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 1sx6_1_A DATA FIRST_RESID 4 DATA SEQUENCE LAEHLLKPLP ADKQIETGPF LEAVSHLPPF FDCLGSPVFT PIKADISGNI DATA SEQUENCE TKIKAVYDTN PAKFRTLQNI LEVEKEMYGA EWPKVGATLA LMWLKRGLRF DATA SEQUENCE IQVFLQSICD GERDENHPNL IRVNATKAYE MALKKYHGWI VQKIFQAALY DATA SEQUENCE AAPYKSDFLK ALSKXQNVTE EECLEKIRLF LVNYTATIDV IYEMYTQMNA DATA SEQUENCE ELNYKV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.811 176.870 -0.099 0.000 1.165 4 L CA 0.000 54.777 54.840 -0.106 0.000 0.813 4 L CB 0.000 41.802 42.059 -0.429 0.000 0.961 5 A N 0.100 122.892 122.820 -0.046 0.000 2.302 5 A HA 0.278 4.590 4.320 -0.013 0.000 0.219 5 A C 1.141 178.695 177.584 -0.050 0.000 1.243 5 A CA 0.491 52.538 52.037 0.016 0.000 0.856 5 A CB -0.419 18.591 19.000 0.016 0.000 0.893 5 A HN 0.456 nan 8.150 nan 0.000 0.491 6 E N 0.044 120.173 120.200 -0.119 0.000 2.442 6 E HA 0.019 4.361 4.350 -0.013 0.000 0.195 6 E C -0.230 175.939 176.600 -0.719 0.000 1.030 6 E CA 0.553 56.744 56.400 -0.348 0.000 0.869 6 E CB 0.016 29.509 29.700 -0.346 0.000 0.857 6 E HN 0.721 nan 8.360 nan 0.000 0.505 7 H N 0.177 119.203 119.070 -0.075 0.000 2.616 7 H HA 0.265 4.812 4.556 -0.015 0.000 0.229 7 H C -0.016 175.350 175.328 0.065 0.000 1.418 7 H CA -0.271 55.701 56.048 -0.127 0.000 1.248 7 H CB 0.097 29.601 29.762 -0.431 0.000 1.822 7 H HN -0.054 nan 8.280 nan 0.000 0.522 8 L N 1.441 122.745 121.223 0.135 0.000 2.461 8 L HA 0.029 4.361 4.340 -0.013 0.000 0.272 8 L C 0.388 177.329 176.870 0.119 0.000 1.197 8 L CA -0.405 54.532 54.840 0.161 0.000 0.836 8 L CB 0.436 42.545 42.059 0.083 0.000 1.105 8 L HN 0.054 nan 8.230 nan 0.000 0.477 9 L N 3.274 124.549 121.223 0.086 0.000 2.417 9 L HA 0.166 4.498 4.340 -0.013 0.000 0.268 9 L C 0.474 177.386 176.870 0.071 0.000 1.158 9 L CA 0.209 55.107 54.840 0.096 0.000 0.819 9 L CB 0.306 42.429 42.059 0.108 0.000 1.112 9 L HN 0.454 nan 8.230 nan 0.000 0.458 10 K N 3.167 123.619 120.400 0.087 0.000 2.319 10 K HA 0.258 4.570 4.320 -0.013 0.000 0.265 10 K C -2.256 174.378 176.600 0.056 0.000 1.000 10 K CA -1.539 54.788 56.287 0.067 0.000 0.943 10 K CB -0.230 32.315 32.500 0.074 0.000 0.950 10 K HN 0.369 nan 8.250 nan 0.000 0.485 11 P HA 0.059 nan 4.420 nan 0.000 0.272 11 P C -0.268 177.053 177.300 0.035 0.000 1.230 11 P CA -0.250 62.867 63.100 0.029 0.000 0.788 11 P CB 0.474 32.186 31.700 0.021 0.000 0.949 12 L N 2.854 124.093 121.223 0.027 0.000 2.455 12 L HA 0.169 4.500 4.340 -0.013 0.000 0.272 12 L C -1.148 175.736 176.870 0.023 0.000 1.174 12 L CA -1.422 53.433 54.840 0.026 0.000 0.869 12 L CB -0.458 41.611 42.059 0.016 0.000 1.130 12 L HN 0.368 nan 8.230 nan 0.000 0.474 13 P HA 0.098 nan 4.420 nan 0.000 0.277 13 P C 0.184 177.495 177.300 0.017 0.000 1.276 13 P CA -0.469 62.645 63.100 0.023 0.000 0.788 13 P CB 0.777 32.493 31.700 0.027 0.000 1.114 14 A N 0.804 123.633 122.820 0.015 0.000 1.972 14 A HA -0.186 4.126 4.320 -0.013 0.000 0.219 14 A C 1.426 179.016 177.584 0.011 0.000 1.169 14 A CA 2.003 54.047 52.037 0.012 0.000 0.635 14 A CB -1.304 17.702 19.000 0.010 0.000 0.810 14 A HN 0.679 nan 8.150 nan 0.000 0.446 15 D N -1.984 118.423 120.400 0.012 0.000 2.340 15 D HA 0.040 4.672 4.640 -0.013 0.000 0.220 15 D C 0.589 176.895 176.300 0.010 0.000 1.039 15 D CA 0.343 54.349 54.000 0.011 0.000 0.866 15 D CB -0.355 40.452 40.800 0.011 0.000 0.913 15 D HN 0.409 nan 8.370 nan 0.000 0.523 16 K N -1.020 119.387 120.400 0.011 0.000 3.209 16 K HA -0.153 4.159 4.320 -0.013 0.000 0.289 16 K C -0.625 175.980 176.600 0.008 0.000 1.191 16 K CA 0.596 56.889 56.287 0.010 0.000 0.851 16 K CB -0.778 31.726 32.500 0.008 0.000 1.242 16 K HN 0.247 nan 8.250 nan 0.000 0.480 17 Q N 0.373 120.180 119.800 0.012 0.000 2.256 17 Q HA 0.373 4.705 4.340 -0.013 0.000 0.254 17 Q C 0.054 176.062 176.000 0.013 0.000 0.916 17 Q CA -0.171 55.639 55.803 0.011 0.000 0.932 17 Q CB 1.001 29.750 28.738 0.018 0.000 1.207 17 Q HN 0.250 nan 8.270 nan 0.000 0.426 18 I N 2.038 122.605 120.570 -0.005 0.000 2.304 18 I HA 0.133 4.295 4.170 -0.013 0.000 0.291 18 I C 0.530 176.655 176.117 0.014 0.000 1.018 18 I CA -0.352 60.944 61.300 -0.007 0.000 1.260 18 I CB 0.906 38.851 38.000 -0.091 0.000 1.390 18 I HN 0.337 nan 8.210 nan 0.000 0.475 19 E N 4.020 124.253 120.200 0.056 0.000 2.376 19 E HA 0.033 4.375 4.350 -0.013 0.000 0.266 19 E C 0.607 177.248 176.600 0.068 0.000 1.009 19 E CA 0.007 56.451 56.400 0.072 0.000 0.902 19 E CB 0.973 30.724 29.700 0.086 0.000 0.972 19 E HN 0.595 nan 8.360 nan 0.000 0.439 20 T N 2.390 116.956 114.554 0.020 0.000 2.732 20 T HA -0.106 4.236 4.350 -0.013 0.000 0.261 20 T C 1.728 176.310 174.700 -0.198 0.000 1.040 20 T CA 1.117 63.173 62.100 -0.072 0.000 1.145 20 T CB -0.272 68.518 68.868 -0.129 0.000 0.866 20 T HN 0.719 nan 8.240 nan 0.000 0.427 21 G N 2.509 111.066 108.800 -0.404 0.000 2.480 21 G HA2 -0.162 3.790 3.960 -0.013 0.000 0.216 21 G HA3 -0.162 3.790 3.960 -0.013 0.000 0.216 21 G C -0.686 174.183 174.900 -0.052 0.000 1.200 21 G CA 0.735 45.632 45.100 -0.339 0.000 0.782 21 G HN 0.411 nan 8.290 nan 0.000 0.554 22 P HA -0.064 nan 4.420 nan 0.000 0.218 22 P C 1.574 178.950 177.300 0.127 0.000 1.149 22 P CA 0.511 63.667 63.100 0.092 0.000 0.817 22 P CB -0.117 31.647 31.700 0.106 0.000 0.785 23 F N 0.559 120.519 119.950 0.017 0.000 2.095 23 F HA -0.181 4.334 4.527 -0.020 0.000 0.298 23 F C 1.882 177.715 175.800 0.054 0.000 1.104 23 F CA 1.573 59.600 58.000 0.045 0.000 1.232 23 F CB -0.907 38.110 39.000 0.028 0.000 0.987 23 F HN -0.258 nan 8.300 nan 0.000 0.475 24 L N -0.049 121.157 121.223 -0.029 0.000 2.093 24 L HA -0.153 4.179 4.340 -0.013 0.000 0.208 24 L C 2.592 179.393 176.870 -0.115 0.000 1.085 24 L CA 1.364 56.127 54.840 -0.128 0.000 0.755 24 L CB -0.867 41.179 42.059 -0.022 0.000 0.904 24 L HN 0.182 nan 8.230 nan 0.000 0.435 25 E N 0.819 120.997 120.200 -0.037 0.000 2.077 25 E HA -0.225 4.117 4.350 -0.013 0.000 0.193 25 E C 2.147 178.804 176.600 0.096 0.000 0.989 25 E CA 1.526 57.937 56.400 0.017 0.000 0.800 25 E CB 0.116 29.867 29.700 0.085 0.000 0.746 25 E HN 0.429 nan 8.360 nan 0.000 0.452 26 A N 0.836 123.709 122.820 0.088 0.000 1.855 26 A HA -0.137 4.174 4.320 -0.013 0.000 0.215 26 A C 2.441 180.120 177.584 0.158 0.000 1.191 26 A CA 2.054 54.200 52.037 0.181 0.000 0.613 26 A CB -0.866 18.197 19.000 0.105 0.000 0.829 26 A HN 0.253 nan 8.150 nan 0.000 0.442 27 V N -0.954 118.905 119.914 -0.093 0.000 2.970 27 V HA -0.094 4.018 4.120 -0.013 0.000 0.260 27 V C 2.213 178.305 176.094 -0.003 0.000 1.100 27 V CA 2.007 64.272 62.300 -0.059 0.000 1.122 27 V CB -1.158 30.500 31.823 -0.276 0.000 0.721 27 V HN 0.684 nan 8.190 nan 0.000 0.483 28 S N 0.023 115.681 115.700 -0.071 0.000 2.469 28 S HA -0.216 4.246 4.470 -0.013 0.000 0.238 28 S C 1.742 176.231 174.600 -0.184 0.000 0.998 28 S CA 1.374 59.495 58.200 -0.133 0.000 0.957 28 S CB -1.098 61.975 63.200 -0.212 0.000 0.764 28 S HN 0.819 nan 8.310 nan 0.000 0.514 29 H N 0.728 119.769 119.070 -0.049 0.000 2.551 29 H HA 0.271 4.819 4.556 -0.013 0.000 0.266 29 H C 1.698 177.087 175.328 0.102 0.000 