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 2abm_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.153 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.687 32.600 0.146 0.000 1.302 2 F N 2.049 122.030 119.950 0.051 0.000 2.095 2 F HA -0.125 4.401 4.527 -0.002 0.000 0.298 2 F C 1.923 177.742 175.800 0.032 0.000 1.104 2 F CA 2.430 60.455 58.000 0.042 0.000 1.232 2 F CB -0.180 38.842 39.000 0.036 0.000 0.987 2 F HN 0.107 nan 8.300 nan 0.000 0.475 3 R N 0.613 121.134 120.500 0.035 0.000 2.094 3 R HA -0.202 4.138 4.340 -0.002 0.000 0.239 3 R C 2.216 178.413 176.300 -0.171 0.000 1.137 3 R CA 2.125 58.174 56.100 -0.085 0.000 0.943 3 R CB -0.636 29.688 30.300 0.041 0.000 0.850 3 R HN 0.315 nan 8.270 nan 0.000 0.433 4 K N 0.377 120.724 120.400 -0.089 0.000 2.113 4 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 4 K C 2.118 178.516 176.600 -0.336 0.000 1.047 4 K CA 1.099 57.305 56.287 -0.136 0.000 0.928 4 K CB -0.097 32.445 32.500 0.069 0.000 0.716 4 K HN 0.116 nan 8.250 nan 0.000 0.446 5 L N 0.163 121.223 121.223 -0.271 0.000 2.072 5 L HA -0.079 4.260 4.340 -0.002 0.000 0.205 5 L C 2.494 179.181 176.870 -0.305 0.000 1.079 5 L CA 1.475 56.141 54.840 -0.291 0.000 0.752 5 L CB -1.184 40.776 42.059 -0.164 0.000 0.906 5 L HN 0.179 nan 8.230 nan 0.000 0.436 6 A N -0.018 122.546 122.820 -0.427 0.000 1.873 6 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 6 A C 2.555 180.163 177.584 0.040 0.000 1.186 6 A CA 1.617 53.504 52.037 -0.251 0.000 0.616 6 A CB -0.577 18.137 19.000 -0.477 0.000 0.823 6 A HN 0.376 nan 8.150 nan 0.000 0.442 7 A N -0.155 122.606 122.820 -0.099 0.000 1.859 7 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 7 A C 1.947 179.575 177.584 0.074 0.000 1.198 7 A CA 1.885 53.901 52.037 -0.035 0.000 0.629 7 A CB -0.598 18.338 19.000 -0.107 0.000 0.830 7 A HN 0.468 nan 8.150 nan 0.000 0.446 8 E N -0.793 119.373 120.200 -0.057 0.000 2.110 8 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 8 E C 2.163 178.813 176.600 0.083 0.000 0.988 8 E CA 1.142 57.558 56.400 0.026 0.000 0.804 8 E CB -0.778 28.714 29.700 -0.347 0.000 0.745 8 E HN 0.644 nan 8.360 nan 0.000 0.458 9 C N -0.173 119.120 119.300 -0.011 0.000 2.489 9 C HA -0.103 4.356 4.460 -0.002 0.000 0.279 9 C C 2.585 177.547 174.990 -0.047 0.000 1.266 9 C CA 0.286 59.272 59.018 -0.054 0.000 1.707 9 C CB -1.325 26.304 27.740 -0.184 0.000 2.059 9 C HN 0.314 nan 8.230 nan 0.000 0.481 10 F N 1.453 121.356 119.950 -0.078 0.000 2.126 10 F HA 0.016 4.542 4.527 -0.001 0.000 0.299 10 F C 2.533 178.299 175.800 -0.056 0.000 1.096 10 F CA 1.799 59.746 58.000 -0.089 0.000 1.255 10 F CB -1.128 37.759 39.000 -0.189 0.000 0.997 10 F HN 0.360 nan 8.300 nan 0.000 0.479 11 G N -0.758 108.014 108.800 -0.048 0.000 2.446 11 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.217 11 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.217 11 G C 1.685 176.372 174.900 -0.355 0.000 1.168 11 G CA 1.569 46.294 45.100 -0.624 0.000 0.771 11 G HN 0.319 nan 8.290 nan 0.000 0.551 12 T N 0.687 115.212 114.554 -0.048 0.000 2.867 12 T HA -0.092 4.257 4.350 -0.002 0.000 0.268 12 T C 1.909 176.673 174.700 0.108 0.000 1.057 12 T CA 1.042 63.199 62.100 0.095 0.000 1.136 12 T CB -0.237 68.722 68.868 0.152 0.000 0.874 12 T HN 0.284 nan 8.240 nan 0.000 0.466 13 F N 0.657 120.611 119.950 0.007 0.000 2.146 13 F HA -0.006 4.520 4.527 -0.002 0.000 0.298 13 F C 2.210 178.072 175.800 0.104 0.000 1.096 13 F CA 0.849 58.866 58.000 0.028 0.000 1.275 13 F CB -0.385 38.589 39.000 -0.044 0.000 1.008 13 F HN 0.244 nan 8.300 nan 0.000 0.480 14 W N 0.997 122.387 121.300 0.149 0.000 2.358 14 W HA -0.245 4.414 4.660 -0.002 0.000 0.303 14 W C 2.222 178.685 176.519 -0.093 0.000 1.208 14 W CA 1.563 58.932 57.345 0.040 0.000 1.274 14 W CB -0.530 28.906 29.460 -0.039 0.000 1.138 14 W HN 0.189 nan 8.180 nan 0.000 0.515 15 L N 0.309 121.526 121.223 -0.011 0.000 1.976 15 L HA -0.269 4.070 4.340 -0.002 0.000 0.209 15 L C 2.331 179.067 176.870 -0.223 0.000 1.071 15 L CA 1.764 56.548 54.840 -0.093 0.000 0.746 15 L CB -0.975 41.127 42.059 0.072 0.000 0.890 15 L HN -0.230 nan 8.230 nan 0.000 0.432 16 V N -0.549 119.268 119.914 -0.162 0.000 2.343 16 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 16 V C 2.159 178.026 176.094 -0.378 0.000 1.051 16 V CA 2.118 64.290 62.300 -0.212 0.000 1.036 16 V CB -0.745 30.992 31.823 -0.143 0.000 0.654 16 V HN 0.443 nan 8.190 nan 0.000 0.451 17 F N 1.609 121.187 119.950 -0.620 0.000 2.051 17 F HA -0.060 4.466 4.527 -0.002 0.000 0.296 17 F C 2.305 177.713 175.800 -0.653 0.000 1.122 17 F CA 2.016 59.619 58.000 -0.661 0.000 1.201 17 F CB -0.869 37.655 39.000 -0.794 0.000 0.978 17 F HN 0.148 nan 8.300 nan 0.000 0.472 18 G N -0.559 107.910 108.800 -0.552 0.000 2.480 18 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 18 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 18 G C 1.820 176.229 174.900 -0.819 0.000 1.200 18 G CA 0.845 45.520 45.100 -0.709 0.000 0.782 18 G HN 0.642 nan 8.290 nan 0.000 0.554 19 G N 0.136 108.245 108.800 -1.151 0.000 2.575 19 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.215 19 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.215 19 G C 1.891 175.982 174.900 -1.349 0.000 1.262 19 G CA 1.479 45.247 45.100 -2.220 0.000 0.807 19 G HN 0.451 nan 8.290 nan 0.000 0.567 20 C N 1.082 119.873 119.300 -0.849 0.000 2.413 20 C HA 0.034 4.493 4.460 -0.002 0.000 0.277 20 C C 3.229 177.897 174.990 -0.537 0.000 1.265 20 C CA 0.626 59.389 59.018 -0.426 0.000 1.752 20 C CB -1.360 26.168 27.740 -0.353 0.000 1.998 20 C HN 0.565 nan 8.230 nan 0.000 0.489 21 G N 0.921 109.325 108.800 -0.660 0.000 2.442 21 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.219 21 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.219 21 G C 1.787 176.369 174.900 -0.530 0.000 1.141 21 G CA 1.566 46.242 45.100 -0.708 0.000 0.763 21 G HN 0.669 nan 8.290 nan 0.000 0.554 22 S N 0.990 116.403 115.700 -0.479 0.000 2.371 22 S HA 0.240 4.710 4.470 -0.002 0.000 0.224 22 S C 2.597 177.062 174.600 -0.224 0.000 1.029 22 S CA 1.380 59.380 58.200 -0.333 0.000 0.978 22 S CB -0.428 62.577 63.200 -0.325 0.000 0.833 22 S HN 0.565 nan 8.310 nan 0.000 0.466 23 A N 1.029 123.725 122.820 -0.207 0.000 2.015 23 A HA 0.189 4.508 4.320 -0.002 0.000 0.219 23 A C 2.251 179.770 177.584 -0.107 0.000 1.163 23 A CA 1.386 53.373 52.037 -0.083 0.000 0.646 23 A CB -0.717 18.285 19.000 0.004 0.000 0.806 23 A HN 0.490 nan 8.150 nan 0.000 0.448 24 V N -1.112 118.669 119.914 -0.222 0.000 3.052 24 V HA -0.025 4.094 4.120 -0.002 0.000 0.254 24 V C 1.808 177.791 176.094 -0.185 0.000 1.100 24 V CA 1.190 63.355 62.300 -0.225 0.000 1.112 24 V CB -0.077 31.484 31.823 -0.437 0.000 0.738 24 V HN 0.427 nan 8.190 nan 0.000 0.469 25 L N -0.915 120.189 121.223 -0.198 0.000 2.685 25 L HA 0.467 4.806 4.340 -0.002 0.000 0.235 25 L C 1.894 178.743 176.870 -0.035 0.000 1.070 25 L CA 1.404 56.159 54.840 -0.141 0.000 0.888 25 L CB -0.274 41.655 42.059 -0.218 0.000 1.203 25 L HN 0.188 nan 8.230 nan 0.000 0.499 26 A N -1.301 121.483 122.820 -0.060 0.000 2.226 26 A HA 0.521 4.840 4.320 -0.002 0.000 0.207 26 A C 2.195 179.796 177.584 0.029 0.000 1.293 26 A CA 0.693 52.727 52.037 -0.005 0.000 0.968 26 A CB -0.345 18.593 19.000 -0.103 0.000 1.044 26 A HN 0.114 nan 8.150 nan 0.000 0.493 27 A N 0.250 123.065 122.820 -0.009 0.000 1.896 27 A HA -0.030 4.289 4.320 -0.002 0.000 0.220 27 A C 2.030 179.605 177.584 -0.014 0.000 1.206 27 A CA 2.215 54.250 52.037 -0.003 0.000 0.647 27 A CB -1.139 17.874 19.000 0.021 0.000 0.828 27 A HN 1.058 nan 8.150 nan 0.000 0.455 28 G N -2.685 106.115 108.800 -0.000 0.000 3.393 28 G HA2 0.372 4.331 3.960 -0.002 0.000 0.255 28 G HA3 0.372 4.331 3.960 -0.002 0.000 0.255 28 G C 0.143 175.046 174.900 0.004 0.000 1.097 28 G CA -0.429 44.656 45.100 -0.026 0.000 0.780 28 G HN 0.310 nan 8.290 nan 0.000 0.540 29 F N 1.546 121.457 119.950 -0.064 0.000 2.623 29 F HA 0.117 4.643 4.527 -0.001 0.000 0.381 29 F C -0.436 175.335 175.800 -0.048 0.000 1.081 29 F CA -1.009 