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 3e8c_1_E DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWEN PAQNTAHLDQ FERIKTLGTG SFGRVMLVKH DATA SEQUENCE METGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VPGGEMFSHL RRIGRFSEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL LIDQQGYIQV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFSEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.614 176.600 0.023 0.000 1.382 13 E CA 0.000 56.409 56.400 0.015 0.000 0.976 13 E CB 0.000 29.709 29.700 0.015 0.000 0.812 14 S N -1.811 113.904 115.700 0.025 0.000 2.925 14 S HA 0.402 4.872 4.470 0.001 0.000 0.262 14 S C -0.775 173.841 174.600 0.028 0.000 0.725 14 S CA 0.513 58.735 58.200 0.038 0.000 0.871 14 S CB -0.153 63.074 63.200 0.045 0.000 1.096 14 S HN 1.913 nan 8.310 nan 0.000 0.551 15 V N 2.783 122.715 119.914 0.030 0.000 2.370 15 V HA 0.794 4.915 4.120 0.001 0.000 0.279 15 V C 1.264 177.412 176.094 0.090 0.000 1.280 15 V CA 0.747 63.091 62.300 0.073 0.000 1.392 15 V CB -0.295 31.568 31.823 0.067 0.000 1.464 15 V HN 1.299 nan 8.190 nan 0.000 0.525 16 K N 0.774 121.211 120.400 0.062 0.000 2.217 16 K HA -0.081 4.240 4.320 0.001 0.000 0.202 16 K C 1.848 178.495 176.600 0.077 0.000 1.051 16 K CA 1.515 57.839 56.287 0.062 0.000 0.952 16 K CB -0.098 32.420 32.500 0.029 0.000 0.736 16 K HN 0.794 nan 8.250 nan 0.000 0.453 17 E N -0.078 120.169 120.200 0.078 0.000 2.130 17 E HA -0.173 4.178 4.350 0.001 0.000 0.196 17 E C 1.584 178.243 176.600 0.098 0.000 0.998 17 E CA 1.548 57.992 56.400 0.073 0.000 0.806 17 E CB -0.521 29.221 29.700 0.071 0.000 0.738 17 E HN 0.616 nan 8.360 nan 0.000 0.459 18 F N 0.405 120.364 119.950 0.015 0.000 2.102 18 F HA -0.112 4.415 4.527 0.001 0.000 0.298 18 F C 1.819 177.658 175.800 0.064 0.000 1.105 18 F CA 1.558 59.576 58.000 0.030 0.000 1.239 18 F CB -0.251 38.744 39.000 -0.010 0.000 0.991 18 F HN 0.053 nan 8.300 nan 0.000 0.474 19 L N -0.101 121.177 121.223 0.092 0.000 2.141 19 L HA -0.146 4.194 4.340 0.001 0.000 0.209 19 L C 2.733 179.561 176.870 -0.070 0.000 1.094 19 L CA 0.969 55.815 54.840 0.010 0.000 0.763 19 L CB -1.089 41.026 42.059 0.094 0.000 0.908 19 L HN 0.269 nan 8.230 nan 0.000 0.437 20 A N -0.409 122.386 122.820 -0.042 0.000 1.898 20 A HA -0.147 4.174 4.320 0.001 0.000 0.216 20 A C 2.352 179.903 177.584 -0.055 0.000 1.181 20 A CA 1.222 53.238 52.037 -0.036 0.000 0.620 20 A CB -0.226 18.768 19.000 -0.009 0.000 0.819 20 A HN 0.141 nan 8.150 nan 0.000 0.442 21 K N -0.102 120.242 120.400 -0.094 0.000 2.097 21 K HA -0.017 4.304 4.320 0.001 0.000 0.205 21 K C 2.238 178.767 176.600 -0.118 0.000 1.050 21 K CA 1.198 57.425 56.287 -0.100 0.000 0.938 21 K CB -0.562 31.869 32.500 -0.115 0.000 0.718 21 K HN 0.443 nan 8.250 nan 0.000 0.442 22 A N 1.433 124.121 122.820 -0.220 0.000 1.933 22 A HA -0.188 4.133 4.320 0.001 0.000 0.218 22 A C 2.176 179.780 177.584 0.032 0.000 1.175 22 A CA 1.762 53.739 52.037 -0.101 0.000 0.628 22 A CB -0.302 18.636 19.000 -0.105 0.000 0.814 22 A HN 0.266 nan 8.150 nan 0.000 0.444 23 K N -0.331 120.058 120.400 -0.018 0.000 2.057 23 K HA -0.152 4.168 4.320 0.001 0.000 0.206 23 K C 2.081 178.744 176.600 0.105 0.000 1.050 23 K CA 1.422 57.726 56.287 0.029 0.000 0.935 23 K CB -0.157 32.326 32.500 -0.028 0.000 0.715 23 K HN 0.603 nan 8.250 nan 0.000 0.439 24 E N 0.532 120.764 120.200 0.053 0.000 2.058 24 E HA -0.261 4.089 4.350 0.001 0.000 0.194 24 E C 1.548 178.193 176.600 0.075 0.000 0.997 24 E CA 1.912 58.344 56.400 0.054 0.000 0.801 24 E CB -0.100 29.615 29.700 0.025 0.000 0.746 24 E HN 0.304 nan 8.360 nan 0.000 0.450 25 D N -0.679 119.771 120.400 0.084 0.000 2.117 25 D HA -0.171 4.470 4.640 0.001 0.000 0.198 25 D C 1.794 178.180 176.300 0.144 0.000 0.982 25 D CA 0.893 54.951 54.000 0.097 0.000 0.828 25 D CB -0.270 40.586 40.800 0.094 0.000 0.967 25 D HN 0.214 nan 8.370 nan 0.000 0.464 26 F N 0.699 120.683 119.950 0.056 0.000 2.102 26 F HA -0.055 4.472 4.527 0.001 0.000 0.298 26 F C 1.900 177.767 175.800 0.111 0.000 1.105 26 F CA 1.244 59.290 58.000 0.077 0.000 1.239 26 F CB -0.263 38.740 39.000 0.005 0.000 0.991 26 F HN -0.027 nan 8.300 nan 0.000 0.474 27 L N 0.179 121.431 121.223 0.048 0.000 2.141 27 L HA -0.191 4.150 4.340 0.001 0.000 0.209 27 L C 2.519 179.392 176.870 0.005 0.000 1.094 27 L CA 0.935 55.774 54.840 -0.002 0.000 0.763 27 L CB -0.685 41.429 42.059 0.092 0.000 0.908 27 L HN 0.071 nan 8.230 nan 0.000 0.437 28 K N 0.732 121.137 120.400 0.008 0.000 2.002 28 K HA -0.176 4.145 4.320 0.001 0.000 0.209 28 K C 2.047 178.633 176.600 -0.023 0.000 1.048 28 K CA 1.467 57.757 56.287 0.004 0.000 0.930 28 K CB -0.202 32.307 32.500 0.015 0.000 0.714 28 K HN 0.345 nan 8.250 nan 0.000 0.438 29 K N -0.313 120.058 120.400 -0.047 0.000 2.155 29 K HA -0.107 4.214 4.320 0.001 0.000 0.203 29 K C 1.926 178.465 176.600 -0.102 0.000 1.052 29 K CA 0.664 56.913 56.287 -0.063 0.000 0.948 29 K CB -0.089 32.389 32.500 -0.036 0.000 0.728 29 K HN 0.321 nan 8.250 nan 0.000 0.448 30 W N 2.373 123.416 121.300 -0.428 0.000 2.388 30 W HA -0.178 4.483 4.660 0.001 0.000 0.294 30 W C 1.574 177.966 176.519 -0.211 0.000 1.212 30 W CA 1.312 58.396 57.345 -0.435 0.000 1.271 30 W CB 0.229 29.249 29.460 -0.732 0.000 1.126 30 W HN 0.092 nan 8.180 nan 0.000 0.535 31 E N 0.434 120.616 120.200 -0.030 0.000 2.046 31 E HA -0.109 4.241 4.350 0.001 0.000 0.190 31 E C 0.212 176.748 176.600 -0.106 0.000 0.982 31 E CA 0.997 57.364 56.400 -0.056 0.000 0.800 31 E CB -0.476 29.231 29.700 0.011 0.000 0.756 31 E HN 0.276 nan 8.360 nan 0.000 0.449 32 N N 2.064 120.711 118.700 -0.087 0.000 2.976 32 N HA 0.217 4.958 4.740 0.001 0.000 0.255 32 N C -2.448 173.006 175.510 -0.092 0.000 1.312 32 N CA -0.950 52.053 53.050 -0.079 0.000 0.897 32 N CB 1.614 40.074 38.487 -0.044 0.000 1.184 32 N HN 0.122 nan 8.380 nan 0.000 0.497 33 P HA 0.182 nan 4.420 nan 0.000 0.274 33 P C -0.568 176.677 177.300 -0.092 0.000 1.246 33 P CA -0.359 62.661 63.100 -0.133 0.000 0.795 33 P CB 1.024 32.603 31.700 -0.202 0.000 1.006 34 A N 1.705 124.477 122.820 -0.080 0.000 2.310 34 A HA 0.465 4.785 4.320 0.001 0.000 0.299 34 A C -0.128 177.423 177.584 -0.056 0.000 1.147 34 A CA -0.304 51.704 52.037 -0.048 0.000 0.818 34 A CB 0.298 19.279 19.000 -0.031 0.000 1.096 34 A HN 0.573 nan 8.150 nan 0.000 0.495 35 Q N 0.664 120.457 119.800 -0.012 0.000 2.421 35 Q HA 0.329 4.669 4.340 0.001 0.000 0.280 35 Q C -0.920 175.134 176.000 0.090 0.000 1.085 35 Q CA -1.204 54.606 55.803 0.012 0.000 0.807 35 Q CB 1.614 30.359 28.738 0.011 0.000 1.405 35 Q HN 0.775 nan 8.270 nan 0.000 0.419 36 N N 1.122 119.922 118.700 0.166 0.000 2.689 36 N HA -0.166 4.574 4.740 0.001 0.000 0.263 36 N C 0.292 175.918 175.510 0.193 0.000 0.987 36 N CA 1.326 54.514 53.050 0.230 0.000 0.782 36 N CB -0.730 37.856 38.487 0.165 0.000 0.903 36 N HN 0.773 nan 8.380 nan 0.000 0.547 37 T N -3.730 110.983 114.554 0.265 0.000 3.148 37 T HA 0.540 4.890 4.350 0.001 0.000 0.253 37 T C 0.679 175.577 174.700 0.329 0.000 1.134 37 T CA 0.543 62.815 62.100 0.287 0.000 1.051 37 T CB 0.390 69.451 68.868 0.322 0.000 0.959 37 T HN 0.531 nan 8.240 nan 0.000 0.525 38 A N 1.241 124.186 122.820 0.209 0.000 2.536 38 A HA 0.683 5.004 4.320 0.001 0.000 0.293 38 A C -1.355 175.913 177.584 -0.527 0.000 1.119 38 A CA -1.063 50.916 52.037 -0.097 0.000 0.654 38 A CB 0.895 19.823 19.000 -0.120 0.000 1.291 38 A HN 0.635 nan 8.150 nan 0.000 0.439 39 H N -0.948 117.573 119.070 -0.916 0.000 2.928 39 H HA 0.584 5.141 4.556 0.001 0.000 0.371 39 H C 0.021 174.838 175.328 -0.851 0.000 1.186 39 H CA -0.676 54.737 56.048 -1.059 0.000 1.134 39 H CB 0.861 30.333 29.762 -0.483 0.000 1.824 39 H HN 0.719 nan 8.280 nan 0.000 0.554 40 L N 1.029 121.895 121.223 -0.594 0.000 2.083 40 L HA -0.135 4.205 4.340 0.001 0.000 0.209 40 L C 1.468 178.187 176.870 -0.251 0.000 1.083 40 L CA 2.226 56.926 54.840 -0.233 0.000 0.752 40 L CB -0.770 41.173 42.059 -0.192 0.000 0.899 40 L HN 0.767 nan 8.230 nan 0.000 0.433 41 D N -1.473 118.667 120.400 -0.432 0.000 2.371 41 D HA -0.204 4.436 4.640 0.001 0.000 0.221 41 D C 1.638 177.607 176.300 -0.552 0.000 0.986 41 D CA 0.556 54.317 54.000 -0.397 0.000 0.899 41 D CB -0.344 40.280 40.800 -0.293 0.000 0.902 41 D HN 0.549 nan 8.370 nan 0.000 0.530 42 Q N -0.782 118.501 119.800 -0.861 0.000 2.451 42 Q HA 0.113 4.453 4.340 0.001 0.000 0.206 42 Q C -0.348 174.970 176.000 -1.137 0.000 0.947 42 Q CA 0.325 55.489 55.803 -1.065 0.000 0.937 42 Q CB 0.197 28.068 28.738 -1.445 0.000 1.025 42 Q HN 0.240 nan 8.270 nan 0.000 0.511 43 F N 0.312 120.015 119.950 -0.413 0.000 2.495 43 F HA 0.307 4.835 4.527 0.001 0.000 0.327 43 F C 0.019 175.717 175.800 -0.171 0.000 1.103 43 F CA -1.219 56.625 58.000 -0.261 0.000 0.949 43 F CB 1.517 40.418 39.000 -0.165 0.000 1.142 43 F HN -0.205 nan 8.300 nan 0.000 0.457 44 E N 3.289 123.518 120.200 0.049 0.000 2.115 44 E HA 0.173 4.523 4.350 0.001 0.000 0.282 44 E C -0.284 176.338 176.600 0.037 0.000 0.987 44 E CA -0.824 55.582 56.400 0.010 0.000 0.797 44 E CB 0.777 30.462 29.700 -0.025 0.000 1.086 44 E HN 0.443 nan 8.360 nan 0.000 0.397 45 R N 5.898 126.414 120.500 0.026 0.000 2.267 45 R HA 0.133 4.473 4.340 0.001 0.000 0.319 45 R C 0.026 176.331 176.300 0.009 0.000 1.067 45 R CA 0.185 56.297 56.100 0.019 0.000 0.936 45 R CB 0.309 30.620 30.300 0.019 0.000 1.006 45 R HN 0.765 nan 8.270 nan 0.000 0.452 46 I N 2.568 123.139 120.570 0.001 0.000 3.136 46 I HA 0.172 4.343 4.170 0.001 0.000 0.262 46 I C 0.410 176.525 176.117 -0.003 0.000 1.132 46 I CA 0.274 61.576 61.300 0.003 0.000 1.450 46 I CB 0.243 38.250 38.000 0.011 0.000 1.315 46 I HN 0.506 nan 8.210 nan 0.000 0.460 47 K N 0.130 120.515 120.400 -0.024 0.000 2.598 47 K HA 0.252 4.572 4.320 0.001 0.000 0.271 47 K C -1.254 175.322 176.600 -0.039 0.000 0.947 47 K CA -0.479 55.799 56.287 -0.015 0.000 0.854 47 K CB 1.825 34.321 32.500 -0.006 0.000 1.401 47 K HN -0.166 nan 8.250 nan 0.000 0.415 48 T N 4.340 118.893 114.554 -0.002 0.000 2.779 48 T HA 0.210 4.561 4.350 0.001 0.000 0.296 48 T C 1.180 175.880 174.700 0.000 0.000 0.938 48 T CA -0.216 61.868 62.100 -0.026 0.000 1.119 48 T CB 0.394 69.267 68.868 0.007 0.000 0.891 48 T HN 0.459 nan 8.240 nan 0.000 0.526 49 L N 2.019 123.164 121.223 -0.130 0.000 2.463 49 L HA 0.392 4.733 4.340 0.001 0.000 0.219 49 L C 1.365 178.187 176.870 -0.080 0.000 1.088 49 L CA -0.008 54.725 54.840 -0.180 0.000 0.849 49 L CB 0.061 41.826 42.059 -0.490 0.000 1.012 49 L HN 0.775 nan 8.230 nan 0.000 0.468 50 G N -1.371 107.221 108.800 -0.345 0.000 2.601 50 G HA2 0.450 4.410 3.960 0.001 0.000 0.291 50 G HA3 0.450 4.410 3.960 0.001 0.000 0.291 50 G C -1.731 172.741 174.900 -0.712 0.000 1.456 50 G CA -0.202 44.543 45.100 -0.592 0.000 0.804 50 G HN -0.271 nan 8.290 nan 0.000 0.499 51 T N -1.497 112.626 114.554 -0.719 0.000 2.916 51 T HA 0.878 5.228 4.350 0.001 0.000 0.292 51 T C 0.114 174.644 174.700 -0.283 0.000 1.055 51 T CA 0.435 62.264 62.100 -0.452 0.000 1.009 51 T CB 1.715 70.353 68.868 -0.383 0.000 1.118 51 T HN 1.739 nan 8.240 nan 0.000 0.497 52 G N 0.219 108.864 108.800 -0.257 0.000 2.687 52 G HA2 0.465 4.425 3.960 0.001 0.000 0.291 52 G HA3 0.465 4.425 3.960 0.001 0.000 0.291 52 G C 0.589 175.359 174.900 -0.216 0.000 1.420 52 G CA 0.219 45.157 45.100 -0.271 0.000 0.796 52 G HN 0.663 nan 8.290 nan 0.000 0.485 53 S N -1.292 114.308 115.700 -0.166 0.000 2.402 53 S HA -0.026 4.445 4.470 0.001 0.000 0.229 53 S C 1.288 175.945 174.600 0.096 0.000 1.021 53 S CA 2.038 60.254 58.200 0.026 0.000 0.974 53 S CB -0.362 62.952 63.200 0.189 0.000 0.800 53 S HN 0.798 nan 8.310 nan 0.000 0.484 54 F N -0.970 118.964 