0.977 29 H CA 0.764 56.766 56.048 -0.076 0.000 1.163 29 H CB 0.042 29.674 29.762 -0.216 0.000 1.381 29 H HN 0.438 nan 8.280 nan 0.000 0.581 30 L N 0.520 121.889 121.223 0.242 0.000 2.102 30 L HA -0.009 4.322 4.340 -0.013 0.000 0.202 30 L C -0.402 176.659 176.870 0.317 0.000 1.076 30 L CA 0.474 55.494 54.840 0.299 0.000 0.761 30 L CB -1.428 40.754 42.059 0.205 0.000 0.921 30 L HN 0.124 nan 8.230 nan 0.000 0.444 31 P HA -0.141 nan 4.420 nan 0.000 0.216 31 P C -1.371 176.118 177.300 0.315 0.000 1.153 31 P CA 1.613 64.953 63.100 0.401 0.000 0.858 31 P CB -1.104 30.723 31.700 0.212 0.000 0.789 32 P HA -0.137 nan 4.420 nan 0.000 0.219 32 P C 1.042 178.275 177.300 -0.112 0.000 1.146 32 P CA 1.097 64.175 63.100 -0.037 0.000 0.808 32 P CB -0.685 30.912 31.700 -0.172 0.000 0.779 33 F N -2.411 117.482 119.950 -0.095 0.000 2.373 33 F HA -0.132 4.389 4.527 -0.009 0.000 0.300 33 F C 1.758 177.404 175.800 -0.257 0.000 1.080 33 F CA 0.963 58.835 58.000 -0.214 0.000 1.417 33 F CB -0.964 37.840 39.000 -0.328 0.000 1.070 33 F HN -0.116 nan 8.300 nan 0.000 0.546 34 F N 0.141 120.156 119.950 0.108 0.000 2.325 34 F HA -0.129 4.389 4.527 -0.014 0.000 0.299 34 F C 2.014 177.826 175.800 0.020 0.000 1.090 34 F CA 0.858 58.868 58.000 0.018 0.000 1.392 34 F CB -0.619 38.416 39.000 0.059 0.000 1.053 34 F HN -0.061 nan 8.300 nan 0.000 0.521 35 D N -0.862 119.646 120.400 0.179 0.000 2.264 35 D HA -0.095 4.537 4.640 -0.013 0.000 0.208 35 D C 1.323 177.672 176.300 0.082 0.000 0.966 35 D CA 0.967 55.038 54.000 0.118 0.000 0.864 35 D CB -0.328 40.507 40.800 0.057 0.000 0.933 35 D HN 0.297 nan 8.370 nan 0.000 0.499 36 C N 0.454 119.783 119.300 0.048 0.000 2.647 36 C HA 0.333 4.785 4.460 -0.013 0.000 0.296 36 C C 1.736 176.757 174.990 0.052 0.000 1.403 36 C CA -0.535 58.504 59.018 0.035 0.000 1.781 36 C CB -1.142 26.593 27.740 -0.007 0.000 2.464 36 C HN 0.108 nan 8.230 nan 0.000 0.559 37 L N 1.245 122.489 121.223 0.034 0.000 2.529 37 L HA 0.336 4.668 4.340 -0.013 0.000 0.223 37 L C 1.904 178.860 176.870 0.143 0.000 1.113 37 L CA 1.683 56.522 54.840 -0.003 0.000 0.861 37 L CB -0.401 41.356 42.059 -0.504 0.000 1.012 37 L HN 0.544 nan 8.230 nan 0.000 0.461 38 G N -1.126 107.780 108.800 0.177 0.000 2.131 38 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.223 38 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.223 38 G C 0.303 175.329 174.900 0.210 0.000 0.990 38 G CA 0.237 45.442 45.100 0.174 0.000 0.671 38 G HN 0.399 nan 8.290 nan 0.000 0.521 39 S N -0.389 115.502 115.700 0.319 0.000 2.533 39 S HA 0.741 5.203 4.470 -0.013 0.000 0.271 39 S C -1.564 173.145 174.600 0.181 0.000 1.143 39 S CA -0.292 58.037 58.200 0.216 0.000 0.891 39 S CB 2.058 65.342 63.200 0.140 0.000 1.105 39 S HN 0.001 nan 8.310 nan 0.000 0.468 40 P HA 0.043 nan 4.420 nan 0.000 0.237 40 P C 1.334 178.591 177.300 -0.071 0.000 1.178 40 P CA 0.429 63.537 63.100 0.014 0.000 0.766 40 P CB -0.008 31.686 31.700 -0.011 0.000 0.876 41 V N -0.783 119.010 119.914 -0.202 0.000 2.568 41 V HA -0.197 3.915 4.120 -0.013 0.000 0.253 41 V C 1.997 177.832 176.094 -0.432 0.000 1.072 41 V CA 1.648 63.720 62.300 -0.380 0.000 1.084 41 V CB -1.429 30.048 31.823 -0.576 0.000 0.676 41 V HN -0.012 nan 8.190 nan 0.000 0.469 42 F N -0.163 119.772 119.950 -0.025 0.000 2.780 42 F HA 0.008 4.528 4.527 -0.012 0.000 0.299 42 F C 2.320 178.056 175.800 -0.108 0.000 1.146 42 F CA 0.755 58.727 58.000 -0.046 0.000 1.428 42 F CB -1.192 37.874 39.000 0.110 0.000 1.115 42 F HN 0.027 nan 8.300 nan 0.000 0.583 43 T N 1.219 115.803 114.554 0.049 0.000 2.684 43 T HA -0.122 4.219 4.350 -0.013 0.000 0.267 43 T C -0.369 174.291 174.700 -0.065 0.000 1.036 43 T CA 1.595 63.698 62.100 0.004 0.000 1.148 43 T CB -1.061 67.806 68.868 -0.001 0.000 0.863 43 T HN 0.114 nan 8.240 nan 0.000 0.436 44 P HA 0.086 nan 4.420 nan 0.000 0.218 44 P C 1.374 178.579 177.300 -0.157 0.000 1.149 44 P CA 0.764 63.793 63.100 -0.118 0.000 0.817 44 P CB -0.151 31.474 31.700 -0.125 0.000 0.785 45 I N -0.113 120.338 120.570 -0.198 0.000 2.202 45 I HA -0.245 3.917 4.170 -0.013 0.000 0.242 45 I C 2.520 178.367 176.117 -0.449 0.000 1.091 45 I CA 1.484 62.598 61.300 -0.311 0.000 1.368 45 I CB -0.463 37.335 38.000 -0.337 0.000 1.058 45 I HN -0.075 nan 8.210 nan 0.000 0.410 46 K N 1.431 121.540 120.400 -0.484 0.000 2.063 46 K HA -0.211 4.101 4.320 -0.013 0.000 0.208 46 K C 2.164 178.678 176.600 -0.143 0.000 1.048 46 K CA 1.590 57.675 56.287 -0.337 0.000 0.928 46 K CB -0.124 32.319 32.500 -0.096 0.000 0.713 46 K HN 0.302 nan 8.250 nan 0.000 0.442 47 A N 1.462 124.210 122.820 -0.119 0.000 1.933 47 A HA -0.219 4.093 4.320 -0.013 0.000 0.218 47 A C 2.004 179.541 177.584 -0.079 0.000 1.175 47 A CA 1.919 53.908 52.037 -0.079 0.000 0.628 47 A CB -0.662 18.291 19.000 -0.077 0.000 0.814 47 A HN 0.614 nan 8.150 nan 0.000 0.444 48 D N -0.029 120.307 120.400 -0.107 0.000 2.097 48 D HA -0.121 4.511 4.640 -0.013 0.000 0.197 48 D C 1.923 178.201 176.300 -0.036 0.000 0.984 48 D CA 1.405 55.350 54.000 -0.090 0.000 0.826 48 D CB -0.065 40.668 40.800 -0.111 0.000 0.973 48 D HN 0.497 nan 8.370 nan 0.000 0.460 49 I N 0.397 120.950 120.570 -0.029 0.000 2.163 49 I HA -0.216 3.945 4.170 -0.013 0.000 0.240 49 I C 2.793 178.941 176.117 0.051 0.000 1.081 49 I CA 0.521 61.849 61.300 0.046 0.000 1.353 49 I CB -0.428 37.628 38.000 0.093 0.000 1.054 49 I HN -0.042 nan 8.210 nan 0.000 0.407 50 S N 0.808 116.525 115.700 0.029 0.000 2.359 50 S HA -0.190 4.272 4.470 -0.013 0.000 0.223 50 S C 2.107 176.716 174.600 0.016 0.000 1.039 50 S CA 1.715 59.929 58.200 0.025 0.000 1.042 50 S CB -0.799 62.407 63.200 0.010 0.000 0.915 50 S HN 0.654 nan 8.310 nan 0.000 0.439 51 G N 2.074 110.873 108.800 -0.001 0.000 2.469 51 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.219 51 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.219 51 G C 1.401 176.309 174.900 0.013 0.000 1.150 51 G CA 0.973 46.069 45.100 -0.006 0.000 0.763 51 G HN 0.441 nan 8.290 nan 0.000 0.561 52 N N 0.520 119.237 118.700 0.029 0.000 2.142 52 N HA -0.007 4.725 4.740 -0.013 0.000 0.186 52 N C 2.296 177.852 175.510 0.075 0.000 1.023 52 N CA 0.686 53.772 53.050 0.060 0.000 0.852 52 N CB -0.199 38.343 38.487 0.092 0.000 0.998 52 N HN 0.353 nan 8.380 nan 0.000 0.424 53 I N 0.828 121.442 120.570 0.072 0.000 2.163 53 I HA -0.254 3.908 4.170 -0.013 0.000 0.243 53 I C 2.035 178.185 176.117 0.055 0.000 1.085 53 I CA 1.106 62.447 61.300 0.069 0.000 1.347 53 I CB -0.501 37.523 38.000 0.039 0.000 1.044 53 I HN 0.088 nan 8.210 nan 0.000 0.408 54 T N 0.451 115.028 114.554 0.039 0.000 2.746 54 T HA -0.190 4.152 4.350 -0.013 0.000 0.267 54 T C 1.917 176.643 174.700 0.042 0.000 1.039 54 T CA 1.391 63.512 62.100 0.035 0.000 1.142 54 T CB -0.119 68.761 68.868 0.020 0.000 0.866 54 T HN 0.274 nan 8.240 nan 0.000 0.444 55 K N 0.400 120.824 120.400 0.040 0.000 2.057 55 K HA 0.053 4.365 4.320 -0.013 0.000 0.206 55 K C 2.112 178.738 176.600 0.044 0.000 1.050 55 K CA 1.075 57.385 56.287 0.038 0.000 0.935 55 K CB -0.235 32.284 32.500 0.032 0.000 0.715 55 K HN 0.314 nan 8.250 nan 