56.959 58.000 -0.054 0.000 1.293 29 F CB 0.693 39.658 39.000 -0.058 0.000 1.006 29 F HN 0.053 nan 8.300 nan 0.000 0.578 30 P HA -0.318 nan 4.420 nan 0.000 0.241 30 P C 0.872 178.161 177.300 -0.019 0.000 0.811 30 P CA 2.033 64.988 63.100 -0.242 0.000 1.119 30 P CB 0.129 31.604 31.700 -0.375 0.000 0.732 31 E N -1.683 118.555 120.200 0.063 0.000 2.479 31 E HA 0.093 4.442 4.350 -0.002 0.000 0.193 31 E C 0.916 177.576 176.600 0.099 0.000 1.049 31 E CA 0.341 56.781 56.400 0.067 0.000 0.870 31 E CB -0.375 29.357 29.700 0.052 0.000 0.944 31 E HN 0.169 nan 8.360 nan 0.000 0.492 32 L N -1.169 120.170 121.223 0.194 0.000 3.333 32 L HA 0.421 4.760 4.340 -0.002 0.000 0.299 32 L C 1.010 177.939 176.870 0.099 0.000 1.256 32 L CA -0.484 54.425 54.840 0.114 0.000 1.037 32 L CB 0.815 42.911 42.059 0.061 0.000 1.423 32 L HN -0.008 nan 8.230 nan 0.000 0.605 33 G N 1.104 110.001 108.800 0.162 0.000 2.720 33 G HA2 0.109 4.068 3.960 -0.002 0.000 0.237 33 G HA3 0.109 4.068 3.960 -0.002 0.000 0.237 33 G C 0.922 175.837 174.900 0.024 0.000 1.239 33 G CA -0.182 44.990 45.100 0.120 0.000 0.847 33 G HN 0.420 nan 8.290 nan 0.000 0.593 34 I N -0.867 119.703 120.570 -0.001 0.000 3.812 34 I HA 0.399 4.568 4.170 -0.002 0.000 0.320 34 I C 1.190 177.302 176.117 -0.009 0.000 1.276 34 I CA 0.202 61.493 61.300 -0.015 0.000 1.164 34 I CB -0.811 37.171 38.000 -0.030 0.000 1.009 34 I HN 0.875 nan 8.210 nan 0.000 0.431 35 G N 1.591 110.367 108.800 -0.040 0.000 2.707 35 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.279 35 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.279 35 G C 0.011 174.921 174.900 0.017 0.000 1.345 35 G CA 0.420 45.459 45.100 -0.103 0.000 0.912 35 G HN 0.236 nan 8.290 nan 0.000 0.563 36 F N 0.901 120.860 119.950 0.015 0.000 2.026 36 F HA 0.014 4.540 4.527 -0.002 0.000 0.296 36 F C 3.302 179.115 175.800 0.021 0.000 1.133 36 F CA 2.495 60.507 58.000 0.020 0.000 1.188 36 F CB -1.513 37.499 39.000 0.019 0.000 0.968 36 F HN 0.746 nan 8.300 nan 0.000 0.476 37 A N 0.548 123.511 122.820 0.239 0.000 1.929 37 A HA -0.287 4.032 4.320 -0.002 0.000 0.221 37 A C 2.610 180.249 177.584 0.093 0.000 1.211 37 A CA 2.581 54.697 52.037 0.131 0.000 0.657 37 A CB -1.718 17.337 19.000 0.092 0.000 0.827 37 A HN 0.475 nan 8.150 nan 0.000 0.462 38 G N -0.918 107.926 108.800 0.073 0.000 2.476 38 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 38 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 38 G C 1.510 176.421 174.900 0.018 0.000 1.164 38 G CA 1.606 46.724 45.100 0.029 0.000 0.768 38 G HN 0.491 nan 8.290 nan 0.000 0.560 39 V N 1.485 121.437 119.914 0.064 0.000 2.427 39 V HA -0.070 4.049 4.120 -0.002 0.000 0.248 39 V C 3.289 179.430 176.094 0.078 0.000 1.051 39 V CA 1.816 64.153 62.300 0.061 0.000 1.048 39 V CB -1.009 30.914 31.823 0.166 0.000 0.666 39 V HN 0.495 nan 8.190 nan 0.000 0.456 40 A N 0.395 123.264 122.820 0.082 0.000 1.865 40 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 40 A C 2.208 179.814 177.584 0.037 0.000 1.191 40 A CA 2.323 54.394 52.037 0.055 0.000 0.623 40 A CB -0.699 18.359 19.000 0.097 0.000 0.826 40 A HN 0.448 nan 8.150 nan 0.000 0.444 41 L N -0.275 120.968 121.223 0.035 0.000 2.017 41 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 41 L C 2.722 179.590 176.870 -0.003 0.000 1.073 41 L CA 2.321 57.177 54.840 0.026 0.000 0.745 41 L CB -0.884 41.188 42.059 0.022 0.000 0.894 41 L HN 0.376 nan 8.230 nan 0.000 0.432 42 A N -0.968 121.817 122.820 -0.057 0.000 1.883 42 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 42 A C 2.190 179.658 177.584 -0.193 0.000 1.186 42 A CA 2.091 54.035 52.037 -0.155 0.000 0.624 42 A CB -1.200 17.648 19.000 -0.255 0.000 0.822 42 A HN 0.454 nan 8.150 nan 0.000 0.444 43 F N 0.315 120.109 119.950 -0.259 0.000 2.069 43 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 43 F C 2.662 178.370 175.800 -0.153 0.000 1.113 43 F CA 1.633 59.445 58.000 -0.313 0.000 1.214 43 F CB -0.872 37.709 39.000 -0.698 0.000 0.978 43 F HN 0.272 nan 8.300 nan 0.000 0.474 44 G N -0.656 108.214 108.800 0.116 0.000 2.471 44 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.219 44 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.219 44 G C 1.738 176.721 174.900 0.137 0.000 1.125 44 G CA 0.559 45.739 45.100 0.134 0.000 0.775 44 G HN 0.329 nan 8.290 nan 0.000 0.548 45 L N 1.114 122.391 121.223 0.090 0.000 2.109 45 L HA -0.060 4.279 4.340 -0.002 0.000 0.207 45 L C 3.376 180.343 176.870 0.162 0.000 1.086 45 L CA 1.606 56.514 54.840 0.113 0.000 0.760 45 L CB -0.769 41.330 42.059 0.066 0.000 0.910 45 L HN 0.410 nan 8.230 nan 0.000 0.437 46 T N -2.818 111.776 114.554 0.068 0.000 2.759 46 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 46 T C 1.763 176.651 174.700 0.314 0.000 1.042 46 T CA 1.447 63.612 62.100 0.107 0.000 1.140 46 T CB -0.780 67.989 68.868 -0.165 0.000 0.864 46 T HN 0.088 nan 8.240 nan 0.000 0.455 47 V N 1.825 121.899 119.914 0.267 0.000 2.255 47 V HA -0.015 4.104 4.120 -0.002 0.000 0.243 47 V C 2.626 178.912 176.094 0.320 0.000 1.038 47 V CA 1.650 64.173 62.300 0.372 0.000 1.008 47 V CB -0.992 31.053 31.823 0.371 0.000 0.645 47 V HN 0.468 nan 8.190 nan 0.000 0.449 48 L N 0.537 121.898 121.223 0.230 0.000 2.010 48 L HA -0.305 4.034 4.340 -0.002 0.000 0.219 48 L C 2.786 179.793 176.870 0.229 0.000 1.077 48 L CA 2.872 57.807 54.840 0.159 0.000 0.773 48 L CB -0.664 41.508 42.059 0.188 0.000 0.892 48 L HN 0.690 nan 8.230 nan 0.000 0.436 49 T N -2.987 111.751 114.554 0.307 0.000 2.674 49 T HA -0.237 4.112 4.350 -0.002 0.000 0.265 49 T C 1.892 176.732 174.700 0.233 0.000 1.039 49 T CA 1.483 63.773 62.100 0.317 0.000 1.150 49 T CB -0.393 68.669 68.868 0.323 0.000 0.864 49 T HN 0.198 nan 8.240 nan 0.000 0.427 50 M N 1.798 121.512 119.600 0.190 0.000 2.175 50 M HA 0.244 4.723 4.480 -0.002 0.000 0.264 50 M C 2.895 179.394 176.300 0.333 0.000 1.063 50 M CA 1.427 56.780 55.300 0.088 0.000 1.119 50 M CB -1.746 30.698 32.600 -0.259 0.000 1.377 50 M HN 0.527 nan 8.290 nan 0.000 0.415 51 A N -0.717 122.353 122.820 0.417 0.000 2.076 51 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 51 A C 1.903 179.531 177.584 0.074 0.000 1.160 51 A CA 1.459 53.625 52.037 0.215 0.000 0.653 51 A CB -0.722 18.304 19.000 0.043 0.000 0.801 51 A HN 0.357 nan 8.150 nan 0.000 0.455 52 F N -0.744 119.292 119.950 0.143 0.000 2.243 52 F HA 0.237 4.764 4.527 -0.001 0.000 0.287 52 F C 2.704 178.570 175.800 0.110 0.000 1.067 52 F CA 0.229 58.289 58.000 0.100 0.000 1.304 52 F CB -0.994 38.045 39.000 0.065 0.000 1.087 52 F HN 0.220 nan 8.300 nan 0.000 0.513 53 A N 0.181 123.165 122.820 0.273 0.000 1.849 53 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 53 A C 1.709 179.319 177.584 0.043 0.000 1.202 53 A CA 2.947 55.055 52.037 0.118 0.000 0.629 53 A CB -1.349 17.634 19.000 -0.028 0.000 0.834 53 A HN 0.337 nan 8.150 nan 0.000 0.447 54 V N -3.348 116.552 119.914 -0.024 0.000 3.006 54 V HA 0.550 4.669 4.120 -0.002 0.000 0.357 54 V C 1.423 177.437 176.094 -0.132 0.000 1.377 54 V CA 0.420 62.599 62.300 -0.201 0.000 1.198 54 V CB -0.398 31.357 31.823 -0.113 0.000 1.216 54 V HN 0.441 nan 8.190 nan 0.000 0.520 55 G N 1.716 110.504 108.800 -0.020 0.000 2.408 55 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.215 55 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.215 55 G C 1.144 176.027 174.900 -0.028 0.000 1.156 55 G CA 1.027 46.124 45.100 -0.006 0.000 0.793 55 G HN 0.946 nan 8.290 nan 0.000 0.535 56 H N -0.669 118.431 119.070 0.050 0.000 2.562 56 H HA 0.395 4.950 4.556 -0.001 0.000 0.274 56 H C 1.500 176.847 175.328 0.032 0.000 1.038 56 H CA 0.314 56.386 56.048 0.039 0.000 1.161 56 H CB -0.223 29.563 29.762 0.040 0.000 1.318 56 H HN 0.424 nan 8.280 nan 0.000 0.617 57 I N -0.860 119.582 120.570 -0.213 0.000 3.650 57 I HA 0.006 4.175 4.170 -0.002 0.000 0.261 57 I C 1.508 177.598 176.117 -0.045 0.000 1.154 57 I CA 0.671 61.893 61.300 -0.130 0.000 1.418 57 I CB 0.222 38.077 38.000 -0.242 0.000 1.539 57 I HN 0.351 nan 8.210 nan 0.000 0.449 58 S N -0.055 115.592 115.700 -0.088 