119.950 -0.026 0.000 2.814 54 F HA 0.763 5.290 4.527 0.001 0.000 0.326 54 F C 0.419 176.166 175.800 -0.088 0.000 1.159 54 F CA -0.333 57.639 58.000 -0.046 0.000 1.234 54 F CB 0.236 39.219 39.000 -0.029 0.000 1.016 54 F HN 0.164 nan 8.300 nan 0.000 0.510 55 G N 1.189 109.834 108.800 -0.258 0.000 2.404 55 G HA2 0.488 4.449 3.960 0.001 0.000 0.253 55 G HA3 0.488 4.449 3.960 0.001 0.000 0.253 55 G C -1.722 173.024 174.900 -0.257 0.000 1.253 55 G CA -0.674 44.285 45.100 -0.236 0.000 0.917 55 G HN 0.528 nan 8.290 nan 0.000 0.480 56 R N -1.767 118.593 120.500 -0.235 0.000 2.716 56 R HA 0.738 5.079 4.340 0.001 0.000 0.271 56 R C -1.603 174.579 176.300 -0.197 0.000 1.028 56 R CA -0.991 54.971 56.100 -0.230 0.000 0.883 56 R CB 1.651 31.836 30.300 -0.192 0.000 1.250 56 R HN 0.629 nan 8.270 nan 0.000 0.465 57 V N 2.086 121.878 119.914 -0.203 0.000 2.483 57 V HA 0.556 4.677 4.120 0.001 0.000 0.295 57 V C -0.065 175.937 176.094 -0.152 0.000 1.035 57 V CA -0.576 61.633 62.300 -0.152 0.000 0.896 57 V CB 1.493 33.239 31.823 -0.129 0.000 0.986 57 V HN 0.625 nan 8.190 nan 0.000 0.447 58 M N 4.336 123.865 119.600 -0.118 0.000 2.530 58 M HA 0.493 4.974 4.480 0.001 0.000 0.307 58 M C -1.112 175.101 176.300 -0.146 0.000 1.161 58 M CA -0.887 54.342 55.300 -0.118 0.000 0.903 58 M CB 2.420 34.978 32.600 -0.070 0.000 1.711 58 M HN 0.511 nan 8.290 nan 0.000 0.451 59 L N 3.012 124.115 121.223 -0.200 0.000 2.367 59 L HA 0.549 4.890 4.340 0.001 0.000 0.275 59 L C -1.053 175.753 176.870 -0.107 0.000 1.129 59 L CA 0.202 54.879 54.840 -0.272 0.000 0.839 59 L CB 0.829 42.661 42.059 -0.378 0.000 1.133 59 L HN 0.518 nan 8.230 nan 0.000 0.453 60 V N 4.929 124.817 119.914 -0.044 0.000 3.078 60 V HA 0.531 4.652 4.120 0.001 0.000 0.311 60 V C -0.821 175.332 176.094 0.098 0.000 1.138 60 V CA -1.010 61.321 62.300 0.052 0.000 1.007 60 V CB 2.459 34.314 31.823 0.053 0.000 1.045 60 V HN 0.796 nan 8.190 nan 0.000 0.432 61 K N 1.590 122.045 120.400 0.091 0.000 2.502 61 K HA 0.446 4.766 4.320 0.001 0.000 0.254 61 K C -0.831 175.861 176.600 0.154 0.000 0.947 61 K CA -0.685 55.593 56.287 -0.015 0.000 0.834 61 K CB 0.897 33.279 32.500 -0.197 0.000 1.112 61 K HN 0.891 nan 8.250 nan 0.000 0.427 62 H N 4.733 123.926 119.070 0.205 0.000 3.026 62 H HA 0.015 4.572 4.556 0.001 0.000 0.289 62 H C 1.122 176.405 175.328 -0.074 0.000 1.022 62 H CA 0.410 56.515 56.048 0.096 0.000 1.477 62 H CB 0.628 30.574 29.762 0.307 0.000 1.510 62 H HN 0.652 nan 8.280 nan 0.000 0.535 63 M N 3.068 122.531 119.600 -0.228 0.000 2.123 63 M HA -0.139 4.341 4.480 0.001 0.000 0.263 63 M C 1.834 178.113 176.300 -0.035 0.000 1.069 63 M CA 1.156 56.375 55.300 -0.135 0.000 1.133 63 M CB 0.060 32.529 32.600 -0.218 0.000 1.356 63 M HN 0.684 nan 8.290 nan 0.000 0.415 64 E N -0.557 119.647 120.200 0.006 0.000 2.077 64 E HA -0.183 4.167 4.350 0.001 0.000 0.193 64 E C 1.980 178.633 176.600 0.089 0.000 0.989 64 E CA 1.847 58.281 56.400 0.056 0.000 0.800 64 E CB -0.718 29.031 29.700 0.081 0.000 0.746 64 E HN 0.411 nan 8.360 nan 0.000 0.452 65 T N -1.841 112.814 114.554 0.169 0.000 3.040 65 T HA 0.218 4.568 4.350 0.001 0.000 0.252 65 T C 1.311 176.040 174.700 0.048 0.000 1.064 65 T CA 1.458 63.598 62.100 0.067 0.000 1.110 65 T CB 0.008 68.867 68.868 -0.014 0.000 0.921 65 T HN 0.367 nan 8.240 nan 0.000 0.480 66 G N 1.278 110.112 108.800 0.056 0.000 2.199 66 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 66 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 66 G C -0.025 174.824 174.900 -0.084 0.000 0.982 66 G CA 0.093 45.182 45.100 -0.019 0.000 0.632 66 G HN 0.627 nan 8.290 nan 0.000 0.529 67 N N 0.744 119.425 118.700 -0.032 0.000 2.483 67 N HA 0.418 5.159 4.740 0.001 0.000 0.264 67 N C 0.027 175.362 175.510 -0.292 0.000 1.197 67 N CA -0.198 52.762 53.050 -0.151 0.000 0.927 67 N CB 0.266 38.625 38.487 -0.214 0.000 1.065 67 N HN 0.478 nan 8.380 nan 0.000 0.461 68 H N 1.177 120.119 119.070 -0.213 0.000 2.582 68 H HA 0.277 4.833 4.556 0.001 0.000 0.345 68 H C -0.805 174.328 175.328 -0.325 0.000 1.104 68 H CA 0.480 56.439 56.048 -0.148 0.000 1.390 68 H CB 0.442 30.185 29.762 -0.031 0.000 1.461 68 H HN 0.466 nan 8.280 nan 0.000 0.551 69 Y N -0.348 120.089 120.300 0.229 0.000 2.615 69 Y HA 0.550 5.100 4.550 0.001 0.000 0.341 69 Y C -0.282 175.658 175.900 0.066 0.000 1.089 69 Y CA -1.307 56.917 58.100 0.208 0.000 1.049 69 Y CB 1.422 40.016 38.460 0.223 0.000 1.296 69 Y HN 0.724 nan 8.280 nan 0.000 0.470 70 A N 2.338 125.342 122.820 0.306 0.000 2.310 70 A HA 0.734 5.055 4.320 0.001 0.000 0.299 70 A C -0.783 176.847 177.584 0.076 0.000 1.147 70 A CA -0.573 51.545 52.037 0.136 0.000 0.818 70 A CB 0.550 19.680 19.000 0.216 0.000 1.096 70 A HN 0.776 nan 8.150 nan 0.000 0.495 71 M N 2.949 122.542 119.600 -0.012 0.000 2.106 71 M HA 0.342 4.822 4.480 0.001 0.000 0.288 71 M C -0.712 175.559 176.300 -0.049 0.000 0.941 71 M CA -0.365 54.904 55.300 -0.052 0.000 0.934 71 M CB 1.058 33.594 32.600 -0.106 0.000 1.551 71 M HN 0.718 nan 8.290 nan 0.000 0.437 72 K N 5.799 126.173 120.400 -0.044 0.000 2.312 72 K HA 0.473 4.793 4.320 0.001 0.000 0.287 72 K C -1.358 175.168 176.600 -0.123 0.000 1.062 72 K CA -0.207 56.034 56.287 -0.076 0.000 0.934 72 K CB 0.624 33.097 32.500 -0.046 0.000 1.027 72 K HN 0.738 nan 8.250 nan 0.000 0.478 73 I N 6.222 126.692 120.570 -0.167 0.000 2.362 73 I HA 0.213 4.384 4.170 0.001 0.000 0.289 73 I C -0.796 175.139 176.117 -0.304 0.000 0.994 73 I CA -1.013 60.117 61.300 -0.282 0.000 1.158 73 I CB 1.270 39.165 38.000 -0.175 0.000 1.315 73 I HN 0.340 nan 8.210 nan 0.000 0.451 74 L N 5.371 126.357 121.223 -0.394 0.000 2.313 74 L HA 0.372 4.713 4.340 0.001 0.000 0.283 74 L C -0.044 176.639 176.870 -0.312 0.000 1.013 74 L CA -0.295 54.389 54.840 -0.259 0.000 0.816 74 L CB 1.352 43.291 42.059 -0.199 0.000 1.236 74 L HN 0.561 nan 8.230 nan 0.000 0.419 75 D N 3.186 123.490 120.400 -0.160 0.000 2.339 75 D HA 0.041 4.681 4.640 0.001 0.000 0.256 75 D C 1.038 177.241 176.300 -0.162 0.000 1.214 75 D CA 0.033 53.943 54.000 -0.149 0.000 0.877 75 D CB 1.304 42.070 40.800 -0.057 0.000 1.111 75 D HN 0.465 nan 8.370 nan 0.000 0.478 76 K N 2.536 122.769 120.400 -0.278 0.000 2.063 76 K HA -0.199 4.122 4.320 0.001 0.000 0.208 76 K C 1.913 178.518 176.600 0.007 0.000 1.048 76 K CA 1.242 57.328 56.287 -0.336 0.000 0.928 76 K CB 0.156 32.447 32.500 -0.347 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.442 77 Q N 0.561 120.368 119.800 0.012 0.000 2.124 77 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 77 Q C 1.845 177.870 176.000 0.042 0.000 0.977 77 Q CA 1.416 57.246 55.803 0.046 0.000 0.850 77 Q CB -0.006 28.747 28.738 0.025 0.000 0.901 77 Q HN 0.281 nan 8.270 nan 0.000 0.429 78 K N -0.143 120.278 120.400 0.036 0.000 2.228 78 K HA -0.026 4.295 4.320 0.001 0.000 0.202 78 K C 2.033 178.642 176.600 0.015 0.000 1.051 78 K CA 0.628 56.952 56.287 0.062 0.000 0.960 78 K CB 0.191 32.762 32.500 0.118 0.000 0.743 78 K HN -0.013 nan 8.250 nan 0.000 0.458 79 V N 1.031 120.929 119.914 -0.026 0.000 2.358 79 V HA -0.215 3.906 4.120 0.001 0.000 0.246 79 V C 2.199 178.256 176.094 -0.062 0.000 1.047 79 V CA 1.452 63.642 62.300 -0.183 0.000 1.035 79 V CB -0.240 31.550 31.823 -0.055 0.000 0.658 79 V HN 0.062 nan 8.190 nan 0.000 0.452 80 V N -0.305 119.654 119.914 0.075 0.000 2.307 80 V HA -0.271 3.850 4.120 0.001 0.000 0.245 80 V C 2.409 178.487 176.094 -0.026 0.000 1.045 80 V CA 2.228 64.539 62.300 0.020 0.000 1.024 80 V CB -0.657 31.191 31.823 0.043 0.000 0.651 80 V HN 0.506 nan 8.190 nan 0.000 0.449 81 K N -0.064 120.330 120.400 -0.009 0.000 2.032 81 K HA -0.133 4.188 4.320 0.001 0.000 0.209 81 K C 1.782 178.369 176.600 -0.021 0.000 1.048 81 K CA 1.584 57.866 56.287 -0.008 0.000 0.927 81 K CB -0.188 32.320 32.500 0.014 0.000 0.712 81 K HN 0.397 nan 8.250 nan 0.000 0.441 82 L N 0.944 122.140 121.223 -0.045 0.000 2.612 82 L HA 0.080 4.420 4.340 0.001 0.000 0.230 82 L C -0.085 176.732 176.870 -0.088 0.000 1.140 82 L CA 0.140 54.952 54.840 -0.048 0.000 0.896 82 L CB -0.091 41.948 42.059 -0.033 0.000 1.065 82 L HN 0.173 nan 8.230 nan 0.000 0.447 83 K N 0.472 120.810 120.400 -0.104 0.000 3.162 83 K HA -0.197 4.124 4.320 0.001 0.000 0.268 83 K C 0.140 176.641 176.600 -0.166 0.000 1.062 83 K CA 0.187 56.404 56.287 -0.117 0.000 0.769 83 K CB -1.139 31.309 32.500 -0.087 0.000 1.274 83 K HN 0.347 nan 8.250 nan 0.000 0.478 84 Q N -0.453 119.225 119.800 -0.204 0.000 2.172 84 Q HA 0.246 4.586 4.340 0.001 0.000 0.217 84 Q C 1.612 177.568 176.000 -0.073 0.000 0.832 84 Q CA -0.036 55.651 55.803 -0.194 0.000 1.010 84 Q CB 0.326 28.773 28.738 -0.486 0.000 1.133 84 Q HN 0.495 nan 8.270 nan 0.000 0.489 85 I N 0.510 121.042 120.570 -0.063 0.000 2.099 85 I HA -0.301 3.870 4.170 0.001 0.000 0.239 85 I C 2.425 178.575 176.117 0.055 0.000 1.066 85 I CA 1.506 62.813 61.300 0.011 0.000 1.324 85 I CB -0.120 37.755 38.000 -0.208 0.000 1.037 85 I HN 0.291 nan 8.210 nan 0.000 0.401 86 E N 0.551 120.736 120.200 -0.026 0.000 2.085 86 E HA -0.265 4.086 4.350 0.001 0.000 0.194 86 E C 2.150 178.867 176.600 0.193 0.000 0.994 86 E CA 1.554 57.978 56.400 0.042 0.000 0.801 86 E CB -0.114 29.571 29.700 -0.025 0.000 0.743 86 E HN 0.603 nan 8.360 nan 0.000 0.453 87 H N -0.977 118.178 119.070 0.143 0.000 2.353 87 H HA -0.078 4.478 4.556 0.001 0.000 0.300 87 H C 2.205 177.664 175.328 0.217 0.000 1.090 87 H CA 1.403 57.572 56.048 0.202 0.000 1.327 87 H CB 0.102 30.011 29.762 0.244 0.000 1.383 87 H HN 0.154 nan 8.280 nan 0.000 0.508 88 T N 0.911 115.664 114.554 0.331 0.000 2.746 88 T HA -0.116 4.235 4.350 0.001 0.000 0.267 88 T C 2.140 177.062 174.700 0.371 0.000 1.039 88 T CA 0.888 63.181 62.100 0.321 0.000 1.142 88 T CB -0.179 68.849 68.868 0.267 0.000 0.866 88 T HN 0.199 nan 8.240 nan 0.000 0.444 89 L N 0.934 122.361 121.223 0.340 0.000 2.056 89 L HA -0.078 4.262 4.340 0.001 0.000 0.207 89 L C 2.649 179.655 176.870 0.227 0.000 1.078 89 L CA 0.852 55.869 54.840 0.294 0.000 0.749 89 L CB -0.613 41.573 42.059 0.211 0.000 0.901 89 L HN 0.183 nan 8.230 nan 0.000 0.433 90 N N 0.239 119.097 118.700 0.264 0.000 2.036 90 N HA -0.265 4.476 4.740 0.001 0.000 0.195 90 N C 1.763 177.466 175.510 0.322 0.000 1.037 90 N CA 1.650 54.883 53.050 0.306 0.000 0.855 90 N CB -0.237 38.452 38.487 0.338 0.000 1.033 90 N HN 0.407 nan 8.380 nan 0.000 0.423 91 E N 0.883 121.273 120.200 0.316 0.000 2.049 91 E HA -0.221 4.130 4.350 0.001 0.000 0.198 91 E C 1.926 178.674 176.600 0.246 0.000 1.007 91 E CA 1.272 57.864 56.400 0.320 0.000 0.809 91 E CB 0.061 29.938 29.700 0.295 0.000 0.749 91 E HN 0.100 nan 8.360 nan 0.000 0.450 92 K N 0.798 121.312 120.400 0.191 0.000 2.025 92 K HA -0.165 4.156 4.320 0.001 0.000 0.207 92 K C 2.332 178.935 176.600 0.006 0.000 1.049 92 K CA 1.293 57.604 56.287 0.039 0.000 0.933 92 K CB -0.257 32.146 32.500 -0.161 0.000 0.714 92 K HN 0.062 nan 8.250 nan 0.000 0.438 93 R N 0.396 120.912 120.500 0.028 0.000 2.092 93 R HA -0.031 4.309 4.340 0.001 0.000 0.231 93 R C 2.426 178.851 176.300 0.208 0.000 1.119 93 R CA 1.158 57.239 56.100 -0.032 0.000 0.970 93 R CB -0.153 30.019 30.300 -0.213 0.000 0.864 93 R HN 0.171 nan 8.270 nan 0.000 0.440 94 I N 0.517 121.332 120.570 0.408 0.000 2.202 94 I HA -0.290 3.881 4.170 0.001 0.000 0.242 94 I C 2.193 178.515 176.117 0.342 0.000 1.091 94 I CA 1.070 62.711 61.300 0.567 0.000 1.368 94 I CB -0.190 38.149 38.000 0.565 0.000 1.058 94 I HN 0.201 nan 8.210 nan 0.000 0.410 95 L N 0.541 121.857 121.223 0.155 0.000 2.042 95 L HA -0.266 4.074 4.340 0.001 0.000 0.210 95 L C 2.660 179.547 176.870 0.028 0.000 1.076 95 L CA 1.678 56.503 54.840 -0.026 0.000 