0.000 0.439 56 I N 0.904 121.510 120.570 0.061 0.000 2.202 56 I HA -0.252 3.910 4.170 -0.013 0.000 0.242 56 I C 2.280 178.447 176.117 0.083 0.000 1.091 56 I CA 0.930 62.269 61.300 0.064 0.000 1.368 56 I CB -0.158 37.906 38.000 0.107 0.000 1.058 56 I HN 0.002 nan 8.210 nan 0.000 0.410 57 K N 1.794 122.253 120.400 0.098 0.000 2.074 57 K HA -0.191 4.121 4.320 -0.013 0.000 0.209 57 K C 2.017 178.714 176.600 0.162 0.000 1.048 57 K CA 2.049 58.422 56.287 0.144 0.000 0.926 57 K CB -0.526 32.035 32.500 0.102 0.000 0.713 57 K HN 0.315 nan 8.250 nan 0.000 0.444 58 A N -0.243 122.633 122.820 0.093 0.000 1.930 58 A HA -0.047 4.265 4.320 -0.013 0.000 0.217 58 A C 2.322 179.936 177.584 0.049 0.000 1.175 58 A CA 1.584 53.663 52.037 0.070 0.000 0.627 58 A CB -0.535 18.494 19.000 0.048 0.000 0.815 58 A HN 0.129 nan 8.150 nan 0.000 0.443 59 V N -1.355 118.562 119.914 0.004 0.000 2.358 59 V HA -0.254 3.858 4.120 -0.013 0.000 0.246 59 V C 2.339 178.350 176.094 -0.138 0.000 1.047 59 V CA 1.981 64.207 62.300 -0.124 0.000 1.035 59 V CB -1.023 30.634 31.823 -0.277 0.000 0.658 59 V HN 0.724 nan 8.190 nan 0.000 0.452 60 Y N 1.679 121.896 120.300 -0.138 0.000 2.165 60 Y HA -0.265 4.279 4.550 -0.011 0.000 0.286 60 Y C 2.254 178.243 175.900 0.148 0.000 1.155 60 Y CA 2.035 60.163 58.100 0.047 0.000 1.164 60 Y CB -0.396 38.109 38.460 0.075 0.000 0.978 60 Y HN 0.322 nan 8.280 nan 0.000 0.513 61 D N -0.737 119.686 120.400 0.039 0.000 2.264 61 D HA -0.136 4.496 4.640 -0.013 0.000 0.208 61 D C 2.245 178.526 176.300 -0.031 0.000 0.966 61 D CA 1.709 55.684 54.000 -0.042 0.000 0.864 61 D CB -0.430 40.405 40.800 0.058 0.000 0.933 61 D HN 0.615 nan 8.370 nan 0.000 0.499 62 T N -2.268 112.311 114.554 0.042 0.000 2.951 62 T HA -0.091 4.251 4.350 -0.013 0.000 0.268 62 T C 0.936 175.679 174.700 0.071 0.000 1.073 62 T CA 0.462 62.607 62.100 0.075 0.000 1.134 62 T CB 0.255 69.201 68.868 0.130 0.000 0.884 62 T HN -0.133 nan 8.240 nan 0.000 0.479 63 N N 0.873 119.636 118.700 0.105 0.000 2.976 63 N HA 0.288 5.020 4.740 -0.013 0.000 0.220 63 N C -2.843 172.638 175.510 -0.049 0.000 1.428 63 N CA -1.418 51.635 53.050 0.006 0.000 0.748 63 N CB 1.644 40.097 38.487 -0.056 0.000 1.484 63 N HN -0.074 nan 8.380 nan 0.000 0.578 64 P HA -0.097 nan 4.420 nan 0.000 0.216 64 P C 1.065 178.326 177.300 -0.066 0.000 1.150 64 P CA 1.395 64.223 63.100 -0.454 0.000 0.843 64 P CB 0.440 31.885 31.700 -0.425 0.000 0.787 65 A N -0.292 122.493 122.820 -0.060 0.000 1.898 65 A HA -0.190 4.122 4.320 -0.013 0.000 0.216 65 A C 2.273 179.819 177.584 -0.063 0.000 1.181 65 A CA 1.811 53.833 52.037 -0.026 0.000 0.620 65 A CB -1.137 17.837 19.000 -0.042 0.000 0.819 65 A HN 0.119 nan 8.150 nan 0.000 0.442 66 K N -1.750 118.538 120.400 -0.188 0.000 2.148 66 K HA -0.074 4.238 4.320 -0.013 0.000 0.204 66 K C -0.093 176.255 176.600 -0.419 0.000 1.050 66 K CA 1.155 57.211 56.287 -0.385 0.000 0.942 66 K CB -0.151 31.949 32.500 -0.667 0.000 0.724 66 K HN 0.379 nan 8.250 nan 0.000 0.446 67 F N 0.397 120.396 119.950 0.082 0.000 2.850 67 F HA 0.343 4.861 4.527 -0.015 0.000 0.306 67 F C 1.369 177.334 175.800 0.274 0.000 1.162 67 F CA -0.651 57.453 58.000 0.172 0.000 1.327 67 F CB 0.173 39.309 39.000 0.227 0.000 0.953 67 F HN -0.068 nan 8.300 nan 0.000 0.507 68 R N 0.420 121.099 120.500 0.298 0.000 2.103 68 R HA -0.123 4.209 4.340 -0.013 0.000 0.242 68 R C 0.890 177.323 176.300 0.221 0.000 1.142 68 R CA 1.822 58.088 56.100 0.277 0.000 0.960 68 R CB -0.078 30.312 30.300 0.149 0.000 0.858 68 R HN 0.388 nan 8.270 nan 0.000 0.439 69 T N -3.775 110.880 114.554 0.169 0.000 2.942 69 T HA 0.298 4.639 4.350 -0.013 0.000 0.289 69 T C 1.249 176.014 174.700 0.107 0.000 1.044 69 T CA -0.923 61.240 62.100 0.104 0.000 1.023 69 T CB 1.487 70.394 68.868 0.065 0.000 1.123 69 T HN 0.041 nan 8.240 nan 0.000 0.512 70 L N 0.220 121.460 121.223 0.029 0.000 2.093 70 L HA -0.053 4.279 4.340 -0.013 0.000 0.208 70 L C 3.007 179.899 176.870 0.037 0.000 1.085 70 L CA 1.234 56.077 54.840 0.005 0.000 0.755 70 L CB -0.639 41.347 42.059 -0.122 0.000 0.904 70 L HN 0.744 nan 8.230 nan 0.000 0.435 71 Q N 0.998 120.812 119.800 0.023 0.000 2.077 71 Q HA -0.230 4.102 4.340 -0.013 0.000 0.206 71 Q C 1.918 177.952 176.000 0.056 0.000 0.989 71 Q CA 1.991 57.808 55.803 0.023 0.000 0.853 71 Q CB -0.199 28.546 28.738 0.012 0.000 0.907 71 Q HN 0.360 nan 8.270 nan 0.000 0.418 72 N N -0.007 118.745 118.700 0.086 0.000 2.061 72 N HA -0.162 4.570 4.740 -0.013 0.000 0.193 72 N C 1.735 177.378 175.510 0.223 0.000 1.030 72 N CA 1.688 54.807 53.050 0.114 0.000 0.856 72 N CB -0.385 38.179 38.487 0.128 0.000 1.023 72 N HN 0.374 nan 8.380 nan 0.000 0.424 73 I N 0.136 120.894 120.570 0.313 0.000 2.127 73 I HA -0.272 3.890 4.170 -0.013 0.000 0.241 73 I C 1.816 178.103 176.117 0.284 0.000 1.075 73 I CA 0.967 62.496 61.300 0.383 0.000 1.334 73 I CB -0.251 37.868 38.000 0.199 0.000 1.040 73 I HN 0.066 nan 8.210 nan 0.000 0.405 74 L N 0.705 122.040 121.223 0.186 0.000 2.093 74 L HA -0.209 4.123 4.340 -0.013 0.000 0.208 74 L C 2.656 179.563 176.870 0.063 0.000 1.085 74 L CA 1.835 56.809 54.840 0.224 0.000 0.755 74 L CB -0.796 41.326 42.059 0.105 0.000 0.904 74 L HN 0.390 nan 8.230 nan 0.000 0.435 75 E N -1.275 118.920 120.200 -0.009 0.000 2.076 75 E HA -0.117 4.225 4.350 -0.013 0.000 0.190 75 E C 2.083 178.600 176.600 -0.138 0.000 0.979 75 E CA 1.288 57.608 56.400 -0.133 0.000 0.807 75 E CB -0.522 29.129 29.700 -0.083 0.000 0.761 75 E HN 0.254 nan 8.360 nan 0.000 0.454 76 V N 2.044 121.952 119.914 -0.010 0.000 2.343 76 V HA -0.221 3.891 4.120 -0.013 0.000 0.247 76 V C 2.224 178.347 176.094 0.049 0.000 1.051 76 V CA 2.213 64.518 62.300 0.008 0.000 1.036 76 V CB -0.506 31.338 31.823 0.036 0.000 0.654 76 V HN 0.279 nan 8.190 nan 0.000 0.451 77 E N -0.266 120.032 120.200 0.164 0.000 2.208 77 E HA -0.213 4.129 4.350 -0.013 0.000 0.193 77 E C 2.249 178.808 176.600 -0.068 0.000 0.988 77 E CA 0.768 57.348 56.400 0.299 0.000 0.828 77 E CB -0.085 29.942 29.700 0.544 0.000 0.763 77 E HN 0.504 nan 8.360 nan 0.000 0.478 78 K N 1.228 121.187 120.400 -0.735 0.000 2.026 78 K HA -0.235 4.077 4.320 -0.013 0.000 0.208 78 K C 2.083 178.413 176.600 -0.450 0.000 1.048 78 K CA 1.491 57.035 56.287 -1.237 0.000 0.929 78 K CB 0.081 31.677 32.500 -1.506 0.000 0.713 78 K HN -0.103 nan 8.250 nan 0.000 0.439 79 E N 0.817 120.843 120.200 -0.291 0.000 2.047 79 E HA -0.154 4.188 4.350 -0.013 0.000 0.191 79 E C 1.941 178.476 176.600 -0.109 0.000 0.987 79 E CA 1.370 57.671 56.400 -0.164 0.000 0.799 79 E CB -0.131 29.487 29.700 -0.138 0.000 0.752 79 E HN 0.283 nan 8.360 nan 0.000 0.449 80 M N -1.123 118.415 119.600 -0.103 0.000 2.213 80 M HA -0.173 4.299 4.480 -0.013 0.000 0.263 80 M C 0.871 177.023 176.300 -0.247 0.000 1.062 80 M CA 1.533 56.723 55.300 -0.183 0.000 1.105 80 M CB 0.056 32.518 32.600 -0.231 0.000 1.385 80 M HN 0.211 nan 8.290 nan 0.000 0.417 81 Y N -1.072 119.237 120.300 0.015 0.000 2.483 81 Y HA 0.296 4.838 4.550 -0.014 0.000 0.258 81 Y C 1.607 177.547 175.900 0.066 0.000 1.083 81 Y CA 0.459 58.602 58.100 0.071 