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 3f7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 V N 3.257 123.172 119.914 0.002 0.000 2.539 2 V HA -0.132 3.988 4.120 0.000 0.000 0.300 2 V C 1.447 177.542 176.094 0.002 0.000 1.019 2 V CA 1.123 63.429 62.300 0.010 0.000 1.160 2 V CB 0.045 31.874 31.823 0.010 0.000 0.901 2 V HN 0.755 nan 8.190 nan 0.000 0.481 3 Q N 3.698 123.505 119.800 0.012 0.000 2.212 3 Q HA 0.134 4.474 4.340 0.000 0.000 0.199 3 Q C -0.334 175.658 176.000 -0.012 0.000 0.950 3 Q CA 0.602 56.405 55.803 -0.000 0.000 0.863 3 Q CB 0.232 28.981 28.738 0.019 0.000 0.944 3 Q HN 0.516 nan 8.270 nan 0.000 0.465 4 L N 1.183 122.405 121.223 -0.002 0.000 2.349 4 L HA 0.291 4.631 4.340 0.000 0.000 0.278 4 L C -1.024 175.839 176.870 -0.012 0.000 0.996 4 L CA 0.017 54.842 54.840 -0.025 0.000 0.825 4 L CB 1.954 43.989 42.059 -0.041 0.000 1.243 4 L HN -0.031 nan 8.230 nan 0.000 0.412 5 Q N 3.803 123.588 119.800 -0.025 0.000 2.372 5 Q HA 0.519 4.859 4.340 0.000 0.000 0.259 5 Q C -1.042 174.952 176.000 -0.009 0.000 0.993 5 Q CA -0.395 55.401 55.803 -0.012 0.000 0.854 5 Q CB 1.792 30.521 28.738 -0.016 0.000 1.231 5 Q HN 0.505 nan 8.270 nan 0.000 0.462 6 Q N 2.696 122.501 119.800 0.008 0.000 2.337 6 Q HA 0.435 4.775 4.340 0.000 0.000 0.266 6 Q C -2.416 173.593 176.000 0.014 0.000 1.023 6 Q CA -2.297 53.521 55.803 0.026 0.000 0.829 6 Q CB 1.677 30.443 28.738 0.047 0.000 1.306 6 Q HN 0.332 nan 8.270 nan 0.000 0.449 7 P HA -0.044 nan 4.420 nan 0.000 0.262 7 P C 0.776 178.065 177.300 -0.017 0.000 1.199 7 P CA 0.332 63.431 63.100 -0.002 0.000 0.763 7 P CB 0.625 32.328 31.700 0.005 0.000 0.790 8 G N 3.142 111.920 108.800 -0.038 0.000 2.505 8 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 8 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 8 G C 0.485 175.340 174.900 -0.075 0.000 1.145 8 G CA 1.054 46.118 45.100 -0.061 0.000 0.761 8 G HN 0.762 nan 8.290 nan 0.000 0.571 9 A N -1.727 121.046 122.820 -0.078 0.000 2.593 9 A HA 0.760 5.080 4.320 0.000 0.000 0.290 9 A C -1.390 176.161 177.584 -0.055 0.000 1.126 9 A CA -0.612 51.375 52.037 -0.084 0.000 0.695 9 A CB 1.609 20.520 19.000 -0.148 0.000 1.290 9 A HN 0.034 nan 8.150 nan 0.000 0.414 10 E N 0.404 120.579 120.200 -0.042 0.000 2.415 10 E HA 0.281 4.631 4.350 0.000 0.000 0.302 10 E C -1.963 174.630 176.600 -0.012 0.000 0.907 10 E CA -0.503 55.884 56.400 -0.020 0.000 0.798 10 E CB 1.812 31.506 29.700 -0.009 0.000 1.315 10 E HN 0.537 nan 8.360 nan 0.000 0.396 11 L N 2.708 123.930 121.223 -0.002 0.000 2.357 11 L HA 0.591 4.931 4.340 0.000 0.000 0.273 11 L C -0.969 175.924 176.870 0.038 0.000 1.080 11 L CA -0.451 54.403 54.840 0.023 0.000 0.803 11 L CB 1.503 43.594 42.059 0.052 0.000 1.174 11 L HN 0.315 nan 8.230 nan 0.000 0.443 12 V N 3.853 123.799 119.914 0.054 0.000 2.891 12 V HA 0.401 4.521 4.120 0.000 0.000 0.304 12 V C -0.632 175.498 176.094 0.060 0.000 1.171 12 V CA -1.124 61.204 62.300 0.046 0.000 0.943 12 V CB 1.996 33.837 31.823 0.029 0.000 1.037 12 V HN 0.674 nan 8.190 nan 0.000 0.427 13 K N 4.810 125.239 120.400 0.049 0.000 2.205 13 K HA 0.410 4.730 4.320 0.000 0.000 0.279 13 K C -2.511 174.110 176.600 0.035 0.000 1.027 13 K CA -1.631 54.684 56.287 0.047 0.000 0.932 13 K CB 1.055 33.576 32.500 0.036 0.000 1.032 13 K HN 0.411 nan 8.250 nan 0.000 0.466 14 P HA -0.186 nan 4.420 nan 0.000 0.261 14 P C 0.648 177.958 177.300 0.017 0.000 1.165 14 P CA 1.122 64.239 63.100 0.028 0.000 0.759 14 P CB 0.475 32.191 31.700 0.027 0.000 0.772 15 G N 1.566 110.374 108.800 0.012 0.000 2.268 15 G HA2 -0.204 3.756 3.960 0.000 0.000 0.240 15 G HA3 -0.204 3.756 3.960 0.000 0.000 0.240 15 G C 0.458 175.357 174.900 -0.002 0.000 1.010 15 G CA 0.254 45.356 45.100 0.004 0.000 0.618 15 G HN 0.888 nan 8.290 nan 0.000 0.516 16 A N -0.121 122.700 122.820 0.002 0.000 2.267 16 A HA 0.865 5.185 4.320 0.000 0.000 0.271 16 A C 0.791 178.367 177.584 -0.014 0.000 1.131 16 A CA 1.106 53.141 52.037 -0.004 0.000 0.818 16 A CB 0.676 19.679 19.000 0.004 0.000 1.118 16 A HN 2.124 nan 8.150 nan 0.000 0.501 17 S N -1.561 114.125 115.700 -0.023 0.000 2.540 17 S HA 0.590 5.060 4.470 0.000 0.000 0.275 17 S C -1.108 173.465 174.600 -0.045 0.000 1.123 17 S CA -0.364 57.812 58.200 -0.040 0.000 0.907 17 S CB 1.157 64.327 63.200 -0.050 0.000 1.081 17 S HN 1.859 nan 8.310 nan 0.000 0.476 18 V N 2.314 122.189 119.914 -0.064 0.000 2.769 18 V HA 0.713 4.833 4.120 0.000 0.000 0.312 18 V C -0.970 175.065 176.094 -0.098 0.000 1.061 18 V CA -0.816 61.444 62.300 -0.066 0.000 0.931 18 V CB 1.900 33.689 31.823 -0.057 0.000 1.010 18 V HN 1.064 nan 8.190 nan 0.000 0.433 19 K N 6.659 127.016 120.400 -0.071 0.000 2.414 19 K HA 0.481 4.801 4.320 0.000 0.000 0.251 19 K C -0.750 175.823 176.600 -0.045 0.000 1.037 19 K CA -0.531 55.715 56.287 -0.070 0.000 0.980 19 K CB 0.678 33.165 32.500 -0.021 0.000 1.280 19 K HN 0.727 nan 8.250 nan 0.000 0.451 20 L N 2.007 123.141 121.223 -0.149 0.000 2.476 20 L HA 0.198 4.538 4.340 0.000 0.000 0.255 20 L C 0.665 177.498 176.870 -0.062 0.000 1.218 20 L CA -0.127 54.642 54.840 -0.120 0.000 0.819 20 L CB 0.942 42.866 42.059 -0.225 0.000 1.119 20 L HN 0.711 nan 8.230 nan 0.000 0.485 21 S N -0.949 114.766 115.700 0.024 0.000 2.732 21 S HA 0.670 5.140 4.470 0.000 0.000 0.293 21 S C -1.016 173.658 174.600 0.123 0.000 1.159 21 S CA -0.863 57.308 58.200 -0.048 0.000 0.847 21 S CB 2.058 65.195 63.200 -0.106 0.000 1.169 21 S HN 0.754 nan 8.310 nan 0.000 0.501 22 c N 2.039 120.609 118.600 -0.049 0.000 3.096 22 c HA 0.523 5.093 4.570 0.000 0.000 0.391 22 c C -1.368 172.641 174.090 -0.136 0.000 1.085 22 c CA -0.574 55.731 56.329 -0.039 0.000 1.289 22 c CB -0.358 42.127 42.510 -0.042 0.000 1.685 22 c HN 1.139 nan 8.230 nan 0.000 0.515 23 K N 4.950 125.287 120.400 -0.105 0.000 2.185 23 K HA 0.848 5.168 4.320 0.000 0.000 0.269 23 K C 0.085 176.641 176.600 -0.073 0.000 0.987 23 K CA -0.158 56.071 56.287 -0.097 0.000 0.865 23 K CB 1.796 34.256 32.500 -0.067 0.000 1.090 23 K HN 0.750 nan 8.250 nan 0.000 0.450 24 A N 2.226 125.003 122.820 -0.072 0.000 2.240 24 A HA 0.708 5.029 4.320 0.000 0.000 0.292 24 A C -0.391 177.159 177.584 -0.057 0.000 1.121 24 A CA -0.083 51.916 52.037 -0.063 0.000 0.851 24 A CB 0.495 19.454 19.000 -0.068 0.000 1.167 24 A HN 1.099 nan 8.150 nan 0.000 0.503 25 S N -2.692 112.971 115.700 -0.061 0.000 2.645 25 S HA 0.668 5.138 4.470 0.000 0.000 0.268 25 S C 0.029 174.576 174.600 -0.089 0.000 1.110 25 S CA 0.322 58.479 58.200 -0.072 0.000 0.823 25 S CB 0.239 63.404 63.200 -0.059 0.000 1.091 25 S HN 2.888 nan 8.310 nan 0.000 0.466 26 G N 0.606 109.327 108.800 -0.132 0.000 2.484 26 G HA2 -0.102 3.858 3.960 0.000 0.000 0.225 26 G HA3 -0.102 3.858 3.960 0.000 0.000 0.225 26 G C -0.766 173.987 174.900 -0.244 0.000 1.250 26 G CA -0.291 44.691 45.100 -0.197 0.000 0.926 26 G HN 1.315 nan 8.290 nan 0.000 0.581 27 Y N 1.883 122.097 120.300 -0.144 0.000 2.346 27 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 27 Y C 1.316 176.892 175.900 -0.540 0.000 1.178 27 Y CA 0.807 58.715 58.100 -0.321 0.000 1.331 27 Y CB 1.448 39.756 38.460 -0.253 0.000 1.253 27 Y HN 0.827 nan 8.280 nan 0.000 0.529 28 T N 0.457 114.665 114.554 -0.576 0.000 2.912 28 T HA 0.743 5.093 4.350 0.000 0.000 0.299 28 T C -1.097 173.134 174.700 -0.782 0.000 1.052 28 T CA -0.826 60.931 62.100 -0.572 0.000 0.996 28 T CB 1.204 69.933 68.868 -0.230 0.000 1.070 28 T HN 0.313 nan 8.240 nan 0.000 0.465 29 F N -0.125 119.846 119.950 0.034 0.000 2.706 29 F HA 0.692 5.219 