0.000 2.539 58 S HA 0.420 4.889 4.470 -0.002 0.000 0.221 58 S C 1.387 175.937 174.600 -0.083 0.000 0.987 58 S CA 0.392 58.545 58.200 -0.079 0.000 0.929 58 S CB 1.008 64.030 63.200 -0.296 0.000 0.832 58 S HN 0.637 nan 8.310 nan 0.000 0.492 59 G N 1.045 109.798 108.800 -0.078 0.000 2.258 59 G HA2 0.056 4.015 3.960 -0.002 0.000 0.233 59 G HA3 0.056 4.015 3.960 -0.002 0.000 0.233 59 G C 0.944 175.754 174.900 -0.150 0.000 1.006 59 G CA 0.006 45.072 45.100 -0.057 0.000 0.620 59 G HN 1.914 nan 8.290 nan 0.000 0.511 60 G N -0.551 108.017 108.800 -0.388 0.000 2.417 60 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.291 60 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.291 60 G C 0.387 174.701 174.900 -0.976 0.000 1.094 60 G CA 1.289 45.865 45.100 -0.873 0.000 1.146 60 G HN 1.086 nan 8.290 nan 0.000 0.519 61 H N -0.559 117.917 119.070 -0.991 0.000 2.334 61 H HA 0.258 4.813 4.556 -0.002 0.000 0.315 61 H C 2.061 177.171 175.328 -0.363 0.000 1.056 61 H CA 0.298 56.033 56.048 -0.522 0.000 1.418 61 H CB 0.174 29.806 29.762 -0.216 0.000 1.464 61 H HN 0.639 nan 8.280 nan 0.000 0.587 62 F N -0.583 119.472 119.950 0.175 0.000 2.778 62 F HA -0.308 4.218 4.527 -0.002 0.000 0.399 62 F C 0.232 176.113 175.800 0.134 0.000 0.604 62 F CA 0.520 58.600 58.000 0.134 0.000 1.106 62 F CB -1.239 37.854 39.000 0.154 0.000 1.643 62 F HN 0.243 nan 8.300 nan 0.000 0.290 63 N N 0.314 119.179 118.700 0.275 0.000 2.352 63 N HA 0.390 5.129 4.740 -0.002 0.000 0.291 63 N C -1.967 173.610 175.510 0.112 0.000 1.040 63 N CA -2.387 50.769 53.050 0.176 0.000 0.864 63 N CB 2.177 40.790 38.487 0.209 0.000 1.440 63 N HN -0.374 nan 8.380 nan 0.000 0.483 64 P HA -0.077 nan 4.420 nan 0.000 0.215 64 P C 0.689 178.018 177.300 0.049 0.000 1.153 64 P CA 1.487 64.624 63.100 0.061 0.000 0.853 64 P CB 0.201 31.890 31.700 -0.019 0.000 0.788 65 A N -0.895 121.934 122.820 0.015 0.000 2.070 65 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 65 A C 2.217 179.818 177.584 0.028 0.000 1.159 65 A CA 1.429 53.488 52.037 0.037 0.000 0.656 65 A CB -1.547 17.467 19.000 0.025 0.000 0.800 65 A HN 0.055 nan 8.150 nan 0.000 0.453 66 V N -0.784 119.128 119.914 -0.003 0.000 2.407 66 V HA -0.148 3.971 4.120 -0.002 0.000 0.245 66 V C 2.685 178.602 176.094 -0.295 0.000 1.041 66 V CA 2.257 64.475 62.300 -0.138 0.000 1.040 66 V CB -0.968 30.759 31.823 -0.161 0.000 0.671 66 V HN 0.578 nan 8.190 nan 0.000 0.455 67 T N 0.579 114.991 114.554 -0.236 0.000 2.674 67 T HA -0.118 4.231 4.350 -0.002 0.000 0.265 67 T C 1.864 176.521 174.700 -0.073 0.000 1.039 67 T CA 1.816 63.725 62.100 -0.319 0.000 1.150 67 T CB -0.273 68.556 68.868 -0.066 0.000 0.864 67 T HN 0.302 nan 8.240 nan 0.000 0.427 68 I N 1.247 121.867 120.570 0.083 0.000 2.286 68 I HA -0.113 4.056 4.170 -0.002 0.000 0.248 68 I C 2.860 179.156 176.117 0.298 0.000 1.115 68 I CA 1.238 62.696 61.300 0.262 0.000 1.392 68 I CB -0.663 37.473 38.000 0.227 0.000 1.065 68 I HN 0.331 nan 8.210 nan 0.000 0.418 69 G N 0.819 109.697 108.800 0.130 0.000 2.422 69 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 69 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 69 G C 1.713 176.705 174.900 0.154 0.000 1.146 69 G CA 0.415 45.569 45.100 0.089 0.000 0.769 69 G HN 0.266 nan 8.290 nan 0.000 0.547 70 L N -1.180 120.111 121.223 0.113 0.000 2.056 70 L HA 0.013 4.352 4.340 -0.002 0.000 0.207 70 L C 2.592 179.581 176.870 0.199 0.000 1.078 70 L CA 1.115 56.017 54.840 0.102 0.000 0.749 70 L CB -0.358 41.617 42.059 -0.140 0.000 0.901 70 L HN 0.484 nan 8.230 nan 0.000 0.433 71 W N 1.140 122.517 121.300 0.129 0.000 2.333 71 W HA -0.269 4.390 4.660 -0.002 0.000 0.316 71 W C 2.524 179.112 176.519 0.115 0.000 1.215 71 W CA 1.822 59.258 57.345 0.153 0.000 1.278 71 W CB -0.525 29.032 29.460 0.161 0.000 1.154 71 W HN 0.108 nan 8.180 nan 0.000 0.486 72 A N 1.062 123.658 122.820 -0.373 0.000 1.884 72 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 72 A C 2.278 179.639 177.584 -0.372 0.000 1.197 72 A CA 2.536 54.184 52.037 -0.648 0.000 0.637 72 A CB -1.822 17.044 19.000 -0.225 0.000 0.827 72 A HN 0.549 nan 8.150 nan 0.000 0.450 73 G N -1.688 107.072 108.800 -0.067 0.000 2.559 73 G HA2 0.313 4.272 3.960 -0.002 0.000 0.216 73 G HA3 0.313 4.272 3.960 -0.002 0.000 0.216 73 G C 1.161 176.085 174.900 0.041 0.000 1.126 73 G CA 0.714 45.877 45.100 0.105 0.000 0.778 73 G HN 1.841 nan 8.290 nan 0.000 0.543 74 G N -0.338 108.417 108.800 -0.076 0.000 2.341 74 G HA2 -0.203 3.757 3.960 -0.002 0.000 0.278 74 G HA3 -0.203 3.757 3.960 -0.002 0.000 0.278 74 G C 0.735 175.643 174.900 0.013 0.000 1.111 74 G CA 0.298 45.353 45.100 -0.074 0.000 0.982 74 G HN 0.529 nan 8.290 nan 0.000 0.502 75 R N -1.444 119.085 120.500 0.049 0.000 2.492 75 R HA 0.231 4.570 4.340 -0.002 0.000 0.219 75 R C 0.403 176.791 176.300 0.146 0.000 0.886 75 R CA -0.127 55.998 56.100 0.040 0.000 1.003 75 R CB 0.829 31.073 30.300 -0.092 0.000 1.345 75 R HN 0.418 nan 8.270 nan 0.000 0.631 76 F N 3.356 123.331 119.950 0.041 0.000 2.436 76 F HA 0.431 4.957 4.527 -0.002 0.000 0.340 76 F C -2.281 173.597 175.800 0.131 0.000 1.113 76 F CA -2.630 55.412 58.000 0.071 0.000 1.022 76 F CB 1.545 40.592 39.000 0.079 0.000 1.128 76 F HN -0.240 nan 8.300 nan 0.000 0.466 77 P HA 0.048 nan 4.420 nan 0.000 0.262 77 P C -0.088 177.028 177.300 -0.306 0.000 1.199 77 P CA 0.382 63.254 63.100 -0.379 0.000 0.763 77 P CB 1.033 32.443 31.700 -0.483 0.000 0.790 78 A N 5.818 128.637 122.820 -0.002 0.000 1.948 78 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 78 A C 1.702 179.186 177.584 -0.167 0.000 1.177 78 A CA 1.696 53.657 52.037 -0.127 0.000 0.636 78 A CB -0.920 18.028 19.000 -0.086 0.000 0.815 78 A HN 0.652 nan 8.150 nan 0.000 0.449 79 K N -0.366 119.950 120.400 -0.139 0.000 2.585 79 K HA -0.077 4.242 4.320 -0.002 0.000 0.194 79 K C 0.718 177.253 176.600 -0.108 0.000 1.037 79 K CA 1.500 57.722 56.287 -0.109 0.000 0.964 79 K CB -0.115 32.336 32.500 -0.083 0.000 0.787 79 K HN 0.659 nan 8.250 nan 0.000 0.488 80 E N 0.488 120.582 120.200 -0.177 0.000 2.508 80 E HA 0.015 4.364 4.350 -0.002 0.000 0.217 80 E C 1.571 178.270 176.600 0.166 0.000 0.896 80 E CA -0.022 56.329 56.400 -0.082 0.000 1.118 80 E CB 0.326 29.799 29.700 -0.378 0.000 1.133 80 E HN 0.009 nan 8.360 nan 0.000 0.526 81 V N 1.827 121.879 119.914 0.231 0.000 2.238 81 V HA -0.363 3.756 4.120 -0.002 0.000 0.253 81 V C 2.308 178.527 176.094 0.210 0.000 1.050 81 V CA 2.381 64.841 62.300 0.267 0.000 1.045 81 V CB -0.941 30.919 31.823 0.061 0.000 0.670 81 V HN 0.220 nan 8.190 nan 0.000 0.469 82 V N 0.709 120.698 119.914 0.125 0.000 2.370 82 V HA -0.262 3.857 4.120 -0.002 0.000 0.252 82 V C 2.379 178.583 176.094 0.184 0.000 1.068 82 V CA 2.737 65.116 62.300 0.132 0.000 1.061 82 V CB -1.091 30.774 31.823 0.071 0.000 0.656 82 V HN 0.669 nan 8.190 nan 0.000 0.455 83 G N -1.875 107.053 108.800 0.213 0.000 2.459 83 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 83 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 83 G C 1.392 176.480 174.900 0.314 0.000 1.183 83 G CA 1.242 46.488 45.100 0.245 0.000 0.776 83 G HN 0.553 nan 8.290 nan 0.000 0.552 84 Y N 0.880 121.266 120.300 0.143 0.000 2.097 84 Y HA -0.139 4.410 4.550 -0.002 0.000 0.282 84 Y C 3.192 179.158 175.900 0.110 0.000 1.152 84 Y CA 0.786 58.950 58.100 0.106 0.000 1.136 84 Y CB -0.949 37.552 38.460 0.069 0.000 0.975 84 Y HN 0.028 nan 8.280 nan 0.000 0.498 85 V N -0.036 120.062 119.914 0.307 0.000 2.370 85 V HA -0.344 3.775 4.120 -0.002 0.000 0.252 85 V C 2.270 178.500 176.094 0.228 0.000 1.068 85 V CA 1.527 63.980 62.300 0.255 0.000 1.061 85 V CB -0.771 31.210 31.823 0.263 0.000 0.656 85 V HN 0.292 nan 8.190 nan 0.000 0.455 86 I N 0.651 121.337 120.570 0.193 0.000 2.110 86 I HA -0.196 3.973 4.170 -0.002 0.000 0.236 86 I C 2.833 179.026 176.117 0.126 0.000 1.068 86 I CA 1.935 63.328 61.300 0.154 0.000 1.333 86 I CB -1.914 36.160 38.000 0.123 0.000 1.054 86 I HN 0.307 nan 8.210 nan 0.000 0.402 87 A N 0.530 123.406 122.820 0.093 0.000 1.940 87 A HA -0.313 4.006 4.320 -0.002 0.000 0.221 87 A C 2.256 179.874 177.584 0.056 0.000 1.190 87 A CA 2.309 54.367 52.037 0.036 0.000 0.647 87 A CB -0.916 18.066 19.000 -0.031 0.000 0.821 87 A HN 0.633 nan 8.150 nan 0.000 0.457 88 Q N -0.806 119.055 119.800 0.100 0.000 1.993 88 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 88 Q C 2.214 178.294 176.000 0.134 0.000 0.984 88 Q CA 1.758 57.638 55.803 0.128 0.000 0.837 88 Q CB -0.522 28.311 28.738 0.158 0.000 0.902 88 Q HN 0.502 nan 8.270 nan 0.000 0.423 89 V N 0.965 120.978 119.914 0.165 0.000 2.324 89 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 89 V C 2.384 178.572 176.094 0.156 0.000 1.060 89 V CA 1.673 64.087 62.300 0.189 0.000 1.042 89 V CB -0.792 31.192 31.823 0.269 0.000 0.650 89 V HN 0.187 nan 8.190 nan 0.000 0.450 90 V N 1.150 121.140 119.914 0.127 0.000 2.220 90 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 90 V C 2.730 178.886 176.094 0.104 0.000 1.049 90 V CA 2.413 64.773 62.300 0.101 0.000 1.003 90 V CB -1.848 30.012 31.823 0.062 0.000 0.634 90 V HN 0.568 nan 8.190 nan 0.000 0.444 91 G N 0.280 109.128 108.800 0.079 0.000 2.574 91 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 91 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 91 G C 1.651 176.655 174.900 0.174 0.000 1.173 91 G CA 1.393 46.566 45.100 0.121 0.000 0.772 91 G HN 0.676 nan 8.290 nan 0.000 0.585 92 G N 0.847 109.719 108.800 0.121 0.000 2.469 92 G HA2 -0.209 3.751 3.960 -0.002 0.000 0.219 92 G HA3 -0.209 3.751 3.960 -0.002 0.000 0.219 92 G C 1.801 176.752 174.900 0.085 0.000 1.150 92 G CA 1.005 46.150 45.100 0.075 0.000 0.763 92 G HN 0.491 nan 8.290 nan 0.000 0.561 93 I N 0.302 120.960 120.570 0.147 0.000 2.202 93 I HA -0.143 4.027 4.170 -0.002 0.000 0.242 93 I C 2.781 179.011 176.117 0.188 0.000 1.091 93 I CA 0.481 61.904 61.300 0.205 0.000 1.368 93 I CB -0.414 37.721 38.000 0.225 0.000 1.058 93 I HN 0.022 nan 8.210 nan 0.000 0.410 94 V N 1.365 121.398 119.914 0.197 0.000 2.324 94 V HA -0.354 3.765 4.120 -0.002 0.000 0.250 94 V C 2.747 178.995 176.094 0.257 0.000 1.060 94 V CA 2.126 64.571 62.300 0.242 0.000 1.042 94 V CB -1.267 30.715 31.823 0.266 0.000 0.650 94 V HN 0.520 nan 8.190 nan 0.000 0.450 95 A N 0.135 123.018 122.820 0.104 0.000 1.858 95 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 95 A C 2.475 180.005 177.584 -0.089 0.000 1.190 95 A CA 2.126 54.001 52.037 -0.270 0.000 0.617 95 A CB -0.976 17.628 19.000 -0.660 0.000 0.827 95 A HN 0.606 nan 8.150 nan 0.000 0.443 96 A N -0.164 122.593 122.820 -0.105 0.000 1.986 96 A HA 0.079 4.398 4.320 -0.002 0.000 0.220 96 A C 2.454 179.698 177.584 -0.567 0.000 1.171 96 A CA 2.332 54.248 52.037 -0.201 0.000 0.640 96 A CB -1.021 17.903 19.000 -0.127 0.000 0.811 96 A HN 1.058 nan 8.150 nan 0.000 0.451 97 A N -0.078 122.518 122.820 -0.373 0.000 1.828 97 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 97 A C 2.160 179.754 177.584 0.017 0.000 1.203 97 A CA 1.552 53.477 52.037 -0.187 0.000 0.614 97 A CB -0.867 18.230 19.000 0.163 0.000 0.844 97 A HN 0.467 nan 8.150 nan 0.000 0.445 98 L N -0.988 120.315 121.223 0.133 0.000 2.043 98 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 98 L C 2.615 179.580 176.870 0.159 0.000 1.075 98 L CA 1.456 56.425 54.840 0.214 0.000 0.752 98 L CB -0.609 41.669 42.059 0.366 0.000 0.891 98 L HN 0.515 nan 8.230 nan 0.000 0.432 99 L N -1.080 120.189 121.223 0.078 0.000 2.083 99 L HA -0.268 4.071 4.340 -0.002 0.000 0.209 99 L C 2.436 179.337 176.870 0.051 0.000 1.083 99 L CA 1.740 56.518 54.840 -0.102 0.000 0.752 99 L CB -0.761 41.145 42.059 -0.256 0.000 0.899 99 L HN 0.185 nan 8.230 nan 0.000 0.433 100 Y N -0.559 119.765 120.300 0.039 0.000 2.145 100 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 100 Y C 2.353 178.257 175.900 0.006 0.000 1.145 100 Y CA 2.092 60.171 58.100 -0.035 0.000 1.148 100 Y CB -0.404 37.822 38.460 -0.390 0.000 0.981 100 Y HN 0.318 nan 8.280 nan 0.000 0.507 101 L N 0.654 121.925 121.223 0.079 0.000 1.970 101 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 101 L C 2.194 179.020 176.870 -0.073 0.000 1.071 101 L CA 2.103 56.971 54.840 0.046 0.000 0.751 101 L CB -1.157 40.978 42.059 0.126 0.000 0.889 101 L HN 0.362 nan 8.230 nan 0.000 0.432 102 I N 0.138 120.668 120.570 -0.068 0.000 2.163 102 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 102 I C 2.656 178.629 176.117 -0.240 0.000 1.085 102 I CA 1.404 62.639 61.300 -0.109 0.000 1.347 102 I CB -0.908 37.036 38.000 -0.093 0.000 1.044 102 I HN 0.433 nan 8.210 nan 0.000 0.408 103 A N 0.123 122.698 122.820 -0.408 0.000 1.978 103 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 103 A C 2.389 179.469 177.584 -0.840 0.000 1.170 103 A CA 2.117 53.691 52.037 -0.772 0.000 0.636 103 A CB -0.649 17.638 19.000 -1.188 0.000 0.810 103 A HN 0.427 nan 8.150 nan 0.000 0.448 104 S N -0.491 114.914 115.700 -0.492 0.000 2.555 104 S HA 0.065 4.534 4.470 -0.002 0.000 0.230 104 S C 1.789 176.372 174.600 -0.029 0.000 0.978 104 S CA 0.539 58.701 58.200 -0.063 0.000 0.934 104 S CB -0.209 62.975 63.200 -0.027 0.000 0.766 104 S HN 0.761 nan 8.310 nan 0.000 0.533 105 G N 1.235 109.981 108.800 -0.091 0.000 2.534 105 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.217 105 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.217 105 G C 0.469 175.358 174.900 -0.020 0.000 1.128 105 G CA 0.146 45.222 45.100 -0.039 0.000 0.784 105 G HN 0.370 nan 8.290 nan 0.000 0.542 106 K N 1.456 121.837 120.400 -0.031 0.000 2.253 106 K HA 0.310 4.629 4.320 -0.002 0.000 0.277 106 K C 0.011 176.645 176.600 0.058 0.000 1.053 106 K CA -0.447 55.844 56.287 0.006 0.000 0.892 106 K CB 0.684 33.175 32.500 -0.014 0.000 1.102 106 K HN 0.015 nan 8.250 nan 0.000 0.469 107 T N 2.326 116.907 114.554 0.046 0.000 2.934 107 T HA 0.167 4.516 4.350 -0.002 0.000 0.306 107 T C 1.048 175.786 174.700 0.063 0.000 1.042 107 T CA 1.494 63.625 62.100 0.051 0.000 1.145 107 T CB 0.108 68.994 68.868 0.030 0.000 0.982 107 T HN 0.909 nan 8.240 nan 0.000 0.544 108 G N 3.366 112.207 108.800 0.068 0.000 2.194 108 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.236 108 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.236 108 G C 0.005 174.963 174.900 0.097 0.000 0.987 108 G CA 0.028 45.163 45.100 0.058 0.000 0.635 108 G HN 1.022 nan 8.290 nan 0.000 0.520 109 F N 2.147 122.086 119.950 -0.019 0.000 2.518 109 F HA 0.576 5.102 4.527 -0.001 0.000 0.359 109 F C -0.124 175.673 175.800 -0.005 0.000 1.118 109 F CA -0.612 57.378 58.000 -0.017 0.000 1.287 109 F CB 1.199 40.170 39.000 -0.048 0.000 1.132 109 F HN 0.015 nan 8.300 nan 0.000 0.587 110 D N 4.680 124.554 120.400 -0.876 0.000 2.328 110 D HA 0.367 5.006 4.640 -0.002 0.000 0.243 110 D C 0.527 176.394 176.300 -0.722 0.000 1.324 110 D CA 0.204 53.733 54.000 -0.785 0.000 0.966 110 D CB 1.260 41.896 40.800 -0.273 0.000 1.324 110 D HN 0.719 nan 8.370 nan 0.000 0.549 111 A N 3.316 125.559 122.820 -0.961 0.000 1.870 111 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 111 A C 2.197 179.787 177.584 0.011 0.000 1.224 111 A CA 2.674 54.607 52.037 -0.173 0.000 0.650 111 A CB -0.912 18.132 19.000 0.074 0.000 0.836 111 A HN 0.661 nan 8.150 nan 0.000 0.454 112 A N -0.688 122.104 122.820 -0.047 0.000 1.865 112 A HA 0.087 4.406 4.320 -0.002 0.000 0.217 112 A C 2.584 180.217 177.584 0.081 0.000 1.191 112 A CA 2.823 54.858 52.037 -0.003 0.000 0.623 112 A CB -1.236 17.749 19.000 -0.025 0.000 0.826 112 A HN 1.319 nan 8.150 nan 0.000 0.444 113 A N 0.155 123.001 122.820 0.043 0.000 1.877 113 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 113 A C 2.547 180.213 177.584 0.137 0.000 1.186 113 A CA 2.576 54.664 52.037 0.086 0.000 0.620 113 A CB -1.076 17.940 19.000 0.026 0.000 0.822 113 A HN 1.043 nan 8.150 nan 0.000 0.443 114 S N -1.849 113.923 115.700 0.120 0.000 2.383 114 S HA 0.269 4.738 4.470 -0.002 0.000 0.227 114 S C 1.640 176.389 174.600 0.249 0.000 1.026 114 S CA 1.527 59.836 58.200 0.181 0.000 0.981 114 S CB -0.542 62.794 63.200 0.226 0.000 0.818 114 S HN 2.007 nan 8.310 nan 0.000 0.472 115 G N 0.139 