0.749 95 L CB -0.547 41.466 42.059 -0.075 0.000 0.893 95 L HN 0.410 nan 8.230 nan 0.000 0.432 96 Q N -0.610 119.217 119.800 0.044 0.000 2.369 96 Q HA -0.046 4.295 4.340 0.001 0.000 0.206 96 Q C 1.698 177.737 176.000 0.064 0.000 0.963 96 Q CA 1.389 57.203 55.803 0.018 0.000 0.894 96 Q CB -0.268 28.449 28.738 -0.036 0.000 0.965 96 Q HN 0.352 nan 8.270 nan 0.000 0.475 97 A N 0.687 123.602 122.820 0.158 0.000 2.115 97 A HA 0.326 4.646 4.320 0.001 0.000 0.211 97 A C 0.878 178.703 177.584 0.402 0.000 1.169 97 A CA 0.293 52.441 52.037 0.185 0.000 0.787 97 A CB 0.013 19.050 19.000 0.062 0.000 0.858 97 A HN 0.340 nan 8.150 nan 0.000 0.474 98 V N -1.220 118.946 119.914 0.421 0.000 2.785 98 V HA 0.654 4.775 4.120 0.001 0.000 0.300 98 V C -0.564 175.720 176.094 0.316 0.000 1.062 98 V CA -0.674 61.910 62.300 0.475 0.000 1.029 98 V CB 1.240 33.321 31.823 0.429 0.000 1.024 98 V HN 0.336 nan 8.190 nan 0.000 0.477 99 N N 1.978 120.884 118.700 0.344 0.000 2.599 99 N HA 0.580 5.321 4.740 0.001 0.000 0.283 99 N C -1.790 173.723 175.510 0.005 0.000 1.160 99 N CA -0.314 52.824 53.050 0.147 0.000 0.869 99 N CB 1.349 39.920 38.487 0.139 0.000 1.448 99 N HN 0.833 nan 8.380 nan 0.000 0.535 100 F N 3.969 123.761 119.950 -0.263 0.000 2.650 100 F HA 0.494 5.021 4.527 0.001 0.000 0.310 100 F C -1.862 173.746 175.800 -0.320 0.000 1.112 100 F CA -1.688 56.079 58.000 -0.389 0.000 0.986 100 F CB 2.010 40.638 39.000 -0.620 0.000 1.285 100 F HN 0.290 nan 8.300 nan 0.000 0.440 101 P HA -0.126 nan 4.420 nan 0.000 0.217 101 P C 0.556 177.450 177.300 -0.677 0.000 1.148 101 P CA 1.628 64.118 63.100 -1.017 0.000 0.828 101 P CB -0.003 30.664 31.700 -1.722 0.000 0.783 102 F N -1.623 118.267 119.950 -0.099 0.000 2.668 102 F HA 0.273 4.800 4.527 0.001 0.000 0.297 102 F C 0.744 176.639 175.800 0.157 0.000 1.124 102 F CA -0.479 57.565 58.000 0.072 0.000 1.353 102 F CB -0.701 38.376 39.000 0.129 0.000 0.992 102 F HN -0.211 nan 8.300 nan 0.000 0.524 103 L N 0.916 122.288 121.223 0.248 0.000 2.329 103 L HA 0.540 4.880 4.340 0.001 0.000 0.279 103 L C 0.002 176.957 176.870 0.141 0.000 1.014 103 L CA -1.537 53.447 54.840 0.240 0.000 0.814 103 L CB 1.936 44.139 42.059 0.240 0.000 1.257 103 L HN -0.135 nan 8.230 nan 0.000 0.424 104 V N 0.029 120.034 119.914 0.151 0.000 2.655 104 V HA 0.193 4.314 4.120 0.001 0.000 0.300 104 V C 0.073 176.192 176.094 0.042 0.000 1.044 104 V CA -0.463 61.906 62.300 0.115 0.000 1.095 104 V CB 0.177 32.093 31.823 0.155 0.000 0.952 104 V HN 0.706 nan 8.190 nan 0.000 0.485 105 K N 3.829 124.260 120.400 0.052 0.000 2.183 105 K HA 0.525 4.846 4.320 0.001 0.000 0.274 105 K C -0.683 175.924 176.600 0.012 0.000 1.009 105 K CA -0.842 55.455 56.287 0.016 0.000 0.888 105 K CB 1.715 34.227 32.500 0.019 0.000 1.078 105 K HN 0.710 nan 8.250 nan 0.000 0.459 106 L N 3.853 125.058 121.223 -0.030 0.000 2.319 106 L HA 0.042 4.382 4.340 0.001 0.000 0.280 106 L C 0.897 177.699 176.870 -0.113 0.000 1.099 106 L CA 0.747 55.563 54.840 -0.041 0.000 0.828 106 L CB 0.515 42.548 42.059 -0.042 0.000 1.150 106 L HN 0.652 nan 8.230 nan 0.000 0.442 107 E N 4.481 124.573 120.200 -0.179 0.000 2.132 107 E HA 0.161 4.512 4.350 0.001 0.000 0.193 107 E C -0.464 175.622 176.600 -0.857 0.000 0.951 107 E CA 0.903 56.984 56.400 -0.531 0.000 0.843 107 E CB 0.210 29.558 29.700 -0.586 0.000 0.807 107 E HN 0.490 nan 8.360 nan 0.000 0.467 108 F N -0.033 119.920 119.950 0.005 0.000 2.626 108 F HA 0.394 4.922 4.527 0.001 0.000 0.311 108 F C -0.272 175.608 175.800 0.133 0.000 1.088 108 F CA -1.082 56.993 58.000 0.125 0.000 0.949 108 F CB 1.977 41.143 39.000 0.277 0.000 1.322 108 F HN -0.271 nan 8.300 nan 0.000 0.461 109 S N 1.177 117.117 115.700 0.399 0.000 2.541 109 S HA 0.928 5.398 4.470 0.001 0.000 0.271 109 S C -1.295 173.588 174.600 0.472 0.000 1.133 109 S CA -0.786 57.566 58.200 0.253 0.000 0.876 109 S CB 2.186 65.370 63.200 -0.027 0.000 1.105 109 S HN 0.894 nan 8.310 nan 0.000 0.470 110 F N -1.191 118.995 119.950 0.393 0.000 2.858 110 F HA 0.832 5.359 4.527 0.001 0.000 0.319 110 F C -1.588 174.537 175.800 0.543 0.000 1.166 110 F CA -1.199 57.038 58.000 0.395 0.000 0.899 110 F CB 1.069 40.229 39.000 0.265 0.000 1.332 110 F HN 0.860 nan 8.300 nan 0.000 0.461 111 K N -0.165 120.588 120.400 0.589 0.000 2.512 111 K HA 0.749 5.070 4.320 0.001 0.000 0.263 111 K C -2.174 174.670 176.600 0.406 0.000 0.966 111 K CA -0.733 55.781 56.287 0.378 0.000 0.851 111 K CB 2.989 35.588 32.500 0.165 0.000 1.395 111 K HN 0.797 nan 8.250 nan 0.000 0.440 112 D N 0.144 120.741 120.400 0.329 0.000 2.846 112 D HA 0.219 4.859 4.640 0.001 0.000 0.273 112 D C 0.229 176.608 176.300 0.131 0.000 1.145 112 D CA -0.532 53.617 54.000 0.247 0.000 1.091 112 D CB -0.113 40.866 40.800 0.299 0.000 1.364 112 D HN 0.450 nan 8.370 nan 0.000 0.613 113 N N -0.611 118.154 118.700 0.108 0.000 2.104 113 N HA -0.083 4.658 4.740 0.001 0.000 0.190 113 N C 1.439 176.968 175.510 0.032 0.000 1.024 113 N CA 1.638 54.727 53.050 0.066 0.000 0.853 113 N CB -0.244 38.279 38.487 0.060 0.000 1.008 113 N HN 0.330 nan 8.380 nan 0.000 0.424 114 S N -0.428 115.286 115.700 0.023 0.000 2.502 114 S HA 0.215 4.685 4.470 0.001 0.000 0.228 114 S C 0.256 174.775 174.600 -0.135 0.000 1.061 114 S CA -0.135 58.047 58.200 -0.030 0.000 0.935 114 S CB 0.415 63.613 63.200 -0.004 0.000 0.809 114 S HN 0.289 nan 8.310 nan 0.000 0.510 115 N N 0.670 119.257 118.700 -0.188 0.000 2.312 115 N HA 0.501 5.242 4.740 0.001 0.000 0.296 115 N C -1.390 173.717 175.510 -0.672 0.000 1.193 115 N CA -0.453 52.306 53.050 -0.485 0.000 0.773 115 N CB 1.517 39.606 38.487 -0.665 0.000 1.435 115 N HN 0.065 nan 8.380 nan 0.000 0.484 116 L N 1.043 121.740 121.223 -0.876 0.000 2.334 116 L HA 0.525 4.865 4.340 0.001 0.000 0.275 116 L C -1.025 175.274 176.870 -0.951 0.000 1.036 116 L CA -0.736 53.547 54.840 -0.928 0.000 0.807 116 L CB 0.553 41.869 42.059 -1.239 0.000 1.231 116 L HN 0.422 nan 8.230 nan 0.000 0.438 117 Y N 2.001 122.047 120.300 -0.424 0.000 2.406 117 Y HA 0.587 5.137 4.550 0.001 0.000 0.340 117 Y C -0.242 175.461 175.900 -0.328 0.000 0.975 117 Y CA -0.624 57.151 58.100 -0.540 0.000 1.056 117 Y CB 2.096 39.803 38.460 -1.254 0.000 1.210 117 Y HN 0.413 nan 8.280 nan 0.000 0.448 118 M N 4.104 123.674 119.600 -0.049 0.000 2.134 118 M HA 0.526 5.006 4.480 0.001 0.000 0.310 118 M C -1.461 174.832 176.300 -0.012 0.000 0.966 118 M CA -0.819 54.494 55.300 0.021 0.000 0.922 118 M CB 1.755 34.407 32.600 0.088 0.000 1.537 118 M HN 0.334 nan 8.290 nan 0.000 0.424 119 V N 5.449 125.373 119.914 0.016 0.000 2.394 119 V HA 0.632 4.753 4.120 0.001 0.000 0.282 119 V C 0.022 176.141 176.094 0.042 0.000 1.031 119 V CA -0.520 61.776 62.300 -0.008 0.000 0.881 119 V CB 1.380 33.165 31.823 -0.062 0.000 0.982 119 V HN 0.961 nan 8.190 nan 0.000 0.451 120 M N 1.792 121.453 119.600 0.102 0.000 2.716 120 M HA 0.694 5.175 4.480 0.001 0.000 0.278 120 M C -0.733 175.764 176.300 0.328 0.000 1.281 120 M CA -0.887 54.505 55.300 0.153 0.000 0.814 120 M CB 2.164 34.840 32.600 0.127 0.000 1.719 120 M HN 0.424 nan 8.290 nan 0.000 0.457 121 E N 1.392 121.769 120.200 0.295 0.000 2.465 121 E HA 0.003 4.354 4.350 0.001 0.000 0.260 121 E C -1.669 175.143 176.600 0.353 0.000 0.980 121 E CA 0.342 56.944 56.400 0.337 0.000 0.927 121 E CB 0.440 30.270 29.700 0.217 0.000 0.934 121 E HN 0.443 nan 8.360 nan 0.000 0.459 122 Y N 3.168 123.598 120.300 0.218 0.000 2.313 122 Y HA 0.244 4.795 4.550 0.001 0.000 0.332 122 Y C -0.615 175.401 175.900 0.194 0.000 1.071 122 Y CA -0.841 57.368 58.100 0.181 0.000 1.169 122 Y CB 0.819 39.367 38.460 0.148 0.000 1.192 122 Y HN 0.167 nan 8.280 nan 0.000 0.487 123 V N 9.911 129.642 119.914 -0.305 0.000 2.266 123 V HA 0.224 4.345 4.120 0.001 0.000 0.271 123 V C -1.759 174.099 176.094 -0.393 0.000 1.032 123 V CA -1.291 60.882 62.300 -0.212 0.000 0.806 123 V CB 1.041 32.889 31.823 0.042 0.000 1.052 123 V HN 0.744 nan 8.190 nan 0.000 0.449 124 P HA -0.082 nan 4.420 nan 0.000 0.222 124 P C 1.665 178.981 177.300 0.026 0.000 1.147 124 P CA 1.206 64.155 63.100 -0.251 0.000 0.790 124 P CB 0.348 32.017 31.700 -0.051 0.000 0.780 125 G N -0.294 108.531 108.800 0.042 0.000 2.501 125 G HA2 0.097 4.058 3.960 0.001 0.000 0.220 125 G HA3 0.097 4.058 3.960 0.001 0.000 0.220 125 G C 0.938 175.914 174.900 0.127 0.000 1.114 125 G CA 0.686 45.859 45.100 0.122 0.000 0.757 125 G HN 0.661 nan 8.290 nan 0.000 0.559 126 G N -0.494 108.253 108.800 -0.088 0.000 2.693 126 G HA2 -0.188 3.773 3.960 0.001 0.000 0.226 126 G HA3 -0.188 3.773 3.960 0.001 0.000 0.226 126 G C -0.374 174.475 174.900 -0.086 0.000 1.354 126 G CA -0.193 44.642 45.100 -0.442 0.000 0.873 126 G HN 0.526 nan 8.290 nan 0.000 0.562 127 E N -0.225 119.897 120.200 -0.130 0.000 2.331 127 E HA 0.367 4.718 4.350 0.001 0.000 0.272 127 E C 1.677 178.371 176.600 0.158 0.000 1.036 127 E CA -0.133 56.307 56.400 0.067 0.000 0.864 127 E CB 1.159 30.921 29.700 0.103 0.000 1.035 127 E HN 0.556 nan 8.360 nan 0.000 0.408 128 M N 3.392 123.104 119.600 0.187 0.000 2.106 128 M HA -0.228 4.252 4.480 0.001 0.000 0.259 128 M C 1.737 178.158 176.300 0.203 0.000 1.068 128 M CA 1.672 57.096 55.300 0.206 0.000 1.100 128 M CB -0.138 32.510 32.600 0.081 0.000 1.351 128 M HN 0.729 nan 8.290 nan 0.000 0.404 129 F N 1.158 121.130 119.950 0.037 0.000 2.063 129 F HA -0.374 4.154 4.527 0.001 0.000 0.298 129 F C 2.697 178.471 175.800 -0.043 0.000 1.105 129 F CA 2.725 60.725 58.000 -0.000 0.000 1.215 129 F CB -0.781 38.220 39.000 0.002 0.000 0.972 129 F HN 0.434 nan 8.300 nan 0.000 0.483 130 S N -0.766 114.956 115.700 0.036 0.000 2.368 130 S HA -0.252 4.219 4.470 0.001 0.000 0.225 130 S C 2.044 176.495 174.600 -0.250 0.000 1.030 130 S CA 1.466 59.576 58.200 -0.150 0.000 0.999 130 S CB -1.120 61.970 63.200 -0.183 0.000 0.844 130 S HN 0.596 nan 8.310 nan 0.000 0.459 131 H N 0.868 119.910 119.070 -0.047 0.000 2.389 131 H HA 0.090 4.646 4.556 0.001 0.000 0.299 131 H C 2.229 177.496 175.328 -0.101 0.000 1.081 131 H CA 1.456 57.464 56.048 -0.067 0.000 1.345 131 H CB -0.556 29.151 29.762 -0.092 0.000 1.393 131 H HN 0.379 nan 8.280 nan 0.000 0.520 132 L N 1.269 122.453 121.223 -0.065 0.000 2.027 132 L HA -0.105 4.236 4.340 0.001 0.000 0.206 132 L C 2.401 179.020 176.870 -0.418 0.000 1.074 132 L CA 1.420 55.979 54.840 -0.468 0.000 0.745 132 L CB -0.297 41.403 42.059 -0.597 0.000 0.898 132 L HN -0.055 nan 8.230 nan 0.000 0.433 133 R N -0.391 119.840 120.500 -0.448 0.000 2.096 133 R HA -0.144 4.196 4.340 0.001 0.000 0.235 133 R C 2.399 178.560 176.300 -0.232 0.000 1.127 133 R CA 1.445 57.304 56.100 -0.403 0.000 0.968 133 R CB -0.658 29.314 30.300 -0.546 0.000 0.861 133 R HN 0.461 nan 8.270 nan 0.000 0.440 134 R N 0.525 120.920 120.500 -0.176 0.000 2.055 134 R HA 0.042 4.382 4.340 0.001 0.000 0.226 134 R C 2.330 178.588 176.300 -0.069 0.000 1.135 134 R CA 1.003 57.048 56.100 -0.092 0.000 0.959 134 R CB -0.154 30.119 30.300 -0.045 0.000 0.854 134 R HN 0.092 nan 8.270 nan 0.000 0.431 135 I N -0.294 120.237 120.570 -0.066 0.000 2.493 135 I HA -0.085 4.086 4.170 0.001 0.000 0.254 135 I C 1.722 177.789 176.117 -0.084 0.000 1.160 135 I CA 1.206 62.482 61.300 -0.041 0.000 1.445 135 I CB 0.006 38.016 38.000 0.017 0.000 1.086 135 I HN 0.668 nan 8.210 nan 0.000 0.433 136 G N 1.304 110.011 108.800 -0.154 0.000 3.211 136 G HA2 -0.238 3.722 3.960 0.001 0.000 0.206 136 G HA3 -0.238 3.722 3.960 0.001 0.000 0.206 136 G C 0.515 175.281 174.900 -0.224 0.000 1.418 136 G CA 0.109 45.118 45.100 -0.152 0.000 0.958 136 G HN 0.479 nan 8.290 nan 0.000 0.567 137 R N -0.632 119.727 120.500 -0.235 0.000 2.716 137 R HA 0.678 5.018 4.340 0.001 