 114.393 114.554 -0.027 0.000 2.907 180 T HA 0.764 5.107 4.350 -0.011 0.000 0.292 180 T C -0.761 173.929 174.700 -0.017 0.000 1.043 180 T CA -0.682 61.411 62.100 -0.012 0.000 1.003 180 T CB 1.679 70.544 68.868 -0.004 0.000 1.084 180 T HN 0.950 nan 8.240 nan 0.000 0.483 181 Q N 0.753 120.563 119.800 0.016 0.000 2.309 181 Q HA 0.623 4.957 4.340 -0.011 0.000 0.270 181 Q C -1.499 174.534 176.000 0.055 0.000 1.023 181 Q CA -0.884 54.946 55.803 0.045 0.000 0.758 181 Q CB 1.767 30.587 28.738 0.136 0.000 1.247 181 Q HN 0.629 nan 8.270 nan 0.000 0.455 182 T N 2.083 116.667 114.554 0.050 0.000 2.879 182 T HA 0.358 4.701 4.350 -0.011 0.000 0.290 182 T C -0.658 174.073 174.700 0.052 0.000 0.993 182 T CA -0.731 61.394 62.100 0.041 0.000 0.975 182 T CB 1.559 70.440 68.868 0.021 0.000 0.981 182 T HN 0.564 nan 8.240 nan 0.000 0.439 183 R N 2.728 123.258 120.500 0.050 0.000 2.489 183 R HA 0.240 4.573 4.340 -0.011 0.000 0.287 183 R C -0.414 175.905 176.300 0.030 0.000 1.053 183 R CA 0.277 56.407 56.100 0.050 0.000 1.036 183 R CB 0.428 30.752 30.300 0.039 0.000 0.966 183 R HN 0.660 nan 8.270 nan 0.000 0.432 184 Q N 1.986 121.806 119.800 0.033 0.000 2.528 184 Q HA 0.522 4.855 4.340 -0.011 0.000 0.289 184 Q C -1.427 174.577 176.000 0.008 0.000 1.091 184 Q CA -1.189 54.620 55.803 0.011 0.000 0.797 184 Q CB 2.876 31.616 28.738 0.003 0.000 1.466 184 Q HN 0.349 nan 8.270 nan 0.000 0.436 185 V N 1.031 120.933 119.914 -0.021 0.000 2.588 185 V HA 0.506 4.620 4.120 -0.011 0.000 0.304 185 V C -0.858 175.186 176.094 -0.084 0.000 1.042 185 V CA -0.652 61.623 62.300 -0.042 0.000 0.877 185 V CB 1.780 33.559 31.823 -0.074 0.000 0.996 185 V HN 0.709 nan 8.190 nan 0.000 0.425 186 Q N 1.153 120.895 119.800 -0.097 0.000 2.418 186 Q HA 0.541 4.874 4.340 -0.011 0.000 0.282 186 Q C -1.546 174.271 176.000 -0.305 0.000 1.044 186 Q CA -0.837 54.832 55.803 -0.224 0.000 0.813 186 Q CB 2.998 31.555 28.738 -0.301 0.000 1.428 186 Q HN 0.860 nan 8.270 nan 0.000 0.402 187 H N -0.196 118.711 119.070 -0.273 0.000 2.483 187 H HA 0.497 5.046 4.556 -0.011 0.000 0.338 187 H C -1.243 173.733 175.328 -0.586 0.000 1.152 187 H CA 0.002 55.929 56.048 -0.201 0.000 1.264 187 H CB 0.849 30.555 29.762 -0.093 0.000 1.510 187 H HN 0.400 nan 8.280 nan 0.000 0.530 188 Y N -0.451 119.918 120.300 0.115 0.000 2.536 188 Y HA 0.141 4.685 4.550 -0.009 0.000 0.347 188 Y C 1.265 177.168 175.900 0.005 0.000 1.000 188 Y CA -0.760 57.326 58.100 -0.023 0.000 1.051 188 Y CB 2.113 40.446 38.460 -0.212 0.000 1.259 188 Y HN 0.640 nan 8.280 nan 0.000 0.468 189 S N 0.173 115.942 115.700 0.115 0.000 2.370 189 S HA -0.257 4.207 4.470 -0.011 0.000 0.226 189 S C 2.031 176.665 