0.000 1.283 81 Y CB -0.059 38.499 38.460 0.163 0.000 1.178 81 Y HN 0.407 nan 8.280 nan 0.000 0.515 82 G N 1.356 110.255 108.800 0.165 0.000 2.591 82 G HA2 -0.425 3.527 3.960 -0.013 0.000 0.298 82 G HA3 -0.425 3.527 3.960 -0.013 0.000 0.298 82 G C 1.450 176.465 174.900 0.192 0.000 1.195 82 G CA 0.779 45.952 45.100 0.123 0.000 0.989 82 G HN 0.635 nan 8.290 nan 0.000 0.551 83 A N -0.422 122.488 122.820 0.150 0.000 2.121 83 A HA 0.232 4.544 4.320 -0.013 0.000 0.218 83 A C 2.065 179.736 177.584 0.147 0.000 1.154 83 A CA 2.360 54.479 52.037 0.137 0.000 0.679 83 A CB -0.394 18.659 19.000 0.089 0.000 0.795 83 A HN 0.728 nan 8.150 nan 0.000 0.458 84 E N -1.772 118.530 120.200 0.169 0.000 2.230 84 E HA 0.006 4.348 4.350 -0.013 0.000 0.192 84 E C 0.415 177.074 176.600 0.098 0.000 0.987 84 E CA 0.007 56.471 56.400 0.107 0.000 0.841 84 E CB -0.114 29.645 29.700 0.099 0.000 0.783 84 E HN 0.740 nan 8.360 nan 0.000 0.481 85 W N 3.165 124.457 121.300 -0.013 0.000 2.181 85 W HA 0.091 4.742 4.660 -0.016 0.000 0.335 85 W C -1.532 174.981 176.519 -0.009 0.000 1.310 85 W CA -1.509 55.818 57.345 -0.032 0.000 1.226 85 W CB 0.821 30.302 29.460 0.035 0.000 1.155 85 W HN -0.044 nan 8.180 nan 0.000 0.565 86 P HA -0.003 nan 4.420 nan 0.000 0.262 86 P C 0.002 176.952 177.300 -0.584 0.000 1.304 86 P CA 0.470 62.744 63.100 -1.377 0.000 0.859 86 P CB 0.203 30.961 31.700 -1.570 0.000 1.310 87 K N 1.493 121.715 120.400 -0.296 0.000 3.216 87 K HA 0.254 4.566 4.320 -0.013 0.000 0.277 87 K C -0.159 176.342 176.600 -0.166 0.000 1.246 87 K CA -0.117 56.072 56.287 -0.165 0.000 1.227 87 K CB -0.511 31.905 32.500 -0.139 0.000 1.487 87 K HN 0.047 nan 8.250 nan 0.000 0.341 88 V N -3.878 115.902 119.914 -0.223 0.000 3.204 88 V HA 0.751 4.863 4.120 -0.013 0.000 0.298 88 V C 0.213 176.151 176.094 -0.260 0.000 1.328 88 V CA -0.372 61.748 62.300 -0.300 0.000 1.035 88 V CB 1.060 32.495 31.823 -0.646 0.000 1.095 88 V HN 0.478 nan 8.190 nan 0.000 0.442 89 G N 1.892 110.563 108.800 -0.216 0.000 2.564 89 G HA2 0.062 4.014 3.960 -0.013 0.000 0.273 89 G HA3 0.062 4.014 3.960 -0.013 0.000 0.273 89 G C 1.047 175.947 174.900 0.000 0.000 1.242 89 G CA 1.339 46.394 45.100 -0.074 0.000 0.951 89 G HN 2.434 nan 8.290 nan 0.000 0.564 90 A N -1.978 120.860 122.820 0.031 0.000 2.014 90 A HA 0.212 4.524 4.320 -0.013 0.000 0.218 90 A C 2.572 180.206 177.584 0.083 0.000 1.163 90 A CA 2.773 54.833 52.037 0.037 0.000 0.652 90 A CB -0.861 18.126 19.000 -0.022 0.000 0.808 90 A HN 1.301 nan 8.150 nan 0.000 0.449 91 T N 0.284 114.900 114.554 0.102 0.000 2.665 91 T HA -0.181 4.161 4.350 -0.013 0.000 0.268 91 T C 1.810 176.571 174.700 0.102 0.000 1.035 91 T CA 1.737 63.905 62.100 0.113 0.000 1.151 91 T CB -0.337 68.557 68.868 0.044 0.000 0.862 91 T HN 0.328 nan 8.240 nan 0.000 0.438 92 L N 1.257 122.498 121.223 0.030 0.000 2.072 92 L HA 0.210 4.542 4.340 -0.013 0.000 0.205 92 L C 2.632 179.603 176.870 0.169 0.000 1.079 92 L CA 1.759 56.647 54.840 0.079 0.000 0.752 92 L CB -1.234 40.862 42.059 0.062 0.000 0.906 92 L HN 0.217 nan 8.230 nan 0.000 0.436 93 A N -0.435 122.460 122.820 0.125 0.000 1.892 93 A HA -0.258 4.054 4.320 -0.013 0.000 0.218 93 A C 2.252 179.915 177.584 0.132 0.000 1.188 93 A CA 2.226 54.343 52.037 0.133 0.000 0.631 93 A CB -1.142 17.911 19.000 0.088 0.000 0.822 93 A HN 0.478 nan 8.150 nan 0.000 0.447 94 L N -1.051 120.236 121.223 0.107 0.000 2.217 94 L HA -0.011 4.321 4.340 -0.013 0.000 0.211 94 L C 2.362 179.129 176.870 -0.171 0.000 1.107 94 L CA 2.041 56.921 54.840 0.066 0.000 0.783 94 L CB -0.417 41.733 42.059 0.152 0.000 0.919 94 L HN 0.537 nan 8.230 nan 0.000 0.442 95 M N -2.174 117.275 119.600 -0.252 0.000 2.132 95 M HA -0.237 4.235 4.480 -0.013 0.000 0.263 95 M C 1.910 177.815 176.300 -0.658 0.000 1.065 95 M CA 1.992 56.865 55.300 -0.712 0.000 1.122 95 M CB -0.206 32.078 32.600 -0.526 0.000 1.365 95 M HN 0.342 nan 8.290 nan 0.000 0.411 96 W N -0.209 120.933 121.300 -0.265 0.000 2.476 96 W HA -0.074 4.579 4.660 -0.011 0.000 0.281 96 W C 1.982 178.431 176.519 -0.116 0.000 1.230 96 W CA 0.079 57.304 57.345 -0.199 0.000 1.287 96 W CB -0.367 29.018 29.460 -0.125 0.000 1.108 96 W HN 0.215 nan 8.180 nan 0.000 0.567 97 L N 2.216 123.512 121.223 0.122 0.000 2.046 97 L HA -0.211 4.121 4.340 -0.013 0.000 0.208 97 L C 2.453 179.387 176.870 0.106 0.000 1.077 97 L CA 2.316 57.237 54.840 0.135 0.000 0.747 97 L CB -1.076 41.082 42.059 0.165 0.000 0.896 97 L HN 0.098 nan 8.230 nan 0.000 0.432 98 K N -0.951 119.423 120.400 -0.042 0.000 2.147 98 K HA -0.183 4.129 4.320 -0.013 0.000 0.205 98 K C 2.094 178.748 176.600 0.089 0.000 1.049 98 K CA 1.549 57.816 56.287 -0.034 0.000 0.936 98 K CB -0.425 31.857 32.500 -0.364 0.000 0.722 98 K HN 0.303 nan 8.250 nan 0.000 0.446 99 R N 0.674 121.159 120.500 -0.025 0.000 2.090 99 R HA 0.007 4.339 4.340 -0.013 0.000 0.228 99 R C 2.703 179.132 176.300 0.216 0.000 1.110 99 R CA 1.204 57.358 56.100 0.090 0.000 0.973 99 R CB -0.596 29.640 30.300 -0.107 0.000 0.869 99 R HN 0.468 nan 8.270 nan 0.000 0.440 100 G N 1.473 110.400 108.800 0.212 0.000 2.446 100 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.217 100 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.217 100 G C 1.419 176.537 174.900 0.363 0.000 1.168 100 G CA 0.666 45.926 45.100 0.267 0.000 0.771 100 G HN 0.124 nan 8.290 nan 0.000 0.551 101 L N -0.294 121.126 121.223 0.328 0.000 2.093 101 L HA 0.033 4.365 4.340 -0.013 0.000 0.208 101 L C 2.871 179.931 176.870 0.316 0.000 1.085 101 L CA 1.094 56.165 54.840 0.385 0.000 0.755 101 L CB -0.303 41.934 42.059 0.297 0.000 0.904 101 L HN 0.156 nan 8.230 nan 0.000 0.435 102 R N 0.438 121.083 120.500 0.242 0.000 2.092 102 R HA -0.201 4.131 4.340 -0.013 0.000 0.231 102 R C 2.198 178.623 176.300 0.207 0.000 1.119 102 R CA 1.457 57.641 56.100 0.140 0.000 0.970 102 R CB -0.746 29.619 30.300 0.107 0.000 0.864 102 R HN 0.265 nan 8.270 nan 0.000 0.440 103 F N 0.315 120.365 119.950 0.167 0.000 2.095 103 F HA -0.125 4.396 4.527 -0.011 0.000 0.298 103 F C 1.753 177.710 175.800 0.262 0.000 1.104 103 F CA 1.728 59.837 58.000 0.182 0.000 1.232 103 F CB -0.137 38.971 39.000 0.180 0.000 0.987 103 F HN 0.011 nan 8.300 nan 0.000 0.475 104 I N 0.245 121.162 120.570 0.577 0.000 2.226 104 I HA -0.322 3.840 4.170 -0.013 0.000 0.245 104 I C 2.597 178.975 176.117 0.436 0.000 1.100 104 I CA 1.645 63.259 61.300 0.524 0.000 1.374 104 I CB -0.724 37.596 38.000 0.533 0.000 1.057 104 I HN 0.351 nan 8.210 nan 0.000 0.413 105 Q N 0.942 121.024 119.800 0.471 0.000 2.030 105 Q HA -0.201 4.131 4.340 -0.013 0.000 0.204 105 Q C 2.370 178.463 176.000 0.155 0.000 0.986 105 Q CA 2.214 58.243 55.803 0.377 0.000 0.843 105 Q CB 0.010 28.846 28.738 0.164 0.000 0.904 105 Q HN 0.359 nan 8.270 nan 0.000 0.420 106 V N 0.844 120.787 119.914 0.049 0.000 2.358 106 V HA -0.215 3.897 4.120 -0.013 0.000 0.246 106 V C 2.114 178.186 176.094 -0.037 0.000 1.047 106 V CA 1.760 64.040 62.300 -0.034 0.000 1.035 106 V CB -0.838 30.929 31.823 -0.094 0.000 0.658 106 V HN 0.406 nan 8.190 nan 0.000 0.452 107 F N 0.752 120.550 119.950 -0.253 0.000 2.069 107 F HA -0.215 4.304 4.527 -0.014 0.000 0.298 107 F C 2.058 177.812 175.800 -0.076 0.000 1.113 107 F CA 1.816 59.674 58.000 -0.237 0.000 1.214 107 F CB -0.430 38.374 39.000 -0.326 0.000 0.978 107 F HN 0.025 nan 8.300 nan 0.000 0.474 108 L N -0.297 120.883 121.223 -0.071 0.000 2.083 108 L HA -0.209 4.123 4.340 -0.013 0.000 0.209 108 L C 2.490 179.296 176.870 -0.108 0.000 1.083 108 L CA 1.577 56.343 54.840 -0.124 0.000 0.752 108 L CB -0.808 41.294 42.059 0.072 0.000 0.899 108 L HN 0.239 nan 8.230 nan 0.000 0.433 109 Q N -0.326 119.449 119.800 -0.043 0.000 2.119 109 Q HA -0.177 4.155 4.340 -0.013 0.000 0.201 109 Q C 2.400 178.355 176.000 -0.074 0.000 0.972 109 Q CA 1.943 57.726 55.803 -0.034 0.000 0.847 109 Q CB -0.188 28.545 28.738 -0.008 0.000 0.903 109 Q HN 0.294 nan 8.270 nan 0.000 0.433 110 S N -0.682 114.954 115.700 -0.108 0.000 2.359 110 S HA -0.114 4.348 4.470 -0.013 0.000 0.224 110 S C 1.771 176.286 174.600 -0.142 0.000 1.035 110 S CA 1.267 59.399 58.200 -0.113 0.000 1.018 110 S CB -0.322 62.809 63.200 -0.115 0.000 0.876 110 S HN 0.458 nan 8.310 nan 0.000 0.448 111 I N 1.478 121.905 120.570 -0.238 0.000 2.142 111 I HA -0.184 3.978 4.170 -0.013 0.000 0.240 111 I C 2.641 178.694 176.117 -0.106 0.000 1.078 111 I CA 1.077 62.254 61.300 -0.205 0.000 1.343 111 I CB -1.854 35.971 38.000 -0.293 0.000 1.046 111 I HN 0.412 nan 8.210 nan 0.000 0.405 112 C N 0.891 120.137 119.300 -0.091 0.000 2.411 112 C HA -0.172 4.280 4.460 -0.013 0.000 0.279 112 C C 2.086 177.052 174.990 -0.040 0.000 1.288 112 C CA 0.704 59.692 59.018 -0.050 0.000 1.764 112 C CB -1.116 26.604 27.740 -0.033 0.000 1.974 112 C HN 0.479 nan 8.230 nan 0.000 0.498 113 D N -0.420 119.953 120.400 -0.045 0.000 2.349 113 D HA 0.166 4.798 4.640 -0.013 0.000 0.224 113 D C 1.746 178.028 176.300 -0.030 0.000 1.029 113 D CA 1.109 55.089 54.000 -0.034 0.000 0.879 113 D CB -0.342 40.437 40.800 -0.035 0.000 0.906 113 D HN 0.548 nan 8.370 nan 0.000 0.528 114 G N 1.275 110.054 108.800 -0.034 0.000 2.160 114 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.251 114 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.251 114 G C -0.021 174.867 174.900 -0.021 0.000 1.008 114 G CA -0.108 44.977 45.100 -0.024 0.000 0.724 114 G HN 0.364 nan 8.290 nan 0.000 0.514 115 E N 0.305 120.488 120.200 -0.029 0.000 2.324 115 E HA 0.485 4.827 4.350 -0.013 0.000 0.271 115 E C 0.899 177.493 176.600 -0.010 0.000 1.028 115 E CA 0.195 56.584 56.400 -0.019 0.000 0.890 115 E CB 0.391 30.076 29.700 -0.024 0.000 1.004 115 E HN 0.782 nan 8.360 nan 0.000 0.431 116 R N 1.158 121.663 120.500 0.008 0.000 2.766 116 R HA 0.398 4.730 4.340 -0.013 0.000 0.270 116 R C -1.346 174.978 176.300 0.041 0.000 1.035 116 R CA -1.060 55.056 56.100 0.026 0.000 0.911 116 R CB 0.696 31.013 30.300 0.028 0.000 1.243 116 R HN 0.216 nan 8.270 nan 0.000 0.460 117 D N 0.758 121.198 120.400 0.066 0.000 2.347 117 D HA 0.083 4.715 4.640 -0.013 0.000 0.235 117 D C 0.576 176.914 176.300 0.063 0.000 1.149 117 D CA -0.201 53.850 54.000 0.085 0.000 0.850 117 D CB 1.203 42.092 40.800 0.148 0.000 1.061 117 D HN 0.492 nan 8.370 nan 0.000 0.487 118 E N 3.106 123.326 120.200 0.035 0.000 2.097 118 E HA -0.213 4.129 4.350 -0.013 0.000 0.196 118 E C 1.157 177.741 176.600 -0.027 0.000 1.000 118 E CA 1.037 57.441 56.400 0.007 0.000 0.804 118 E CB 0.067 29.768 29.700 0.002 0.000 0.740 118 E HN 0.571 nan 8.360 nan 0.000 0.454 119 N N 0.558 119.233 118.700 -0.043 0.000 2.188 119 N HA -0.099 4.633 4.740 -0.013 0.000 0.184 119 N C 0.547 175.785 175.510 -0.453 0.000 1.018 119 N CA 0.979 53.901 53.050 -0.213 0.000 0.858 119 N CB -0.099 38.286 38.487 -0.169 0.000 0.989 119 N HN 0.374 nan 8.380 nan 0.000 0.426 120 H N -0.275 118.823 119.070 0.047 0.000 2.448 120 H HA 0.206 4.754 4.556 -0.014 0.000 0.237 120 H C -1.702 173.666 175.328 0.068 0.000 1.391 120 H CA -1.200 54.887 56.048 0.065 0.000 1.477 120 H CB 1.686 31.494 29.762 0.076 0.000 1.520 120 H HN 0.173 nan 8.280 nan 0.000 0.502 121 P HA -0.051 nan 4.420 nan 0.000 0.231 121 P C 0.997 178.353 177.300 0.094 0.000 1.168 121 P CA 0.703 63.851 63.100 0.079 0.000 0.779 121 P CB 0.626 32.346 31.700 0.034 0.000 0.844 122 N N -0.664 118.114 118.700 0.129 0.000 2.268 122 N HA 0.139 4.871 4.740 -0.013 0.000 0.204 122 N C 0.326 176.016 175.510 0.298 0.000 1.124 122 N CA -0.033 53.110 53.050 0.155 0.000 0.838 122 N CB -0.313 38.203 38.487 0.049 0.000 0.994 122 N HN 0.075 nan 8.380 nan 0.000 0.489 123 L N 0.506 121.878 121.223 0.247 0.000 2.400 123 L HA 0.423 4.755 4.340 -0.013 0.000 0.264 123 L C 1.171 178.114 176.870 0.123 0.000 1.061 123 L CA -0.661 54.295 54.840 0.192 0.000 0.799 123 L CB 1.347 43.490 42.059 0.140 0.000 1.240 123 L HN 0.078 nan 8.230 nan 0.000 0.461 124 I N -2.888 117.735 120.570 0.088 0.000 3.817 124 I HA 0.217 4.379 4.170 -0.013 0.000 0.325 124 I C 1.337 177.526 176.117 0.119 0.000 1.550 124 I CA -0.362 60.994 61.300 0.093 0.000 1.100 124 I CB 0.219 38.280 38.000 0.102 0.000 1.216 124 I HN 0.605 nan 8.210 nan 0.000 0.481 125 R N 0.985 121.516 120.500 0.051 0.000 2.092 125 R HA -0.035 4.297 4.340 -0.013 0.000 0.231 125 R C 2.222 178.565 176.300 0.071 0.000 1.119 125 R CA 1.242 57.347 56.100 0.008 0.000 0.970 125 R CB -0.320 29.925 30.300 -0.090 0.000 0.864 125 R HN 0.425 nan 8.270 nan 0.000 0.440 126 V N 2.466 122.424 119.914 0.073 0.000 2.515 126 V HA -0.184 3.928 4.120 -0.013 0.000 0.250 126 V C 1.641 177.795 176.094 0.099 0.000 1.058 126 V CA 1.608 63.956 62.300 0.081 0.000 1.064 126 V CB -0.325 31.536 31.823 0.062 0.000 0.675 126 V HN 0.336 nan 8.190 nan 0.000 0.461 127 N N 0.899 119.664 118.700 0.109 0.000 2.135 127 N HA -0.074 4.658 4.740 -0.013 0.000 0.186 127 N C 1.914 177.595 175.510 0.285 0.000 1.027 127 N CA 1.537 54.652 53.050 0.109 0.000 0.849 127 N CB -0.356 38.102 38.487 -0.049 0.000 1.002 127 N HN 0.537 nan 8.380 nan 0.000 0.425 128 A N 0.895 123.961 122.820 0.410 0.000 1.969 128 A HA -0.071 4.241 4.320 -0.013 0.000 0.218 128 A C 2.370 180.198 177.584 0.407 0.000 1.169 128 A CA 1.546 53.801 52.037 0.364 0.000 0.635 128 A CB -0.827 18.342 19.000 0.282 0.000 0.810 128 A HN 0.229 nan 8.150 nan 0.000 0.445 129 T N -0.524 114.241 114.554 0.353 0.000 2.777 129 T HA -0.102 4.240 4.350 -0.013 0.000 0.266 129 T C 1.990 176.822 174.700 0.220 0.000 1.040 129 T CA 1.582 63.901 62.100 0.365 0.000 1.141 129 T CB -0.118 68.906 68.868 0.260 0.000 0.868 129 T HN 0.619 nan 8.240 nan 0.000 0.444 130 K N 1.062 121.539 120.400 0.128 0.000 2.025 130 K HA -0.002 4.309 4.320 -0.013 0.000 0.207 130 K C 2.532 179.128 176.600 -0.007 0.000 1.049 130 K CA 1.161 57.476 56.287 0.047 0.000 0.933 130 K CB -0.329 32.183 32.500 0.020 0.000 0.714 130 K HN 0.242 nan 8.250 nan 0.000 0.438 131 A N 0.691 123.471 122.820 -0.068 0.000 1.892 131 A HA -0.237 4.075 4.320 -0.013 0.000 0.218 131 A C 2.108 179.662 177.584 -0.051 0.000 1.188 131 A CA 1.710 53.576 52.037 -0.284 0.000 0.631 131 A CB -1.082 17.354 19.000 -0.940 0.000 0.822 131 A HN 0.600 nan 8.150 nan 0.000 0.447 132 Y N 0.694 121.006 120.300 0.020 0.000 