0.000 0.271 137 R C -1.557 174.614 176.300 -0.216 0.000 1.028 137 R CA -0.893 55.011 56.100 -0.327 0.000 0.883 137 R CB 0.535 30.727 30.300 -0.181 0.000 1.250 137 R HN 0.311 nan 8.270 nan 0.000 0.465 138 F N 1.033 120.888 119.950 -0.158 0.000 2.397 138 F HA 0.390 4.918 4.527 0.001 0.000 0.331 138 F C 1.081 176.819 175.800 -0.104 0.000 1.090 138 F CA -0.861 57.004 58.000 -0.225 0.000 1.065 138 F CB 1.731 40.503 39.000 -0.380 0.000 1.184 138 F HN 0.712 nan 8.300 nan 0.000 0.499 139 S N 0.714 116.508 115.700 0.157 0.000 2.589 139 S HA 0.084 4.555 4.470 0.001 0.000 0.265 139 S C 0.926 175.580 174.600 0.090 0.000 1.342 139 S CA -0.420 57.827 58.200 0.079 0.000 1.005 139 S CB 0.597 63.824 63.200 0.045 0.000 0.909 139 S HN 0.701 nan 8.310 nan 0.000 0.555 140 E N 1.260 121.486 120.200 0.044 0.000 2.077 140 E HA -0.074 4.276 4.350 0.001 0.000 0.193 140 E C -0.773 175.772 176.600 -0.092 0.000 0.989 140 E CA 1.260 57.703 56.400 0.073 0.000 0.800 140 E CB -1.252 28.510 29.700 0.103 0.000 0.746 140 E HN 0.605 nan 8.360 nan 0.000 0.452 141 P HA -0.182 nan 4.420 nan 0.000 0.216 141 P C 1.022 178.212 177.300 -0.184 0.000 1.150 141 P CA 1.328 64.283 63.100 -0.241 0.000 0.837 141 P CB -0.041 31.532 31.700 -0.211 0.000 0.786 142 H N -0.650 118.282 119.070 -0.230 0.000 2.299 142 H HA -0.056 4.501 4.556 0.001 0.000 0.302 142 H C 1.924 177.079 175.328 -0.289 0.000 1.078 142 H CA 1.272 57.117 56.048 -0.337 0.000 1.323 142 H CB -0.205 29.388 29.762 -0.281 0.000 1.381 142 H HN -0.017 nan 8.280 nan 0.000 0.498 143 A N 0.955 123.870 122.820 0.158 0.000 1.933 143 A HA -0.189 4.131 4.320 0.001 0.000 0.218 143 A C 2.344 180.099 177.584 0.286 0.000 1.175 143 A CA 1.551 53.772 52.037 0.305 0.000 0.628 143 A CB -0.610 18.600 19.000 0.350 0.000 0.814 143 A HN 0.485 nan 8.150 nan 0.000 0.444 144 R N -1.713 118.819 120.500 0.052 0.000 2.092 144 R HA -0.136 4.205 4.340 0.001 0.000 0.231 144 R C 1.923 178.196 176.300 -0.046 0.000 1.119 144 R CA 1.623 57.601 56.100 -0.203 0.000 0.970 144 R CB -0.427 29.320 30.300 -0.921 0.000 0.864 144 R HN 0.489 nan 8.270 nan 0.000 0.440 145 F N 0.535 120.311 119.950 -0.289 0.000 2.095 145 F HA -0.251 4.277 4.527 0.001 0.000 0.298 145 F C 1.374 177.032 175.800 -0.237 0.000 1.104 145 F CA 1.555 59.334 58.000 -0.368 0.000 1.232 145 F CB -0.375 38.267 39.000 -0.596 0.000 0.987 145 F HN 0.007 nan 8.300 nan 0.000 0.475 146 Y N 0.272 120.536 120.300 -0.059 0.000 2.220 146 Y HA 0.045 4.595 4.550 0.001 0.000 0.291 146 Y C 2.646 178.512 175.900 -0.057 0.000 1.129 146 Y CA 0.571 58.592 58.100 -0.132 0.000 1.161 146 Y CB -1.670 36.829 38.460 0.064 0.000 0.997 146 Y HN 0.143 nan 8.280 nan 0.000 0.522 147 A N 0.420 123.415 122.820 0.293 0.000 1.908 147 A HA -0.191 4.130 4.320 0.001 0.000 0.218 147 A C 2.514 180.295 177.584 0.329 0.000 1.181 147 A CA 2.234 54.505 52.037 0.389 0.000 0.627 147 A CB -1.272 18.127 19.000 0.665 0.000 0.818 147 A HN 0.396 nan 8.150 nan 0.000 0.445 148 A N -0.850 122.114 122.820 0.240 0.000 1.972 148 A HA -0.219 4.102 4.320 0.001 0.000 0.219 148 A C 2.095 179.737 177.584 0.098 0.000 1.169 148 A CA 1.737 53.837 52.037 0.104 0.000 0.635 148 A CB -0.517 18.310 19.000 -0.289 0.000 0.810 148 A HN 0.695 nan 8.150 nan 0.000 0.446 149 Q N -0.737 118.953 119.800 -0.184 0.000 2.123 149 Q HA -0.039 4.301 4.340 0.001 0.000 0.199 149 Q C 1.863 177.787 176.000 -0.126 0.000 0.966 149 Q CA 1.012 56.562 55.803 -0.422 0.000 0.845 149 Q CB -0.164 28.021 28.738 -0.923 0.000 0.907 149 Q HN 0.582 nan 8.270 nan 0.000 0.439 150 I N 0.086 120.592 120.570 -0.107 0.000 2.315 150 I HA -0.177 3.993 4.170 0.001 0.000 0.248 150 I C 2.224 178.198 176.117 -0.237 0.000 1.117 150 I CA 0.987 62.128 61.300 -0.266 0.000 1.404 150 I CB -0.938 36.895 38.000 -0.278 0.000 1.071 150 I HN 0.056 nan 8.210 nan 0.000 0.419 151 V N 1.057 121.033 119.914 0.104 0.000 2.343 151 V HA -0.238 3.882 4.120 0.001 0.000 0.247 151 V C 2.590 178.846 176.094 0.270 0.000 1.051 151 V CA 1.452 63.937 62.300 0.309 0.000 1.036 151 V CB -0.459 31.536 31.823 0.286 0.000 0.654 151 V HN 0.315 nan 8.190 nan 0.000 0.451 152 L N -0.636 120.768 121.223 0.303 0.000 2.093 152 L HA -0.142 4.199 4.340 0.001 0.000 0.208 152 L C 2.591 179.665 176.870 0.340 0.000 1.085 152 L CA 1.721 56.801 54.840 0.399 0.000 0.755 152 L CB -0.809 41.649 42.059 0.665 0.000 0.904 152 L HN 0.335 nan 8.230 nan 0.000 0.435 153 T N -0.504 114.238 114.554 0.314 0.000 2.777 153 T HA -0.111 4.239 4.350 0.001 0.000 0.266 153 T C 1.653 176.363 174.700 0.017 0.000 1.040 153 T CA 1.140 63.313 62.100 0.123 0.000 1.141 153 T CB -0.182 68.792 68.868 0.178 0.000 0.868 153 T HN 0.062 nan 8.240 nan 0.000 0.444 154 F N 1.618 121.453 119.950 -0.192 0.000 2.186 154 F HA 0.068 4.595 4.527 0.001 0.000 0.299 154 F C 2.445 177.953 175.800 -0.486 0.000 1.090 154 F CA 0.232 57.880 58.000 -0.586 0.000 1.307 154 F CB -0.943 37.421 39.000 -1.059 0.000 1.019 154 F HN 0.286 nan 8.300 nan 0.000 0.489 155 E N -0.652 119.607 120.200 0.098 0.000 2.085 155 E HA -0.300 4.050 4.350 0.001 0.000 0.194 155 E C 2.272 178.894 176.600 0.036 0.000 0.994 155 E CA 1.420 57.900 56.400 0.134 0.000 0.801 155 E CB -0.443 29.344 29.700 0.144 0.000 0.743 155 E HN 0.454 nan 8.360 nan 0.000 0.453 156 Y N 1.004 121.180 120.300 -0.207 0.000 2.133 156 Y HA -0.156 4.394 4.550 0.001 0.000 0.287 156 Y C 1.956 177.726 175.900 -0.217 0.000 1.134 156 Y CA 1.617 59.528 58.100 -0.314 0.000 1.133 156 Y CB -0.355 37.541 38.460 -0.939 0.000 0.987 156 Y HN 0.002 nan 8.280 nan 0.000 0.502 157 L N -0.539 120.515 121.223 -0.282 0.000 2.046 157 L HA -0.266 4.075 4.340 0.001 0.000 0.208 157 L C 2.495 179.262 176.870 -0.173 0.000 1.077 157 L CA 1.843 56.521 54.840 -0.270 0.000 0.747 157 L CB -0.816 41.260 42.059 0.028 0.000 0.896 157 L HN 0.401 nan 8.230 nan 0.000 0.432 158 H N -1.004 117.944 119.070 -0.202 0.000 2.423 158 H HA -0.127 4.430 4.556 0.001 0.000 0.297 158 H C 2.539 177.761 175.328 -0.176 0.000 1.075 158 H CA 1.115 57.065 56.048 -0.163 0.000 1.342 158 H CB 0.174 29.904 29.762 -0.053 0.000 1.395 158 H HN 0.420 nan 8.280 nan 0.000 0.530 159 S N 0.999 116.655 115.700 -0.073 0.000 2.419 159 S HA -0.085 4.386 4.470 0.001 0.000 0.233 159 S C 1.711 176.158 174.600 -0.256 0.000 1.016 159 S CA 0.725 58.845 58.200 -0.133 0.000 0.974 159 S CB -0.377 62.753 63.200 -0.117 0.000 0.786 159 S HN 0.330 nan 8.310 nan 0.000 0.492 160 L N 1.379 122.343 121.223 -0.432 0.000 2.629 160 L HA 0.226 4.566 4.340 0.001 0.000 0.230 160 L C -0.179 176.397 176.870 -0.491 0.000 1.151 160 L CA 0.006 54.476 54.840 -0.616 0.000 0.924 160 L CB -0.584 40.790 42.059 -1.142 0.000 1.137 160 L HN 0.183 nan 8.230 nan 0.000 0.457 161 D N 0.523 120.742 120.400 -0.300 0.000 2.870 161 D HA -0.175 4.466 4.640 0.001 0.000 0.228 161 D C -0.072 176.096 176.300 -0.220 0.000 1.147 161 D CA 0.805 54.668 54.000 -0.228 0.000 0.757 161 D CB -1.233 39.451 40.800 -0.195 0.000 1.091 161 D HN 0.312 nan 8.370 nan 0.000 0.429 162 L N 0.679 121.774 121.223 -0.214 0.000 2.309 162 L HA 0.527 4.867 4.340 0.001 0.000 0.282 162 L C 0.839 177.680 176.870 -0.048 0.000 1.036 162 L CA -0.726 54.047 54.840 -0.112 0.000 0.806 162 L CB 1.481 43.485 42.059 -0.092 0.000 1.220 162 L HN -0.110 nan 8.230 nan 0.000 0.429 163 I N 1.689 122.236 120.570 -0.038 0.000 2.377 163 I HA 0.139 4.309 4.170 0.001 0.000 0.293 163 I C 0.073 176.209 176.117 0.032 0.000 0.987 163 I CA -0.580 60.687 61.300 -0.055 0.000 1.185 163 I CB 1.738 39.691 38.000 -0.077 0.000 1.341 163 I HN 0.596 nan 8.210 nan 0.000 0.455 164 Y N 5.966 126.176 120.300 -0.150 0.000 2.201 164 Y HA 0.058 4.608 4.550 0.001 0.000 0.292 164 Y C 1.383 177.243 175.900 -0.068 0.000 1.119 164 Y CA 0.926 58.931 58.100 -0.160 0.000 1.127 164 Y CB 0.213 38.600 38.460 -0.123 0.000 1.019 164 Y HN 0.549 nan 8.280 nan 0.000 0.514 165 R N 0.114 120.516 120.500 -0.162 0.000 3.951 165 R HA -0.230 4.111 4.340 0.001 0.000 0.352 165 R C -0.741 175.456 176.300 -0.170 0.000 1.178 165 R CA 1.037 57.055 56.100 -0.137 0.000 0.949 165 R CB -2.206 28.058 30.300 -0.061 0.000 1.452 165 R HN 0.392 nan 8.270 nan 0.000 0.540 166 D N 0.075 120.197 120.400 -0.462 0.000 3.118 166 D HA 0.149 4.789 4.640 0.001 0.000 0.352 166 D C -1.013 175.238 176.300 -0.082 0.000 1.498 166 D CA -0.437 53.394 54.000 -0.280 0.000 0.759 166 D CB 0.410 41.015 40.800 -0.326 0.000 1.251 166 D HN 0.053 nan 8.370 nan 0.000 0.504 167 L N 2.233 123.583 121.223 0.211 0.000 2.410 167 L HA 0.366 4.706 4.340 0.001 0.000 0.273 167 L C -0.115 176.677 176.870 -0.130 0.000 1.144 167 L CA 0.835 55.880 54.840 0.342 0.000 0.863 167 L CB -0.115 42.263 42.059 0.531 0.000 1.140 167 L HN 0.219 nan 8.230 nan 0.000 0.463 168 K N 2.782 123.079 120.400 -0.171 0.000 2.660 168 K HA 0.370 4.691 4.320 0.001 0.000 0.285 168 K C -2.829 173.737 176.600 -0.055 0.000 0.997 168 K CA -1.341 54.662 56.287 -0.475 0.000 0.861 168 K CB 0.474 32.556 32.500 -0.698 0.000 1.469 168 K HN 0.030 nan 8.250 nan 0.000 0.395 169 P HA -0.189 nan 4.420 nan 0.000 0.217 169 P C 0.418 177.831 177.300 0.188 0.000 1.148 169 P CA 1.447 64.655 63.100 0.180 0.000 0.828 169 P CB 0.145 32.013 31.700 0.280 0.000 0.783 170 E N -0.878 119.398 120.200 0.127 0.000 2.160 170 E HA -0.147 4.204 4.350 0.001 0.000 0.195 170 E C 1.200 177.842 176.600 0.070 0.000 0.991 170 E CA 1.006 57.423 56.400 0.029 0.000 0.810 170 E CB -0.616 28.996 29.700 -0.147 0.000 0.742 170 E HN 0.269 nan 8.360 nan 0.000 0.466 171 N N -0.222 118.530 118.700 0.086 0.000 2.230 171 N HA 0.109 4.849 4.740 0.001 0.000 0.202 171 N C -0.688 174.919 175.510 0.162 0.000 1.119 171 N CA 0.189 53.325 53.050 0.144 0.000 0.851 171 N CB 0.579 39.183 38.487 0.195 0.000 0.990 171 N HN 0.108 nan 8.380 nan 0.000 0.497 172 L N 1.537 122.834 121.223 0.123 0.000 2.295 172 L HA 0.459 4.799 4.340 0.001 0.000 0.281 172 L C -0.241 176.686 176.870 0.096 0.000 1.018 172 L CA -0.462 54.432 54.840 0.090 0.000 0.841 172 L CB 1.347 43.424 42.059 0.030 0.000 1.218 172 L HN -0.237 nan 8.230 nan 0.000 0.424 173 L N 4.002 125.298 121.223 0.123 0.000 2.379 173 L HA 0.501 4.842 4.340 0.001 0.000 0.269 173 L C -0.185 176.754 176.870 0.116 0.000 1.084 173 L CA -0.744 54.175 54.840 0.133 0.000 0.802 173 L CB 1.641 43.799 42.059 0.165 0.000 1.175 173 L HN 0.404 nan 8.230 nan 0.000 0.448 174 I N 1.718 122.367 120.570 0.133 0.000 2.362 174 I HA 0.210 4.380 4.170 0.001 0.000 0.289 174 I C -0.223 175.975 176.117 0.135 0.000 0.994 174 I CA -0.616 60.769 61.300 0.141 0.000 1.158 174 I CB 1.131 39.233 38.000 0.169 0.000 1.315 174 I HN 0.583 nan 8.210 nan 0.000 0.451 175 D N 4.996 125.484 120.400 0.148 0.000 2.478 175 D HA 0.119 4.760 4.640 0.001 0.000 0.269 175 D C 0.664 177.013 176.300 0.082 0.000 1.232 175 D CA -0.395 53.674 54.000 0.116 0.000 1.059 175 D CB 0.708 41.585 40.800 0.128 0.000 1.104 175 D HN 0.446 nan 8.370 nan 0.000 0.566 176 Q N -1.368 118.459 119.800 0.045 0.000 2.234 176 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 176 Q C 1.590 177.565 176.000 -0.040 0.000 0.980 176 Q CA 1.186 56.973 55.803 -0.027 0.000 0.869 176 Q CB -0.043 28.621 28.738 -0.125 0.000 0.912 176 Q HN 0.571 nan 8.270 nan 0.000 0.436 177 Q N -1.101 118.725 119.800 0.043 0.000 2.360 177 Q HA 0.047 4.387 4.340 0.001 0.000 0.202 177 Q C 0.520 176.647 176.000 0.211 0.000 0.915 177 Q CA 0.443 56.311 55.803 0.108 0.000 0.943 177 Q CB 0.528 29.352 28.738 0.143 0.000 1.064 177 Q HN 0.498 nan 8.270 nan 0.000 0.511 178 G N 0.187 109.079 108.800 0.153 0.000 2.157 178 G HA2 -0.293 3.668 3.960 0.001 0.000 0.248 178 G HA3 -0.293 3.668 3.960 0.001 0.000 0.248 178 G C -0.404 174.686 174.900 0.318 0.000 0.979 178 G CA 0.192 