174.600 0.057 0.000 1.033 189 S CA 1.862 60.099 58.200 0.061 0.000 1.011 189 S CB -0.586 62.643 63.200 0.048 0.000 0.852 189 S HN 0.937 nan 8.310 nan 0.000 0.457 190 C N 0.438 119.769 119.300 0.051 0.000 2.410 190 C HA 0.104 4.557 4.460 -0.011 0.000 0.281 190 C C 1.089 176.115 174.990 0.061 0.000 1.318 190 C CA -1.336 57.701 59.018 0.032 0.000 1.776 190 C CB -1.852 25.877 27.740 -0.019 0.000 1.942 190 C HN 0.520 nan 8.230 nan 0.000 0.508 191 C N 0.476 119.842 119.300 0.110 0.000 2.686 191 C HA 0.484 4.938 4.460 -0.011 0.000 0.318 191 C C -1.181 173.929 174.990 0.200 0.000 1.160 191 C CA -0.613 58.505 59.018 0.166 0.000 1.396 191 C CB 1.659 29.563 27.740 0.273 0.000 1.924 191 C HN 0.288 nan 8.230 nan 0.000 0.471 192 P HA -0.020 nan 4.420 nan 0.000 0.225 192 P C -0.015 177.469 177.300 0.307 0.000 1.156 192 P CA 1.123 64.316 63.100 0.155 0.000 0.787 192 P CB 0.381 32.126 31.700 0.076 0.000 0.802 193 E N 2.019 122.404 120.200 0.308 0.000 2.313 193 E HA 0.246 4.590 4.350 -0.011 0.000 0.276 193 E C -2.222 174.593 176.600 0.357 0.000 1.031 193 E CA -2.271 54.341 56.400 0.355 0.000 0.857 193 E CB -0.520 29.345 29.700 0.275 0.000 1.040 193 E HN 0.263 nan 8.360 nan 0.000 0.408 194 P HA 0.097 nan 4.420 nan 0.000 0.274 194 P C -1.153 176.203 177.300 0.092 0.000 1.237 194 P CA -0.198 62.874 63.100 -0.048 0.000 0.793 194 P CB 0.402 31.878 31.700 -0.374 0.000 0.977 195 Y N 0.293 120.641 120.300 0.080 0.000 2.468 195 Y HA 0.358 4.901 4.550 -0.011 0.000 0.342 195 Y C 0.559 176.504 175.900 0.075 0.000 1.021 195 Y CA -0.850 57.313 58.100 0.104 0.000 1.079 195 Y CB 1.163 39.680 38.460 0.096 0.000 1.226 195 Y HN 0.126 nan 8.280 nan 0.000 0.460 196 I N 2.626 123.289 120.570 0.154 0.000 2.440 196 I HA 0.273 4.437 4.170 -0.011 0.000 0.294 196 I C -0.372 175.836 176.117 0.152 0.000 0.995 196 I CA -0.825 60.540 61.300 0.108 0.000 1.306 196 I CB 0.943 38.976 38.000 0.055 0.000 1.407 196 I HN 0.717 nan 8.210 nan 0.000 0.501 197 D N 3.520 123.996 120.400 0.127 0.000 2.581 197 D HA 0.544 5.177 4.640 -0.011 0.000 0.232 197 D C -1.322 175.063 176.300 0.141 0.000 1.143 197 D CA -0.638 53.450 54.000 0.147 0.000 0.881 197 D CB 2.003 42.872 40.800 0.116 0.000 1.500 197 D HN 0.120 nan 8.370 nan 0.000 0.458 198 V N 1.594 121.631 119.914 0.206 0.000 2.328 198 V HA 0.383 4.497 4.120 -0.011 0.000 0.278 198 V C -0.363 175.851 176.094 0.201 0.000 1.021 198 V CA -0.816 61.608 62.300 0.207 0.000 0.838 198 V CB 0.768 32.759 31.823 0.280 0.000 0.999 198 V HN 0.622 nan 8.190 nan 0.000 0.447 199 N N 4.334 123.093 118.700 0.098 0.000 2.414 199 N HA 0.334 5.067 4.740 -0.011 0.000 0.256 199 N C -0.860 174.640 175.510 -0.016 0.000 1.029 