2.165 132 Y HA -0.198 4.344 4.550 -0.014 0.000 0.286 132 Y C 2.266 178.091 175.900 -0.124 0.000 1.155 132 Y CA 2.225 60.313 58.100 -0.021 0.000 1.164 132 Y CB -0.400 37.713 38.460 -0.578 0.000 0.978 132 Y HN 0.501 nan 8.280 nan 0.000 0.513 133 E N -0.911 119.213 120.200 -0.126 0.000 2.150 133 E HA -0.192 4.150 4.350 -0.013 0.000 0.193 133 E C 2.104 178.587 176.600 -0.196 0.000 0.985 133 E CA 1.459 57.742 56.400 -0.195 0.000 0.814 133 E CB -0.094 29.568 29.700 -0.063 0.000 0.752 133 E HN 0.508 nan 8.360 nan 0.000 0.466 134 M N -0.673 118.851 119.600 -0.127 0.000 2.334 134 M HA 0.074 4.546 4.480 -0.013 0.000 0.266 134 M C 2.202 178.450 176.300 -0.086 0.000 1.082 134 M CA 0.847 56.082 55.300 -0.107 0.000 1.141 134 M CB 0.067 32.614 32.600 -0.089 0.000 1.380 134 M HN 0.104 nan 8.290 nan 0.000 0.440 135 A N -0.327 122.464 122.820 -0.048 0.000 1.963 135 A HA 0.261 4.573 4.320 -0.013 0.000 0.207 135 A C 1.906 179.522 177.584 0.054 0.000 1.243 135 A CA 0.416 52.491 52.037 0.064 0.000 0.728 135 A CB 0.129 19.245 19.000 0.193 0.000 0.895 135 A HN 0.396 nan 8.150 nan 0.000 0.467 136 L N -1.837 119.281 121.223 -0.174 0.000 2.694 136 L HA 0.209 4.541 4.340 -0.013 0.000 0.228 136 L C 2.189 178.598 176.870 -0.770 0.000 1.048 136 L CA 0.565 55.192 54.840 -0.355 0.000 0.887 136 L CB -0.053 41.765 42.059 -0.402 0.000 1.265 136 L HN 0.301 nan 8.230 nan 0.000 0.492 137 K N 1.946 121.700 120.400 -1.077 0.000 2.147 137 K HA -0.206 4.106 4.320 -0.013 0.000 0.205 137 K C 1.965 178.245 176.600 -0.533 0.000 1.049 137 K CA 1.722 57.383 56.287 -1.044 0.000 0.936 137 K CB 0.128 32.073 32.500 -0.925 0.000 0.722 137 K HN 0.263 nan 8.250 nan 0.000 0.446 138 K N -0.884 119.153 120.400 -0.605 0.000 2.439 138 K HA -0.121 4.191 4.320 -0.013 0.000 0.197 138 K C 0.429 176.665 176.600 -0.607 0.000 1.041 138 K CA 1.052 56.985 56.287 -0.590 0.000 0.970 138 K CB 0.016 32.105 32.500 -0.684 0.000 0.773 138 K HN 0.180 nan 8.250 nan 0.000 0.479 139 Y N 0.618 120.827 120.300 -0.152 0.000 2.507 139 Y HA 0.290 4.831 4.550 -0.015 0.000 0.254 139 Y C -0.123 175.934 175.900 0.262 0.000 1.171 139 Y CA -0.621 57.462 58.100 -0.028 0.000 1.238 139 Y CB -0.006 38.360 38.460 -0.156 0.000 1.148 139 Y HN 0.067 nan 8.280 nan 0.000 0.525 140 H N -0.364 118.757 119.070 0.086 0.000 2.466 140 H HA 0.480 5.029 4.556 -0.012 0.000 0.338 140 H C 0.598 175.980 175.328 0.089 0.000 1.091 140 H CA -0.897 55.218 56.048 0.112 0.000 1.207 140 H CB 1.648 31.497 29.762 0.145 0.000 1.466 140 H HN 0.350 nan 8.280 nan 0.000 0.493 141 G N 1.615 110.518 108.800 0.172 0.000 2.653 141 G HA2 -0.121 3.830 3.960 -0.013 0.000 0.265 141 G HA3 -0.121 3.830 3.960 -0.013 0.000 0.265 141 G C 0.993 175.975 174.900 0.137 0.000 1.237 141 G CA -0.595 44.584 45.100 0.133 0.000 0.946 141 G HN 0.952 nan 8.290 nan 0.000 0.522 142 W N -0.307 121.044 121.300 0.085 0.000 2.425 142 W HA -0.033 4.619 4.660 -0.014 0.000 0.277 142 W C 1.465 178.032 176.519 0.080 0.000 1.231 142 W CA 0.589 57.986 57.345 0.086 0.000 1.248 142 W CB -0.481 29.016 29.460 0.062 0.000 1.117 142 W HN 0.321 nan 8.180 nan 0.000 0.568 143 I N 1.152 121.220 120.570 -0.836 0.000 2.286 143 I HA -0.244 3.918 4.170 -0.013 0.000 0.245 143 I C 2.545 178.464 176.117 -0.330 0.000 1.104 143 I CA 1.188 61.961 61.300 -0.879 0.000 1.397 143 I CB -0.772 36.669 38.000 -0.931 0.000 1.072 143 I HN -0.224 nan 8.210 nan 0.000 0.417 144 V N 0.546 120.329 119.914 -0.217 0.000 2.427 144 V HA -0.248 3.864 4.120 -0.013 0.000 0.248 144 V C 2.403 178.547 176.094 0.084 0.000 1.051 144 V CA 1.580 63.801 62.300 -0.131 0.000 1.048 144 V CB -0.713 30.929 31.823 -0.302 0.000 0.666 144 V HN 0.460 nan 8.190 nan 0.000 0.456 145 Q N -0.357 119.566 119.800 0.205 0.000 2.084 145 Q HA -0.208 4.124 4.340 -0.013 0.000 0.202 145 Q C 2.418 178.572 176.000 0.257 0.000 0.978 145 Q CA 1.226 57.243 55.803 0.357 0.000 0.844 145 Q CB -0.197 28.769 28.738 0.381 0.000 0.898 145 Q HN 0.450 nan 8.270 nan 0.000 0.426 146 K N 0.696 121.202 120.400 0.176 0.000 2.148 146 K HA -0.066 4.246 4.320 -0.013 0.000 0.204 146 K C 1.959 178.593 176.600 0.057 0.000 1.050 146 K CA 0.723 57.097 56.287 0.145 0.000 0.942 146 K CB -0.051 32.559 32.500 0.183 0.000 0.724 146 K HN 0.238 nan 8.250 nan 0.000 0.446 147 I N 0.319 120.895 120.570 0.010 0.000 2.315 147 I HA -0.275 3.887 4.170 -0.013 0.000 0.248 147 I C 2.223 178.312 176.117 -0.047 0.000 1.117 147 I CA 0.870 62.146 61.300 -0.040 0.000 1.404 147 I CB -0.317 37.636 38.000 -0.079 0.000 1.071 147 I HN 0.028 nan 8.210 nan 0.000 0.419 148 F N 1.954 121.811 119.950 -0.154 0.000 2.095 148 F HA -0.299 4.220 4.527 -0.013 0.000 0.298 148 F C 2.540 178.195 175.800 -0.241 0.000 1.104 148 F CA 1.835 59.660 58.000 -0.291 0.000 1.232 148 F CB -0.560 38.047 39.000 -0.655 0.000 0.987 148 F HN 0.045 nan 8.300 nan 0.000 0.475 149 Q N 0.208 119.817 119.800 -0.319 0.000 2.135 149 Q HA -0.204 4.128 4.340 -0.013 0.000 0.204 149 Q C 2.465 178.329 176.000 -0.227 0.000 0.981 149 Q CA 1.721 57.316 55.803 -0.347 0.000 0.856 149 Q CB -0.530 28.201 28.738 -0.013 0.000 0.902 149 Q HN 0.594 nan 8.270 nan 0.000 0.425 150 A N 0.885 123.644 122.820 -0.102 0.000 1.873 150 A HA -0.046 4.266 4.320 -0.013 0.000 0.215 150 A C 2.289 179.830 177.584 -0.071 0.000 1.186 150 A CA 1.385 53.426 52.037 0.006 0.000 0.616 150 A CB -0.800 18.175 19.000 -0.042 0.000 0.823 150 A HN 0.391 nan 8.150 nan 0.000 0.442 151 A N -0.611 122.063 122.820 -0.244 0.000 2.019 151 A HA -0.037 4.275 4.320 -0.013 0.000 0.219 151 A C 2.028 179.388 177.584 -0.374 0.000 1.164 151 A CA 1.624 53.466 52.037 -0.325 0.000 0.644 151 A CB -0.547 18.253 19.000 -0.332 0.000 0.805 151 A HN 0.637 nan 8.150 nan 0.000 0.449 152 L N -1.377 119.510 121.223 -0.560 0.000 2.191 152 L HA -0.120 4.212 4.340 -0.013 0.000 0.212 152 L C 1.938 178.543 176.870 -0.442 0.000 1.103 152 L CA 1.738 56.200 54.840 -0.630 0.000 0.769 152 L CB -0.832 40.644 42.059 -0.972 0.000 0.908 152 L HN 0.504 nan 8.230 nan 0.000 0.438 153 Y N -1.041 119.123 120.300 -0.228 0.000 2.561 153 Y HA 0.119 4.662 4.550 -0.012 0.000 0.291 153 Y C 2.356 178.180 175.900 -0.126 0.000 1.141 153 Y CA 0.608 58.612 58.100 -0.160 0.000 1.303 153 Y CB -0.696 37.675 38.460 -0.149 0.000 1.015 153 Y HN 0.256 nan 8.280 nan 0.000 0.547 154 A N 0.573 123.383 122.820 -0.016 0.000 2.168 154 A HA 0.256 4.568 4.320 -0.013 0.000 0.215 154 A C 1.565 179.246 177.584 0.161 0.000 1.152 154 A CA 0.449 52.487 52.037 0.002 0.000 0.716 154 A CB -0.892 17.983 19.000 -0.208 0.000 0.794 154 A HN 0.237 nan 8.150 nan 0.000 0.465 155 A N 1.628 124.524 122.820 0.127 0.000 2.567 155 A HA 0.435 4.747 4.320 -0.013 0.000 0.240 155 A C -1.722 175.877 177.584 0.024 0.000 1.053 155 A CA -0.646 51.457 52.037 0.110 0.000 0.755 155 A CB -0.325 18.677 19.000 0.003 0.000 0.978 155 A HN 0.382 nan 8.150 nan 0.000 0.507 156 P HA 0.265 nan 4.420 nan 0.000 0.276 156 P C -0.607 176.708 177.300 0.024 0.000 1.261 156 P CA -0.310 62.808 63.100 0.030 0.000 0.800 156 P CB 0.279 32.073 31.700 0.157 0.000 1.066 157 Y N -0.141 120.229 120.300 0.118 0.000 2.511 157 Y HA -0.003 4.538 4.550 -0.014 0.000 0.347 157 Y C 2.347 178.330 175.900 0.137 0.000 1.257 157 Y CA 0.459 58.623 58.100 0.107 0.000 1.469 157 Y CB 0.073 38.588 38.460 0.092 0.000 1.353 157 Y HN 0.435 nan 8.280 nan 0.000 0.617 158 K N 0.542 121.121 120.400 0.299 0.000 2.032 158 K HA -0.239 4.073 4.320 -0.013 0.000 0.209 158 K C 2.150 178.891 176.600 0.235 0.000 1.048 158 K CA 1.958 58.384 56.287 0.233 0.000 0.927 158 K CB -0.243 32.345 32.500 0.147 0.000 0.712 158 K HN 0.855 nan 8.250 nan 0.000 0.441 159 S N 1.036 116.846 115.700 0.184 0.000 2.365 159 S HA -0.200 4.262 4.470 -0.013 0.000 0.225 159 S C 1.500 176.183 174.600 0.139 0.000 1.039 159 S CA 1.759 60.031 58.200 0.121 0.000 1.033 159 S CB -0.484 62.752 63.200 0.058 0.000 0.887 159 S HN 0.344 nan 8.310 nan 0.000 0.447 160 D N 0.375 120.899 120.400 0.207 0.000 2.194 160 D HA 0.044 4.676 4.640 -0.013 0.000 0.204 160 D C 1.570 177.980 176.300 0.183 0.000 0.964 160 D CA 0.708 54.819 54.000 0.184 0.000 0.846 160 D CB -0.430 40.506 40.800 0.228 0.000 0.962 160 D HN 0.504 nan 8.370 nan 0.000 0.490 161 F N 1.647 121.648 119.950 0.085 0.000 2.146 161 F HA -0.071 4.446 4.527 -0.017 0.000 0.298 161 F C 2.021 177.841 175.800 0.033 0.000 1.096 161 F CA 0.998 59.036 58.000 0.063 0.000 1.275 161 F CB -0.264 38.792 39.000 0.093 0.000 1.008 161 F HN -0.164 nan 8.300 nan 0.000 0.480 162 L N 0.106 121.299 121.223 -0.050 0.000 2.095 162 L HA -0.139 4.193 4.340 -0.013 0.000 0.204 162 L C 2.623 179.411 176.870 -0.136 0.000 1.080 162 L CA 1.188 55.929 54.840 -0.166 0.000 0.759 162 L CB -0.786 41.258 42.059 -0.024 0.000 0.914 162 L HN 0.009 nan 8.230 nan 0.000 0.439 163 K N 0.764 121.134 120.400 -0.050 0.000 2.147 163 K HA -0.189 4.123 4.320 -0.013 0.000 0.205 163 K C 2.020 178.587 176.600 -0.056 0.000 1.049 163 K CA 1.459 57.725 56.287 -0.035 0.000 0.936 163 K CB 0.003 32.506 32.500 0.005 0.000 0.722 163 K HN 0.292 nan 8.250 nan 0.000 0.446 164 A N 1.202 123.976 122.820 -0.076 0.000 1.930 164 A HA -0.077 4.235 4.320 -0.013 0.000 0.217 164 A C 2.149 179.670 177.584 -0.105 0.000 1.175 164 A CA 0.921 52.914 52.037 -0.074 0.000 0.627 164 A CB -0.422 18.549 19.000 -0.050 0.000 0.815 164 A HN 0.293 nan 8.150 nan 0.000 0.443 165 L N 0.060 121.156 121.223 -0.211 0.000 2.201 165 L HA -0.063 4.268 4.340 -0.013 0.000 0.212 165 L C 0.793 177.621 176.870 -0.070 0.000 1.105 165 L CA 0.610 55.355 54.840 -0.158 0.000 0.775 165 L CB -0.184 41.651 42.059 -0.373 0.000 0.913 165 L HN 0.163 nan 8.230 nan 0.000 0.440 166 S N 0.846 116.496 115.700 -0.083 0.000 4.087 166 S HA 0.270 4.732 4.470 -0.013 0.000 0.213 166 S C 0.503 175.081 174.600 -0.037 0.000 1.415 166 S CA -0.276 57.893 58.200 -0.051 0.000 0.893 166 S CB -0.152 63.017 63.200 -0.051 0.000 1.529 166 S HN 0.336 nan 8.310 nan 0.000 0.457 170 N N 0.474 119.164 118.700 -0.017 0.000 2.605 170 N HA 0.583 5.315 4.740 -0.013 0.000 0.258 170 N C -0.503 174.997 175.510 -0.016 0.000 1.156 170 N CA 0.495 53.537 53.050 -0.014 0.000 1.008 170 N CB 1.002 39.482 38.487 -0.012 0.000 1.354 170 N HN 0.897 nan 8.380 nan 0.000 0.509 171 V N 0.878 120.782 119.914 -0.017 0.000 2.966 171 V HA 0.460 4.572 4.120 -0.013 0.000 0.288 171 V C 0.388 176.470 176.094 -0.019 0.000 1.380 171 V CA -0.512 61.777 62.300 -0.019 0.000 0.966 171 V CB 2.065 33.873 31.823 -0.025 0.000 1.115 171 V HN 0.906 nan 8.190 nan 0.000 0.436 172 T N 0.542 115.086 114.554 -0.017 0.000 2.813 172 T HA 0.228 4.570 4.350 -0.013 0.000 0.297 172 T C 1.052 175.740 174.700 -0.019 0.000 1.036 172 T CA 0.590 62.680 62.100 -0.016 0.000 1.044 172 T CB 1.082 69.942 68.868 -0.013 0.000 0.993 172 T HN 0.863 nan 8.240 nan 0.000 0.535 173 E N 0.271 120.462 120.200 -0.016 0.000 2.110 173 E HA -0.200 4.142 4.350 -0.013 0.000 0.193 173 E C 1.792 178.380 176.600 -0.019 0.000 0.988 173 E CA 1.347 57.737 56.400 -0.017 0.000 0.804 173 E CB -0.052 29.643 29.700 -0.008 0.000 0.745 173 E HN 0.802 nan 8.360 nan 0.000 0.458 174 E N 0.384 120.574 120.200 -0.016 0.000 2.106 174 E HA -0.191 4.151 4.350 -0.013 0.000 0.192 174 E C 1.812 178.401 176.600 -0.018 0.000 0.984 174 E CA 1.205 57.595 56.400 -0.015 0.000 0.806 174 E CB -0.059 29.634 29.700 -0.012 0.000 0.750 174 E HN 0.172 nan 8.360 nan 0.000 0.458 175 E N 0.194 120.382 120.200 -0.020 0.000 2.051 175 E HA -0.176 4.166 4.350 -0.013 0.000 0.192 175 E C 1.993 178.575 176.600 -0.029 0.000 0.991 175 E CA 1.101 57.488 56.400 -0.021 0.000 0.799 175 E CB -0.699 28.988 29.700 -0.021 0.000 0.748 175 E HN 0.328 nan 8.360 nan 0.000 0.449 176 C N -0.065 119.213 119.300 -0.037 0.000 2.413 176 C HA -0.080 4.372 4.460 -0.013 0.000 0.276 176 C C 2.620 177.577 174.990 -0.055 0.000 1.236 176 C CA 0.990 59.975 59.018 -0.055 0.000 1.735 176 C CB -1.287 26.413 27.740 -0.066 0.000 2.031 176 C HN 0.533 nan 8.230 nan 0.000 0.474 177 L N 0.564 121.762 121.223 -0.041 0.000 2.131 177 L HA -0.104 4.228 4.340 -0.013 0.000 0.210 177 L C 2.673 179.529 176.870 -0.022 0.000 1.092 177 L CA 1.842 56.661 54.840 -0.034 0.000 0.759 177 L CB -0.743 41.301 42.059 -0.026 0.000 0.903 177 L HN 0.357 nan 8.230 nan 0.000 0.435 178 E N 0.274 120.463 120.200 -0.018 0.000 2.106 178 E HA -0.165 4.177 4.350 -0.013 0.000 0.192 178 E C 2.079 178.678 176.600 -0.003 0.000 0.984 178 E CA 1.030 57.424 56.400 -0.009 0.000 0.806 178 E CB 0.147 29.841 29.700 -0.010 0.000 0.750 178 E HN 0.102 nan 8.360 nan 0.000 0.458 179 K N 0.134 120.526 120.400 -0.013 0.000 2.097 179 K HA -0.022 4.290 4.320 -0.013 0.000 0.205 179 K C 2.185 178.792 176.600 0.011 0.000 1.050 179 K CA 0.922 57.205 56.287 -0.008 0.000 0.938 179 K CB -0.469 32.011 32.500 -0.032 0.000 0.718 179 K HN 0.290 nan 8.250 nan 0.000 0.442 180 I N 0.619 121.180 120.570 -0.015 0.000 2.252 180 I HA -0.239 3.923 4.170 -0.013 0.000 0.245 180 I C 2.349 178.520 176.117 0.090 0.000 1.102 180 I CA 1.097 62.402 61.300 0.009 0.000 1.385 180 I CB -0.186 37.786 38.000 -0.047 0.000 1.064 180 I HN 0.115 nan 8.210 nan 0.000 0.414 181 R N 0.182 120.709 120.500 0.046 0.000 2.096 181 R HA -0.181 4.151 4.340 -0.013 0.000 0.235 181 R C 2.266 178.598 176.300 0.053 0.000 1.127 181 R CA 1.183 57.309 56.100 0.044 0.000 0.968 181 R CB -0.474 29.836 30.300 0.017 0.000 0.861 181 R HN 0.237 nan 8.270 nan 0.000 0.440 182 L N 0.446 121.703 121.223 0.057 0.000 1.994 182 L HA -0.155 4.176 4.340 -0.013 0.000 0.208 182 L C 2.013 178.930 176.870 0.079 0.000 1.071 182 L CA 1.619 56.491 54.840 0.053 0.000 0.745 182 L CB -0.798 41.288 42.059 0.045 0.000 0.892 182 L HN 0.053 nan 8.230 nan 0.000 0.431 183 F N -0.091 119.839 119.950 -0.033 0.000 2.120 183 F HA -0.256 4.275 4.527 0.007 0.000 0.300 183 F C 2.054 177.863 175.800 0.016 0.000 1.095 183 F CA 1.858 59.834 58.000 -0.040 0.000 1.249 183 F CB -0.400 38.530 39.000 -0.116 0.000 0.995 183 F HN 0.094 nan 8.300 nan 0.000 0.480 184 L N -0.761 120.451 121.223 -0.018 0.000 2.362 184 L HA -0.171 4.161 4.340 -0.013 0.000 0.219 184 L C 2.225 179.069 176.870 -0.042 0.000 1.134 184 L CA 0.263 55.090 54.840 -0.022 0.000 0.807 184 L CB -0.607 41.511 42.059 0.099 0.000 0.927 184 L HN 0.071 nan 8.230 nan 