109.105 108.800 0.277 0.000 2.179 115 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.220 115 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.220 115 G C 0.242 175.317 174.900 0.292 0.000 0.990 115 G CA -0.225 45.066 45.100 0.319 0.000 0.646 115 G HN 0.909 nan 8.290 nan 0.000 0.517 116 F N 0.104 120.144 119.950 0.149 0.000 2.806 116 F HA -0.113 4.413 4.527 -0.002 0.000 0.214 116 F C 1.648 177.503 175.800 0.091 0.000 1.045 116 F CA 1.869 59.967 58.000 0.163 0.000 0.810 116 F CB -0.819 38.302 39.000 0.202 0.000 0.651 116 F HN 2.099 nan 8.300 nan 0.000 0.832 117 A N 0.637 123.479 122.820 0.037 0.000 2.745 117 A HA -0.223 4.096 4.320 -0.002 0.000 0.296 117 A C 0.813 178.401 177.584 0.006 0.000 1.500 117 A CA 1.118 53.148 52.037 -0.011 0.000 0.766 117 A CB -1.915 17.002 19.000 -0.138 0.000 1.030 117 A HN 0.659 nan 8.150 nan 0.000 0.489 118 S N -0.464 115.272 115.700 0.059 0.000 2.616 118 S HA 0.468 4.937 4.470 -0.002 0.000 0.277 118 S C 0.392 175.004 174.600 0.021 0.000 1.234 118 S CA -0.452 57.740 58.200 -0.014 0.000 1.028 118 S CB 0.804 63.904 63.200 -0.168 0.000 0.988 118 S HN 0.657 nan 8.310 nan 0.000 0.522 119 N N 0.103 118.700 118.700 -0.173 0.000 2.518 119 N HA 0.620 5.360 4.740 -0.002 0.000 0.283 119 N C 0.265 175.807 175.510 0.054 0.000 1.119 119 N CA -0.131 52.666 53.050 -0.422 0.000 0.983 119 N CB 1.098 38.678 38.487 -1.512 0.000 1.139 119 N HN 0.702 nan 8.380 nan 0.000 0.465 120 G N 0.459 109.441 108.800 0.304 0.000 2.731 120 G HA2 0.606 4.565 3.960 -0.002 0.000 0.309 120 G HA3 0.606 4.565 3.960 -0.002 0.000 0.309 120 G C -2.090 173.048 174.900 0.396 0.000 1.273 120 G CA -0.610 44.769 45.100 0.465 0.000 0.798 120 G HN 0.596 nan 8.290 nan 0.000 0.509 121 Y N -2.737 117.646 120.300 0.137 0.000 2.465 121 Y HA 0.562 5.111 4.550 -0.002 0.000 0.323 121 Y C 0.182 176.053 175.900 -0.048 0.000 1.191 121 Y CA -0.943 57.166 58.100 0.014 0.000 1.082 121 Y CB 0.835 39.204 38.460 -0.151 0.000 1.334 121 Y HN 2.152 nan 8.280 nan 0.000 0.449 122 G N 3.636 112.478 108.800 0.070 0.000 3.106 122 G HA2 -0.005 3.955 3.960 -0.002 0.000 0.352 122 G HA3 -0.005 3.955 3.960 -0.002 0.000 0.352 122 G C 0.220 174.967 174.900 -0.256 0.000 0.563 122 G CA 0.617 45.694 45.100 -0.038 0.000 0.945 122 G HN 1.286 nan 8.290 nan 0.000 0.470 123 E N 0.308 120.345 120.200 -0.273 0.000 3.912 123 E HA -0.286 4.063 4.350 -0.002 0.000 0.335 123 E C 0.925 177.088 176.600 -0.729 0.000 0.654 123 E CA 2.290 58.401 56.400 -0.481 0.000 1.177 123 E CB -0.812 28.528 29.700 -0.600 0.000 1.650 123 E HN 0.984 nan 8.360 nan 0.000 0.430 124 H N -1.716 117.112 119.070 -0.404 0.000 3.540 124 H HA 0.227 4.782 4.556 -0.002 0.000 0.259 124 H C 0.167 175.316 175.328 -0.297 0.000 1.197 124 H CA 0.547 56.215 56.048 -0.632 0.000 1.136 124 H CB 0.698 29.838 29.762 -1.037 0.000 1.605 124 H HN 0.017 nan 8.280 nan 0.000 0.657 125 S N 2.407 118.089 115.700 -0.030 0.000 2.489 125 S HA 0.168 4.638 4.470 -0.002 0.000 0.277 125 S C -1.528 173.119 174.600 0.078 0.000 1.230 125 S CA -1.259 56.986 58.200 0.076 0.000 1.053 125 S CB 1.412 64.711 63.200 0.166 0.000 0.955 125 S HN -0.100 nan 8.310 nan 0.000 0.488 126 P HA -0.086 nan 4.420 nan 0.000 0.218 126 P C 0.973 178.367 177.300 0.156 0.000 1.152 126 P CA 1.485 64.655 63.100 0.116 0.000 0.857 126 P CB 0.003 31.759 31.700 0.093 0.000 0.787 127 G N -2.570 106.356 108.800 0.209 0.000 3.502 127 G HA2 0.360 4.319 3.960 -0.002 0.000 0.267 127 G HA3 0.360 4.319 3.960 -0.002 0.000 0.267 127 G C 0.643 175.709 174.900 0.276 0.000 1.090 127 G CA 0.150 45.437 45.100 0.311 0.000 0.795 127 G HN 0.405 nan 8.290 nan 0.000 0.535 128 G N -0.045 108.869 108.800 0.190 0.000 2.350 128 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.298 128 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.298 128 G C -0.010 174.930 174.900 0.067 0.000 1.037 128 G CA -0.074 45.070 45.100 0.074 0.000 1.074 128 G HN 0.484 nan 8.290 nan 0.000 0.511 129 Y N 0.497 120.800 120.300 0.006 0.000 2.316 129 Y HA 0.493 5.042 4.550 -0.001 0.000 0.324 129 Y C 1.515 177.432 175.900 0.028 0.000 1.267 129 Y CA -0.025 58.086 58.100 0.017 0.000 1.311 129 Y CB 1.142 39.617 38.460 0.025 0.000 1.267 129 Y HN 0.517 nan 8.280 nan 0.000 0.516 130 S N 2.205 117.980 115.700 0.124 0.000 2.580 130 S HA -0.042 4.427 4.470 -0.002 0.000 0.266 130 S C 1.035 175.689 174.600 0.090 0.000 1.354 130 S CA -0.556 57.692 58.200 0.081 0.000 1.008 130 S CB 0.614 63.838 63.200 0.039 0.000 0.898 130 S HN 0.972 nan 8.310 nan 0.000 0.555 131 M N 1.627 121.243 119.600 0.026 0.000 2.175 131 M HA -0.022 4.457 4.480 -0.002 0.000 0.264 131 M C 1.812 178.039 176.300 -0.122 0.000 1.063 131 M CA 1.233 56.412 55.300 -0.203 0.000 1.119 131 M CB -0.314 32.092 32.600 -0.323 0.000 1.377 131 M HN 0.807 nan 8.290 nan 0.000 0.415 132 L N -0.201 121.009 121.223 -0.022 0.000 2.042 132 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 132 L C 2.063 178.957 176.870 0.041 0.000 1.076 132 L CA 2.095 56.944 54.840 0.016 0.000 0.749 132 L CB -1.007 41.066 42.059 0.023 0.000 0.893 132 L HN 0.375 nan 8.230 nan 0.000 0.432 133 S N 0.397 116.139 115.700 0.069 0.000 2.356 133 S HA -0.128 4.341 4.470 -0.002 0.000 0.223 133 S C 2.151 176.804 174.600 0.087 0.000 1.032 133 S CA 1.303 59.570 58.200 0.111 0.000 1.005 133 S CB -0.379 62.966 63.200 0.242 0.000 0.867 133 S HN 0.691 nan 8.310 nan 0.000 0.449 134 A N 1.221 124.096 122.820 0.090 0.000 1.940 134 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 134 A C 2.118 179.806 177.584 0.174 0.000 1.176 134 A CA 1.488 53.603 52.037 0.129 0.000 0.631 134 A CB -0.709 18.323 19.000 0.052 0.000 0.814 134 A HN 0.416 nan 8.150 nan 0.000 0.446 135 L N -0.021 121.304 121.223 0.169 0.000 2.005 135 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 135 L C 2.452 179.319 176.870 -0.005 0.000 1.072 135 L CA 2.118 57.013 54.840 0.093 0.000 0.744 135 L CB -0.606 41.504 42.059 0.084 0.000 0.895 135 L HN 0.179 nan 8.230 nan 0.000 0.433 136 V N -1.139 118.783 119.914 0.013 0.000 2.295 136 V HA -0.256 3.864 4.120 -0.002 0.000 0.246 136 V C 2.467 178.550 176.094 -0.018 0.000 1.049 136 V CA 1.614 63.912 62.300 -0.004 0.000 1.024 136 V CB -0.830 30.999 31.823 0.010 0.000 0.648 136 V HN 0.347 nan 8.190 nan 0.000 0.447 137 V N -0.050 119.856 119.914 -0.012 0.000 2.223 137 V HA -0.284 3.836 4.120 -0.002 0.000 0.244 137 V C 2.521 178.582 176.094 -0.055 0.000 1.045 137 V CA 2.315 64.591 62.300 -0.040 0.000 1.000 137 V CB -0.816 30.972 31.823 -0.059 0.000 0.635 137 V HN 0.505 nan 8.190 nan 0.000 0.445 138 E N -0.061 120.116 120.200 -0.038 0.000 2.171 138 E HA -0.238 4.111 4.350 -0.002 0.000 0.197 138 E C 1.858 178.406 176.600 -0.085 0.000 0.997 138 E CA 1.228 57.593 56.400 -0.057 0.000 0.810 138 E CB -0.373 29.313 29.700 -0.024 0.000 0.738 138 E HN 0.464 nan 8.360 nan 0.000 0.467 139 L N -0.940 120.231 121.223 -0.086 0.000 2.023 139 L HA -0.101 4.239 4.340 -0.002 0.000 0.205 139 L C 2.156 178.996 176.870 -0.050 0.000 1.073 139 L CA 1.171 55.965 54.840 -0.078 0.000 0.745 139 L CB -0.501 41.513 42.059 -0.076 0.000 0.900 139 L HN 0.038 nan 8.230 nan 0.000 0.435 140 V N -0.140 119.749 119.914 -0.042 0.000 2.233 140 V HA -0.338 3.781 4.120 -0.002 0.000 0.247 140 V C 2.523 178.601 176.094 -0.026 0.000 1.050 140 V CA 2.228 64.510 62.300 -0.030 0.000 1.010 140 V CB -0.687 31.119 31.823 -0.028 0.000 0.637 140 V HN 0.406 nan 8.190 nan 0.000 0.444 141 L N -0.210 120.987 121.223 -0.044 0.000 1.989 141 L HA -0.195 4.144 4.340 -0.002 0.000 0.211 141 L C 2.691 179.559 176.870 -0.002 0.000 1.071 141 L CA 1.889 56.701 54.840 -0.047 0.000 0.749 141 L CB -0.913 41.076 42.059 -0.116 0.000 0.890 141 L HN 0.316 nan 8.230 nan 0.000 0.431 142 S N 0.078 115.767 115.700 -0.019 0.000 2.369 142 S HA -0.290 4.179 4.470 -0.002 0.000 0.225 142 S C 2.188 176.831 174.600 0.071 0.000 1.043 142 S CA 1.543 59.765 58.200 0.038 0.000 1.074 142 S CB -0.526 62.669 63.200 -0.008 0.000 0.962 142 S HN 0.523 nan 8.310 nan 0.000 0.433 143 A N 1.587 124.415 122.820 0.013 0.000 1.859 143 