4.527 0.000 0.000 0.328 29 F C 1.653 177.445 175.800 -0.014 0.000 1.123 29 F CA -1.432 56.576 58.000 0.013 0.000 0.978 29 F CB 1.380 40.384 39.000 0.007 0.000 1.404 29 F HN 0.608 nan 8.300 nan 0.000 0.497 30 T N -1.441 113.233 114.554 0.199 0.000 3.129 30 T HA -0.017 4.333 4.350 0.000 0.000 0.251 30 T C 1.347 176.064 174.700 0.029 0.000 1.117 30 T CA 1.167 63.309 62.100 0.070 0.000 1.034 30 T CB -0.414 68.489 68.868 0.058 0.000 0.968 30 T HN 0.539 nan 8.240 nan 0.000 0.526 31 S N -0.060 115.703 115.700 0.104 0.000 2.577 31 S HA 0.196 4.666 4.470 0.000 0.000 0.219 31 S C -0.041 174.633 174.600 0.125 0.000 0.962 31 S CA -0.645 57.615 58.200 0.099 0.000 0.921 31 S CB -0.045 63.213 63.200 0.096 0.000 0.789 31 S HN 0.304 nan 8.310 nan 0.000 0.497 32 D N 1.767 122.202 120.400 0.059 0.000 2.304 32 D HA 0.314 4.954 4.640 0.000 0.000 0.250 32 D C -1.128 175.085 176.300 -0.145 0.000 1.107 32 D CA 0.125 54.167 54.000 0.069 0.000 0.885 32 D CB 0.595 41.436 40.800 0.068 0.000 1.192 32 D HN 0.425 nan 8.370 nan 0.000 0.436 33 W N 2.032 123.360 121.300 0.046 0.000 2.587 33 W HA 0.401 5.061 4.660 0.000 0.000 0.324 33 W C -0.266 176.244 176.519 -0.016 0.000 1.040 33 W CA -0.730 56.609 57.345 -0.011 0.000 1.222 33 W CB 1.204 30.655 29.460 -0.015 0.000 1.381 33 W HN 0.068 nan 8.180 nan 0.000 0.483 34 I N 4.514 125.121 120.570 0.060 0.000 2.339 34 I HA 0.232 4.402 4.170 0.000 0.000 0.290 34 I C 0.271 176.304 176.117 -0.140 0.000 0.994 34 I CA -0.863 60.415 61.300 -0.037 0.000 1.191 34 I CB 0.539 38.491 38.000 -0.080 0.000 1.343 34 I HN 0.475 nan 8.210 nan 0.000 0.458 35 H N 4.508 123.477 119.070 -0.169 0.000 2.595 35 H HA 0.369 4.925 4.556 0.000 0.000 0.346 35 H C -1.346 173.623 175.328 -0.598 0.000 1.181 35 H CA -0.435 55.502 56.048 -0.184 0.000 1.242 35 H CB 2.021 31.779 29.762 -0.007 0.000 1.652 35 H HN 0.461 nan 8.280 nan 0.000 0.548 36 W N 0.766 121.983 121.300 -0.138 0.000 2.683 36 W HA 0.444 5.104 4.660 0.000 0.000 0.329 36 W C -1.031 175.451 176.519 -0.062 0.000 1.037 36 W CA -0.501 56.788 57.345 -0.092 0.000 1.232 36 W CB 1.613 31.013 29.460 -0.100 0.000 1.390 36 W HN 0.135 nan 8.180 nan 0.000 0.465 37 V N 3.561 123.636 119.914 0.268 0.000 2.487 37 V HA 0.368 4.488 4.120 0.000 0.000 0.298 37 V C -0.094 176.233 176.094 0.388 0.000 1.028 37 V CA -1.502 60.979 62.300 0.303 0.000 0.860 37 V CB 1.500 33.505 31.823 0.303 0.000 0.991 37 V HN 0.436 nan 8.190 nan 0.000 0.427 38 K N 3.962 124.534 120.400 0.287 0.000 2.144 38 K HA 0.606 4.926 4.320 0.000 0.000 0.270 38 K C -0.589 176.030 176.600 0.031 0.000 1.005 38 K CA -0.453 55.851 56.287 0.030 0.000 0.932 38 K CB 1.134 33.689 32.500 0.092 0.000 1.021 38 K HN 0.775 nan 8.250 nan 0.000 0.462 39 Q N 3.893 123.628 119.800 -0.108 0.000 2.406 39 Q HA 0.207 4.547 4.340 0.000 0.000 0.244 39 Q C -1.462 174.485 176.000 -0.089 0.000 0.884 39 Q CA -0.602 55.203 55.803 0.003 0.000 0.813 39 Q CB 1.112 29.941 28.738 0.152 0.000 1.368 39 Q HN 0.599 nan 8.270 nan 0.000 0.439 40 R N 3.560 124.016 120.500 -0.073 0.000 2.539 40 R HA 0.360 4.700 4.340 0.000 0.000 0.275 40 R C -2.137 174.058 176.300 -0.175 0.000 1.077 40 R CA -1.594 54.418 56.100 -0.147 0.000 1.097 40 R CB 0.369 30.564 30.300 -0.175 0.000 1.018 40 R HN 0.474 nan 8.270 nan 0.000 0.483 41 P HA -0.134 nan 4.420 nan 0.000 0.262 41 P C 0.581 177.765 177.300 -0.193 0.000 1.182 41 P CA 0.968 63.985 63.100 -0.139 0.000 0.761 41 P CB 0.794 32.429 31.700 -0.107 0.000 0.795 42 G N 2.474 111.232 108.800 -0.070 0.000 2.454 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.225 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.225 42 G C 0.224 175.223 174.900 0.164 0.000 1.138 42 G CA 0.080 45.192 45.100 0.020 0.000 0.667 42 G HN 0.750 nan 8.290 nan 0.000 0.512 43 H N 0.837 119.915 119.070 0.014 0.000 2.505 43 H HA 0.511 5.067 4.556 0.000 0.000 0.358 43 H C 1.322 176.664 175.328 0.024 0.000 1.304 43 H CA -0.809 55.251 56.048 0.020 0.000 1.393 43 H CB 0.826 30.603 29.762 0.025 0.000 1.591 43 H HN 0.511 nan 8.280 nan 0.000 0.595 44 G N -0.117 108.786 108.800 0.172 0.000 2.508 44 G HA2 0.342 4.302 3.960 0.000 0.000 0.278 44 G HA3 0.342 4.302 3.960 0.000 0.000 0.278 44 G C -0.407 174.567 174.900 0.122 0.000 1.389 44 G CA -0.808 44.357 45.100 0.108 0.000 1.050 44 G HN 0.393 nan 8.290 nan 0.000 0.522 45 L N -0.136 121.156 121.223 0.115 0.000 2.380 45 L HA 0.399 4.739 4.340 0.000 0.000 0.273 45 L C 0.277 177.266 176.870 0.198 0.000 1.138 45 L CA -0.062 54.876 54.840 0.162 0.000 0.832 45 L CB 1.014 43.172 42.059 0.166 0.000 1.124 45 L HN 0.536 nan 8.230 nan 0.000 0.454 46 E N 2.635 122.971 120.200 0.227 0.000 2.255 46 E HA 0.127 4.477 4.350 0.000 0.000 0.256 46 E C -1.341 175.452 176.600 0.323 0.000 0.887 46 E CA -0.803 55.749 56.400 0.254 0.000 0.782 46 E CB 1.001 30.823 29.700 0.202 0.000 1.214 46 E HN 0.488 nan 8.360 nan 0.000 0.417 47 W N 6.066 127.473 121.300 0.179 0.000 2.257 47 W HA 0.081 4.741 4.660 0.000 0.000 0.337 47 W C -0.005 176.645 176.519 0.219 0.000 1.321 47 W CA 0.414 57.876 57.345 0.195 0.000 1.267 47 W CB 0.466 30.043 29.460 0.194 0.000 1.187 47 W HN 0.661 nan 8.180 nan 0.000 0.565 48 I N 3.984 124.389 120.570 -0.274 0.000 3.194 48 I HA 0.433 4.603 4.170 0.000 0.000 0.271 48 I C 1.338 177.111 176.117 -0.573 0.000 1.150 48 I CA 0.525 61.709 61.300 -0.194 0.000 1.440 48 I CB -0.255 37.757 38.000 0.020 0.000 1.276 48 I HN 0.522 nan 8.210 nan 0.000 0.457 49 G N 0.859 108.992 108.800 -1.111 0.000 2.441 49 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 49 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 49 G C -1.972 172.482 174.900 -0.743 0.000 1.393 49 G CA -0.431 43.997 45.100 -1.120 0.000 0.796 49 G HN 0.124 nan 8.290 nan 0.000 0.494 50 E N -1.270 118.727 120.200 -0.338 0.000 2.433 50 E HA 0.763 5.113 4.350 0.000 0.000 0.278 50 E C -1.885 174.739 176.600 0.040 0.000 0.976 50 E CA -0.978 55.377 56.400 -0.075 0.000 0.793 50 E CB 2.795 32.538 29.700 0.073 0.000 1.311 50 E HN 0.856 nan 8.360 nan 0.000 0.460 51 I N 1.420 122.063 120.570 0.123 0.000 2.841 51 I HA 0.459 4.630 4.170 0.000 0.000 0.298 51 I C -1.681 174.342 176.117 -0.157 0.000 1.304 51 I CA -1.069 60.266 61.300 0.059 0.000 1.019 51 I CB 2.168 40.189 38.000 0.035 0.000 1.282 51 I HN 0.754 nan 8.210 nan 0.000 0.432 52 I N 8.739 129.041 120.570 -0.447 0.000 2.460 52 I HA 0.442 4.612 4.170 0.000 0.000 0.277 52 I C -2.028 173.891 176.117 -0.330 0.000 1.057 52 I CA -2.319 58.490 61.300 -0.817 0.000 1.179 52 I CB 1.500 38.630 38.000 -1.449 0.000 1.329 52 I HN 0.451 nan 8.210 nan 0.000 0.478 53 P HA -0.186 nan 4.420 nan 0.000 0.216 53 P C 1.232 178.488 177.300 -0.074 0.000 1.150 53 P CA 1.257 64.300 63.100 -0.096 0.000 0.843 53 P CB 0.071 31.732 31.700 -0.066 0.000 0.787 54 S N -3.473 112.173 115.700 -0.091 0.000 2.954 54 S HA -0.015 4.455 4.470 0.000 0.000 0.234 54 S C 0.820 175.457 174.600 0.062 0.000 0.978 54 S CA 0.166 58.349 58.200 -0.027 0.000 1.045 54 S CB -1.160 62.023 63.200 -0.029 0.000 0.807 54 S HN 0.212 nan 8.310 nan 0.000 0.508 55 Y N -0.746 119.478 120.300 -0.126 0.000 2.525 55 Y HA 0.329 4.879 4.550 0.000 0.000 0.300 55 Y C 1.427 177.282 175.900 -0.075 0.000 0.988 55 Y CA 0.438 58.481 58.100 -0.094 0.000 0.937 55 Y CB -0.072 38.320 38.460 -0.115 0.000 1.400 55 Y HN 0.353 nan 8.280 nan 0.000 0.572 56 G N 1.716 110.499 108.800 -0.028 0.000 2.195 56 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 56 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 56 G C 0.411 175.328 174.900 0.028 0.000 