45.378 45.100 0.143 0.000 0.650 178 G HN 0.331 nan 8.290 nan 0.000 0.529 179 Y N 0.092 120.548 120.300 0.261 0.000 2.354 179 Y HA 0.636 5.187 4.550 0.001 0.000 0.322 179 Y C 1.235 177.245 175.900 0.183 0.000 1.253 179 Y CA -1.205 57.052 58.100 0.262 0.000 1.272 179 Y CB 0.638 39.239 38.460 0.235 0.000 1.255 179 Y HN 0.024 nan 8.280 nan 0.000 0.500 180 I N 2.598 123.307 120.570 0.231 0.000 2.575 180 I HA 0.073 4.244 4.170 0.001 0.000 0.285 180 I C -0.318 175.946 176.117 0.245 0.000 1.085 180 I CA -0.389 60.990 61.300 0.131 0.000 1.403 180 I CB 0.725 38.713 38.000 -0.021 0.000 1.409 180 I HN 0.471 nan 8.210 nan 0.000 0.557 181 Q N 5.532 125.448 119.800 0.194 0.000 2.347 181 Q HA 0.331 4.672 4.340 0.001 0.000 0.265 181 Q C -0.831 175.287 176.000 0.197 0.000 1.024 181 Q CA -0.649 55.281 55.803 0.212 0.000 0.731 181 Q CB 2.343 31.190 28.738 0.183 0.000 1.245 181 Q HN 0.332 nan 8.270 nan 0.000 0.472 182 V N 2.396 122.440 119.914 0.217 0.000 2.572 182 V HA 0.255 4.376 4.120 0.001 0.000 0.291 182 V C 0.741 177.040 176.094 0.342 0.000 1.039 182 V CA 0.377 62.798 62.300 0.201 0.000 1.055 182 V CB 1.121 32.995 31.823 0.085 0.000 0.969 182 V HN 0.674 nan 8.190 nan 0.000 0.482 183 T N 2.233 116.994 114.554 0.346 0.000 2.773 183 T HA 0.422 4.773 4.350 0.001 0.000 0.278 183 T C -0.529 174.460 174.700 0.482 0.000 1.011 183 T CA -0.236 62.106 62.100 0.403 0.000 1.014 183 T CB 1.218 70.251 68.868 0.276 0.000 1.293 183 T HN 0.902 nan 8.240 nan 0.000 0.554 184 D N 0.527 121.168 120.400 0.401 0.000 3.357 184 D HA -0.153 4.488 4.640 0.001 0.000 0.238 184 D C -0.588 175.912 176.300 0.334 0.000 1.126 184 D CA 0.371 54.535 54.000 0.272 0.000 0.984 184 D CB -1.104 39.759 40.800 0.104 0.000 0.925 184 D HN 0.403 nan 8.370 nan 0.000 0.414 185 F N 0.471 120.526 119.950 0.175 0.000 2.701 185 F HA 0.333 4.861 4.527 0.001 0.000 0.295 185 F C 2.175 178.008 175.800 0.055 0.000 1.165 185 F CA 0.293 58.413 58.000 0.201 0.000 1.399 185 F CB 0.277 39.433 39.000 0.261 0.000 0.996 185 F HN 0.341 nan 8.300 nan 0.000 0.513 186 G N -0.350 108.441 108.800 -0.016 0.000 2.432 186 G HA2 -0.251 3.709 3.960 0.001 0.000 0.219 186 G HA3 -0.251 3.709 3.960 0.001 0.000 0.219 186 G C 1.123 175.905 174.900 -0.196 0.000 1.135 186 G CA 0.696 45.706 45.100 -0.150 0.000 0.767 186 G HN 0.283 nan 8.290 nan 0.000 0.550 187 F N 1.215 121.073 119.950 -0.154 0.000 2.639 187 F HA 0.604 5.132 4.527 0.001 0.000 0.302 187 F C 1.364 177.042 175.800 -0.204 0.000 1.097 187 F CA -1.419 56.383 58.000 -0.330 0.000 1.294 187 F CB -0.337 38.460 39.000 -0.338 0.000 1.027 187 F HN 0.133 nan 8.300 nan 0.000 0.550 188 A N 1.443 124.305 122.820 0.069 0.000 2.477 188 A HA 0.404 4.725 4.320 0.001 0.000 0.246 188 A C 0.363 178.069 177.584 0.203 0.000 1.078 188 A CA 0.070 52.191 52.037 0.140 0.000 0.770 188 A CB 0.192 19.378 19.000 0.310 0.000 1.011 188 A HN 0.315 nan 8.150 nan 0.000 0.494 189 K N 1.464 121.963 120.400 0.166 0.000 2.525 189 K HA 0.392 4.712 4.320 0.001 0.000 0.254 189 K C -0.699 175.972 176.600 0.118 0.000 0.934 189 K CA -0.707 55.687 56.287 0.178 0.000 0.802 189 K CB 1.637 34.223 32.500 0.145 0.000 1.295 189 K HN 0.777 nan 8.250 nan 0.000 0.433 190 R N 2.969 123.556 120.500 0.145 0.000 2.248 190 R HA 0.323 4.663 4.340 0.001 0.000 0.328 190 R C -1.404 174.907 176.300 0.019 0.000 1.067 190 R CA -0.218 55.892 56.100 0.017 0.000 0.924 190 R CB 0.659 30.919 30.300 -0.067 0.000 1.013 190 R HN 0.250 nan 8.270 nan 0.000 0.454 191 V N 5.972 125.859 119.914 -0.045 0.000 2.488 191 V HA 0.242 4.363 4.120 0.001 0.000 0.293 191 V C -0.765 175.284 176.094 -0.075 0.000 1.027 191 V CA -0.893 61.380 62.300 -0.045 0.000 0.862 191 V CB 1.809 33.589 31.823 -0.072 0.000 1.008 191 V HN 0.759 nan 8.190 nan 0.000 0.428 192 K N 3.754 124.125 120.400 -0.048 0.000 2.234 192 K HA 0.701 5.022 4.320 0.001 0.000 0.277 192 K C 0.836 177.415 176.600 -0.034 0.000 1.038 192 K CA 0.360 56.618 56.287 -0.050 0.000 0.888 192 K CB 1.650 34.130 32.500 -0.033 0.000 1.091 192 K HN 1.025 nan 8.250 nan 0.000 0.467 193 G N 3.191 111.961 108.800 -0.050 0.000 2.520 193 G HA2 -0.273 3.687 3.960 0.001 0.000 0.248 193 G HA3 -0.273 3.687 3.960 0.001 0.000 0.248 193 G C -0.650 174.199 174.900 -0.085 0.000 1.161 193 G CA -0.641 44.433 45.100 -0.043 0.000 0.946 193 G HN 0.586 nan 8.290 nan 0.000 0.565 194 R N -0.208 120.251 120.500 -0.068 0.000 2.720 194 R HA 0.750 5.090 4.340 0.001 0.000 0.272 194 R C -0.395 175.800 176.300 -0.176 0.000 0.991 194 R CA -0.009 55.956 56.100 -0.225 0.000 1.010 194 R CB 1.880 31.970 30.300 -0.350 0.000 1.141 194 R HN 0.658 nan 8.270 nan 0.000 0.494 195 T N -0.099 114.151 114.554 -0.508 0.000 2.864 195 T HA 0.498 4.849 4.350 0.001 0.000 0.299 195 T C -1.434 172.837 174.700 -0.714 0.000 1.166 195 T CA -0.557 61.336 62.100 -0.344 0.000 1.007 195 T CB 1.043 69.699 68.868 -0.353 0.000 1.219 195 T HN 0.414 nan 8.240 nan 0.000 0.506 199 C N 1.502 120.665 119.300 -0.229 0.000 3.311 199 C HA 1.079 5.540 4.460 0.001 0.000 0.325 199 C C 0.426 175.141 174.990 -0.458 0.000 1.352 199 C CA -0.019 58.703 59.018 -0.494 0.000 1.308 199 C CB 1.165 28.326 27.740 -0.964 0.000 1.619 199 C HN 2.453 nan 8.230 nan 0.000 0.469 200 G N 0.992 109.538 108.800 -0.423 0.000 2.373 200 G HA2 0.412 4.372 3.960 0.001 0.000 0.634 200 G HA3 0.412 4.372 3.960 0.001 0.000 0.634 200 G C -0.858 174.110 174.900 0.114 0.000 1.267 200 G CA -0.194 44.890 45.100 -0.027 0.000 1.008 200 G HN 1.482 nan 8.290 nan 0.000 0.497 201 T N 2.482 117.142 114.554 0.177 0.000 2.795 201 T HA 0.566 4.916 4.350 0.001 0.000 0.282 201 T C -1.355 173.519 174.700 0.290 0.000 0.980 201 T CA -0.703 61.531 62.100 0.223 0.000 1.012 201 T CB 2.057 71.049 68.868 0.207 0.000 0.936 201 T HN 0.308 nan 8.240 nan 0.000 0.457 202 P HA -0.156 nan 4.420 nan 0.000 0.216 202 P C 1.249 178.756 177.300 0.345 0.000 1.157 202 P CA 1.140 64.464 63.100 0.373 0.000 0.880 202 P CB 0.226 32.060 31.700 0.223 0.000 0.791 203 E N -2.302 118.099 120.200 0.334 0.000 2.209 203 E HA -0.173 4.178 4.350 0.001 0.000 0.196 203 E C 1.234 177.981 176.600 0.245 0.000 0.993 203 E CA 1.144 57.728 56.400 0.307 0.000 0.819 203 E CB -0.666 29.228 29.700 0.322 0.000 0.745 203 E HN 0.462 nan 8.360 nan 0.000 0.477 204 Y N -0.656 119.821 120.300 0.294 0.000 2.467 204 Y HA 0.258 4.808 4.550 0.001 0.000 0.250 204 Y C 0.165 176.249 175.900 0.307 0.000 1.155 204 Y CA -0.338 57.957 58.100 0.325 0.000 1.249 204 Y CB 0.431 39.045 38.460 0.256 0.000 1.146 204 Y HN -0.119 nan 8.280 nan 0.000 0.524 205 L N 1.207 122.601 121.223 0.286 0.000 2.410 205 L HA 0.259 4.600 4.340 0.001 0.000 0.273 205 L C 0.772 177.507 176.870 -0.223 0.000 1.144 205 L CA -0.583 54.266 54.840 0.015 0.000 0.863 205 L CB 0.362 42.383 42.059 -0.062 0.000 1.140 205 L HN 0.115 nan 8.230 nan 0.000 0.463 206 A N 6.147 128.658 122.820 -0.516 0.000 2.425 206 A HA 0.279 4.599 4.320 0.001 0.000 0.242 206 A C -1.488 175.550 177.584 -0.909 0.000 1.077 206 A CA -1.053 50.272 52.037 -1.186 0.000 0.781 206 A CB -0.013 18.516 19.000 -0.785 0.000 1.020 206 A HN 0.610 nan 8.150 nan 0.000 0.494 207 P HA -0.178 nan 4.420 nan 0.000 0.216 207 P C 0.823 177.856 177.300 -0.445 0.000 1.153 207 P CA 1.758 64.479 63.100 -0.633 0.000 0.858 207 P CB 0.080 31.432 31.700 -0.581 0.000 0.789 208 E N -0.455 119.493 120.200 -0.421 0.000 2.097 208 E HA -0.175 4.175 4.350 0.001 0.000 0.196 208 E C 2.018 178.438 176.600 -0.299 0.000 1.000 208 E CA 1.085 57.310 56.400 -0.293 0.000 0.804 208 E CB -1.082 28.485 29.700 -0.222 0.000 0.740 208 E HN 0.284 nan 8.360 nan 0.000 0.454 209 I N 0.499 120.787 120.570 -0.470 0.000 2.179 209 I HA -0.251 3.919 4.170 0.001 0.000 0.242 209 I C 2.247 178.165 176.117 -0.332 0.000 1.088 209 I CA 1.122 62.130 61.300 -0.487 0.000 1.357 209 I CB -0.298 37.294 38.000 -0.680 0.000 1.051 209 I HN 0.085 nan 8.210 nan 0.000 0.409 210 I N 0.516 120.856 120.570 -0.383 0.000 2.286 210 I HA -0.263 3.908 4.170 0.001 0.000 0.248 210 I C 2.125 178.087 176.117 -0.259 0.000 1.115 210 I CA 1.373 62.439 61.300 -0.390 0.000 1.392 210 I CB -0.197 37.547 38.000 -0.427 0.000 1.065 210 I HN 0.205 nan 8.210 nan 0.000 0.418 211 L N 0.075 121.169 121.223 -0.214 0.000 2.599 211 L HA 0.049 4.389 4.340 0.001 0.000 0.230 211 L C 0.746 177.563 176.870 -0.089 0.000 1.141 211 L CA 0.041 54.797 54.840 -0.140 0.000 0.877 211 L CB -0.332 41.646 42.059 -0.135 0.000 1.009 211 L HN 0.193 nan 8.230 nan 0.000 0.447 212 S N 0.338 115.986 115.700 -0.085 0.000 3.682 212 S HA -0.214 4.257 4.470 0.001 0.000 0.354 212 S C 1.173 175.795 174.600 0.037 0.000 1.034 212 S CA 1.304 59.502 58.200 -0.004 0.000 1.084 212 S CB -1.146 62.066 63.200 0.020 0.000 0.903 212 S HN 0.764 nan 8.310 nan 0.000 0.470 213 K N 0.505 120.870 120.400 -0.059 0.000 2.391 213 K HA 0.493 4.813 4.320 0.001 0.000 0.197 213 K C 0.768 177.197 176.600 -0.285 0.000 1.087 213 K CA 0.232 56.485 56.287 -0.057 0.000 1.012 213 K CB 0.702 33.162 32.500 -0.067 0.000 0.925 213 K HN 1.016 nan 8.250 nan 0.000 0.547 214 G N 1.367 109.749 108.800 -0.696 0.000 3.233 214 G HA2 -0.042 3.919 3.960 0.001 0.000 0.686 214 G HA3 -0.042 3.919 3.960 0.001 0.000 0.686 214 G C -1.031 173.462 174.900 -0.678 0.000 1.153 214 G CA -0.504 43.737 45.100 -1.432 0.000 0.853 214 G HN 0.400 nan 8.290 nan 0.000 0.582 215 Y N 0.653 120.557 120.300 -0.660 0.000 2.669 215 Y HA 0.878 5.428 4.550 0.001 0.000 0.335 215 Y C -0.078 175.643 175.900 -0.298 0.000 1.116 215 Y CA -0.947 56.922 58.100 -0.385 0.000 1.081 215 Y CB 1.292 39.562 38.460 -0.315 0.000 1.297 215 Y HN 0.912 nan 8.280 nan 0.000 0.484 216 N N -0.423 118.280 118.700 0.005 0.000 3.379 216 N HA 0.290 5.031 4.740 0.001 0.000 0.350 216 N C -0.095 175.381 175.510 -0.057 0.000 1.553 216 N CA -0.812 52.191 53.050 -0.077 0.000 0.712 216 N CB 0.775 39.206 38.487 -0.092 0.000 1.880 216 N HN 0.752 nan 8.380 nan 0.000 0.648 217 K N -0.266 120.016 120.400 -0.197 0.000 2.173 217 K HA -0.123 4.197 4.320 0.001 0.000 0.207 217 K C 1.781 178.266 176.600 -0.192 0.000 1.046 217 K CA 1.915 57.943 56.287 -0.432 0.000 0.929 217 K CB -0.527 31.573 32.500 -0.667 0.000 0.720 217 K HN 0.583 nan 8.250 nan 0.000 0.453 218 A N 1.391 124.236 122.820 0.041 0.000 2.024 218 A HA -0.144 4.176 4.320 0.001 0.000 0.220 218 A C 2.349 180.055 177.584 0.205 0.000 1.164 218 A CA 1.751 53.934 52.037 0.244 0.000 0.643 218 A CB -0.846 18.272 19.000 0.197 0.000 0.806 218 A HN 0.258 nan 8.150 nan 0.000 0.451 219 V N -2.287 117.659 119.914 0.053 0.000 2.626 219 V HA -0.185 3.935 4.120 0.001 0.000 0.252 219 V C 1.626 177.767 176.094 0.079 0.000 1.067 219 V CA 2.332 64.641 62.300 0.014 0.000 1.081 219 V CB -0.752 30.953 31.823 -0.197 0.000 0.686 219 V HN 0.368 nan 8.190 nan 0.000 0.468 220 D N 0.027 120.374 120.400 -0.088 0.000 2.144 220 D HA -0.102 4.539 4.640 0.001 0.000 0.200 220 D C 1.799 178.076 176.300 -0.037 0.000 0.978 220 D CA 1.734 55.554 54.000 -0.300 0.000 0.833 220 D CB -0.321 39.889 40.800 -0.983 0.000 0.961 220 D HN 0.733 nan 8.370 nan 0.000 0.470 221 W N 0.451 121.903 121.300 0.254 0.000 2.436 221 W HA -0.056 4.604 4.660 0.001 0.000 0.284 221 W C 2.364 179.087 176.519 0.339 0.000 1.225 221 W CA -0.290 57.253 57.345 0.329 0.000 1.271 221 W CB -0.387 29.245 29.460 0.286 0.000 1.114 221 W HN 0.055 nan 8.180 nan 0.000 0.559 222 W N 1.591 123.104 121.300 0.355 0.000 2.333 222 W HA -0.271 4.389 4.660 0.001 0.000 0.316 222 W C 2.071 178.749 176.519 0.267 0.000 1.215 222 W CA 2.601 60.097 57.345 0.251 0.000 1.278 222 W CB -0.933 28.612 29.460 0.142 0.000 1.154 222 W HN -0.086 nan 8.180 nan 0.000 0.486 223 A N 1.019 124.160 122.820 0.534 0.000 1.940 223 A HA -0.235 4.085 