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 143 A C 2.419 180.004 177.584 0.001 0.000 1.209 143 A CA 2.172 54.203 52.037 -0.010 0.000 0.639 143 A CB -1.740 17.246 19.000 -0.023 0.000 0.835 143 A HN 0.562 nan 8.150 nan 0.000 0.450 144 G N -1.390 107.422 108.800 0.020 0.000 2.513 144 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.219 144 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.219 144 G C 1.454 176.403 174.900 0.082 0.000 1.160 144 G CA 1.384 46.504 45.100 0.033 0.000 0.767 144 G HN 0.485 nan 8.290 nan 0.000 0.571 145 F N 0.855 120.769 119.950 -0.061 0.000 2.126 145 F HA -0.045 4.481 4.527 -0.002 0.000 0.299 145 F C 2.352 178.117 175.800 -0.058 0.000 1.096 145 F CA 0.884 58.851 58.000 -0.054 0.000 1.255 145 F CB -0.249 38.718 39.000 -0.055 0.000 0.997 145 F HN 0.020 nan 8.300 nan 0.000 0.479 146 L N -0.208 120.954 121.223 -0.101 0.000 2.093 146 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 146 L C 2.452 179.180 176.870 -0.237 0.000 1.085 146 L CA 1.243 55.947 54.840 -0.226 0.000 0.755 146 L CB -1.516 40.440 42.059 -0.171 0.000 0.904 146 L HN 0.313 nan 8.230 nan 0.000 0.435 147 L N -0.360 120.745 121.223 -0.197 0.000 2.012 147 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 147 L C 2.442 179.175 176.870 -0.227 0.000 1.073 147 L CA 1.738 56.457 54.840 -0.202 0.000 0.748 147 L CB -0.959 41.057 42.059 -0.071 0.000 0.891 147 L HN -0.027 nan 8.230 nan 0.000 0.431 148 V N 0.058 119.885 119.914 -0.145 0.000 2.343 148 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 148 V C 2.630 178.606 176.094 -0.197 0.000 1.051 148 V CA 2.074 64.299 62.300 -0.125 0.000 1.036 148 V CB -0.485 31.319 31.823 -0.032 0.000 0.654 148 V HN 0.456 nan 8.190 nan 0.000 0.451 149 I N -0.558 119.854 120.570 -0.263 0.000 2.127 149 I HA -0.295 3.874 4.170 -0.002 0.000 0.241 149 I C 2.542 178.518 176.117 -0.235 0.000 1.075 149 I CA 1.913 63.045 61.300 -0.280 0.000 1.334 149 I CB -0.597 37.192 38.000 -0.352 0.000 1.040 149 I HN 0.358 nan 8.210 nan 0.000 0.405 150 H N 0.468 119.260 119.070 -0.463 0.000 2.353 150 H HA -0.090 4.465 4.556 -0.002 0.000 0.300 150 H C 2.291 177.117 175.328 -0.838 0.000 1.090 150 H CA 1.529 57.208 56.048 -0.616 0.000 1.327 150 H CB -0.833 28.459 29.762 -0.784 0.000 1.383 150 H HN 0.327 nan 8.280 nan 0.000 0.508 151 G N -0.224 108.085 108.800 -0.819 0.000 2.408 151 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 151 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 151 G C 1.817 176.648 174.900 -0.116 0.000 1.150 151 G CA 0.783 45.618 45.100 -0.441 0.000 0.776 151 G HN 0.533 nan 8.290 nan 0.000 0.542 152 A N 0.433 123.176 122.820 -0.128 0.000 2.119 152 A HA 0.148 4.467 4.320 -0.002 0.000 0.217 152 A C 2.367 179.932 177.584 -0.032 0.000 1.153 152 A CA 2.152 54.160 52.037 -0.048 0.000 0.692 152 A CB -0.405 18.562 19.000 -0.055 0.000 0.799 152 A HN 0.475 nan 8.150 nan 0.000 0.458 153 T N -3.345 111.165 114.554 -0.074 0.000 3.023 153 T HA 0.104 4.454 4.350 -0.002 0.000 0.253 153 T C 0.414 175.115 174.700 0.001 0.000 1.038 153 T CA 0.062 62.130 62.100 -0.053 0.000 0.962 153 T CB -0.186 68.612 68.868 -0.117 0.000 1.018 153 T HN 0.290 nan 8.240 nan 0.000 0.521 154 D N 3.017 123.453 120.400 0.061 0.000 2.488 154 D HA -0.020 4.619 4.640 -0.002 0.000 0.238 154 D C 1.318 177.694 176.300 0.125 0.000 1.138 154 D CA 0.074 54.185 54.000 0.185 0.000 0.873 154 D CB 1.167 42.181 40.800 0.356 0.000 1.183 154 D HN 0.497 nan 8.370 nan 0.000 0.458 155 K N 2.741 123.179 120.400 0.064 0.000 2.442 155 K HA -0.179 4.140 4.320 -0.002 0.000 0.200 155 K C 1.222 177.602 176.600 -0.367 0.000 1.045 155 K CA 1.242 57.428 56.287 -0.168 0.000 0.937 155 K CB -0.253 32.077 32.500 -0.285 0.000 0.757 155 K HN 0.325 nan 8.250 nan 0.000 0.474 156 F N 1.150 121.136 119.950 0.059 0.000 2.721 156 F HA 0.302 4.828 4.527 -0.001 0.000 0.301 156 F C 1.300 177.132 175.800 0.054 0.000 1.096 156 F CA -0.463 57.568 58.000 0.053 0.000 1.308 156 F CB 0.308 39.337 39.000 0.050 0.000 1.086 156 F HN 0.028 nan 8.300 nan 0.000 0.587 157 A N 0.399 123.322 122.820 0.172 0.000 2.287 157 A HA 0.513 4.832 4.320 -0.002 0.000 0.273 157 A C -2.134 175.511 177.584 0.102 0.000 1.091 157 A CA -1.376 50.734 52.037 0.123 0.000 0.817 157 A CB -0.510 18.550 19.000 0.100 0.000 1.069 157 A HN -0.066 nan 8.150 nan 0.000 0.492 158 P HA 0.239 nan 4.420 nan 0.000 0.260 158 P C -0.372 177.115 177.300 0.312 0.000 1.185 158 P CA 0.569 63.769 63.100 0.166 0.000 0.763 158 P CB 0.402 32.085 31.700 -0.029 0.000 0.776 159 A N 3.729 126.704 122.820 0.259 0.000 2.488 159 A HA 0.464 4.783 4.320 -0.002 0.000 0.249 159 A C 1.612 179.289 177.584 0.155 0.000 1.083 159 A CA 0.620 52.762 52.037 0.175 0.000 0.768 159 A CB -0.821 18.235 19.000 0.092 0.000 1.017 159 A HN 0.853 nan 8.150 nan 0.000 0.496 160 G N 1.073 109.928 108.800 0.091 0.000 2.253 160 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.251 160 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.251 160 G C 0.546 175.453 174.900 0.012 0.000 0.998 160 G CA 0.788 45.901 45.100 0.020 0.000 0.621 160 G HN 0.730 nan 8.290 nan 0.000 0.524 161 F N 1.691 121.705 119.950 0.107 0.000 2.780 161 F HA 0.467 4.993 4.527 -0.002 0.000 0.299 161 F C 2.745 178.542 175.800 -0.005 0.000 1.146 161 F CA 1.154 59.210 58.000 0.093 0.000 1.428 161 F CB -0.155 38.892 39.000 0.078 0.000 1.115 161 F HN 0.335 nan 8.300 nan 0.000 0.583 162 A N 1.303 124.189 122.820 0.110 0.000 1.881 162 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 162 A C -0.062 177.464 177.584 -0.096 0.000 1.215 162 A CA 2.055 54.090 52.037 -0.003 0.000 0.648 162 A CB -1.993 16.983 19.000 -0.041 0.000 0.832 162 A HN 0.213 nan 8.150 nan 0.000 0.455 163 P HA -0.177 nan 4.420 nan 0.000 0.216 163 P C 1.415 178.573 177.300 -0.238 0.000 1.153 163 P CA 1.289 64.111 63.100 -0.463 0.000 0.858 163 P CB -0.164 30.717 31.700 -1.365 0.000 0.789 164 I N -1.130 119.361 120.570 -0.131 0.000 2.179 164 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 164 I C 2.286 178.466 176.117 0.104 0.000 1.088 164 I CA 1.538 62.901 61.300 0.105 0.000 1.357 164 I CB -0.955 37.210 38.000 0.276 0.000 1.051 164 I HN -0.060 nan 8.210 nan 0.000 0.409 165 A N 1.669 124.542 122.820 0.089 0.000 1.828 165 A HA -0.177 4.142 4.320 -0.002 0.000 0.215 165 A C 2.295 179.928 177.584 0.082 0.000 1.203 165 A CA 1.561 53.645 52.037 0.077 0.000 0.614 165 A CB -0.991 18.040 19.000 0.052 0.000 0.844 165 A HN 0.324 nan 8.150 nan 0.000 0.445 166 I N -0.083 120.517 120.570 0.050 0.000 2.151 166 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 166 I C 2.698 178.964 176.117 0.249 0.000 1.080 166 I CA 1.307 62.669 61.300 0.103 0.000 1.339 166 I CB -0.920 37.069 38.000 -0.019 0.000 1.039 166 I HN 0.451 nan 8.210 nan 0.000 0.409 167 G N 1.384 110.286 108.800 0.171 0.000 2.480 167 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.216 167 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.216 167 G C 1.651 176.656 174.900 0.176 0.000 1.200 167 G CA 0.667 45.883 45.100 0.193 0.000 0.782 167 G HN 0.310 nan 8.290 nan 0.000 0.554 168 L N 0.928 122.238 121.223 0.144 0.000 2.265 168 L HA -0.052 4.287 4.340 -0.002 0.000 0.215 168 L C 3.335 180.277 176.870 0.119 0.000 1.117 168 L CA 0.691 55.602 54.840 0.119 0.000 0.782 168 L CB -0.363 41.760 42.059 0.106 0.000 0.914 168 L HN 0.330 nan 8.230 nan 0.000 0.441 169 A N 0.091 123.010 122.820 0.165 0.000 1.902 169 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 169 A C 2.175 179.823 177.584 0.106 0.000 1.181 169 A CA 1.448 53.598 52.037 0.189 0.000 0.623 169 A CB -0.526 18.677 19.000 0.339 0.000 0.818 169 A HN 0.321 nan 8.150 nan 0.000 0.443 170 L N -0.509 120.765 121.223 0.085 0.000 2.291 170 L HA -0.000 4.339 4.340 -0.002 0.000 0.214 170 L C 2.199 179.109 176.870 0.066 0.000 1.120 170 L CA 2.233 57.005 54.840 -0.113 0.000 0.799 170 L CB -0.608 41.389 42.059 -0.104 0.000 0.925 170 L HN 0.334 nan 8.230 nan 0.000 0.446 171 T N -0.829 113.776 114.554 0.085 0.000 2.937 171 T HA -0.062 4.287 4.350 -0.002 0.000 0.260 171 T C 1.688 176.427 