0.984 56 G CA 0.150 45.224 45.100 -0.044 0.000 0.633 56 G HN 0.460 nan 8.290 nan 0.000 0.525 57 R N 0.877 121.466 120.500 0.149 0.000 2.543 57 R HA 0.622 4.962 4.340 0.000 0.000 0.277 57 R C 0.106 176.489 176.300 0.138 0.000 1.074 57 R CA 0.566 56.783 56.100 0.194 0.000 1.076 57 R CB 0.501 31.008 30.300 0.345 0.000 0.993 57 R HN 0.844 nan 8.270 nan 0.000 0.459 58 A N 3.968 126.859 122.820 0.119 0.000 2.449 58 A HA 0.495 4.815 4.320 0.000 0.000 0.302 58 A C -1.507 176.024 177.584 -0.089 0.000 1.048 58 A CA -1.005 51.025 52.037 -0.013 0.000 0.708 58 A CB 1.638 20.550 19.000 -0.146 0.000 1.274 58 A HN 0.820 nan 8.150 nan 0.000 0.410 59 N N 0.222 118.806 118.700 -0.193 0.000 2.272 59 N HA 0.664 5.404 4.740 0.000 0.000 0.305 59 N C -1.774 173.520 175.510 -0.361 0.000 1.103 59 N CA -0.049 52.962 53.050 -0.065 0.000 0.791 59 N CB 1.668 40.261 38.487 0.176 0.000 1.356 59 N HN 0.570 nan 8.380 nan 0.000 0.486 60 Y N -0.522 119.873 120.300 0.159 0.000 2.536 60 Y HA 0.286 4.836 4.550 0.000 0.000 0.347 60 Y C 0.506 176.543 175.900 0.229 0.000 1.000 60 Y CA -1.195 56.947 58.100 0.069 0.000 1.051 60 Y CB 0.921 39.395 38.460 0.022 0.000 1.259 60 Y HN 0.422 nan 8.280 nan 0.000 0.468 61 N N 1.812 120.732 118.700 0.367 0.000 2.434 61 N HA -0.027 4.713 4.740 0.000 0.000 0.268 61 N C 0.298 175.986 175.510 0.296 0.000 1.256 61 N CA 0.462 53.790 53.050 0.464 0.000 0.914 61 N CB 0.483 39.239 38.487 0.448 0.000 1.088 61 N HN 0.748 nan 8.380 nan 0.000 0.478 62 E N 2.593 122.947 120.200 0.256 0.000 2.427 62 E HA -0.062 4.288 4.350 0.000 0.000 0.196 62 E C 0.936 177.617 176.600 0.135 0.000 1.028 62 E CA 0.394 56.897 56.400 0.172 0.000 0.864 62 E CB 0.348 30.135 29.700 0.147 0.000 0.813 62 E HN 0.595 nan 8.360 nan 0.000 0.514 63 K N 1.074 121.564 120.400 0.149 0.000 1.991 63 K HA -0.013 4.307 4.320 0.000 0.000 0.207 63 K C 1.731 178.396 176.600 0.108 0.000 1.045 63 K CA 0.524 56.882 56.287 0.118 0.000 0.937 63 K CB -0.404 32.171 32.500 0.125 0.000 0.720 63 K HN 0.228 nan 8.250 nan 0.000 0.438 64 I N 0.254 120.901 120.570 0.129 0.000 3.004 64 I HA 0.055 4.225 4.170 0.000 0.000 0.287 64 I C 0.217 176.387 176.117 0.088 0.000 1.144 64 I CA -0.630 60.736 61.300 0.111 0.000 1.353 64 I CB 0.394 38.473 38.000 0.132 0.000 1.417 64 I HN -0.085 nan 8.210 nan 0.000 0.602 65 Q N 3.156 122.997 119.800 0.069 0.000 2.314 65 Q HA 0.157 4.497 4.340 0.000 0.000 0.258 65 Q C -0.677 175.339 176.000 0.028 0.000 0.954 65 Q CA -0.010 55.818 55.803 0.042 0.000 0.890 65 Q CB 1.155 29.913 28.738 0.033 0.000 1.210 65 Q HN 0.583 nan 8.270 nan 0.000 0.410 66 K N 3.287 123.683 120.400 -0.007 0.000 2.363 66 K HA 0.025 4.345 4.320 0.000 0.000 0.289 66 K C 0.199 176.753 176.600 -0.077 0.000 1.063 66 K CA 0.292 56.542 56.287 -0.061 0.000 0.967 66 K CB 0.354 32.767 32.500 -0.145 0.000 0.987 66 K HN 0.280 nan 8.250 nan 0.000 0.473 67 K N 2.149 122.510 120.400 -0.065 0.000 2.469 67 K HA 0.205 4.525 4.320 0.000 0.000 0.204 67 K C -0.620 175.914 176.600 -0.110 0.000 1.047 67 K CA -0.195 56.050 56.287 -0.069 0.000 1.072 67 K CB 1.586 34.072 32.500 -0.025 0.000 0.863 67 K HN 0.563 nan 8.250 nan 0.000 0.530 68 A N 0.528 123.265 122.820 -0.137 0.000 2.479 68 A HA 0.769 5.089 4.320 0.000 0.000 0.296 68 A C -0.858 176.631 177.584 -0.158 0.000 1.121 68 A CA -0.447 51.503 52.037 -0.145 0.000 0.743 68 A CB 1.632 20.559 19.000 -0.120 0.000 1.323 68 A HN -0.029 nan 8.150 nan 0.000 0.415 69 T N 1.977 116.484 114.554 -0.079 0.000 3.186 69 T HA 0.412 4.762 4.350 0.000 0.000 0.320 69 T C -0.648 174.083 174.700 0.052 0.000 0.955 69 T CA -0.258 61.849 62.100 0.011 0.000 1.030 69 T CB 0.162 68.991 68.868 -0.066 0.000 1.013 69 T HN 0.508 nan 8.240 nan 0.000 0.454 70 L N 3.513 124.845 121.223 0.180 0.000 2.395 70 L HA 0.758 5.098 4.340 0.000 0.000 0.269 70 L C 0.821 177.740 176.870 0.082 0.000 1.133 70 L CA -0.584 54.283 54.840 0.045 0.000 0.812 70 L CB 0.701 42.762 42.059 0.004 0.000 1.125 70 L HN 0.716 nan 8.230 nan 0.000 0.452 71 T N -0.766 113.851 114.554 0.106 0.000 2.853 71 T HA 0.827 5.177 4.350 0.000 0.000 0.311 71 T C -0.785 174.060 174.700 0.241 0.000 1.307 71 T CA -0.733 61.446 62.100 0.131 0.000 1.019 71 T CB 2.182 71.099 68.868 0.081 0.000 1.264 71 T HN 0.810 nan 8.240 nan 0.000 0.497 72 A N 0.435 123.375 122.820 0.201 0.000 2.532 72 A HA 0.843 5.163 4.320 0.000 0.000 0.290 72 A C -1.456 176.263 177.584 0.225 0.000 1.143 72 A CA -0.649 51.524 52.037 0.227 0.000 0.728 72 A CB 1.850 20.906 19.000 0.093 0.000 1.317 72 A HN 0.925 nan 8.150 nan 0.000 0.414 73 D N 0.556 121.097 120.400 0.235 0.000 2.429 73 D HA 0.167 4.807 4.640 0.000 0.000 0.255 73 D C 0.382 176.738 176.300 0.095 0.000 1.257 73 D CA -0.411 53.696 54.000 0.178 0.000 0.890 73 D CB 0.527 41.511 40.800 0.307 0.000 1.267 73 D HN 0.440 nan 8.370 nan 0.000 0.521 74 K N 0.446 120.873 120.400 0.045 0.000 2.081 74 K HA -0.273 4.047 4.320 0.000 0.000 0.222 74 K C 1.906 178.515 176.600 0.015 0.000 1.055 74 K CA 2.182 58.479 56.287 0.017 0.000 0.954 74 K CB -0.795 31.706 32.500 0.002 0.000 0.732 74 K HN 0.539 nan 8.250 nan 0.000 0.458 75 S N 1.042 116.755 115.700 0.020 0.000 2.359 75 S HA -0.161 4.309 4.470 0.000 0.000 0.222 75 S C 2.126 176.737 174.600 0.018 0.000 1.038 75 S CA 2.162 60.371 58.200 0.015 0.000 1.051 75 S CB -0.687 62.523 63.200 0.016 0.000 0.944 75 S HN 0.408 nan 8.310 nan 0.000 0.433 76 S N 0.511 116.235 115.700 0.039 0.000 2.603 76 S HA 0.252 4.722 4.470 0.000 0.000 0.220 76 S C 0.701 175.311 174.600 0.017 0.000 0.967 76 S CA 0.382 58.605 58.200 0.039 0.000 0.920 76 S CB -0.642 62.605 63.200 0.080 0.000 0.773 76 S HN 0.608 nan 8.310 nan 0.000 0.529 77 S N 1.017 116.724 115.700 0.011 0.000 3.631 77 S HA -0.123 4.347 4.470 0.000 0.000 0.366 77 S C -0.108 174.465 174.600 -0.045 0.000 0.993 77 S CA 0.926 59.115 58.200 -0.019 0.000 1.167 77 S CB -2.122 61.056 63.200 -0.037 0.000 0.909 77 S HN 0.784 nan 8.310 nan 0.000 0.478 78 T N 1.451 115.982 114.554 -0.039 0.000 2.824 78 T HA 0.706 5.056 4.350 0.000 0.000 0.282 78 T C 0.035 174.540 174.700 -0.325 0.000 0.993 78 T CA 0.041 62.013 62.100 -0.214 0.000 0.967 78 T CB 1.863 70.571 68.868 -0.266 0.000 0.960 78 T HN 0.541 nan 8.240 nan 0.000 0.441 79 A N 2.928 125.537 122.820 -0.352 0.000 2.312 79 A HA 0.865 5.185 4.320 0.000 0.000 0.326 79 A C -1.092 176.270 177.584 -0.371 0.000 1.172 79 A CA -0.602 51.355 52.037 -0.134 0.000 0.821 79 A CB 0.318 19.400 19.000 0.137 0.000 1.166 79 A HN 0.707 nan 8.150 nan 0.000 0.493 80 F N 1.084 121.089 119.950 0.092 0.000 2.493 80 F HA 0.569 5.096 4.527 0.000 0.000 0.329 80 F C 0.093 175.724 175.800 -0.282 0.000 1.126 80 F CA -0.496 57.467 58.000 -0.061 0.000 0.937 80 F CB 2.172 41.133 39.000 -0.065 0.000 1.146 80 F HN 0.552 nan 8.300 nan 0.000 0.442 81 M N 3.657 122.969 119.600 -0.480 0.000 2.114 81 M HA 0.440 4.920 4.480 0.000 0.000 0.332 81 M C -1.096 174.954 176.300 -0.417 0.000 1.014 81 M CA -0.762 54.106 55.300 -0.721 0.000 0.956 81 M CB 1.236 32.910 32.600 -1.545 0.000 1.551 81 M HN 0.658 nan 8.290 nan 0.000 0.427 82 Q N 5.180 124.822 119.800 -0.264 0.000 2.360 82 Q HA 0.498 4.838 4.340 0.000 0.000 0.254 82 Q C -1.960 173.915 176.000 -0.208 0.000 0.975 82 Q CA -0.039 55.650 55.803 -0.189 0.000 0.912 82 Q CB 0.831 29.495 28.738 -0.122 0.000 1.212 82 Q HN 0.845 nan 8.270 nan 0.000 0.452 83 L N 3.238 124.332 121.223 -0.216 0.000 2.272 83 L HA 0.545 4.885 4.340 0.000 0.000 0.289 83 L C -0.088 176.710 176.870 -0.121 0.000 1.032 83 L CA -0.728 53.997 54.840 -0.192 0.000 0.810 83 L CB 