4.320 0.001 0.000 0.219 223 A C 2.004 179.862 177.584 0.458 0.000 1.176 223 A CA 1.852 54.201 52.037 0.520 0.000 0.631 223 A CB -1.210 18.118 19.000 0.546 0.000 0.814 223 A HN 0.379 nan 8.150 nan 0.000 0.446 224 L N 0.187 121.696 121.223 0.477 0.000 2.042 224 L HA -0.088 4.253 4.340 0.001 0.000 0.210 224 L C 2.392 179.436 176.870 0.290 0.000 1.076 224 L CA 2.417 57.523 54.840 0.444 0.000 0.749 224 L CB -1.047 41.363 42.059 0.584 0.000 0.893 224 L HN 0.304 nan 8.230 nan 0.000 0.432 225 G N -1.133 107.772 108.800 0.174 0.000 2.440 225 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 225 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 225 G C 1.504 176.383 174.900 -0.034 0.000 1.154 225 G CA 1.168 46.273 45.100 0.008 0.000 0.767 225 G HN 0.358 nan 8.290 nan 0.000 0.552 226 V N 0.647 120.490 119.914 -0.118 0.000 2.407 226 V HA -0.119 4.001 4.120 0.001 0.000 0.248 226 V C 2.660 178.766 176.094 0.020 0.000 1.055 226 V CA 1.561 63.735 62.300 -0.211 0.000 1.049 226 V CB -0.488 31.054 31.823 -0.469 0.000 0.662 226 V HN 0.337 nan 8.190 nan 0.000 0.455 227 L N 0.016 121.415 121.223 0.294 0.000 2.017 227 L HA -0.101 4.239 4.340 0.001 0.000 0.208 227 L C 2.185 179.222 176.870 0.278 0.000 1.073 227 L CA 1.901 56.997 54.840 0.426 0.000 0.745 227 L CB -0.429 41.894 42.059 0.439 0.000 0.894 227 L HN 0.211 nan 8.230 nan 0.000 0.432 228 I N -1.804 118.894 120.570 0.213 0.000 2.315 228 I HA -0.312 3.859 4.170 0.001 0.000 0.248 228 I C 2.338 178.492 176.117 0.062 0.000 1.117 228 I CA 1.354 62.726 61.300 0.121 0.000 1.404 228 I CB -0.481 37.510 38.000 -0.015 0.000 1.071 228 I HN 0.330 nan 8.210 nan 0.000 0.419 229 Y N 1.779 122.073 120.300 -0.012 0.000 2.114 229 Y HA -0.314 4.236 4.550 0.001 0.000 0.284 229 Y C 2.617 178.553 175.900 0.060 0.000 1.143 229 Y CA 2.190 60.336 58.100 0.078 0.000 1.135 229 Y CB -0.278 38.191 38.460 0.015 0.000 0.980 229 Y HN 0.186 nan 8.280 nan 0.000 0.499 230 E N -0.390 119.992 120.200 0.303 0.000 2.106 230 E HA -0.223 4.127 4.350 0.001 0.000 0.192 230 E C 2.159 178.765 176.600 0.010 0.000 0.984 230 E CA 1.500 58.001 56.400 0.168 0.000 0.806 230 E CB -0.225 29.604 29.700 0.216 0.000 0.750 230 E HN 0.548 nan 8.360 nan 0.000 0.458 231 M N 0.112 119.743 119.600 0.053 0.000 2.117 231 M HA -0.145 4.336 4.480 0.001 0.000 0.262 231 M C 2.379 178.638 176.300 -0.067 0.000 1.065 231 M CA 1.687 56.979 55.300 -0.013 0.000 1.114 231 M CB -0.100 32.662 32.600 0.269 0.000 1.361 231 M HN 0.259 nan 8.290 nan 0.000 0.408 232 A N -0.528 122.272 122.820 -0.034 0.000 1.975 232 A HA 0.237 4.558 4.320 0.001 0.000 0.215 232 A C 2.194 179.830 177.584 0.087 0.000 1.170 232 A CA 1.311 53.309 52.037 -0.065 0.000 0.656 232 A CB -0.454 18.309 19.000 -0.394 0.000 0.821 232 A HN 0.461 nan 8.150 nan 0.000 0.449 233 A N -2.151 120.674 122.820 0.008 0.000 1.997 233 A HA 0.426 4.747 4.320 0.001 0.000 0.212 233 A C 1.931 179.311 177.584 -0.340 0.000 1.178 233 A CA 1.367 53.277 52.037 -0.211 0.000 0.698 233 A CB -0.493 17.975 19.000 -0.886 0.000 0.842 233 A HN 1.747 nan 8.150 nan 0.000 0.458 234 G N -2.361 106.278 108.800 -0.268 0.000 2.195 234 G HA2 -0.244 3.716 3.960 0.001 0.000 0.246 234 G HA3 -0.244 3.716 3.960 0.001 0.000 0.246 234 G C 0.079 174.952 174.900 -0.045 0.000 0.984 234 G CA 0.656 45.648 45.100 -0.180 0.000 0.633 234 G HN 1.550 nan 8.290 nan 0.000 0.525 235 Y N -1.593 118.726 120.300 0.032 0.000 2.597 235 Y HA 0.819 5.369 4.550 0.001 0.000 0.340 235 Y C -2.860 173.176 175.900 0.227 0.000 1.097 235 Y CA -2.911 55.210 58.100 0.035 0.000 1.037 235 Y CB 0.842 39.264 38.460 -0.063 0.000 1.305 235 Y HN 0.076 nan 8.280 nan 0.000 0.463 236 P HA 0.208 nan 4.420 nan 0.000 0.276 236 P C -2.295 175.023 177.300 0.031 0.000 1.252 236 P CA -1.805 61.409 63.100 0.190 0.000 0.802 236 P CB 1.488 33.264 31.700 0.126 0.000 1.035 237 P HA -0.020 nan 4.420 nan 0.000 0.219 237 P C -0.202 176.424 177.300 -1.124 0.000 1.150 237 P CA 1.347 63.517 63.100 -1.550 0.000 0.814 237 P CB 0.040 30.386 31.700 -2.256 0.000 0.787 238 F N 1.158 120.990 119.950 -0.196 0.000 2.445 238 F HA 0.468 4.995 4.527 0.001 0.000 0.348 238 F C 0.045 175.856 175.800 0.018 0.000 1.125 238 F CA -1.355 56.559 58.000 -0.144 0.000 0.983 238 F CB 0.999 39.957 39.000 -0.070 0.000 1.198 238 F HN -0.196 nan 8.300 nan 0.000 0.436 239 F N 0.959 120.951 119.950 0.072 0.000 2.645 239 F HA 1.005 5.533 4.527 0.001 0.000 0.310 239 F C -0.891 174.913 175.800 0.006 0.000 1.102 239 F CA -1.540 56.485 58.000 0.042 0.000 0.952 239 F CB 1.357 40.381 39.000 0.041 0.000 1.326 239 F HN 0.611 nan 8.300 nan 0.000 0.456 240 A N 1.060 124.018 122.820 0.230 0.000 2.467 240 A HA 0.503 4.823 4.320 0.001 0.000 0.301 240 A C -0.468 177.185 177.584 0.115 0.000 1.126 240 A CA -0.416 51.685 52.037 0.106 0.000 0.632 240 A CB 0.332 19.322 19.000 -0.017 0.000 1.331 240 A HN 0.676 nan 8.150 nan 0.000 0.482 241 D N -0.129 120.306 120.400 0.059 0.000 2.097 241 D HA 0.055 4.695 4.640 0.001 0.000 0.195 241 D C 0.257 176.568 176.300 0.018 0.000 0.989 241 D CA 1.721 55.746 54.000 0.041 0.000 0.827 241 D CB 0.105 40.919 40.800 0.023 0.000 0.966 241 D HN 0.360 nan 8.370 nan 0.000 0.456 242 Q N -1.386 118.405 119.800 -0.014 0.000 2.377 242 Q HA 0.303 4.643 4.340 0.001 0.000 0.271 242 Q C -1.901 174.022 176.000 -0.128 0.000 1.077 242 Q CA -1.969 53.807 55.803 -0.045 0.000 0.820 242 Q CB 2.317 31.033 28.738 -0.038 0.000 1.347 242 Q HN -0.212 nan 8.270 nan 0.000 0.444 243 P HA -0.218 nan 4.420 nan 0.000 0.216 243 P C 1.096 177.887 177.300 -0.848 0.000 1.154 243 P CA 1.521 64.328 63.100 -0.489 0.000 0.865 243 P CB -0.119 31.402 31.700 -0.298 0.000 0.789 244 I N -2.244 118.097 120.570 -0.382 0.000 2.264 244 I HA -0.299 3.872 4.170 0.001 0.000 0.248 244 I C 1.825 177.849 176.117 -0.156 0.000 1.111 244 I CA 1.815 63.016 61.300 -0.166 0.000 1.382 244 I CB -1.194 36.806 38.000 -0.000 0.000 1.060 244 I HN -0.015 nan 8.210 nan 0.000 0.418 245 Q N 1.238 120.942 119.800 -0.160 0.000 2.230 245 Q HA 0.045 4.385 4.340 0.001 0.000 0.202 245 Q C 2.370 178.296 176.000 -0.123 0.000 0.963 245 Q CA 1.315 57.055 55.803 -0.104 0.000 0.866 245 Q CB -0.053 28.641 28.738 -0.074 0.000 0.931 245 Q HN 0.620 nan 8.270 nan 0.000 0.452 246 I N -0.318 120.123 120.570 -0.215 0.000 2.315 246 I HA -0.256 3.914 4.170 0.001 0.000 0.248 246 I C 1.516 177.573 176.117 -0.100 0.000 1.117 246 I CA 1.038 62.244 61.300 -0.157 0.000 1.404 246 I CB -0.228 37.655 38.000 -0.194 0.000 1.071 246 I HN 0.205 nan 8.210 nan 0.000 0.419 247 Y N 1.248 121.517 120.300 -0.052 0.000 2.242 247 Y HA -0.152 4.398 4.550 0.001 0.000 0.291 247 Y C 2.484 178.307 175.900 -0.129 0.000 1.137 247 Y CA 0.505 58.542 58.100 -0.106 0.000 1.181 247 Y CB -1.056 37.354 38.460 -0.084 0.000 0.989 247 Y HN 0.223 nan 8.280 nan 0.000 0.527 248 E N 0.458 120.683 120.200 0.041 0.000 2.058 248 E HA -0.217 4.133 4.350 0.001 0.000 0.194 248 E C 2.046 178.615 176.600 -0.051 0.000 0.997 248 E CA 1.518 57.910 56.400 -0.012 0.000 0.801 248 E CB -0.165 29.524 29.700 -0.017 0.000 0.746 248 E HN 0.464 nan 8.360 nan 0.000 0.450 249 K N 0.443 120.808 120.400 -0.058 0.000 2.057 249 K HA -0.109 4.211 4.320 0.001 0.000 0.206 249 K C 2.206 178.669 176.600 -0.229 0.000 1.050 249 K CA 0.990 57.248 56.287 -0.048 0.000 0.935 249 K CB -0.131 32.404 32.500 0.058 0.000 0.715 249 K HN 0.115 nan 8.250 nan 0.000 0.439 250 I N 1.117 121.421 120.570 -0.444 0.000 2.163 250 I HA -0.269 3.901 4.170 0.001 0.000 0.243 250 I C 2.333 178.206 176.117 -0.406 0.000 1.085 250 I CA 1.299 62.130 61.300 -0.782 0.000 1.347 250 I CB -0.385 37.317 38.000 -0.497 0.000 1.044 250 I HN 0.036 nan 8.210 nan 0.000 0.408 251 V N -1.625 118.139 119.914 -0.250 0.000 2.809 251 V HA -0.131 3.990 4.120 0.001 0.000 0.256 251 V C 2.464 178.496 176.094 -0.104 0.000 1.080 251 V CA 1.545 63.736 62.300 -0.182 0.000 1.102 251 V CB -0.926 30.813 31.823 -0.140 0.000 0.705 251 V HN 0.524 nan 8.190 nan 0.000 0.475 252 S N 1.114 116.765 115.700 -0.081 0.000 2.419 252 S HA 0.111 4.582 4.470 0.001 0.000 0.233 252 S C 1.904 176.505 174.600 0.002 0.000 1.016 252 S CA 1.208 59.389 58.200 -0.032 0.000 0.974 252 S CB -0.803 62.385 63.200 -0.020 0.000 0.786 252 S HN 2.015 nan 8.310 nan 0.000 0.492 253 G N 0.835 109.653 108.800 0.030 0.000 2.160 253 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 253 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 253 G C -0.253 174.697 174.900 0.083 0.000 1.022 253 G CA 0.266 45.416 45.100 0.083 0.000 0.741 253 G HN 0.644 nan 8.290 nan 0.000 0.508 254 K N -0.086 120.369 120.400 0.091 0.000 2.358 254 K HA 0.638 4.959 4.320 0.001 0.000 0.260 254 K C -0.481 176.151 176.600 0.053 0.000 0.956 254 K CA -0.797 55.518 56.287 0.047 0.000 0.834 254 K CB 2.894 35.402 32.500 0.014 0.000 1.102 254 K HN 0.084 nan 8.250 nan 0.000 0.431 255 V N 3.019 122.867 119.914 -0.110 0.000 2.709 255 V HA 0.448 4.569 4.120 0.001 0.000 0.308 255 V C -0.322 175.439 176.094 -0.555 0.000 1.062 255 V CA -1.030 61.036 62.300 -0.390 0.000 0.901 255 V CB 1.915 33.401 31.823 -0.563 0.000 1.003 255 V HN 0.678 nan 8.190 nan 0.000 0.425 256 R N 2.813 122.992 120.500 -0.535 0.000 2.393 256 R HA 0.641 4.981 4.340 0.001 0.000 0.310 256 R C -1.555 174.458 176.300 -0.480 0.000 0.968 256 R CA -0.409 55.440 56.100 -0.419 0.000 0.867 256 R CB 1.772 31.943 30.300 -0.215 0.000 1.124 256 R HN 0.539 nan 8.270 nan 0.000 0.450 257 F N 2.625 122.489 119.950 -0.143 0.000 2.450 257 F HA 0.394 4.922 4.527 0.001 0.000 0.332 257 F C -1.575 173.887 175.800 -0.563 0.000 1.093 257 F CA -2.748 54.998 58.000 -0.424 0.000 1.003 257 F CB 0.690 39.491 39.000 -0.331 0.000 1.151 257 F HN 0.280 nan 8.300 nan 0.000 0.474 258 P HA 0.101 nan 4.420 nan 0.000 0.269 258 P C 0.358 177.369 177.300 -0.481 0.000 1.209 258 P CA 0.114 62.810 63.100 -0.673 0.000 0.776 258 P CB 0.667 31.705 31.700 -1.103 0.000 0.876 259 S N 0.855 116.411 115.700 -0.241 0.000 2.419 259 S HA -0.191 4.280 4.470 0.001 0.000 0.233 259 S C 1.450 176.037 174.600 -0.021 0.000 1.016 259 S CA 1.575 59.724 58.200 -0.084 0.000 0.974 259 S CB -1.024 62.171 63.200 -0.009 0.000 0.786 259 S HN 0.737 nan 8.310 nan 0.000 0.492 260 H N -0.695 118.420 119.070 0.075 0.000 2.547 260 H HA 0.264 4.821 4.556 0.001 0.000 0.272 260 H C 0.020 175.472 175.328 0.207 0.000 0.989 260 H CA -0.260 55.858 56.048 0.117 0.000 1.214 260 H CB -0.595 29.226 29.762 0.097 0.000 1.389 260 H HN 0.152 nan 8.280 nan 0.000 0.577 261 F N 3.117 122.924 119.950 -0.238 0.000 2.578 261 F HA 0.085 4.612 4.527 0.001 0.000 0.376 261 F C 1.053 176.787 175.800 -0.110 0.000 1.085 261 F CA -0.562 57.332 58.000 -0.177 0.000 1.260 261 F CB 0.229 39.045 39.000 -0.306 0.000 1.095 261 F HN 0.303 nan 8.300 nan 0.000 0.573 262 S N 1.517 117.234 115.700 0.029 0.000 2.589 262 S HA 0.091 4.562 4.470 0.001 0.000 0.265 262 S C 1.257 175.836 174.600 -0.034 0.000 1.342 262 S CA -0.355 57.858 58.200 0.022 0.000 1.005 262 S CB 0.985 64.225 63.200 0.065 0.000 0.909 262 S HN 0.561 nan 8.310 nan 0.000 0.555 263 S N 1.097 116.787 115.700 -0.017 0.000 2.368 263 S HA -0.124 4.347 4.470 0.001 0.000 0.225 263 S C 1.414 175.986 174.600 -0.046 0.000 1.030 263 S CA 1.446 59.621 58.200 -0.042 0.000 0.999 263 S CB -0.644 62.547 63.200 -0.014 0.000 0.844 263 S HN 0.786 nan 8.310 nan 0.000 0.459 264 D N 1.101 121.519 120.400 0.030 0.000 2.117 264 D HA -0.069 4.571 4.640 0.001 0.000 0.197 264 D C 1.905 178.190 176.300 -0.025 0.000 0.987 264 D CA 0.646 54.723 54.000 0.128 0.000 0.829 264 D CB -0.440 40.523 40.800 0.271 0.000 0.961 264 D HN 0.205 nan 8.370 nan 0.000 0.460 265 L N 1.341 122.411 121.223 -0.255 0.000 2.017 265 L HA -0.141 4.200 4.340 0.001 0.000 0.208 265 L C 1.958 178.440 176.870 -0.646 0.000 1.073 265 L CA 1.775 56.119 54.840 -0.827 0.000 0.745 265 L CB -0.360 41.192 42.059 -0.845 0.000 0.894 265 L HN -0.135 nan 8.230 nan 0.000 0.432 266 K N -0.651 119.428 120.400 -0.535 0.000 2.063 266 K HA -0.238 4.083 4.320 0.001 0.000 0.208 266 K C 1.873 178.140 176.600 -0.554 0.000 1.048 266 K CA 1.859 57.641 56.287 -0.842 0.000 0.928 266 K CB -0.286 31.776 32.500 -0.730 0.000 0.713 266 K HN 0.443 nan 8.250 nan 0.000 0.442 267 D N 0.430 120.656 120.400 -0.290 0.000 2.097 267 D HA -0.145 4.495 4.640 0.001 0.000 0.197 267 D C 1.819 177.977 176.300 -0.236 0.000 0.984 267 D CA 0.542 54.459 54.000 -0.139 0.000 0.826 267 D CB 0.077 40.907 40.800 0.050 0.000 0.973 267 D HN -0.019 nan 8.370 nan 0.000 0.460 268 L N 0.329 121.299 121.223 -0.423 0.000 2.012 268 L HA -0.127 4.213 4.340 0.001 0.000 0.210 268 L C 2.021 178.635 176.870 -0.426 0.000 1.073 268 L CA 1.621 56.025 54.840 -0.728 0.000 0.748 268 L CB -0.498 41.067 42.059 -0.824 0.000 0.891 268 L HN 0.210 nan 8.230 nan 0.000 0.431 269 L N -1.165 119.855 121.223 -0.338 0.000 2.141 269 L HA -0.157 4.183 4.340 0.001 0.000 0.209 269 L C 2.747 179.609 176.870 -0.013 0.000 1.094 269 L CA 0.983 55.748 54.840 -0.124 0.000 0.763 269 L CB -0.497 41.598 42.059 0.059 0.000 0.908 269 L HN 0.235 nan 8.230 nan 0.000 0.437 270 R N 0.190 120.685 120.500 -0.009 0.000 2.096 270 R HA -0.149 4.191 4.340 0.001 0.000 0.235 270 R C 1.870 178.133 176.300 -0.062 0.000 1.127 270 R CA 1.735 57.865 56.100 0.051 0.000 0.968 270 R CB -0.296 30.033 30.300 0.049 0.000 0.861 270 R HN 0.466 nan 8.270 nan 0.000 0.440 271 N N -0.130 118.431 118.700 -0.231 0.000 2.354 271 N HA -0.014 4.726 4.740 0.001 0.000 0.179 271 N C 1.561 176.990 175.510 -0.135 0.000 1.021 271 N CA 0.506 53.343 53.050 -0.355 0.000 0.887 271 N CB 0.186 38.009 38.487 -1.108 0.000 0.974 271 N HN 0.096 nan 8.380 nan 0.000 0.437 272 L N 0.108 121.278 121.223 -0.088 0.000 2.127 272 L HA 0.061 4.401 4.340 0.001 0.000 0.203 272 L C 0.664 177.540 176.870 0.010 0.000 1.080 272 L CA 0.656 55.531 54.840 0.058 0.000 0.768 272 L CB -0.075 42.016 42.059 0.054 0.000 0.924 272 L HN 0.155 nan 8.230 nan 0.000 0.444 273 L N 0.904 122.031 121.223 -0.160 0.000 2.955 273 L HA 0.106 4.447 4.340 0.001 0.000 0.238 273 L C 0.076 176.988 176.870 0.069 0.000 1.359 273 L CA -0.287 54.279 54.840 -0.457 0.000 1.214 273 L CB -0.416 41.349 42.059 -0.489 0.000 1.600 273 L HN 0.163 nan 8.230 nan 0.000 0.442 274 Q N 0.005 119.975 119.800 0.283 0.000 2.349 274 Q HA 0.158 4.498 4.340 0.001 0.000 0.254 274 Q C 0.660 176.914 176.000 0.423 0.000 0.980 274 Q CA -0.029 55.953 55.803 0.298 0.000 0.924 274 Q CB 1.660 30.516 28.738 0.196 0.000 1.209 274 Q HN 0.189 nan 8.270 nan 0.000 0.445 275 V N 2.726 122.845 119.914 0.342 0.000 2.343 275 V HA -0.146 3.975 4.120 0.001 0.000 0.247 275 V C 0.688 176.813 176.094 0.052 0.000 1.051 275 V CA 1.779 64.168 62.300 0.149 0.000 1.036 275 V CB -0.398 31.466 31.823 0.068 0.000 0.654 275 V HN 0.808 nan 8.190 nan 0.000 0.451 276 D N 0.120 120.568 120.400 0.079 0.000 2.358 276 D HA 0.070 4.711 4.640 0.001 0.000 0.258 276 D C 0.707 177.053 176.300 0.077 0.000 1.223 276 D CA -0.113 53.919 54.000 0.053 0.000 0.886 276 D CB 1.412 42.244 40.800 0.054 0.000 1.120 276 D HN -0.057 nan 8.370 nan 0.000 0.482 277 L N 3.442 124.695 121.223 0.049 0.000 2.141 277 L HA -0.111 4.229 4.340 0.001 0.000 0.209 277 L C 2.631 179.548 176.870 0.080 0.000 1.094 277 L CA 1.555 56.435 54.840 0.067 0.000 0.763 277 L CB -1.308 40.766 42.059 0.025 0.000 0.908 277 L HN 0.644 nan 8.230 nan 0.000 0.437 278 T N -4.206 110.385 114.554 0.061 0.000 3.113 278 T HA -0.110 4.240 4.350 0.001 0.000 0.263 278 T C 1.513 176.261 174.700 0.080 0.000 1.143 278 T CA 0.914 63.050 62.100 0.059 0.000 1.090 278 T CB -0.135 68.757 68.868 0.042 0.000 0.922 278 T HN 0.275 nan 8.240 nan 0.000 0.521 279 K N -0.143 120.320 120.400 0.104 0.000 2.402 279 K HA 0.291 4.611 4.320 0.001 0.000 0.204 279 K C 0.667 177.380 176.600 0.188 0.000 1.056 279 K CA -0.414 55.952 56.287 0.131 0.000 1.069 279 K CB 0.759 33.324 32.500 0.108 0.000 0.888 279 K HN 0.179 nan 8.250 nan 0.000 0.546 280 R N 1.222 121.839 120.500 0.195 0.000 2.340 280 R HA 0.131 4.471 4.340 0.001 0.000 0.300 280 R C -0.727 175.752 176.300 0.299 0.000 1.069 280 R CA -0.481 55.770 56.100 0.252 0.000 0.984 280 R CB 0.296 30.758 30.300 0.270 0.000 1.003 280 R HN -0.182 nan 8.270 nan 0.000 0.459 281 F N 2.895 122.865 119.950 0.034 0.000 2.607 281 F HA 0.116 4.644 4.527 0.001 0.000 0.374 281 F C 1.709 177.373 175.800 -0.227 0.000 1.104 281 F CA 1.641 59.601 58.000 -0.067 0.000 1.296 281 F CB 0.962 39.931 39.000 -0.053 0.000 1.085 281 F HN 0.898 nan 8.300 nan 0.000 0.584 282 G N 2.984 111.542 108.800 -0.403 0.000 2.268 282 G HA2 -0.371 3.589 3.960 0.001 0.000 0.240 282 G HA3 -0.371 3.589 3.960 0.001 0.000 0.240 282 G C 0.914 175.636 174.900 -0.297 0.000 1.010 282 G CA 0.434 45.007 45.100 -0.879 0.000 0.618 282 G HN 0.654 nan 8.290 nan 0.000 0.516 283 N N -0.101 118.563 118.700 -0.060 0.000 2.177 283 N HA 0.429 5.169 4.740 0.001 0.000 0.218 283 N C 0.922 176.443 175.510 0.018 0.000 1.182 283 N CA -0.107 52.978 53.050 0.059 0.000 0.882 283 N CB 0.131 38.704 38.487 0.143 0.000 1.052 283 N HN 0.508 nan 8.380 nan 0.000 0.519 284 L N 0.482 121.681 121.223 -0.040 0.000 2.569 284 L HA 0.289 4.630 4.340 0.001 0.000 0.247 284 L C 1.839 178.672 176.870 -0.062 0.000 1.135 284 L CA -0.586 54.230 54.840 -0.040 0.000 0.812 284 L CB 0.523 42.546 42.059 -0.061 0.000 1.431 284 L HN 0.110 nan 8.230 nan 0.000 0.499 285 K N -0.408 119.961 120.400 -0.052 0.000 2.148 285 K HA -0.124 4.197 4.320 0.001 0.000 0.204 285 K C 1.027 177.583 176.600 -0.072 0.000 1.050 285 K CA 2.059 58.317 56.287 -0.047 0.000 0.942 285 K CB -0.298 32.183 32.500 -0.031 0.000 0.724 285 K HN 0.528 nan 8.250 nan 0.000 0.446 286 N N 0.585 119.219 118.700 -0.110 0.000 2.494 286 N HA 0.060 4.800 4.740 0.001 0.000 0.182 286 N C 0.856 176.262 175.510 -0.173 0.000 1.076 286 N CA 0.440 53.408 53.050 -0.136 0.000 0.908 286 N CB 0.482 38.873 38.487 -0.161 0.000 0.967 286 N HN 0.507 nan 8.380 nan 0.000 0.449 287 G N 0.731 109.420 108.800 -0.185 0.000 2.556 287 G HA2 -0.404 3.557 3.960 0.001 0.000 0.283 287 G HA3 -0.404 3.557 3.960 0.001 0.000 0.283 287 G C 1.055 175.752 174.900 -0.338 0.000 1.177 287 G CA 0.624 45.608 45.100 -0.193 0.000 0.978 287 G HN 0.461 nan 8.290 nan 0.000 0.554 288 V N -0.426 119.308 119.914 -0.301 0.000 2.626 288 V HA -0.067 4.053 4.120 0.001 0.000 0.252 288 V C 2.286 178.134 176.094 -0.409 0.000 1.067 288 V CA 2.792 64.832 62.300 -0.433 0.000 1.081 288 V CB -0.609 31.076 31.823 -0.229 0.000 0.686 288 V HN 0.620 nan 8.190 nan 0.000 0.468 289 N N 1.179 119.687 118.700 -0.319 0.000 2.289 289 N HA -0.136 4.604 4.740 0.001 0.000 0.184 289 N C 1.430 176.777 175.510 -0.270 0.000 1.016 289 N CA 1.655 54.536 53.050 -0.281 0.000 0.872 289 N CB -0.526 37.840 38.487 -0.202 0.000 0.973 289 N HN 0.584 nan 8.380 nan 0.000 0.433 290 D N 0.708 120.871 120.400 -0.395 0.000 2.144 290 D HA -0.060 4.581 4.640 0.001 0.000 0.199 290 D C 2.025 178.128 176.300 -0.329 0.000 0.984 290 D CA 0.598 54.244 54.000 -0.589 0.000 0.834 290 D CB -0.040 40.014 40.800 -1.244 0.000 0.955 290 D HN 0.330 nan 8.370 nan 0.000 0.465 291 I N 0.602 121.020 120.570 -0.253 0.000 2.193 291 I HA -0.185 3.986 4.170 0.001 0.000 0.240 291 I C 2.276 178.457 176.117 0.108 0.000 1.084 291 I CA 0.839 62.171 61.300 0.053 0.000 1.365 291 I CB -0.120 37.797 38.000 -0.140 0.000 1.064 291 I HN -0.123 nan 8.210 nan 0.000 0.410 292 K N 0.775 121.056 120.400 -0.199 0.000 2.103 292 K HA -0.140 4.180 4.320 0.001 0.000 0.207 292 K C 1.429 178.160 176.600 0.219 0.000 1.048 292 K CA 1.283 57.428 56.287 -0.236 0.000 0.930 292 K CB -0.209 31.811 32.500 -0.800 0.000 0.716 292 K HN 0.279 nan 8.250 nan 0.000 0.444 293 N N 0.194 118.977 118.700 0.138 0.000 2.398 293 N HA -0.074 4.666 4.740 0.001 0.000 0.188 293 N C 0.120 175.802 175.510 0.286 0.000 1.122 293 N CA 0.271 53.434 53.050 0.188 0.000 0.866 293 N CB -0.058 38.468 38.487 0.065 0.000 0.970 293 N HN 0.247 nan 8.380 nan 0.000 0.462 294 H N 1.584 120.867 119.070 0.355 0.000 2.790 294 H HA 0.047 4.603 4.556 0.001 0.000 0.358 294 H C 0.805 176.352 175.328 0.364 0.000 1.103 294 H CA 0.691 56.981 56.048 0.403 0.000 1.426 294 H CB 1.168 31.253 29.762 0.540 0.000 1.424 294 H HN -0.072 nan 8.280 nan 0.000 0.599 295 K N 2.942 123.293 120.400 -0.082 0.000 2.074 295 K HA -0.230 4.090 4.320 0.001 0.000 0.209 295 K C 1.935 178.664 176.600 0.215 0.000 1.048 295 K CA 1.842 58.155 56.287 0.043 0.000 0.926 295 K CB -0.146 32.303 32.500 -0.085 0.000 0.713 295 K HN 0.603 nan 8.250 nan 0.000 0.444 296 W N 0.264 121.686 121.300 0.205 0.000 2.350 296 W HA -0.149 4.511 4.660 0.001 0.000 0.289 296 W C 0.834 177.231 176.519 -0.204 0.000 1.215 296 W CA 1.312 58.628 57.345 -0.048 0.000 1.236 296 W CB -0.063 29.290 29.460 -0.178 0.000 1.130 296 W HN -0.043 nan 8.180 nan 0.000 0.541 297 F N -0.147 119.964 119.950 0.269 0.000 2.645 297 F HA 0.286 4.814 4.527 0.001 0.000 0.300 297 F C 2.007 177.825 175.800 0.030 0.000 1.115 297 F CA 0.396 58.447 58.000 0.086 0.000 1.355 297 F CB -1.005 38.224 39.000 0.381 0.000 1.026 297 F HN -0.085 nan 8.300 nan 0.000 0.536 298 A N 0.040 122.946 122.820 0.144 0.000 1.978 298 A HA -0.212 4.108 4.320 0.001 0.000 0.220 298 A C 2.282 179.873 177.584 0.011 0.000 1.170 298 A CA 2.323 54.414 52.037 0.090 0.000 0.636 298 A CB -1.127 17.899 19.000 0.043 0.000 0.810 298 A HN 0.379 nan 8.150 nan 0.000 0.448 299 T N -3.478 111.029 114.554 -0.077 0.000 3.100 299 T HA 0.114 4.464 4.350 0.001 0.000 0.253 299 T C 0.617 175.224 174.700 -0.155 0.000 1.118 299 T CA 0.706 62.736 62.100 -0.116 0.000 1.058 299 T CB -0.485 68.284 68.868 -0.165 0.000 0.953 299 T HN 0.198 nan 8.240 nan 0.000 0.515 300 T N 3.616 118.048 114.554 -0.203 0.000 2.779 300 T HA 0.176 4.527 4.350 0.001 0.000 0.296 300 T C -0.388 174.077 174.700 -0.391 0.000 0.938 300 T CA -0.345 61.516 62.100 -0.399 0.000 1.119 300 T CB 0.743 69.163 68.868 -0.746 0.000 0.891 300 T HN 0.190 nan 8.240 nan 0.000 0.526 301 D N 2.538 122.786 120.400 -0.252 0.000 2.441 301 D HA 0.122 4.763 4.640 0.001 0.000 0.221 301 D C 0.297 176.554 176.300 -0.072 0.000 1.156 301 D CA -0.604 53.336 54.000 -0.099 0.000 0.896 301 D CB 0.371 41.156 40.800 -0.025 0.000 1.028 301 D HN 0.611 nan 8.370 nan 0.000 0.509 302 W N 2.950 124.280 121.300 0.049 0.000 2.363 302 W HA -0.065 4.596 4.660 0.001 0.000 0.296 302 W C 2.134 178.703 176.519 0.082 0.000 1.212 302 W CA 0.109 57.486 57.345 0.054 0.000 1.260 302 W CB -0.187 29.284 29.460 0.018 0.000 1.131 302 W HN 0.440 nan 8.180 nan 0.000 0.530 303 I N 0.024 120.752 120.570 0.263 0.000 2.353 303 I HA -0.230 3.940 4.170 0.001 0.000 0.248 303 I C 2.574 178.800 176.117 0.182 0.000 1.119 303 I CA 1.297 62.706 61.300 0.182 0.000 1.417 303 I CB -0.869 37.194 38.000 0.105 0.000 1.078 303 I HN -0.049 nan 8.210 nan 0.000 0.421 304 A N 0.878 123.779 122.820 0.135 0.000 1.930 304 A HA -0.134 4.186 4.320 0.001 0.000 0.217 304 A C 2.332 180.010 177.584 0.157 0.000 1.175 304 A CA 1.327 53.430 52.037 0.109 0.000 0.627 304 A CB -0.702 18.341 19.000 0.071 0.000 0.815 304 A HN 0.362 nan 8.150 nan 0.000 0.443 305 I N -2.040 118.645 120.570 0.191 0.000 2.202 305 I HA -0.252 3.918 4.170 0.001 0.000 0.242 305 I C 2.472 178.830 176.117 0.402 0.000 1.091 305 I CA 1.820 63.283 61.300 0.270 0.000 1.368 305 I CB -0.481 37.590 38.000 0.118 0.000 1.058 305 I HN 0.569 nan 8.210 nan 0.000 0.410 306 Y N 1.854 