199 N CA -0.408 52.663 53.050 0.034 0.000 0.948 199 N CB 1.249 39.741 38.487 0.009 0.000 1.102 199 N HN 0.566 nan 8.380 nan 0.000 0.496 200 L N 5.470 126.638 121.223 -0.093 0.000 2.255 200 L HA 0.489 4.822 4.340 -0.011 0.000 0.289 200 L C -1.294 175.489 176.870 -0.145 0.000 1.046 200 L CA -0.522 54.196 54.840 -0.204 0.000 0.816 200 L CB 0.780 42.562 42.059 -0.462 0.000 1.197 200 L HN 0.276 nan 8.230 nan 0.000 0.427 201 V N 6.257 126.123 119.914 -0.082 0.000 2.347 201 V HA 0.516 4.630 4.120 -0.011 0.000 0.280 201 V C -0.249 175.839 176.094 -0.010 0.000 1.021 201 V CA -0.613 61.670 62.300 -0.027 0.000 0.847 201 V CB 1.605 33.427 31.823 -0.003 0.000 0.990 201 V HN 0.518 nan 8.190 nan 0.000 0.444 202 V N 5.458 125.396 119.914 0.039 0.000 2.448 202 V HA 0.493 4.607 4.120 -0.011 0.000 0.295 202 V C -0.106 176.118 176.094 0.217 0.000 1.025 202 V CA -0.940 61.408 62.300 0.081 0.000 0.859 202 V CB 1.875 33.719 31.823 0.036 0.000 0.988 202 V HN 0.793 nan 8.190 nan 0.000 0.431 203 K N 5.267 125.773 120.400 0.176 0.000 2.244 203 K HA 0.771 5.084 4.320 -0.011 0.000 0.260 203 K C -1.084 175.662 176.600 0.243 0.000 0.951 203 K CA -0.345 56.046 56.287 0.173 0.000 0.826 203 K CB 1.965 34.495 32.500 0.050 0.000 1.108 203 K HN 0.668 nan 8.250 nan 0.000 0.433 204 F N -0.108 119.837 119.950 -0.009 0.000 2.645 204 F HA 0.652 5.174 4.527 -0.009 0.000 0.310 204 F C -0.981 174.848 175.800 0.049 0.000 1.102 204 F CA -1.319 56.688 58.000 0.012 0.000 0.952 204 F CB 1.456 40.464 39.000 0.013 0.000 1.326 204 F HN 0.475 nan 8.300 nan 0.000 0.456 205 R N 0.203 120.795 120.500 0.154 0.000 2.781 205 R HA 0.474 4.807 4.340 -0.011 0.000 0.269 205 R C -1.646 174.838 176.300 0.308 0.000 1.025 205 R CA -1.040 55.121 56.100 0.103 0.000 0.914 205 R CB 1.669 31.980 30.300 0.017 0.000 1.236 205 R HN 0.790 nan 8.270 nan 0.000 0.465 206 E N 1.554 121.908 120.200 0.256 0.000 2.452 206 E HA 0.006 4.350 4.350 -0.011 0.000 0.261 206 E C -0.395 176.243 176.600 0.064 0.000 0.987 206 E CA 0.081 56.570 56.400 0.148 0.000 0.926 206 E CB 0.787 30.537 29.700 0.083 0.000 0.934 206 E HN 0.206 nan 8.360 nan 0.000 0.452 207 R N 2.621 123.124 120.500 0.005 0.000 2.543 207 R HA 0.174 4.508 4.340 -0.011 0.000 0.277 207 R C 0.051 176.344 176.300 -0.012 0.000 1.074 207 R CA 0.512 56.613 56.100 0.001 0.000 1.076 207 R CB 0.480 30.765 30.300 -0.025 0.000 0.993 207 R HN 0.509 nan 8.270 nan 0.000 0.459 208 R N 0.000 120.498 120.500 -0.003 0.000 2.786 208 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 208 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 208 R CB 0.000 30.300 30.300 0.000 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535