1.429 43.339 42.059 -0.249 0.000 1.205 83 L HN 0.718 nan 8.230 nan 0.000 0.422 84 S N 1.038 116.680 115.700 -0.095 0.000 2.578 84 S HA 0.494 4.964 4.470 0.000 0.000 0.301 84 S C 0.082 174.655 174.600 -0.044 0.000 1.091 84 S CA -0.604 57.556 58.200 -0.067 0.000 1.032 84 S CB 1.757 64.916 63.200 -0.068 0.000 1.064 84 S HN 0.582 nan 8.310 nan 0.000 0.508 85 S N 1.196 116.877 115.700 -0.031 0.000 3.275 85 S HA -0.114 4.356 4.470 0.000 0.000 0.385 85 S C 0.020 174.617 174.600 -0.005 0.000 0.887 85 S CA 0.289 58.479 58.200 -0.016 0.000 1.346 85 S CB -1.831 61.360 63.200 -0.016 0.000 0.955 85 S HN 0.629 nan 8.310 nan 0.000 0.587 86 L N 1.802 123.027 121.223 0.002 0.000 2.439 86 L HA 0.708 5.048 4.340 0.000 0.000 0.259 86 L C 1.029 177.917 176.870 0.030 0.000 1.129 86 L CA -0.418 54.434 54.840 0.020 0.000 0.803 86 L CB 1.239 43.314 42.059 0.025 0.000 1.161 86 L HN 0.652 nan 8.230 nan 0.000 0.462 87 T N -3.881 110.698 114.554 0.042 0.000 2.812 87 T HA 0.183 4.533 4.350 0.000 0.000 0.294 87 T C 0.844 175.576 174.700 0.054 0.000 1.159 87 T CA -0.086 62.040 62.100 0.043 0.000 1.008 87 T CB 1.388 70.278 68.868 0.037 0.000 1.289 87 T HN 0.628 nan 8.240 nan 0.000 0.514 88 S N 0.402 116.133 115.700 0.053 0.000 2.400 88 S HA -0.272 4.198 4.470 0.000 0.000 0.234 88 S C 1.484 176.117 174.600 0.055 0.000 1.049 88 S CA 1.958 60.192 58.200 0.057 0.000 1.039 88 S CB -1.057 62.174 63.200 0.052 0.000 0.856 88 S HN 0.821 nan 8.310 nan 0.000 0.465 89 E N 1.363 121.595 120.200 0.055 0.000 2.118 89 E HA -0.156 4.194 4.350 0.000 0.000 0.195 89 E C 1.441 178.081 176.600 0.068 0.000 0.992 89 E CA 1.374 57.809 56.400 0.058 0.000 0.804 89 E CB -0.278 29.458 29.700 0.060 0.000 0.741 89 E HN 0.657 nan 8.360 nan 0.000 0.458 90 D N 0.565 121.016 120.400 0.085 0.000 2.348 90 D HA -0.013 4.627 4.640 0.000 0.000 0.216 90 D C 0.171 176.559 176.300 0.146 0.000 0.970 90 D CA 0.393 54.474 54.000 0.135 0.000 0.889 90 D CB 0.039 40.916 40.800 0.129 0.000 0.912 90 D HN -0.084 nan 8.370 nan 0.000 0.524 91 S N 0.459 116.208 115.700 0.082 0.000 2.488 91 S HA 0.487 4.957 4.470 0.000 0.000 0.278 91 S C 0.356 174.937 174.600 -0.032 0.000 1.259 91 S CA -0.262 57.970 58.200 0.054 0.000 1.061 91 S CB 1.108 64.336 63.200 0.048 0.000 0.910 91 S HN 0.390 nan 8.310 nan 0.000 0.491 92 A N 3.096 125.858 122.820 -0.096 0.000 2.361 92 A HA 0.557 4.877 4.320 0.000 0.000 0.297 92 A C -1.421 175.975 177.584 -0.313 0.000 1.036 92 A CA -0.767 51.127 52.037 -0.239 0.000 0.589 92 A CB 0.348 19.138 19.000 -0.350 0.000 1.418 92 A HN 0.526 nan 8.150 nan 0.000 0.539 93 V N 0.516 120.226 119.914 -0.340 0.000 2.481 93 V HA 0.527 4.647 4.120 0.000 0.000 0.286 93 V C -1.186 174.632 176.094 -0.461 0.000 1.042 93 V CA -0.025 62.072 62.300 -0.338 0.000 0.928 93 V CB 0.809 32.430 31.823 -0.337 0.000 0.986 93 V HN 0.644 nan 8.190 nan 0.000 0.462 94 Y N 3.836 124.023 120.300 -0.188 0.000 2.328 94 Y HA 0.592 5.142 4.550 0.000 0.000 0.333 94 Y C -0.377 175.479 175.900 -0.073 0.000 0.958 94 Y CA -0.642 57.449 58.100 -0.014 0.000 1.167 94 Y CB 1.301 39.836 38.460 0.125 0.000 1.151 94 Y HN 0.534 nan 8.280 nan 0.000 0.470 95 Y N 1.927 122.401 120.300 0.291 0.000 2.387 95 Y HA 0.565 5.115 4.550 0.000 0.000 0.330 95 Y C 0.413 176.253 175.900 -0.099 0.000 1.133 95 Y CA -1.174 57.018 58.100 0.155 0.000 1.152 95 Y CB 1.183 39.810 38.460 0.277 0.000 1.215 95 Y HN 0.669 nan 8.280 nan 0.000 0.466 96 c N 0.573 119.016 118.600 -0.263 0.000 2.435 96 c HA 1.026 5.596 4.570 0.000 0.000 0.333 96 c C -0.155 173.626 174.090 -0.514 0.000 1.202 96 c CA -0.772 55.010 56.329 -0.912 0.000 1.830 96 c CB 0.381 42.001 42.510 -1.484 0.000 2.326 96 c HN 1.036 nan 8.230 nan 0.000 0.507 97 A N 2.418 124.873 122.820 -0.609 0.000 2.566 97 A HA 0.894 5.214 4.320 0.000 0.000 0.292 97 A C -0.947 176.484 177.584 -0.255 0.000 1.112 97 A CA -0.724 50.979 52.037 -0.557 0.000 0.707 97 A CB 1.388 19.619 19.000 -1.282 0.000 1.302 97 A HN 1.061 nan 8.150 nan 0.000 0.409 98 R N 1.110 121.545 120.500 -0.108 0.000 2.393 98 R HA 0.468 4.808 4.340 0.000 0.000 0.310 98 R C -1.146 175.251 176.300 0.161 0.000 0.968 98 R CA -0.233 55.898 56.100 0.052 0.000 0.867 98 R CB 1.136 31.460 30.300 0.040 0.000 1.124 98 R HN 0.790 nan 8.270 nan 0.000 0.450 99 E N 4.362 124.721 120.200 0.265 0.000 2.191 99 E HA 0.184 4.534 4.350 0.000 0.000 0.263 99 E C -0.326 176.374 176.600 0.166 0.000 0.881 99 E CA -0.670 55.838 56.400 0.181 0.000 0.757 99 E CB 1.069 30.932 29.700 0.272 0.000 1.147 99 E HN 0.520 nan 8.360 nan 0.000 0.414 100 R N 2.305 122.815 120.500 0.017 0.000 2.535 100 R HA 0.074 4.414 4.340 0.000 0.000 0.233 100 R C 1.035 177.361 176.300 0.043 0.000 1.202 100 R CA 0.664 56.805 56.100 0.069 0.000 1.205 100 R CB -0.722 29.591 30.300 0.023 0.000 1.153 100 R HN 0.862 nan 8.270 nan 0.000 0.512 101 G N 1.849 110.709 108.800 0.100 0.000 2.189 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 101 G C 0.209 175.019 174.900 -0.150 0.000 0.975 101 G CA 0.780 45.909 45.100 0.049 0.000 0.644 101 G HN 0.518 nan 8.290 nan 0.000 0.537 102 D N -1.003 119.226 120.400 -0.285 0.000 2.363 102 D HA 0.433 5.073 4.640 0.000 0.000 0.214 102 D C 1.785 177.820 176.300 -0.442 0.000 1.093 102 D CA 0.596 54.390 54.000 -0.342 0.000 0.837 102 D CB -0.218 40.373 40.800 -0.348 0.000 0.948 102 D HN 1.445 nan 8.370 nan 0.000 0.507 103 G N -0.191 108.322 108.800 -0.480 0.000 2.254 103 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 103 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 103 G C 0.015 174.579 174.900 -0.559 0.000 1.003 103 G CA 0.128 44.956 45.100 -0.454 0.000 0.622 103 G HN 0.504 nan 8.290 nan 0.000 0.507 104 Y N -0.507 119.549 120.300 -0.407 0.000 2.549 104 Y HA 0.798 5.348 4.550 0.000 0.000 0.339 104 Y C -0.285 175.328 175.900 -0.479 0.000 1.053 104 Y CA -3.446 54.362 58.100 -0.487 0.000 1.105 104 Y CB 0.755 39.095 38.460 -0.200 0.000 1.258 104 Y HN 0.023 nan 8.280 nan 0.000 0.478 105 F N 1.460 121.502 119.950 0.154 0.000 2.335 105 F HA 0.600 5.127 4.527 0.000 0.000 0.365 105 F C 1.125 177.061 175.800 0.226 0.000 1.122 105 F CA -0.456 57.517 58.000 -0.045 0.000 1.151 105 F CB 1.154 39.814 39.000 -0.568 0.000 1.282 105 F HN 0.874 nan 8.300 nan 0.000 0.513 106 A N 2.660 125.721 122.820 0.401 0.000 1.873 106 A HA 0.040 4.360 4.320 0.000 0.000 0.215 106 A C 0.673 178.457 177.584 0.334 0.000 1.186 106 A CA 1.140 53.397 52.037 0.367 0.000 0.616 106 A CB -0.046 19.157 19.000 0.339 0.000 0.823 106 A HN 0.485 nan 8.150 nan 0.000 0.442 107 V N -1.744 118.328 119.914 0.263 0.000 2.876 107 V HA 0.647 4.767 4.120 0.000 0.000 0.312 107 V C -1.957 174.267 176.094 0.216 0.000 1.085 107 V CA -1.075 61.396 62.300 0.284 0.000 0.945 107 V CB 1.722 33.645 31.823 0.166 0.000 1.017 107 V HN 0.494 nan 8.190 nan 0.000 0.428 108 W N 2.632 123.942 121.300 0.017 0.000 2.902 108 W HA 0.806 5.466 4.660 0.000 0.000 0.346 108 W C 0.520 177.044 176.519 0.007 0.000 1.139 108 W CA -0.463 56.870 57.345 -0.021 0.000 1.139 108 W CB 1.544 30.955 29.460 -0.081 0.000 1.439 108 W HN 0.857 nan 8.180 nan 0.000 0.558 109 G N 0.054 109.018 108.800 0.273 0.000 2.562 109 G HA2 0.462 4.422 3.960 0.000 0.000 0.275 109 G HA3 0.462 4.422 3.960 0.000 0.000 0.275 109 G C 0.555 175.630 174.900 0.292 0.000 1.196 109 G CA -0.118 45.092 45.100 0.183 0.000 0.908 109 G HN 0.727 nan 8.290 nan 0.000 0.524 110 A N -0.533 122.387 122.820 0.167 0.000 2.168 110 A HA 0.492 4.812 4.320 0.000 0.000 0.215 110 A C 1.585 179.222 177.584 0.088 0.000 1.152 110 A CA 1.428 53.554 