174.700 0.065 0.000 1.051 171 T CA 1.101 63.255 62.100 0.089 0.000 1.141 171 T CB -0.135 68.781 68.868 0.079 0.000 0.879 171 T HN 0.254 nan 8.240 nan 0.000 0.459 172 L N 1.784 123.032 121.223 0.043 0.000 1.994 172 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 172 L C 2.100 178.954 176.870 -0.026 0.000 1.071 172 L CA 1.607 56.458 54.840 0.019 0.000 0.745 172 L CB -0.941 41.134 42.059 0.027 0.000 0.892 172 L HN 0.241 nan 8.230 nan 0.000 0.431 173 I N -0.629 119.896 120.570 -0.074 0.000 2.151 173 I HA -0.401 3.768 4.170 -0.002 0.000 0.243 173 I C 2.434 178.396 176.117 -0.258 0.000 1.080 173 I CA 1.870 63.055 61.300 -0.191 0.000 1.339 173 I CB -0.597 37.203 38.000 -0.333 0.000 1.039 173 I HN 0.421 nan 8.210 nan 0.000 0.409 174 H N 0.212 119.155 119.070 -0.212 0.000 2.423 174 H HA -0.037 4.518 4.556 -0.001 0.000 0.297 174 H C 2.195 177.418 175.328 -0.175 0.000 1.075 174 H CA 1.040 56.948 56.048 -0.234 0.000 1.342 174 H CB -0.040 29.587 29.762 -0.225 0.000 1.395 174 H HN 0.238 nan 8.280 nan 0.000 0.530 175 L N -0.117 121.106 121.223 -0.000 0.000 2.191 175 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 175 L C 1.645 178.478 176.870 -0.061 0.000 1.103 175 L CA 1.043 55.879 54.840 -0.007 0.000 0.769 175 L CB -0.191 41.879 42.059 0.018 0.000 0.908 175 L HN 0.362 nan 8.230 nan 0.000 0.438 176 I N -1.413 119.097 120.570 -0.100 0.000 2.585 176 I HA -0.098 4.071 4.170 -0.002 0.000 0.254 176 I C 1.458 177.466 176.117 -0.182 0.000 1.129 176 I CA 0.874 62.104 61.300 -0.117 0.000 1.455 176 I CB 0.008 37.946 38.000 -0.104 0.000 1.111 176 I HN 0.191 nan 8.210 nan 0.000 0.433 177 S N -0.650 114.902 115.700 -0.248 0.000 2.843 177 S HA 0.412 4.881 4.470 -0.002 0.000 0.249 177 S C 1.079 175.460 174.600 -0.365 0.000 1.047 177 S CA -0.476 57.545 58.200 -0.298 0.000 1.042 177 S CB -0.257 62.784 63.200 -0.266 0.000 0.936 177 S HN 0.217 nan 8.310 nan 0.000 0.531 178 I N 1.775 122.088 120.570 -0.428 0.000 2.233 178 I HA 0.027 4.196 4.170 -0.002 0.000 0.243 178 I C -1.020 174.757 176.117 -0.566 0.000 1.093 178 I CA 0.273 61.248 61.300 -0.542 0.000 1.380 178 I CB -0.966 36.550 38.000 -0.807 0.000 1.067 178 I HN 0.213 nan 8.210 nan 0.000 0.413 179 P HA -0.115 nan 4.420 nan 0.000 0.219 179 P C 1.681 178.751 177.300 -0.384 0.000 1.146 179 P CA 1.101 63.986 63.100 -0.358 0.000 0.808 179 P CB 0.085 31.659 31.700 -0.210 0.000 0.779 180 V N -0.494 119.102 119.914 -0.530 0.000 2.251 180 V HA -0.119 4.000 4.120 -0.002 0.000 0.237 180 V C 2.183 178.194 176.094 -0.139 0.000 1.040 180 V CA 2.631 64.609 62.300 -0.536 0.000 1.005 180 V CB -1.712 29.818 31.823 -0.487 0.000 0.645 180 V HN 0.187 nan 8.190 nan 0.000 0.458 181 T N -3.571 110.932 114.554 -0.084 0.000 3.054 181 T HA 0.210 4.559 4.350 -0.002 0.000 0.255 181 T C 0.871 175.526 174.700 -0.074 0.000 1.035 181 T CA 0.584 62.731 62.100 0.078 0.000 0.941 181 T CB -0.322 68.721 68.868 0.291 0.000 1.026 181 T HN 0.449 nan 8.240 nan 0.000 0.533 182 N N 0.579 119.175 118.700 -0.174 0.000 2.948 182 N HA -0.195 4.544 4.740 -0.002 0.000 0.239 182 N C -0.704 174.639 175.510 -0.279 0.000 0.954 182 N CA 1.111 54.036 53.050 -0.209 0.000 0.941 182 N CB -2.130 36.297 38.487 -0.100 0.000 1.101 182 N HN 0.674 nan 8.380 nan 0.000 0.579 183 T N -1.651 112.701 114.554 -0.337 0.000 0.673 183 T HA -0.171 4.178 4.350 -0.002 0.000 0.759 183 T C 0.527 174.930 174.700 -0.496 0.000 0.990 183 T CA 0.999 62.802 62.100 -0.495 0.000 4.006 183 T CB -1.195 67.121 68.868 -0.921 0.000 2.263 183 T HN 0.538 nan 8.240 nan 0.000 0.391 184 S N 1.494 116.966 115.700 -0.379 0.000 3.037 184 S HA 0.433 4.902 4.470 -0.002 0.000 0.173 184 S C 1.601 176.037 174.600 -0.274 0.000 0.681 184 S CA 0.870 58.875 58.200 -0.325 0.000 0.807 184 S CB 0.204 63.262 63.200 -0.236 0.000 0.789 184 S HN 1.681 nan 8.310 nan 0.000 0.637 185 V N 2.055 121.873 119.914 -0.161 0.000 2.666 185 V HA -0.147 3.972 4.120 -0.002 0.000 0.147 185 V C -0.209 175.813 176.094 -0.120 0.000 0.450 185 V CA 1.375 63.581 62.300 -0.157 0.000 1.232 185 V CB -2.351 29.298 31.823 -0.290 0.000 1.437 185 V HN 0.765 nan 8.190 nan 0.000 1.056 186 N N -1.148 117.471 118.700 -0.135 0.000 2.599 186 N HA 0.299 5.038 4.740 -0.002 0.000 0.283 186 N C -1.894 173.480 175.510 -0.227 0.000 1.160 186 N CA -1.108 51.867 53.050 -0.125 0.000 0.869 186 N CB 2.660 41.110 38.487 -0.062 0.000 1.448 186 N HN -0.091 nan 8.380 nan 0.000 0.535 187 P HA -0.060 nan 4.420 nan 0.000 0.214 187 P C 1.135 178.041 177.300 -0.656 0.000 1.163 187 P CA 1.739 64.305 63.100 -0.890 0.000 0.883 187 P CB 0.330 31.076 31.700 -1.589 0.000 0.788 188 A N -0.024 122.556 122.820 -0.400 0.000 1.908 188 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 188 A C 2.427 180.000 177.584 -0.019 0.000 1.181 188 A CA 1.696 53.676 52.037 -0.095 0.000 0.627 188 A CB -1.214 17.795 19.000 0.014 0.000 0.818 188 A HN 0.003 nan 8.150 nan 0.000 0.445 189 R N -0.019 120.460 120.500 -0.035 0.000 2.070 189 R HA -0.110 4.229 4.340 -0.002 0.000 0.233 189 R C 2.314 178.608 176.300 -0.009 0.000 1.137 189 R CA 2.013 58.120 56.100 0.011 0.000 0.945 189 R CB -0.669 29.652 30.300 0.036 0.000 0.845 189 R HN 0.473 nan 8.270 nan 0.000 0.430 190 S N 0.188 115.841 115.700 -0.079 0.000 2.374 190 S HA -0.151 4.318 4.470 -0.002 0.000 0.227 190 S C 1.890 176.517 174.600 0.045 0.000 1.037 190 S CA 2.012 60.168 58.200 -0.074 0.000 1.024 190 S CB -0.412 62.728 63.200 -0.100 0.000 0.861 190 S HN 0.514 nan 8.310 nan 0.000 0.456 191 T N 2.567 117.179 114.554 0.098 0.000 2.569 191 T HA -0.148 4.201 4.350 -0.002 0.000 0.263 191 T C 2.140 176.960 174.700 0.200 0.000 1.074 191 T CA 1.441 63.675 62.100 0.223 0.000 1.176 191 T CB -0.920 68.146 68.868 0.329 0.000 0.863 191 T HN 0.482 nan 8.240 nan 0.000 0.410 192 A N 1.706 124.642 122.820 0.192 0.000 1.883 192 A HA -0.232 4.087 4.320 -0.002 0.000 0.222 192 A C 2.684 180.470 177.584 0.337 0.000 1.339 192 A CA 3.469 55.649 52.037 0.239 0.000 0.692 192 A CB -1.583 17.508 19.000 0.151 0.000 0.845 192 A HN 0.598 nan 8.150 nan 0.000 0.467 193 V N -2.168 117.907 119.914 0.268 0.000 2.407 193 V HA -0.045 4.074 4.120 -0.002 0.000 0.248 193 V C 2.668 178.979 176.094 0.362 0.000 1.055 193 V CA 1.941 64.506 62.300 0.442 0.000 1.049 193 V CB -1.954 30.007 31.823 0.229 0.000 0.662 193 V HN 0.758 nan 8.190 nan 0.000 0.455 194 A N 1.416 124.334 122.820 0.164 0.000 1.884 194 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 194 A C 2.232 179.821 177.584 0.008 0.000 1.197 194 A CA 2.731 54.782 52.037 0.023 0.000 0.637 194 A CB -0.890 18.139 19.000 0.047 0.000 0.827 194 A HN 0.581 nan 8.150 nan 0.000 0.450 195 I N -1.891 118.723 120.570 0.075 0.000 2.145 195 I HA -0.315 3.854 4.170 -0.002 0.000 0.244 195 I C 2.142 178.114 176.117 -0.242 0.000 1.075 195 I CA 1.780 63.039 61.300 -0.068 0.000 1.332 195 I CB -0.414 37.557 38.000 -0.049 0.000 1.033 195 I HN 0.348 nan 8.210 nan 0.000 0.410 196 F N 0.232 120.074 119.950 -0.180 0.000 2.615 196 F HA -0.080 4.446 4.527 -0.001 0.000 0.297 196 F C 2.536 178.143 175.800 -0.321 0.000 1.124 196 F CA 0.753 58.519 58.000 -0.391 0.000 1.451 196 F CB -0.534 38.056 39.000 -0.683 0.000 1.103 196 F HN 0.108 nan 8.300 nan 0.000 0.569 197 Q N 0.672 120.451 119.800 -0.035 0.000 2.172 197 Q HA 0.055 4.394 4.340 -0.002 0.000 0.200 197 Q C 2.103 177.983 176.000 -0.199 0.000 0.964 197 Q CA 1.874 57.605 55.803 -0.121 0.000 0.855 197 Q CB -0.240 28.362 28.738 -0.227 0.000 0.918 197 Q HN 0.388 nan 8.270 nan 0.000 0.444 198 G N -1.245 107.427 108.800 -0.213 0.000 2.377 198 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.250 198 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.250 198 G C 0.558 175.354 174.900 -0.173 0.000 1.039 198 G CA 0.527 45.512 45.100 -0.192 0.000 0.625 198 G HN 0.783 nan 8.290 nan 0.000 0.526 199 G N -0.473 108.175 108.800 -0.255 0.000 3.434 199 G HA2 0.418 4.377 3.960 -0.002 0.000 0.192 199 G HA3 0.418 4.377 3.960 -0.002 0.000 0.192 199 G C 1.352 176.131 174.900 -0.201 0.000 1.704 199 G CA 0.605 45.595 45.100 -0.183 0.000 0.936 199 G HN 0.763 nan 8.290 