122.295 120.300 0.236 0.000 2.165 306 Y HA -0.303 4.248 4.550 0.001 0.000 0.286 306 Y C 2.511 178.341 175.900 -0.118 0.000 1.155 306 Y CA 1.732 59.883 58.100 0.086 0.000 1.164 306 Y CB -0.177 38.267 38.460 -0.027 0.000 0.978 306 Y HN 0.196 nan 8.280 nan 0.000 0.513 307 Q N 0.227 119.993 119.800 -0.056 0.000 2.472 307 Q HA -0.010 4.330 4.340 0.001 0.000 0.208 307 Q C 0.020 175.888 176.000 -0.220 0.000 0.958 307 Q CA 0.617 56.313 55.803 -0.178 0.000 0.932 307 Q CB 0.096 28.820 28.738 -0.023 0.000 1.007 307 Q HN 0.448 nan 8.270 nan 0.000 0.508 308 R N -0.482 119.904 120.500 -0.189 0.000 3.531 308 R HA -0.203 4.137 4.340 0.001 0.000 0.280 308 R C 0.200 176.431 176.300 -0.114 0.000 1.130 308 R CA 0.660 56.535 56.100 -0.374 0.000 0.757 308 R CB -1.529 28.371 30.300 -0.666 0.000 1.218 308 R HN 0.192 nan 8.270 nan 0.000 0.454 309 K N 0.091 120.513 120.400 0.037 0.000 2.367 309 K HA 0.144 4.465 4.320 0.001 0.000 0.194 309 K C 0.484 177.148 176.600 0.108 0.000 1.027 309 K CA 0.220 56.536 56.287 0.048 0.000 1.075 309 K CB 0.875 33.389 32.500 0.023 0.000 0.845 309 K HN -0.051 nan 8.250 nan 0.000 0.529 310 V N 2.984 123.035 119.914 0.228 0.000 2.530 310 V HA 0.030 4.151 4.120 0.001 0.000 0.282 310 V C 0.180 176.376 176.094 0.171 0.000 1.048 310 V CA -0.393 62.024 62.300 0.196 0.000 0.997 310 V CB 1.049 33.031 31.823 0.266 0.000 0.987 310 V HN 0.196 nan 8.190 nan 0.000 0.477 311 E N 3.209 123.393 120.200 -0.028 0.000 2.366 311 E HA 0.391 4.741 4.350 0.001 0.000 0.266 311 E C 0.222 176.571 176.600 -0.418 0.000 1.015 311 E CA -0.194 56.123 56.400 -0.138 0.000 0.906 311 E CB 0.768 30.369 29.700 -0.164 0.000 0.979 311 E HN 0.832 nan 8.360 nan 0.000 0.443 312 A N 5.396 127.935 122.820 -0.468 0.000 2.425 312 A HA 0.161 4.481 4.320 0.001 0.000 0.249 312 A C -1.247 175.857 177.584 -0.799 0.000 1.084 312 A CA -1.102 50.361 52.037 -0.956 0.000 0.781 312 A CB 0.079 18.771 19.000 -0.513 0.000 1.019 312 A HN 0.545 nan 8.150 nan 0.000 0.490 313 P HA 0.051 nan 4.420 nan 0.000 0.231 313 P C -0.230 176.753 177.300 -0.527 0.000 1.168 313 P CA 0.929 63.547 63.100 -0.804 0.000 0.779 313 P CB 0.064 31.063 31.700 -1.167 0.000 0.844 314 F N 0.387 119.981 119.950 -0.592 0.000 2.607 314 F HA 0.501 5.029 4.527 0.001 0.000 0.322 314 F C -1.662 174.020 175.800 -0.197 0.000 1.176 314 F CA -1.300 56.514 58.000 -0.311 0.000 0.977 314 F CB 1.220 40.111 39.000 -0.182 0.000 1.242 314 F HN -0.428 nan 8.300 nan 0.000 0.465 315 I N 8.226 128.283 120.570 -0.855 0.000 2.382 315 I HA 0.416 4.587 4.170 0.001 0.000 0.286 315 I C -2.047 173.463 176.117 -1.012 0.000 1.002 315 I CA -2.328 58.542 61.300 -0.717 0.000 1.135 315 I CB 1.286 39.071 38.000 -0.359 0.000 1.288 315 I HN 0.374 nan 8.210 nan 0.000 0.448 316 P HA 0.073 nan 4.420 nan 0.000 0.270 316 P C -0.598 176.603 177.300 -0.165 0.000 1.223 316 P CA -0.624 62.179 63.100 -0.496 0.000 0.785 316 P CB 0.639 32.264 31.700 -0.124 0.000 0.923 317 K N 1.918 122.304 120.400 -0.025 0.000 2.402 317 K HA 0.125 4.446 4.320 0.001 0.000 0.285 317 K C -0.795 175.871 176.600 0.110 0.000 1.054 317 K CA 0.025 56.337 56.287 0.042 0.000 1.001 317 K CB -0.978 31.559 32.500 0.061 0.000 0.946 317 K HN 0.327 nan 8.250 nan 0.000 0.473 318 F N 4.420 124.351 119.950 -0.030 0.000 2.444 318 F HA 0.179 4.706 4.527 0.001 0.000 0.360 318 F C 0.371 176.175 175.800 0.006 0.000 1.106 318 F CA 0.124 58.117 58.000 -0.011 0.000 1.170 318 F CB 0.577 39.563 39.000 -0.024 0.000 1.113 318 F HN 0.557 nan 8.300 nan 0.000 0.521 319 K N 4.831 124.935 120.400 -0.493 0.000 2.646 319 K HA 0.434 4.754 4.320 0.001 0.000 0.206 319 K C -0.079 176.189 176.600 -0.554 0.000 1.069 319 K CA -0.030 56.026 56.287 -0.385 0.000 1.067 319 K CB 0.774 33.180 32.500 -0.157 0.000 0.807 319 K HN 0.898 nan 8.250 nan 0.000 0.482 320 G N 1.938 110.017 108.800 -1.201 0.000 2.570 320 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 320 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 320 G C -2.534 172.033 174.900 -0.556 0.000 1.257 320 G CA -0.972 43.646 45.100 -0.803 0.000 0.846 320 G HN -0.076 nan 8.290 nan 0.000 0.627 321 P HA 0.097 nan 4.420 nan 0.000 0.225 321 P C 1.359 178.542 177.300 -0.195 0.000 1.156 321 P CA 1.768 64.864 63.100 -0.006 0.000 0.787 321 P CB 0.185 31.951 31.700 0.111 0.000 0.802 322 G N -0.437 108.069 108.800 -0.489 0.000 3.502 322 G HA2 0.051 4.012 3.960 0.001 0.000 0.267 322 G HA3 0.051 4.012 3.960 0.001 0.000 0.267 322 G C -0.312 174.497 174.900 -0.151 0.000 1.090 322 G CA -0.074 44.642 45.100 -0.638 0.000 0.795 322 G HN 0.199 nan 8.290 nan 0.000 0.535 323 D N 0.297 120.679 120.400 -0.029 0.000 2.345 323 D HA 0.374 5.014 4.640 0.001 0.000 0.247 323 D C 1.237 177.677 176.300 0.234 0.000 1.108 323 D CA 0.248 54.274 54.000 0.042 0.000 0.894 323 D CB 1.142 41.918 40.800 -0.040 0.000 1.203 323 D HN 0.018 nan 8.370 nan 0.000 0.430 324 T N -0.950 113.738 114.554 0.223 0.000 3.393 324 T HA 0.125 4.476 4.350 0.001 0.000 0.298 324 T C 1.192 176.088 174.700 0.326 0.000 1.004 324 T CA 0.105 62.434 62.100 0.382 0.000 0.956 324 T CB -0.400 68.608 68.868 0.234 0.000 1.182 324 T HN 0.251 nan 8.240 nan 0.000 0.497 325 S N 1.492 117.315 115.700 0.205 0.000 2.461 325 S HA -0.021 4.450 4.470 0.001 0.000 0.228 325 S C 1.575 176.233 174.600 0.097 0.000 1.005 325 S CA 0.193 58.470 58.200 0.128 0.000 0.942 325 S CB -0.499 62.749 63.200 0.079 0.000 0.776 325 S HN 0.466 nan 8.310 nan 0.000 0.514 326 N N 0.697 119.440 118.700 0.072 0.000 2.461 326 N HA 0.240 4.980 4.740 0.001 0.000 0.188 326 N C -0.936 174.392 175.510 -0.304 0.000 1.134 326 N CA 0.337 53.308 53.050 -0.132 0.000 0.878 326 N CB -0.080 38.289 38.487 -0.197 0.000 0.972 326 N HN 0.427 nan 8.380 nan 0.000 0.456 327 F N 0.841 120.855 119.950 0.107 0.000 2.480 327 F HA 0.284 4.812 4.527 0.001 0.000 0.329 327 F C 0.832 176.690 175.800 0.096 0.000 1.091 327 F CA -1.185 56.896 58.000 0.135 0.000 0.972 327 F CB 1.140 40.259 39.000 0.197 0.000 1.150 327 F HN -0.242 nan 8.300 nan 0.000 0.467 328 D N 1.246 121.800 120.400 0.256 0.000 2.361 328 D HA 0.070 4.710 4.640 0.001 0.000 0.239 328 D C -0.834 175.450 176.300 -0.026 0.000 1.200 328 D CA 0.309 54.326 54.000 0.028 0.000 0.915 328 D CB 0.678 41.385 40.800 -0.155 0.000 1.170 328 D HN 0.477 nan 8.370 nan 0.000 0.444 329 D N -0.473 119.817 120.400 -0.183 0.000 2.175 329 D HA 0.342 4.983 4.640 0.001 0.000 0.248 329 D C -0.760 175.324 176.300 -0.361 0.000 1.047 329 D CA -0.091 53.836 54.000 -0.122 0.000 0.883 329 D CB 0.685 41.456 40.800 -0.049 0.000 1.180 329 D HN 0.194 nan 8.370 nan 0.000 0.438 330 Y N -0.055 120.265 120.300 0.032 0.000 2.499 330 Y HA 0.230 4.780 4.550 0.001 0.000 0.347 330 Y C 0.307 176.213 175.900 0.012 0.000 0.987 330 Y CA -1.269 56.842 58.100 0.019 0.000 1.044 330 Y CB 1.376 39.843 38.460 0.010 0.000 1.245 330 Y HN 0.318 nan 8.280 nan 0.000 0.461 331 E N 1.939 122.232 120.200 0.156 0.000 2.354 331 E HA 0.180 4.531 4.350 0.001 0.000 0.269 331 E C -1.030 175.620 176.600 0.083 0.000 1.036 331 E CA -0.622 55.832 56.400 0.089 0.000 0.876 331 E CB 0.838 30.574 29.700 0.060 0.000 1.009 331 E HN 0.455 nan 8.360 nan 0.000 0.416 332 E N 3.145 123.379 120.200 0.055 0.000 2.055 332 E HA 0.181 4.531 4.350 0.001 0.000 0.274 332 E C -1.028 175.588 176.600 0.028 0.000 0.949 332 E CA -0.419 56.005 56.400 0.041 0.000 0.775 332 E CB 1.369 31.090 29.700 0.035 0.000 1.097 332 E HN 0.486 nan 8.360 nan 0.000 0.404 333 E N 1.959 122.172 120.200 0.021 0.000 2.204 333 E HA 0.137 4.487 4.350 0.001 0.000 0.276 333 E C -0.408 176.199 176.600 0.012 0.000 0.974 333 E CA -0.611 55.798 56.400 0.015 0.000 0.815 333 E CB 1.097 30.803 29.700 0.011 0.000 1.119 333 E HN 0.164 nan 8.360 nan 0.000 0.393 334 E N 2.091 122.299 120.200 0.015 0.000 2.392 334 E HA 0.051 4.401 4.350 0.001 0.000 0.264 334 E C 0.069 176.681 176.600 0.020 0.000 1.024 334 E CA -0.072 56.339 56.400 0.017 0.000 0.903 334 E CB 0.540 30.250 29.700 0.017 0.000 0.963 334 E HN 0.363 nan 8.360 nan 0.000 0.432 335 I N 3.725 124.313 120.570 0.030 0.000 2.347 335 I HA 0.033 4.204 4.170 0.001 0.000 0.294 335 I C 0.997 177.144 176.117 0.050 0.000 1.090 335 I CA -0.043 61.284 61.300 0.045 0.000 1.314 335 I CB -0.385 37.664 38.000 0.082 0.000 1.423 335 I HN 0.266 nan 8.210 nan 0.000 0.503 336 R N 6.436 126.959 120.500 0.038 0.000 2.207 336 R HA 0.659 5.000 4.340 0.001 0.000 0.334 336 R C -1.043 175.285 176.300 0.046 0.000 1.013 336 R CA -0.488 55.634 56.100 0.037 0.000 0.858 336 R CB 1.094 31.409 30.300 0.024 0.000 1.094 336 R HN 0.240 nan 8.270 nan 0.000 0.457 340 N N 2.680 121.396 118.700 0.027 0.000 2.443 340 N HA 0.265 5.006 4.740 0.001 0.000 0.295 340 N C -0.396 175.134 175.510 0.033 0.000 1.076 340 N CA -0.412 52.654 53.050 0.028 0.000 0.919 340 N CB 1.759 40.260 38.487 0.023 0.000 1.176 340 N HN 0.176 nan 8.380 nan 0.000 0.487 341 E N 1.379 121.601 120.200 0.037 0.000 2.366 341 E HA 0.010 4.360 4.350 0.001 0.000 0.266 341 E C -0.831 175.795 176.600 0.044 0.000 1.015 341 E CA -0.010 56.417 56.400 0.045 0.000 0.906 341 E CB 0.462 30.192 29.700 0.051 0.000 0.979 341 E HN 0.144 nan 8.360 nan 0.000 0.443 342 K N 2.549 122.977 120.400 0.047 0.000 2.159 342 K HA 0.254 4.575 4.320 0.001 0.000 0.266 342 K C -0.559 176.099 176.600 0.097 0.000 0.975 342 K CA -0.336 55.983 56.287 0.054 0.000 0.865 342 K CB 1.185 33.707 32.500 0.036 0.000 1.087 342 K HN 0.668 nan 8.250 nan 0.000 0.446 343 C N 2.357 121.719 119.300 0.104 0.000 4.235 343 C HA -0.136 4.324 4.460 0.001 0.000 0.301 343 C C 1.816 176.905 174.990 0.165 0.000 1.409 343 C CA 0.532 59.639 59.018 0.149 0.000 2.024 343 C CB -2.390 25.550 27.740 0.334 0.000 1.286 343 C HN 1.100 nan 8.230 nan 0.000 0.746 344 G N 1.554 110.413 108.800 0.098 0.000 2.446 344 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 344 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 344 G C 1.495 176.433 174.900 0.063 0.000 1.168 344 G CA 1.127 46.282 45.100 0.092 0.000 0.771 344 G HN 0.847 nan 8.290 nan 0.000 0.551 345 K N 0.430 120.836 120.400 0.011 0.000 2.103 345 K HA 0.037 4.357 4.320 0.001 0.000 0.204 345 K C 2.077 178.619 176.600 -0.096 0.000 1.052 345 K CA 1.508 57.778 56.287 -0.028 0.000 0.945 345 K CB -0.243 32.234 32.500 -0.038 0.000 0.722 345 K HN 0.218 nan 8.250 nan 0.000 0.443 346 E N 0.593 120.672 120.200 -0.201 0.000 2.110 346 E HA -0.090 4.261 4.350 0.001 0.000 0.193 346 E C 0.528 176.755 176.600 -0.623 0.000 0.988 346 E CA 1.273 57.374 56.400 -0.498 0.000 0.804 346 E CB -0.098 29.122 29.700 -0.800 0.000 0.745 346 E HN 0.380 nan 8.360 nan 0.000 0.458 347 F N -0.477 119.474 119.950 0.002 0.000 2.923 347 F HA 0.311 4.839 4.527 0.001 0.000 0.314 347 F C 1.636 177.487 175.800 0.084 0.000 1.196 347 F CA -0.313 57.706 58.000 0.031 0.000 1.320 347 F CB 0.299 39.267 39.000 -0.054 0.000 0.953 347 F HN -0.118 nan 8.300 nan 0.000 0.505 348 S N 0.974 116.758 115.700 0.140 0.000 2.383 348 S HA -0.205 4.265 4.470 0.001 0.000 0.227 348 S C 2.035 176.713 174.600 0.130 0.000 1.026 348 S CA 1.963 60.233 58.200 0.117 0.000 0.981 348 S CB -0.110 63.120 63.200 0.049 0.000 0.818 348 S HN 0.682 nan 8.310 nan 0.000 0.472 349 E N -0.774 119.499 120.200 0.122 0.000 2.489 349 E HA 0.109 4.459 4.350 0.001 0.000 0.193 349 E C 0.664 177.338 176.600 0.123 0.000 1.057 349 E CA -0.340 56.111 56.400 0.084 0.000 0.866 349 E CB -0.225 29.489 29.700 0.024 0.000 0.916 349 E HN 0.529 nan 8.360 nan 0.000 0.500 350 F N 0.000 120.002 119.950 0.087 0.000 2.286 350 F HA 0.000 4.527 4.527 0.001 0.000 0.279 350 F CA 0.000 58.057 58.000 0.095 0.000 1.383 350 F CB 0.000 39.085 39.000 0.141 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574