52.037 0.147 0.000 0.716 110 A CB -0.962 18.076 19.000 0.063 0.000 0.794 110 A HN 2.581 nan 8.150 nan 0.000 0.465 111 G N -1.919 106.889 108.800 0.013 0.000 2.728 111 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 111 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 111 G C -0.358 174.449 174.900 -0.156 0.000 1.337 111 G CA -0.257 44.670 45.100 -0.287 0.000 0.861 111 G HN 0.655 nan 8.290 nan 0.000 0.597 112 T N 2.637 117.138 114.554 -0.087 0.000 2.772 112 T HA 0.595 4.945 4.350 0.000 0.000 0.288 112 T C 0.648 175.335 174.700 -0.022 0.000 0.994 112 T CA 0.001 62.090 62.100 -0.017 0.000 0.951 112 T CB 1.257 70.163 68.868 0.064 0.000 0.933 112 T HN 0.770 nan 8.240 nan 0.000 0.447 113 T N 3.538 118.054 114.554 -0.063 0.000 2.851 113 T HA 0.386 4.736 4.350 0.000 0.000 0.298 113 T C 0.075 174.767 174.700 -0.015 0.000 0.977 113 T CA -0.290 61.770 62.100 -0.067 0.000 1.126 113 T CB 0.416 69.226 68.868 -0.097 0.000 0.916 113 T HN 0.303 nan 8.240 nan 0.000 0.529 114 V N 4.025 123.956 119.914 0.029 0.000 2.540 114 V HA 0.516 4.636 4.120 0.000 0.000 0.302 114 V C 0.080 176.197 176.094 0.037 0.000 1.035 114 V CA -0.785 61.555 62.300 0.068 0.000 0.873 114 V CB 2.251 34.195 31.823 0.202 0.000 0.992 114 V HN 0.958 nan 8.190 nan 0.000 0.428 115 T N 3.707 118.270 114.554 0.014 0.000 2.824 115 T HA 0.487 4.837 4.350 0.000 0.000 0.282 115 T C -0.460 174.277 174.700 0.062 0.000 0.993 115 T CA -0.427 61.684 62.100 0.020 0.000 0.967 115 T CB 1.795 70.623 68.868 -0.066 0.000 0.960 115 T HN 0.297 nan 8.240 nan 0.000 0.441 116 V N 3.328 123.295 119.914 0.088 0.000 2.259 116 V HA 0.599 4.719 4.120 0.000 0.000 0.267 116 V C 0.117 176.285 176.094 0.122 0.000 1.051 116 V CA -0.182 62.174 62.300 0.092 0.000 0.830 116 V CB 0.477 32.346 31.823 0.076 0.000 1.080 116 V HN 0.931 nan 8.190 nan 0.000 0.467 117 S N 2.579 118.375 115.700 0.160 0.000 2.618 117 S HA 0.484 4.954 4.470 0.000 0.000 0.277 117 S C 0.935 175.612 174.600 0.128 0.000 1.138 117 S CA -0.220 58.089 58.200 0.181 0.000 0.844 117 S CB 2.450 65.875 63.200 0.375 0.000 1.127 117 S HN 0.449 nan 8.310 nan 0.000 0.474 118 S N 1.331 117.068 115.700 0.060 0.000 2.478 118 S HA 0.309 4.779 4.470 0.000 0.000 0.222 118 S C 1.083 175.686 174.600 0.005 0.000 1.008 118 S CA 0.399 58.614 58.200 0.025 0.000 0.928 118 S CB -0.415 62.781 63.200 -0.006 0.000 0.781 118 S HN 0.974 nan 8.310 nan 0.000 0.518 119 A N 2.358 125.147 122.820 -0.051 0.000 2.552 119 A HA 0.247 4.567 4.320 0.000 0.000 0.241 119 A C 0.388 177.983 177.584 0.017 0.000 1.103 119 A CA 0.141 52.070 52.037 -0.180 0.000 0.789 119 A CB -0.028 18.519 19.000 -0.755 0.000 1.050 119 A HN 0.470 nan 8.150 nan 0.000 0.515 120 K N -0.309 120.090 120.400 -0.003 0.000 2.208 120 K HA 0.612 4.932 4.320 0.000 0.000 0.247 120 K C -0.488 176.243 176.600 0.217 0.000 0.953 120 K CA -0.378 55.969 56.287 0.100 0.000 0.837 120 K CB 0.929 33.453 32.500 0.040 0.000 1.131 120 K HN 0.374 nan 8.250 nan 0.000 0.431 121 T N 2.269 116.957 114.554 0.224 0.000 2.902 121 T HA 0.166 4.517 4.350 0.000 0.000 0.301 121 T C -0.517 174.303 174.700 0.200 0.000 1.012 121 T CA 0.006 62.264 62.100 0.264 0.000 1.151 121 T CB 0.150 69.140 68.868 0.203 0.000 0.946 121 T HN 0.620 nan 8.240 nan 0.000 0.542 122 T N 6.078 120.763 114.554 0.218 0.000 2.949 122 T HA 0.392 4.742 4.350 0.000 0.000 0.300 122 T C -2.631 172.051 174.700 -0.030 0.000 0.988 122 T CA -1.199 60.962 62.100 0.102 0.000 0.993 122 T CB 1.783 70.711 68.868 0.099 0.000 0.984 122 T HN 0.339 nan 8.240 nan 0.000 0.442 123 P HA 0.251 nan 4.420 nan 0.000 0.272 123 P C -2.669 174.529 177.300 -0.169 0.000 1.223 123 P CA -1.355 61.618 63.100 -0.212 0.000 0.784 123 P CB -0.007 31.651 31.700 -0.069 0.000 0.923 124 P HA 0.148 nan 4.420 nan 0.000 0.279 124 P C -0.624 176.597 177.300 -0.132 0.000 1.252 124 P CA -0.283 62.763 63.100 -0.090 0.000 0.811 124 P CB 0.721 32.307 31.700 -0.189 0.000 1.035 125 S N 0.468 116.068 115.700 -0.166 0.000 2.433 125 S HA 0.329 4.799 4.470 0.000 0.000 0.310 125 S C -0.097 174.155 174.600 -0.581 0.000 1.097 125 S CA -0.587 57.386 58.200 -0.378 0.000 1.103 125 S CB 0.581 63.528 63.200 -0.423 0.000 0.992 125 S HN 0.189 nan 8.310 nan 0.000 0.469 126 V N 5.376 124.996 119.914 -0.490 0.000 2.304 126 V HA 0.357 4.477 4.120 0.000 0.000 0.269 126 V C -1.080 174.844 176.094 -0.284 0.000 1.036 126 V CA -0.657 61.433 62.300 -0.350 0.000 0.840 126 V CB -0.548 31.159 31.823 -0.192 0.000 1.036 126 V HN 0.710 nan 8.190 nan 0.000 0.466 127 Y N 5.422 125.742 120.300 0.032 0.000 2.419 127 Y HA 0.607 5.157 4.550 0.000 0.000 0.328 127 Y C -2.069 173.865 175.900 0.057 0.000 1.162 127 Y CA -3.118 55.007 58.100 0.042 0.000 1.174 127 Y CB 0.900 39.387 38.460 0.044 0.000 1.228 127 Y HN 0.412 nan 8.280 nan 0.000 0.473 128 P HA 0.427 nan 4.420 nan 0.000 0.282 128 P C -1.082 176.321 177.300 0.171 0.000 1.287 128 P CA -0.489 62.722 63.100 0.185 0.000 0.792 128 P CB 0.868 32.673 31.700 0.174 0.000 1.163 129 L N -0.251 121.063 121.223 0.152 0.000 2.549 129 L HA 0.552 4.892 4.340 0.000 0.000 0.260 129 L C -0.650 176.257 176.870 0.061 0.000 1.109 129 L CA -0.506 54.398 54.840 0.107 0.000 0.900 129 L CB 1.077 43.200 42.059 0.106 0.000 1.119 129 L HN 0.329 nan 8.230 nan 0.000 0.471 130 A N 2.699 125.571 122.820 0.087 0.000 2.325 130 A HA 0.955 5.275 4.320 0.000 0.000 0.333 130 A C -2.470 175.162 177.584 0.080 0.000 1.155 130 A CA -1.473 50.618 52.037 0.091 0.000 0.814 130 A CB 0.635 19.797 19.000 0.269 0.000 1.206 130 A HN 0.362 nan 8.150 nan 0.000 0.482 131 P HA 0.216 nan 4.420 nan 0.000 0.266 131 P C 0.525 177.872 177.300 0.079 0.000 1.193 131 P CA 0.401 63.537 63.100 0.060 0.000 0.770 131 P CB 0.444 32.185 31.700 0.068 0.000 0.836 132 G N 0.729 109.560 108.800 0.053 0.000 2.491 132 G HA2 0.099 4.059 3.960 0.000 0.000 0.242 132 G HA3 0.099 4.059 3.960 0.000 0.000 0.242 132 G C 1.291 176.222 174.900 0.052 0.000 1.266 132 G CA 0.079 45.207 45.100 0.047 0.000 0.844 132 G HN 0.510 nan 8.290 nan 0.000 0.571 133 S N 1.498 117.227 115.700 0.047 0.000 2.409 133 S HA -0.244 4.226 4.470 0.000 0.000 0.237 133 S C 2.137 176.759 174.600 0.037 0.000 1.060 133 S CA 2.172 60.397 58.200 0.043 0.000 1.052 133 S CB -0.265 62.954 63.200 0.031 0.000 0.871 133 S HN 1.176 nan 8.310 nan 0.000 0.465 134 A N -0.216 122.622 122.820 0.031 0.000 2.462 134 A HA 0.730 5.050 4.320 0.000 0.000 0.261 134 A C 0.645 178.245 177.584 0.027 0.000 1.323 134 A CA 0.311 52.363 52.037 0.025 0.000 0.913 134 A CB -0.393 18.618 19.000 0.019 0.000 1.028 134 A HN 0.686 nan 8.150 nan 0.000 0.511 135 A N 2.032 124.873 122.820 0.035 0.000 2.539 135 A HA 0.444 4.764 4.320 0.000 0.000 0.306 135 A C 0.707 178.312 177.584 0.035 0.000 1.392 135 A CA -0.564 51.493 52.037 0.033 0.000 1.060 135 A CB -0.207 18.815 19.000 0.038 0.000 1.134 135 A HN 0.616 nan 8.150 nan 0.000 0.542 136 Q N 2.077 121.892 119.800 0.026 0.000 2.286 136 Q HA 0.068 4.408 4.340 0.000 0.000 0.290 136 Q C -0.072 175.945 176.000 0.027 0.000 1.049 136 Q CA 0.650 56.468 55.803 0.025 0.000 0.923 136 Q CB 0.216 28.965 28.738 0.018 0.000 1.183 136 Q HN 0.482 nan 8.270 nan 0.000 0.383 137 T N 1.898 116.472 114.554 0.033 0.000 2.945 137 T HA 0.523 4.873 4.350 0.000 0.000 0.286 137 T C -0.263 174.451 174.700 0.025 0.000 1.025 137 T CA -0.248 61.872 62.100 0.034 0.000 1.039 137 T CB 0.884 69.786 68.868 0.057 0.000 1.068 137 T HN 0.915 nan 8.240 nan 0.000 0.497 138 N N 0.018 118.728 118.700 0.017 0.000 3.201 138 N HA 0.362 5.102 4.740 0.000 0.000 0.344 138 N C 