nan 0.000 0.623 200 W N 0.986 122.245 121.300 -0.067 0.000 2.387 200 W HA 0.057 4.716 4.660 -0.002 0.000 0.272 200 W C 1.923 178.377 176.519 -0.109 0.000 1.224 200 W CA 1.106 58.380 57.345 -0.118 0.000 1.210 200 W CB -1.084 28.159 29.460 -0.363 0.000 1.125 200 W HN 0.343 nan 8.180 nan 0.000 0.572 201 A N 2.015 124.213 122.820 -1.038 0.000 1.883 201 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 201 A C 2.205 179.690 177.584 -0.165 0.000 1.186 201 A CA 2.134 53.674 52.037 -0.827 0.000 0.624 201 A CB -0.887 17.598 19.000 -0.857 0.000 0.822 201 A HN 0.231 nan 8.150 nan 0.000 0.444 202 L N -0.891 120.265 121.223 -0.111 0.000 2.179 202 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 202 L C 2.353 179.328 176.870 0.174 0.000 1.096 202 L CA 1.672 56.544 54.840 0.054 0.000 0.779 202 L CB -1.659 40.407 42.059 0.012 0.000 0.922 202 L HN 0.363 nan 8.230 nan 0.000 0.443 203 E N 0.570 120.871 120.200 0.168 0.000 2.160 203 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 203 E C 1.997 178.855 176.600 0.429 0.000 0.991 203 E CA 1.301 57.863 56.400 0.270 0.000 0.810 203 E CB 0.054 29.912 29.700 0.264 0.000 0.742 203 E HN 0.528 nan 8.360 nan 0.000 0.466 204 Q N -1.045 118.993 119.800 0.395 0.000 2.247 204 Q HA 0.109 4.448 4.340 -0.002 0.000 0.211 204 Q C 1.600 177.775 176.000 0.291 0.000 0.861 204 Q CA -0.182 55.849 55.803 0.381 0.000 0.949 204 Q CB 0.296 29.197 28.738 0.272 0.000 1.115 204 Q HN 0.165 nan 8.270 nan 0.000 0.507 205 L N 2.209 123.670 121.223 0.397 0.000 2.137 205 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 205 L C 2.040 179.203 176.870 0.487 0.000 1.085 205 L CA 1.844 56.953 54.840 0.449 0.000 0.760 205 L CB -0.753 41.538 42.059 0.387 0.000 0.893 205 L HN 0.512 nan 8.230 nan 0.000 0.434 206 W N -1.370 120.169 121.300 0.398 0.000 2.355 206 W HA -0.279 4.380 4.660 -0.001 0.000 0.309 206 W C 2.216 178.937 176.519 0.336 0.000 1.206 206 W CA 0.900 58.446 57.345 0.336 0.000 1.284 206 W CB -1.947 27.638 29.460 0.209 0.000 1.145 206 W HN 0.256 nan 8.180 nan 0.000 0.502 207 F N 1.714 120.809 119.950 -1.425 0.000 2.087 207 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 207 F C 1.888 177.217 175.800 -0.784 0.000 1.100 207 F CA 2.104 59.145 58.000 -1.598 0.000 1.226 207 F CB -0.932 37.032 39.000 -1.726 0.000 0.983 207 F HN -0.258 nan 8.300 nan 0.000 0.479 208 F N -2.155 117.745 119.950 -0.083 0.000 2.804 208 F HA 0.016 4.542 4.527 -0.001 0.000 0.303 208 F C 1.239 176.966 175.800 -0.122 0.000 1.154 208 F CA 0.104 58.048 58.000 -0.094 0.000 1.401 208 F CB -0.959 38.047 39.000 0.010 0.000 1.106 208 F HN 0.032 nan 8.300 nan 0.000 0.568 209 W N -1.740 119.578 121.300 0.031 0.000 2.780 209 W HA 0.099 4.758 4.660 -0.001 0.000 0.272 209 W C 2.352 178.876 176.519 0.008 0.000 1.116 209 W CA 0.779 58.167 57.345 0.071 0.000 1.600 209 W CB -0.702 28.836 29.460 0.130 0.000 1.086 209 W HN -0.264 nan 8.180 nan 0.000 0.584 210 V N 0.296 120.344 119.914 0.224 0.000 2.216 210 V HA -0.269 3.850 4.120 -0.002 0.000 0.243 210 V C 1.828 177.880 176.094 -0.070 0.000 1.044 210 V CA 2.621 64.985 62.300 0.106 0.000 0.995 210 V CB -1.031 30.890 31.823 0.162 0.000 0.633 210 V HN 0.003 nan 8.190 nan 0.000 0.446 211 V N 0.894 120.615 119.914 -0.322 0.000 2.278 211 V HA -0.206 3.913 4.120 -0.002 0.000 0.251 211 V C 0.303 176.271 176.094 -0.210 0.000 1.062 211 V CA 2.987 65.052 62.300 -0.391 0.000 1.038 211 V CB -2.394 28.936 31.823 -0.821 0.000 0.646 211 V HN 0.521 nan 8.190 nan 0.000 0.447 212 P HA -0.098 nan 4.420 nan 0.000 0.216 212 P C 1.788 179.074 177.300 -0.023 0.000 1.153 212 P CA 1.516 64.568 63.100 -0.080 0.000 0.848 212 P CB -0.065 31.590 31.700 -0.075 0.000 0.787 213 I N -1.809 118.770 120.570 0.014 0.000 2.617 213 I HA -0.125 4.044 4.170 -0.002 0.000 0.256 213 I C 2.021 178.176 176.117 0.064 0.000 1.167 213 I CA 0.780 62.121 61.300 0.069 0.000 1.469 213 I CB -0.498 37.587 38.000 0.141 0.000 1.098 213 I HN -0.168 nan 8.210 nan 0.000 0.436 214 V N 1.284 121.216 119.914 0.030 0.000 2.244 214 V HA -0.161 3.958 4.120 -0.002 0.000 0.244 214 V C 2.724 178.818 176.094 0.001 0.000 1.042 214 V CA 2.219 64.531 62.300 0.021 0.000 1.006 214 V CB -1.461 30.356 31.823 -0.010 0.000 0.641 214 V HN 0.516 nan 8.190 nan 0.000 0.446 215 G N 0.225 109.010 108.800 -0.026 0.000 2.469 215 G HA2 -0.231 3.729 3.960 -0.002 0.000 0.219 215 G HA3 -0.231 3.729 3.960 -0.002 0.000 0.219 215 G C 1.634 176.525 174.900 -0.015 0.000 1.150 215 G CA 1.163 46.246 45.100 -0.028 0.000 0.763 215 G HN 0.613 nan 8.290 nan 0.000 0.561 216 G N 0.789 109.591 108.800 0.003 0.000 2.422 216 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.218 216 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.218 216 G C 1.774 176.663 174.900 -0.019 0.000 1.146 216 G CA 0.830 45.932 45.100 0.003 0.000 0.769 216 G HN 0.469 nan 8.290 nan 0.000 0.547 217 I N 0.345 120.921 120.570 0.011 0.000 2.286 217 I HA -0.071 4.098 4.170 -0.002 0.000 0.245 217 I C 2.628 178.716 176.117 -0.047 0.000 1.104 217 I CA 0.567 61.868 61.300 0.002 0.000 1.397 217 I CB -0.172 37.864 38.000 0.060 0.000 1.072 217 I HN 0.143 nan 8.210 nan 0.000 0.417 218 I N 0.823 121.371 120.570 -0.036 0.000 2.127 218 I HA -0.246 3.923 4.170 -0.002 0.000 0.241 218 I C 2.725 178.799 176.117 -0.072 0.000 1.075 218 I CA 1.804 63.077 61.300 -0.046 0.000 1.334 218 I CB -1.022 36.959 38.000 -0.033 0.000 1.040 218 I HN 0.267 nan 8.210 nan 0.000 0.405 219 G N 0.464 109.214 108.800 -0.083 0.000 2.476 219 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 219 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 219 G C 1.712 176.474 174.900 -0.229 0.000 1.164 219 G CA 0.946 45.973 45.100 -0.121 0.000 0.768 219 G HN 0.520 nan 8.290 nan 0.000 0.560 220 G N 0.653 109.275 108.800 -0.296 0.000 2.422 220 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.218 220 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.218 220 G C 1.778 176.529 174.900 -0.248 0.000 1.146 220 G CA 0.703 45.504 45.100 -0.498 0.000 0.769 220 G HN 0.433 nan 8.290 nan 0.000 0.547 221 L N 0.367 121.502 121.223 -0.148 0.000 2.156 221 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 221 L C 2.700 179.528 176.870 -0.070 0.000 1.095 221 L CA 0.076 54.857 54.840 -0.099 0.000 0.770 221 L CB -0.316 41.688 42.059 -0.092 0.000 0.914 221 L HN 0.097 nan 8.230 nan 0.000 0.439 222 I N -0.611 119.920 120.570 -0.064 0.000 2.286 222 I HA -0.330 3.839 4.170 -0.002 0.000 0.248 222 I C 2.433 178.546 176.117 -0.007 0.000 1.115 222 I CA 1.897 63.176 61.300 -0.035 0.000 1.392 222 I CB -0.725 37.260 38.000 -0.024 0.000 1.065 222 I HN 0.279 nan 8.210 nan 0.000 0.418 223 Y N 1.214 121.436 120.300 -0.130 0.000 2.269 223 Y HA -0.103 4.446 4.550 -0.002 0.000 0.294 223 Y C 2.799 178.678 175.900 -0.035 0.000 1.120 223 Y CA 1.171 59.223 58.100 -0.081 0.000 1.159 223 Y CB -0.097 38.303 38.460 -0.100 0.000 1.024 223 Y HN -0.068 nan 8.280 nan 0.000 0.532 224 R N 0.028 120.552 120.500 0.040 0.000 2.081 224 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 224 R C 1.575 177.824 176.300 -0.085 0.000 1.131 224 R CA 2.209 58.309 56.100 0.000 0.000 0.960 224 R CB -0.742 29.563 30.300 0.009 0.000 0.856 224 R HN 0.356 nan 8.270 nan 0.000 0.436 225 T N 1.010 115.512 114.554 -0.088 0.000 2.837 225 T HA 0.076 4.425 4.350 -0.002 0.000 0.248 225 T C 1.920 176.555 174.700 -0.109 0.000 1.033 225 T CA 1.132 63.179 62.100 -0.088 0.000 1.150 225 T CB -0.046 68.781 68.868 -0.068 0.000 0.865 225 T HN 0.158 nan 8.240 nan 0.000 0.425 226 L N -0.099 121.055 121.223 -0.115 0.000 2.221 226 L HA 0.281 4.620 4.340 -0.002 0.000 0.202 226 L C 0.186 176.950 176.870 -0.176 0.000 1.074 226 L CA -0.054 54.716 54.840 -0.116 0.000 0.795 226 L CB -0.143 41.871 42.059 -0.075 0.000 0.960 226 L HN 0.128 nan 8.230 nan 0.000 0.458 227 L N 0.000 121.057 121.223 -0.277 0.000 2.949 227 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 227 L CA 0.000 54.557 54.840 -0.471 0.000 0.813 227 L CB 0.000 41.822 42.059 -0.395 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502