0.000 0.447 185 V N 0.273 120.157 119.914 -0.050 0.000 2.214 185 V HA -0.304 3.808 4.120 -0.013 0.000 0.245 185 V C 2.074 178.140 176.094 -0.047 0.000 1.047 185 V CA 2.159 64.437 62.300 -0.036 0.000 0.998 185 V CB -0.492 31.319 31.823 -0.021 0.000 0.633 185 V HN 0.528 nan 8.190 nan 0.000 0.446 186 N N -1.329 117.332 118.700 -0.066 0.000 2.354 186 N HA -0.104 4.628 4.740 -0.013 0.000 0.179 186 N C 1.640 177.129 175.510 -0.035 0.000 1.021 186 N CA 0.918 53.944 53.050 -0.041 0.000 0.887 186 N CB -0.432 38.042 38.487 -0.022 0.000 0.974 186 N HN 0.587 nan 8.380 nan 0.000 0.437 187 Y N 2.281 122.398 120.300 -0.306 0.000 2.070 187 Y HA -0.218 4.321 4.550 -0.019 0.000 0.280 187 Y C 2.280 178.110 175.900 -0.117 0.000 1.148 187 Y CA 1.685 59.604 58.100 -0.303 0.000 1.125 187 Y CB -0.758 37.300 38.460 -0.670 0.000 0.975 187 Y HN -0.008 nan 8.280 nan 0.000 0.492 188 T N 0.668 115.155 114.554 -0.111 0.000 2.708 188 T HA -0.175 4.167 4.350 -0.013 0.000 0.266 188 T C 2.133 176.762 174.700 -0.119 0.000 1.037 188 T CA 1.506 63.517 62.100 -0.149 0.000 1.146 188 T CB -0.868 67.962 68.868 -0.063 0.000 0.865 188 T HN 0.473 nan 8.240 nan 0.000 0.435 189 A N 1.404 124.182 122.820 -0.070 0.000 1.883 189 A HA -0.165 4.146 4.320 -0.013 0.000 0.217 189 A C 2.563 180.126 177.584 -0.035 0.000 1.186 189 A CA 2.257 54.268 52.037 -0.043 0.000 0.624 189 A CB -1.328 17.658 19.000 -0.023 0.000 0.822 189 A HN 0.484 nan 8.150 nan 0.000 0.444 190 T N 0.285 114.822 114.554 -0.029 0.000 2.708 190 T HA -0.090 4.252 4.350 -0.013 0.000 0.266 190 T C 1.809 176.501 174.700 -0.014 0.000 1.037 190 T CA 1.573 63.677 62.100 0.006 0.000 1.146 190 T CB -0.434 68.486 68.868 0.088 0.000 0.865 190 T HN 0.429 nan 8.240 nan 0.000 0.435 191 I N 1.381 121.902 120.570 -0.083 0.000 2.226 191 I HA -0.182 3.980 4.170 -0.013 0.000 0.245 191 I C 2.333 178.472 176.117 0.037 0.000 1.100 191 I CA 1.162 62.436 61.300 -0.044 0.000 1.374 191 I CB -0.426 37.456 38.000 -0.196 0.000 1.057 191 I HN 0.113 nan 8.210 nan 0.000 0.413 192 D N 0.632 121.005 120.400 -0.046 0.000 2.104 192 D HA -0.155 4.477 4.640 -0.013 0.000 0.194 192 D C 2.389 178.717 176.300 0.046 0.000 0.994 192 D CA 1.239 55.222 54.000 -0.027 0.000 0.830 192 D CB -0.451 40.316 40.800 -0.055 0.000 0.959 192 D HN 0.130 nan 8.370 nan 0.000 0.452 193 V N 1.049 120.979 119.914 0.026 0.000 2.392 193 V HA -0.225 3.887 4.120 -0.013 0.000 0.249 193 V C 2.465 178.593 176.094 0.057 0.000 1.059 193 V CA 1.147 63.466 62.300 0.031 0.000 1.051 193 V CB -0.343 31.485 31.823 0.007 0.000 0.658 193 V HN 0.203 nan 8.190 nan 0.000 0.455 194 I N -1.669 118.939 120.570 0.063 0.000 2.252 194 I HA -0.235 3.927 4.170 -0.013 0.000 0.245 194 I C 2.340 178.554 176.117 0.161 0.000 1.102 194 I CA 1.652 62.999 61.300 0.079 0.000 1.385 194 I CB -0.374 37.626 38.000 -0.001 0.000 1.064 194 I HN 0.246 nan 8.210 nan 0.000 0.414 195 Y N 0.905 121.205 120.300 -0.000 0.000 2.242 195 Y HA -0.262 4.282 4.550 -0.009 0.000 0.291 195 Y C 2.616 178.548 175.900 0.052 0.000 1.137 195 Y CA 1.791 59.890 58.100 -0.002 0.000 1.181 195 Y CB -0.310 38.117 38.460 -0.054 0.000 0.989 195 Y HN 0.221 nan 8.280 nan 0.000 0.527 196 E N 0.112 120.423 120.200 0.184 0.000 2.077 196 E HA -0.275 4.067 4.350 -0.013 0.000 0.193 196 E C 2.306 178.962 176.600 0.094 0.000 0.989 196 E CA 1.549 58.016 56.400 0.111 0.000 0.800 196 E CB -0.292 29.449 29.700 0.067 0.000 0.746 196 E HN 0.464 nan 8.360 nan 0.000 0.452 197 M N -0.559 119.097 119.600 0.094 0.000 2.159 197 M HA -0.194 4.278 4.480 -0.013 0.000 0.263 197 M C 1.489 177.790 176.300 0.002 0.000 1.063 197 M CA 1.527 56.853 55.300 0.043 0.000 1.110 197 M CB -0.106 32.511 32.600 0.027 0.000 1.374 197 M HN 0.220 nan 8.290 nan 0.000 0.411 198 Y N 0.200 120.472 120.300 -0.046 0.000 2.293 198 Y HA -0.152 4.388 4.550 -0.016 0.000 0.291 198 Y C 2.505 178.379 175.900 -0.043 0.000 1.137 198 Y CA 1.947 59.998 58.100 -0.082 0.000 1.202 198 Y CB -0.728 37.606 38.460 -0.210 0.000 0.990 198 Y HN 0.289 nan 8.280 nan 0.000 0.537 199 T N -0.690 113.928 114.554 0.106 0.000 2.770 199 T HA -0.139 4.203 4.350 -0.013 0.000 0.263 199 T C 1.784 176.514 174.700 0.050 0.000 1.039 199 T CA 1.166 63.309 62.100 0.072 0.000 1.142 199 T CB -0.109 68.805 68.868 0.078 0.000 0.868 199 T HN 0.230 nan 8.240 nan 0.000 0.435 200 Q N 0.420 120.245 119.800 0.043 0.000 2.167 200 Q HA 0.140 4.472 4.340 -0.013 0.000 0.202 200 Q C 1.941 177.964 176.000 0.038 0.000 0.970 200 Q CA 0.833 56.656 55.803 0.033 0.000 0.855 200 Q CB -0.210 28.543 28.738 0.025 0.000 0.911 200 Q HN 0.441 nan 8.270 nan 0.000 0.438 201 M N 0.136 119.759 119.600 0.039 0.000 2.561 201 M HA 0.041 4.513 4.480 -0.013 0.000 0.238 201 M C 0.237 176.637 176.300 0.166 0.000 1.131 201 M CA 0.138 55.498 55.300 0.099 0.000 1.046 201 M CB -0.698 31.969 32.600 0.111 0.000 1.532 201 M HN 0.133 nan 8.290 nan 0.000 0.497 202 N N 1.050 119.801 118.700 0.084 0.000 2.721 202 N HA -0.186 4.546 4.740 -0.013 0.000 0.249 202 N C 0.409 175.920 175.510 0.001 0.000 1.072 202 N CA 0.818 53.907 53.050 0.065 0.000 0.710 202 N CB -0.799 37.743 38.487 0.091 0.000 0.993 202 N HN 0.465 nan 8.380 nan 0.000 0.547 203 A N -0.851 121.912 122.820 -0.096 0.000 2.238 203 A HA 0.139 4.451 4.320 -0.013 0.000 0.210 203 A C 0.789 178.287 177.584 -0.142 0.000 1.179 203 A CA 0.475 52.291 52.037 -0.368 0.000 0.827 203 A CB 0.073 18.710 19.000 -0.604 0.000 0.856 203 A HN 0.489 nan 8.150 nan 0.000 0.488 204 E N 0.362 120.559 120.200 -0.005 0.000 2.360 204 E HA 0.454 4.796 4.350 -0.013 0.000 0.269 204 E C -0.740 175.809 176.600 -0.085 0.000 1.022 204 E CA 0.204 56.581 56.400 -0.039 0.000 0.887 204 E CB 0.251 29.930 29.700 -0.035 0.000 0.990 204 E HN 0.380 nan 8.360 nan 0.000 0.426 205 L N 4.099 125.237 121.223 -0.140 0.000 2.341 205 L HA 0.455 4.787 4.340 -0.013 0.000 0.267 205 L C 0.316 177.145 176.870 -0.068 0.000 1.009 205 L CA -0.687 54.129 54.840 -0.041 0.000 0.819 205 L CB 1.806 43.914 42.059 0.083 0.000 1.323 205 L HN 0.614 nan 8.230 nan 0.000 0.425 206 N N -0.417 118.325 118.700 0.071 0.000 2.204 206 N HA 0.067 4.799 4.740 -0.013 0.000 0.219 206 N C -0.718 174.887 175.510 0.158 0.000 1.151 206 N CA -0.400 52.731 53.050 0.135 0.000 0.867 206 N CB 0.396 38.949 38.487 0.109 0.000 1.043 206 N HN 0.489 nan 8.380 nan 0.000 0.516 207 Y N 0.757 121.126 120.300 0.116 0.000 2.578 207 Y HA 0.226 4.768 4.550 -0.012 0.000 0.339 207 Y C 0.051 176.096 175.900 0.241 0.000 1.231 207 Y CA -0.774 57.412 58.100 0.144 0.000 1.461 207 Y CB 0.611 39.139 38.460 0.114 0.000 1.323 207 Y HN -0.225 nan 8.280 nan 0.000 0.590 208 K N 3.194 123.761 120.400 0.278 0.000 2.123 208 K HA 0.649 4.961 4.320 -0.013 0.000 0.248 208 K C -0.571 176.206 176.600 0.295 0.000 0.969 208 K CA -0.983 55.449 56.287 0.243 0.000 0.882 208 K CB 2.106 34.719 32.500 0.188 0.000 1.080 208 K HN 0.707 nan 8.250 nan 0.000 0.441 209 V N 0.000 120.046 119.914 0.219 0.000 2.409 209 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 209 V CA 0.000 62.362 62.300 0.103 0.000 1.235 209 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556