1.487 177.003 175.510 0.011 0.000 1.465 138 N CA -0.151 52.906 53.050 0.012 0.000 0.731 138 N CB 0.401 38.892 38.487 0.006 0.000 1.677 138 N HN 0.463 nan 8.380 nan 0.000 0.631 139 S N -1.261 114.443 115.700 0.006 0.000 2.428 139 S HA -0.167 4.303 4.470 0.000 0.000 0.240 139 S C 0.676 175.275 174.600 -0.001 0.000 1.036 139 S CA 1.037 59.239 58.200 0.003 0.000 1.009 139 S CB -0.562 62.638 63.200 -0.001 0.000 0.803 139 S HN 0.503 nan 8.310 nan 0.000 0.486 140 M N 0.130 119.724 119.600 -0.010 0.000 2.658 140 M HA 0.704 5.184 4.480 0.000 0.000 0.295 140 M C -0.866 175.413 176.300 -0.034 0.000 1.248 140 M CA -0.921 54.362 55.300 -0.028 0.000 0.843 140 M CB 1.967 34.540 32.600 -0.045 0.000 1.749 140 M HN 0.076 nan 8.290 nan 0.000 0.464 141 V N 0.466 120.339 119.914 -0.068 0.000 2.888 141 V HA 0.722 4.842 4.120 0.000 0.000 0.309 141 V C -1.190 174.790 176.094 -0.189 0.000 1.114 141 V CA -0.127 62.116 62.300 -0.095 0.000 0.940 141 V CB 2.491 34.279 31.823 -0.057 0.000 1.021 141 V HN 0.921 nan 8.190 nan 0.000 0.426 142 T N 7.789 122.230 114.554 -0.188 0.000 2.770 142 T HA 0.695 5.045 4.350 0.000 0.000 0.283 142 T C -0.502 174.025 174.700 -0.288 0.000 0.988 142 T CA -0.177 61.785 62.100 -0.231 0.000 0.957 142 T CB 0.808 69.593 68.868 -0.137 0.000 0.930 142 T HN 0.585 nan 8.240 nan 0.000 0.443 143 L N 1.804 122.790 121.223 -0.394 0.000 2.301 143 L HA 0.970 5.310 4.340 0.000 0.000 0.264 143 L C 0.694 177.409 176.870 -0.259 0.000 1.016 143 L CA -0.938 53.676 54.840 -0.376 0.000 0.821 143 L CB 2.184 43.884 42.059 -0.598 0.000 1.346 143 L HN 0.813 nan 8.230 nan 0.000 0.429 144 G N -0.784 108.011 108.800 -0.008 0.000 2.772 144 G HA2 0.604 4.564 3.960 0.000 0.000 0.284 144 G HA3 0.604 4.564 3.960 0.000 0.000 0.284 144 G C -1.682 173.489 174.900 0.451 0.000 1.217 144 G CA -0.018 45.231 45.100 0.248 0.000 0.831 144 G HN 0.999 nan 8.290 nan 0.000 0.523 145 c N -1.322 117.491 118.600 0.354 0.000 3.218 145 c HA 0.635 5.206 4.570 0.000 0.000 0.420 145 c C -1.174 173.008 174.090 0.154 0.000 0.987 145 c CA -1.029 55.428 56.329 0.213 0.000 1.196 145 c CB 0.271 42.845 42.510 0.106 0.000 1.576 145 c HN 1.191 nan 8.230 nan 0.000 0.594 146 L N 4.302 125.610 121.223 0.141 0.000 2.305 146 L HA 0.797 5.137 4.340 0.000 0.000 0.281 146 L C -0.332 176.563 176.870 0.043 0.000 1.085 146 L CA 0.078 54.996 54.840 0.130 0.000 0.813 146 L CB 1.350 43.532 42.059 0.204 0.000 1.157 146 L HN 0.732 nan 8.230 nan 0.000 0.436 147 V N 6.247 126.208 119.914 0.079 0.000 2.325 147 V HA 0.501 4.621 4.120 0.000 0.000 0.280 147 V C -0.173 176.056 176.094 0.225 0.000 1.016 147 V CA -0.673 61.666 62.300 0.064 0.000 0.818 147 V CB 0.670 32.514 31.823 0.034 0.000 1.019 147 V HN 0.891 nan 8.190 nan 0.000 0.434 148 K N 1.942 122.430 120.400 0.146 0.000 2.409 148 K HA 0.852 5.172 4.320 0.000 0.000 0.252 148 K C 0.604 177.284 176.600 0.134 0.000 1.036 148 K CA -0.409 55.978 56.287 0.166 0.000 0.871 148 K CB 2.077 34.649 32.500 0.120 0.000 1.374 148 K HN 0.887 nan 8.250 nan 0.000 0.459 149 G N 0.367 109.203 108.800 0.061 0.000 2.160 149 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 149 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 149 G C -0.569 174.378 174.900 0.079 0.000 1.008 149 G CA 1.079 46.202 45.100 0.038 0.000 0.724 149 G HN 0.754 nan 8.290 nan 0.000 0.514 150 Y N -1.873 118.451 120.300 0.041 0.000 2.446 150 Y HA 0.855 5.405 4.550 0.000 0.000 0.338 150 Y C -0.547 175.508 175.900 0.259 0.000 1.055 150 Y CA -3.075 55.030 58.100 0.009 0.000 1.101 150 Y CB 1.500 39.864 38.460 -0.159 0.000 1.221 150 Y HN 0.429 nan 8.280 nan 0.000 0.460 151 F N 4.831 124.937 119.950 0.259 0.000 2.654 151 F HA 0.615 5.142 4.527 0.000 0.000 0.314 151 F C -3.039 172.989 175.800 0.381 0.000 1.116 151 F CA -1.988 56.184 58.000 0.286 0.000 1.017 151 F CB 2.336 41.354 39.000 0.029 0.000 1.285 151 F HN 0.480 nan 8.300 nan 0.000 0.448 152 P HA 0.264 nan 4.420 nan 0.000 0.301 152 P C -0.983 176.329 177.300 0.019 0.000 1.309 152 P CA -0.302 62.324 63.100 -0.790 0.000 0.782 152 P CB 1.345 32.499 31.700 -0.911 0.000 1.282 153 E N 0.189 120.381 120.200 -0.014 0.000 2.409 153 E HA 0.192 4.542 4.350 0.000 0.000 0.257 153 E C -1.782 174.762 176.600 -0.093 0.000 1.150 153 E CA -0.885 55.501 56.400 -0.023 0.000 0.942 153 E CB -0.147 29.403 29.700 -0.250 0.000 0.979 153 E HN 0.451 nan 8.360 nan 0.000 0.447 154 P HA 0.378 nan 4.420 nan 0.000 0.330 154 P C -1.027 176.209 177.300 -0.106 0.000 1.274 154 P CA -0.512 62.543 63.100 -0.075 0.000 0.802 154 P CB 1.388 33.029 31.700 -0.098 0.000 1.384 155 V N -5.371 114.467 119.914 -0.127 0.000 3.087 155 V HA 0.707 4.827 4.120 0.000 0.000 0.306 155 V C -1.017 174.997 176.094 -0.134 0.000 1.187 155 V CA -0.526 61.662 62.300 -0.186 0.000 0.999 155 V CB 1.435 33.019 31.823 -0.399 0.000 1.049 155 V HN 0.465 nan 8.190 nan 0.000 0.431 156 T N 2.793 117.271 114.554 -0.126 0.000 2.864 156 T HA 0.563 4.913 4.350 0.000 0.000 0.310 156 T C -0.504 174.123 174.700 -0.121 0.000 1.040 156 T CA -0.302 61.739 62.100 -0.098 0.000 0.977 156 T CB 1.195 70.015 68.868 -0.079 0.000 0.976 156 T HN 0.754 nan 8.240 nan 0.000 0.459 157 V N 5.295 125.139 119.914 -0.117 0.000 2.348 157 V HA 0.465 4.585 4.120 0.000 0.000 0.270 157 V C 0.816 176.802 176.094 -0.181 0.000 1.037 157 V CA -0.615 61.572 62.300 -0.188 0.000 0.872 157 V CB 0.766 32.489 31.823 -0.167 0.000 1.002 157 V HN 1.039 nan 8.190 nan 0.000 0.464 158 T N 0.831 115.239 114.554 -0.243 0.000 2.950 158 T HA 0.682 5.032 4.350 0.000 0.000 0.288 158 T C -1.077 173.441 174.700 -0.303 0.000 1.035 158 T CA -0.748 61.268 62.100 -0.141 0.000 1.028 158 T CB 1.636 70.463 68.868 -0.070 0.000 1.109 158 T HN 0.442 nan 8.240 nan 0.000 0.514 159 W N 1.093 122.381 121.300 -0.019 0.000 2.475 159 W HA 0.514 5.174 4.660 0.000 0.000 0.320 159 W C -0.179 176.335 176.519 -0.009 0.000 1.022 159 W CA -0.504 56.831 57.345 -0.017 0.000 1.240 159 W CB 0.717 30.159 29.460 -0.030 0.000 1.328 159 W HN 0.775 nan 8.180 nan 0.000 0.439 160 N N 2.403 121.207 118.700 0.173 0.000 2.746 160 N HA -0.228 4.512 4.740 0.000 0.000 0.250 160 N C 0.253 175.803 175.510 0.066 0.000 1.055 160 N CA 1.551 54.670 53.050 0.116 0.000 0.699 160 N CB -1.653 36.917 38.487 0.138 0.000 0.919 160 N HN 0.574 nan 8.380 nan 0.000 0.548 161 S N -2.927 112.788 115.700 0.025 0.000 3.445 161 S HA -0.200 4.270 4.470 0.000 0.000 0.319 161 S C 1.433 176.045 174.600 0.020 0.000 1.209 161 S CA 1.991 60.196 58.200 0.008 0.000 0.934 161 S CB -1.510 61.696 63.200 0.011 0.000 0.999 161 S HN 1.754 nan 8.310 nan 0.000 0.582 162 G N -0.364 108.462 108.800 0.044 0.000 2.213 162 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 162 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 162 G C 0.922 175.856 174.900 0.056 0.000 0.992 162 G CA 0.800 45.930 45.100 0.050 0.000 0.632 162 G HN 1.594 nan 8.290 nan 0.000 0.511 163 S N -0.856 114.878 115.700 0.057 0.000 2.447 163 S HA 0.327 4.797 4.470 0.000 0.000 0.233 163 S C 0.954 175.587 174.600 0.055 0.000 1.006 163 S CA 1.229 59.458 58.200 0.049 0.000 0.957 163 S CB 0.240 63.468 63.200 0.046 0.000 0.773 163 S HN 1.007 nan 8.310 nan 0.000 0.507 164 L N 1.933 123.208 121.223 0.087 0.000 2.264 164 L HA 0.617 4.957 4.340 0.000 0.000 0.287 164 L C 0.695 177.615 176.870 0.084 0.000 1.039 164 L CA -0.089 54.797 54.840 0.077 0.000 0.829 164 L CB 1.329 43.460 42.059 0.119 0.000 1.211 164 L HN 0.202 nan 8.230 nan 0.000 0.427 165 S N 1.771 117.488 115.700 0.028 0.000 2.727 165 S HA 0.141 4.611 4.470 0.000 0.000 0.249 165 S C 0.654 175.238 174.600 -0.026 0.000 1.079 165 S CA 0.325 58.539 58.200 0.024 0.000 0.912 165 S CB 0.093 63.309 63.200 0.026 0.000 0.861 165 S HN 0.565 nan 8.310 nan 0.000 0.484 166 S N 1.149 116.822 115.700 -0.044 0.000 2.443 166 S HA 0.482 4.952 4.470 0.000 0.000 0.284 166 S C 0.704 175.229 174.600 -0.126 0.000 1.206 166 S CA 0.836 58.997 58.200 -0.066 0.000 1.074 166 S CB -0.294 62.877 63.200 -0.050 0.000 0.963 166 S HN 1.445 nan 8.310 nan 0.000 0.501 167 G N 3.247 111.953 108.800 -0.157 0.000 2.215 167 G HA2 -0.141 3.819 3.960 0.000 0.000 0.198 167 G HA3 -0.141 3.819 3.960 0.000 0.000 0.198 167 G C -0.432 174.230 174.900 -0.397 0.000 1.047 167 G CA -0.177 44.764 45.100 -0.265 0.000 0.747 167 G HN 0.976 nan 8.290 nan 0.000 0.495 168 V N 1.629 121.353 119.914 -0.317 0.000 2.540 168 V HA 0.682 4.802 4.120 0.000 0.000 0.302 168 V C -0.534 175.472 176.094 -0.147 0.000 1.035 168 V CA -1.136 60.999 62.300 -0.275 0.000 0.873 168 V CB 1.878 33.659 31.823 -0.070 0.000 0.992 168 V HN 0.387 nan 8.190 nan 0.000 0.428 169 H N 1.942 120.957 119.070 -0.091 0.000 2.646 169 H HA 0.493 5.049 4.556 0.000 0.000 0.328 169 H C -0.384 174.815 175.328 -0.215 0.000 0.998 169 H CA -0.698 55.209 56.048 -0.235 0.000 1.225 169 H CB 1.837 31.362 29.762 -0.395 0.000 1.457 169 H HN 0.532 nan 8.280 nan 0.000 0.505 170 T N 5.267 119.774 114.554 -0.079 0.000 2.874 170 T HA 0.263 4.613 4.350 0.000 0.000 0.321 170 T C 0.399 175.041 174.700 -0.097 0.000 1.075 170 T CA -0.576 61.531 62.100 0.011 0.000 0.966 170 T CB -0.362 68.548 68.868 0.069 0.000 1.001 170 T HN 0.191 nan 8.240 nan 0.000 0.476 171 F N 3.617 123.625 119.950 0.097 0.000 2.563 171 F HA 0.257 4.784 4.527 0.000 0.000 0.363 171 F C -1.611 174.221 175.800 0.054 0.000 1.123 171 F CA -2.018 56.020 58.000 0.063 0.000 1.307 171 F CB -0.228 38.812 39.000 0.066 0.000 1.115 171 F HN 0.310 nan 8.300 nan 0.000 0.592 172 P HA 0.109 nan 4.420 nan 0.000 0.267 172 P C -0.648 176.724 177.300 0.120 0.000 1.205 172 P CA -0.104 63.056 63.100 0.100 0.000 0.765 172 P CB 0.487 32.228 31.700 0.068 0.000 0.828 173 A N 3.347 126.212 122.820 0.075 0.000 2.492 173 A HA 0.378 4.698 4.320 0.000 0.000 0.236 173 A C 0.184 177.833 177.584 0.107 0.000 1.078 173 A CA 0.039 52.128 52.037 0.086 0.000 0.773 173 A CB -0.136 18.845 19.000 -0.031 0.000 1.023 173 A HN 0.493 nan 8.150 nan 0.000 0.504 174 V N 0.174 120.188 119.914 0.167 0.000 2.588 174 V HA 0.702 4.822 4.120 0.000 0.000 0.304 174 V C -0.586 175.643 176.094 0.225 0.000 1.042 174 V CA -0.968 61.433 62.300 0.169 0.000 0.877 174 V CB 1.177 33.060 31.823 0.100 0.000 0.996 174 V HN 0.970 nan 8.190 nan 0.000 0.425 175 L N 3.828 125.181 121.223 0.216 0.000 2.312 175 L HA 0.713 5.053 4.340 0.000 0.000 0.281 175 L C -0.193 176.654 176.870 -0.039 0.000 1.070 175 L CA 0.422 55.276 54.840 0.023 0.000 0.805 175 L CB 1.285 43.329 42.059 -0.025 0.000 1.174 175 L HN 1.042 nan 8.230 nan 0.000 0.434 176 Q N 3.076 122.810 119.800 -0.110 0.000 2.371 176 Q HA 0.311 4.651 4.340 0.000 0.000 0.244 176 Q C -0.754 175.174 176.000 -0.121 0.000 0.882 176 Q CA -0.240 55.513 55.803 -0.084 0.000 0.866 176 Q CB 1.284 29.996 28.738 -0.044 0.000 1.399 176 Q HN 0.802 nan 8.270 nan 0.000 0.432 177 S N 3.764 119.390 115.700 -0.123 0.000 3.711 177 S HA -0.177 4.293 4.470 0.000 0.000 0.374 177 S C -0.356 174.117 174.600 -0.212 0.000 0.969 177 S CA 1.291 59.408 58.200 -0.139 0.000 1.198 177 S CB -1.227 61.913 63.200 -0.100 0.000 0.903 177 S HN 1.057 nan 8.310 nan 0.000 0.493 178 D N -1.458 118.763 120.400 -0.298 0.000 3.059 178 D HA -0.197 4.443 4.640 0.000 0.000 0.220 178 D C -0.287 175.711 176.300 -0.504 0.000 1.169 178 D CA 1.666 55.361 54.000 -0.508 0.000 0.902 178 D CB -0.971 39.517 40.800 -0.520 0.000 1.116 178 D HN 0.686 nan 8.370 nan 0.000 0.417 179 L N -0.011 121.006 121.223 -0.343 0.000 2.436 179 L HA 0.480 4.820 4.340 0.000 0.000 0.268 179 L C -0.287 176.401 176.870 -0.302 0.000 0.974 179 L CA -1.089 53.605 54.840 -0.244 0.000 0.826 179 L CB 1.450 43.426 42.059 -0.138 0.000 1.291 179 L HN -0.101 nan 8.230 nan 0.000 0.406 180 Y N 0.801 120.918 120.300 -0.305 0.000 2.307 180 Y HA 0.513 5.063 4.550 0.000 0.000 0.324 180 Y C 0.396 175.926 175.900 -0.616 0.000 1.238 180 Y CA -0.214 57.553 58.100 -0.556 0.000 1.280 180 Y CB 2.033 39.926 38.460 -0.944 0.000 1.248 180 Y HN 0.410 nan 8.280 nan 0.000 0.508 181 T N 4.295 118.812 114.554 -0.062 0.000 3.071 181 T HA 0.530 4.880 4.350 0.000 0.000 0.311 181 T C -1.493 173.316 174.700 0.183 0.000 1.042 181 T CA -0.712 61.440 62.100 0.086 0.000 1.028 181 T CB 0.998 69.910 68.868 0.074 0.000 1.068 181 T HN 0.501 nan 8.240 nan 0.000 0.451 182 L N -0.010 121.381 121.223 0.279 0.000 2.409 182 L HA 1.044 5.384 4.340 0.000 0.000 0.255 182 L C -0.975 176.029 176.870 0.223 0.000 1.027 182 L CA -0.615 54.374 54.840 0.248 0.000 0.834 182 L CB 2.113 44.336 42.059 0.273 0.000 1.426 182 L HN 0.477 nan 8.230 nan 0.000 0.411 183 S N 0.286 116.139 115.700 0.254 0.000 2.547 183 S HA 0.761 5.231 4.470 0.000 0.000 0.281 183 S C -0.992 173.850 174.600 0.404 0.000 1.118 183 S CA -0.560 57.798 58.200 0.263 0.000 0.947 183 S CB 1.739 65.048 63.200 0.183 0.000 1.053 183 S HN 0.936 nan 8.310 nan 0.000 0.482 184 S N 1.484 117.401 115.700 0.361 0.000 2.681 184 S HA 0.858 5.328 4.470 0.000 0.000 0.299 184 S C -0.523 174.369 174.600 0.487 0.000 1.113 184 S CA -0.424 58.036 58.200 0.433 0.000 1.013 184 S CB 1.383 64.843 63.200 0.432 0.000 1.076 184 S HN 0.790 nan 8.310 nan 0.000 0.534 185 S N 1.305 117.218 115.700 0.354 0.000 2.564 185 S HA 0.772 5.242 4.470 0.000 0.000 0.274 185 S C -1.507 172.874 174.600 -0.365 0.000 1.124 185 S CA -0.535 57.705 58.200 0.068 0.000 0.869 185 S CB 1.488 64.781 63.200 0.156 0.000 1.105 185 S HN 1.216 nan 8.310 nan 0.000 0.472 186 V N 2.284 121.794 119.914 -0.672 0.000 2.851 186 V HA 0.778 4.898 4.120 0.000 0.000 0.307 186 V C -1.181 174.565 176.094 -0.581 0.000 1.129 186 V CA -0.015 61.773 62.300 -0.854 0.000 0.932 186 V CB 2.090 32.974 31.823 -1.565 0.000 1.024 186 V HN 1.060 nan 8.190 nan 0.000 0.426 187 T N 5.959 120.248 114.554 -0.442 0.000 2.824 187 T HA 0.751 5.101 4.350 0.000 0.000 0.282 187 T C -0.560 173.984 174.700 -0.259 0.000 0.993 187 T CA -0.125 61.786 62.100 -0.314 0.000 0.967 187 T CB 1.387 70.115 68.868 -0.234 0.000 0.960 187 T HN 1.310 nan 8.240 nan 0.000 0.441 188 V N 1.736 121.518 119.914 -0.219 0.000 3.160 188 V HA 0.835 4.955 4.120 0.000 0.000 0.310 188 V C -3.126 172.919 176.094 -0.081 0.000 1.181 188 V CA -3.305 58.910 62.300 -0.141 0.000 1.047 188 V CB 1.694 33.437 31.823 -0.132 0.000 1.068 188 V HN 0.490 nan 8.190 nan 0.000 0.441 189 P HA 0.212 nan 4.420 nan 0.000 0.269 189 P C 0.938 178.258 177.300 0.033 0.000 1.215 189 P CA 0.554 63.653 63.100 -0.003 0.000 0.780 189 P CB 0.801 32.506 31.700 0.009 0.000 0.898 190 S N 0.872 116.597 115.700 0.041 0.000 2.382 190 S HA -0.192 4.278 4.470 0.000 0.000 0.228 190 S C 1.946 176.615 174.600 0.115 0.000 1.027 190 S CA 1.656 59.908 58.200 0.086 0.000 0.991 190 S CB -1.597 61.641 63.200 0.063 0.000 0.823 190 S HN 0.574 nan 8.310 nan 0.000 0.469 191 S N 3.445 119.189 115.700 0.074 0.000 2.351 191 S HA -0.192 4.278 4.470 0.000 0.000 0.220 191 S C 2.070 176.721 174.600 0.085 0.000 1.035 191 S CA 1.661 59.899 58.200 0.063 0.000 1.031 191 S CB -1.592 61.632 63.200 0.039 0.000 0.928 191 S HN 0.877 nan 8.310 nan 0.000 0.433 192 S N -1.106 114.650 115.700 0.093 0.000 2.559 192 S HA -0.050 4.420 4.470 0.000 0.000 0.250 192 S C -0.041 174.687 174.600 0.214 0.000 0.977 192 S CA 0.348 58.617 58.200 0.114 0.000 0.958 192 S CB -0.780 62.473 63.200 0.089 0.000 0.751 192 S HN 0.742 nan 8.310 nan 0.000 0.534 193 W N 1.972 123.267 121.300 -0.008 0.000 2.915 193 W HA 0.543 5.203 4.660 0.000 0.000 0.337 193 W C -2.609 173.911 176.519 0.002 0.000 1.102 193 W CA -2.078 55.265 57.345 -0.002 0.000 1.224 193 W CB 1.779 31.233 29.460 -0.009 0.000 1.416 193 W HN -0.200 nan 8.180 nan 0.000 0.503 194 P HA 0.016 nan 4.420 nan 0.000 0.258 194 P C 1.077 178.145 177.300 -0.386 0.000 1.416 194 P CA 0.570 62.956 63.100 -1.190 0.000 0.927 194 P CB 0.288 30.989 31.700 -1.664 0.000 1.444 195 S N 0.367 115.957 115.700 -0.183 0.000 2.374 195 S HA -0.179 4.291 4.470 0.000 0.000 0.227 195 S C 0.802 175.391 174.600 -0.018 0.000 1.037 195 S CA 0.933 59.084 58.200 -0.081 0.000 1.024 195 S CB -0.991 62.187 63.200 -0.036 0.000 0.861 195 S HN 0.299 nan 8.310 nan 0.000 0.456 196 E N 2.034 122.262 120.200 0.046 0.000 2.081 196 E HA 0.318 4.668 4.350 0.000 0.000 0.281 196 E C -0.442 176.256 176.600 0.163 0.000 0.986 196 E CA -0.311 56.145 56.400 0.094 0.000 0.796 196 E CB 1.186 30.949 29.700 0.105 0.000 1.085 196 E HN 0.267 nan 8.360 nan 0.000 0.398 197 T N 2.145 116.774 114.554 0.126 0.000 2.933 197 T HA 0.035 4.385 4.350 0.000 0.000 0.306 197 T C -0.298 174.535 174.700 0.221 0.000 1.045 197 T CA -0.125 62.075 62.100 0.166 0.000 1.143 197 T CB 0.153 69.087 68.868 0.109 0.000 1.003 197 T HN 0.150 nan 8.240 nan 0.000 0.540 198 V N 6.383 126.477 119.914 0.301 0.000 2.419 198 V HA 0.399 4.519 4.120 0.000 0.000 0.287 198 V C 0.197 176.485 176.094 0.324 0.000 1.017 198 V CA -0.747 61.728 62.300 0.292 0.000 0.844 198 V CB 1.817 33.778 31.823 0.230 0.000 1.011 198 V HN 1.072 nan 8.190 nan 0.000 0.429 199 T N 3.049 117.769 114.554 0.276 0.000 2.912 199 T HA 0.412 4.762 4.350 0.000 0.000 0.288 199 T C -0.237 174.480 174.700 0.030 0.000 1.030 199 T CA -0.459 61.741 62.100 0.167 0.000 1.020 199 T CB 1.621 70.533 68.868 0.074 0.000 1.056 199 T HN 0.860 nan 8.240 nan 0.000 0.480 200 c N 2.831 121.236 118.600 -0.326 0.000 2.264 200 c HA 0.640 5.210 4.570 0.000 0.000 0.322 200 c C -0.253 173.534 174.090 -0.504 0.000 1.210 200 c CA -1.482 54.292 56.329 -0.925 0.000 1.539 200 c CB -1.803 39.667 42.510 -1.733 0.000 2.167 200 c HN 0.785 nan 8.230 nan 0.000 0.463 201 N N 2.661 121.138 118.700 -0.373 0.000 2.470 201 N HA 0.475 5.215 4.740 0.000 0.000 0.268 201 N C -0.608 174.745 175.510 -0.262 0.000 1.136 201 N CA -0.212 52.700 53.050 -0.231 0.000 0.961 201 N CB 1.204 39.603 38.487 -0.147 0.000 1.067 201 N HN 0.627 nan 8.380 nan 0.000 0.468 202 V N 0.945 120.732 119.914 -0.211 0.000 2.444 202 V HA 0.750 4.870 4.120 0.000 0.000 0.294 202 V C -0.234 175.775 176.094 -0.143 0.000 1.022 202 V CA -0.898 61.282 62.300 -0.200 0.000 0.850 202 V CB 1.209 32.904 31.823 -0.213 0.000 0.992 202 V HN 0.815 nan 8.190 nan 0.000 0.426 203 A N 3.440 126.183 122.820 -0.127 0.000 2.342 203 A HA 0.735 5.055 4.320 0.000 0.000 0.323 203 A C -0.647 176.899 177.584 -0.063 0.000 1.125 203 A CA -0.482 51.504 52.037 -0.085 0.000 0.785 203 A CB 0.901 19.854 19.000 -0.079 0.000 1.221 203 A HN 0.944 nan 8.150 nan 0.000 0.463 204 H N 4.231 123.215 119.070 -0.142 0.000 2.854 204 H HA 0.287 4.843 4.556 0.000 0.000 0.275 204 H C -2.392 172.888 175.328 -0.079 0.000 1.198 204 H CA -1.649 54.314 56.048 -0.142 0.000 1.489 204 H CB 1.705 31.375 29.762 -0.153 0.000 1.519 204 H HN 0.355 nan 8.280 nan 0.000 0.503 205 P HA -0.158 nan 4.420 nan 0.000 0.216 205 P C 1.326 178.484 177.300 -0.237 0.000 1.153 205 P CA 1.894 64.863 63.100 -0.218 0.000 0.858 205 P CB 0.154 31.742 31.700 -0.187 0.000 0.789 206 A N -0.617 121.930 122.820 -0.456 0.000 2.225 206 A HA -0.100 4.220 4.320 0.000 0.000 0.215 206 A C 1.853 179.428 177.584 -0.014 0.000 1.164 206 A CA 1.921 53.813 52.037 -0.242 0.000 0.710 206 A CB -1.043 17.800 19.000 -0.261 0.000 0.780 206 A HN 0.368 nan 8.150 nan 0.000 0.473 207 S N -3.513 112.229 115.700 0.069 0.000 2.787 207 S HA 0.268 4.738 4.470 0.000 0.000 0.255 207 S C 0.445 175.098 174.600 0.089 0.000 1.051 207 S CA 0.738 59.036 58.200 0.165 0.000 1.124 207 S CB -0.273 63.114 63.200 0.312 0.000 1.104 207 S HN 0.718 nan 8.310 nan 0.000 0.623 208 S N 1.683 117.405 115.700 0.037 0.000 3.614 208 S HA -0.124 4.346 4.470 0.000 0.000 0.360 208 S C 0.168 174.783 174.600 0.025 0.000 1.023 208 S CA 1.037 59.245 58.200 0.014 0.000 1.114 208 S CB -2.448 60.758 63.200 0.011 0.000 0.907 208 S HN 1.282 nan 8.310 nan 0.000 0.470 209 T N -1.381 113.200 114.554 0.045 0.000 2.847 209 T HA 0.663 5.013 4.350 0.000 0.000 0.291 209 T C -0.910 173.792 174.700 0.004 0.000 0.998 209 T CA -0.832 61.285 62.100 0.028 0.000 0.967 209 T CB 1.958 70.849 68.868 0.038 0.000 0.954 209 T HN 0.355 nan 8.240 nan 0.000 0.441 210 K N 2.863 123.252 120.400 -0.020 0.000 2.270 210 K HA 0.715 5.035 4.320 0.000 0.000 0.255 210 K C -0.757 175.812 176.600 -0.051 0.000 0.936 210 K CA -0.901 55.360 56.287 -0.043 0.000 0.809 210 K CB 1.813 34.286 32.500 -0.044 0.000 1.131 210 K HN 0.710 nan 8.250 nan 0.000 0.427 211 V N -0.169 119.701 119.914 -0.075 0.000 2.876 211 V HA 0.597 4.717 4.120 0.000 0.000 0.312 211 V C -1.220 174.820 176.094 -0.091 0.000 1.085 211 V CA -0.855 61.401 62.300 -0.073 0.000 0.945 211 V CB 1.990 33.766 31.823 -0.078 0.000 1.017 211 V HN 0.739 nan 8.190 nan 0.000 0.428 212 D N 2.076 122.435 120.400 -0.068 0.000 2.269 212 D HA 0.709 5.349 4.640 0.000 0.000 0.244 212 D C -0.960 175.309 176.300 -0.051 0.000 0.992 212 D CA -0.338 53.620 54.000 -0.070 0.000 0.894 212 D CB 2.273 43.049 40.800 -0.039 0.000 1.248 212 D HN 0.719 nan 8.370 nan 0.000 0.468 213 K N 1.440 121.810 120.400 -0.050 0.000 2.695 213 K HA 0.155 4.475 4.320 0.000 0.000 0.255 213 K C -1.069 175.557 176.600 0.043 0.000 1.016 213 K CA -0.555 55.730 56.287 -0.004 0.000 0.928 213 K CB 1.048 33.537 32.500 -0.019 0.000 1.235 213 K HN 0.196 nan 8.250 nan 0.000 0.467 214 K N 4.563 125.012 120.400 0.081 0.000 2.326 214 K HA 0.261 4.581 4.320 0.000 0.000 0.275 214 K C -0.342 176.375 176.600 0.196 0.000 1.018 214 K CA -0.400 55.971 56.287 0.139 0.000 0.962 214 K CB 0.529 33.103 32.500 0.123 0.000 0.953 214 K HN 0.539 nan 8.250 nan 0.000 0.475 215 I N 6.606 127.350 120.570 0.290 0.000 2.347 215 I HA 0.100 4.270 4.170 0.000 0.000 0.283 215 I C 0.093 176.570 176.117 0.601 0.000 1.058 215 I CA -0.548 60.966 61.300 0.358 0.000 1.202 215 I CB 0.403 38.581 38.000 0.297 0.000 1.386 215 I HN 0.373 nan 8.210 nan 0.000 0.475 216 V N 5.788 125.964 119.914 0.438 0.000 2.975 216 V HA 0.737 4.857 4.120 0.000 0.000 0.318 216 V C -2.355 173.932 176.094 0.321 0.000 1.077 216 V CA -2.015 60.469 62.300 0.306 0.000 1.000 216 V CB 1.435 33.302 31.823 0.074 0.000 1.066 216 V HN 0.452 nan 8.190 nan 0.000 0.452 217 P HA 0.215 nan 4.420 nan 0.000 0.269 217 P C -0.598 176.759 177.300 0.096 0.000 1.215 217 P CA -0.220 62.942 63.100 0.103 0.000 0.780 217 P CB 0.492 32.076 31.700 -0.193 0.000 0.898 218 R N 1.580 122.155 120.500 0.125 0.000 2.537 218 R HA 0.067 4.407 4.340 0.000 0.000 0.280 218 R C 0.709 177.033 176.300 0.041 0.000 1.058 218 R CA -0.019 56.129 56.100 0.081 0.000 1.057 218 R CB -0.177 30.171 30.300 0.079 0.000 0.973 218 R HN 0.568 nan 8.270 nan 0.000 0.438 219 D N 0.000 120.417 120.400 0.029 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.008 54.000 0.013 0.000 0.868 219 D CB 0.000 40.808 40.800 0.014 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683