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 1sv2_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFDT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 V N 1.691 121.571 119.914 -0.056 0.000 2.567 2 V HA 0.559 4.679 4.120 0.000 0.000 0.289 2 V C 0.042 176.091 176.094 -0.076 0.000 1.049 2 V CA -0.258 61.992 62.300 -0.084 0.000 0.969 2 V CB 1.226 32.937 31.823 -0.187 0.000 0.995 2 V HN 0.610 nan 8.190 nan 0.000 0.471 3 R N 1.939 122.403 120.500 -0.061 0.000 2.832 3 R HA 0.667 5.008 4.340 0.000 0.000 0.271 3 R C -0.164 176.112 176.300 -0.040 0.000 0.996 3 R CA -0.842 55.230 56.100 -0.046 0.000 0.977 3 R CB 1.244 31.522 30.300 -0.036 0.000 1.168 3 R HN 0.695 nan 8.270 nan 0.000 0.482 4 K N 2.506 122.890 120.400 -0.028 0.000 2.416 4 K HA 0.170 4.490 4.320 0.000 0.000 0.283 4 K C 0.160 176.755 176.600 -0.007 0.000 1.037 4 K CA 0.159 56.438 56.287 -0.013 0.000 0.995 4 K CB -0.240 32.256 32.500 -0.007 0.000 0.938 4 K HN 0.505 nan 8.250 nan 0.000 0.475 5 I N 3.940 124.514 120.570 0.006 0.000 2.337 5 I HA 0.169 4.339 4.170 0.000 0.000 0.291 5 I C 0.407 176.533 176.117 0.016 0.000 1.046 5 I CA -0.600 60.703 61.300 0.006 0.000 1.324 5 I CB 0.883 38.896 38.000 0.022 0.000 1.409 5 I HN 0.569 nan 8.210 nan 0.000 0.494 6 L N 7.089 128.316 121.223 0.006 0.000 2.485 6 L HA 0.234 4.574 4.340 0.000 0.000 0.275 6 L C 0.629 177.522 176.870 0.037 0.000 1.207 6 L CA -0.058 54.793 54.840 0.018 0.000 0.855 6 L CB -0.109 41.956 42.059 0.010 0.000 1.114 6 L HN 0.590 nan 8.230 nan 0.000 0.485 7 R N 2.284 122.812 120.500 0.047 0.000 2.674 7 R HA 0.452 4.793 4.340 0.000 0.000 0.266 7 R C -0.203 176.134 176.300 0.062 0.000 1.016 7 R CA -1.079 55.060 56.100 0.065 0.000 1.062 7 R CB 1.424 31.763 30.300 0.066 0.000 1.142 7 R HN 0.578 nan 8.270 nan 0.000 0.517 8 M N 1.055 120.698 119.600 0.073 0.000 2.260 8 M HA 0.025 4.505 4.480 0.000 0.000 0.348 8 M C 0.551 176.876 176.300 0.042 0.000 1.342 8 M CA 2.025 57.359 55.300 0.056 0.000 1.040 8 M CB 0.283 32.913 32.600 0.049 0.000 1.810 8 M HN 0.966 nan 8.290 nan 0.000 0.453 9 G N 2.957 111.776 108.800 0.031 0.000 2.336 9 G HA2 -0.187 3.773 3.960 0.000 0.000 0.194 9 G HA3 -0.187 3.773 3.960 0.000 0.000 0.194 9 G C -0.317 174.597 174.900 0.023 0.000 0.999 9 G CA -0.031 45.085 45.100 0.026 0.000 0.669 9 G HN 0.733 nan 8.290 nan 0.000 0.482 10 D N 1.939 122.355 120.400 0.027 0.000 2.277 10 D HA 0.372 5.012 4.640 0.000 0.000 0.249 10 D C -0.285 176.027 176.300 0.020 0.000 1.134 10 D CA -1.363 52.650 54.000 0.023 0.000 0.863 10 D CB 1.988 42.803 40.800 0.024 0.000 1.143 10 D HN 0.143 nan 8.370 nan 0.000 0.458 11 P HA -0.154 nan 4.420 nan 0.000 0.221 11 P C 1.766 179.075 177.300 0.015 0.000 1.145 11 P CA 0.397 63.505 63.100 0.013 0.000 0.795 11 P CB 0.511 32.217 31.700 0.010 0.000 0.775 12 I N 0.117 120.696 120.570 0.016 0.000 2.163 12 I HA -0.194 3.977 4.170 0.000 0.000 0.243 12 I C 2.486 178.618 176.117 0.024 0.000 1.085 12 I CA 1.227 62.537 61.300 0.016 0.000 1.347 12 I CB -1.497 36.511 38.000 0.012 0.000 1.044 12 I HN -0.022 nan 8.210 nan 0.000 0.408 13 L N 0.267 121.510 121.223 0.033 0.000 2.556 13 L HA -0.176 4.164 4.340 0.000 0.000 0.230 13 L C 1.984 178.886 176.870 0.053 0.000 1.163 13 L CA 0.789 55.665 54.840 0.060 0.000 0.819 13 L CB -0.511 41.594 42.059 0.077 0.000 0.939 13 L HN 0.250 nan 8.230 nan 0.000 0.452 14 R N -0.398 120.119 120.500 0.028 0.000 2.437 14 R HA 0.225 4.565 4.340 0.000 0.000 0.257 14 R C 0.274 176.580 176.300 0.010 0.000 0.927 14 R CA 0.068 56.175 56.100 0.012 0.000 1.078 14 R CB 0.252 30.553 30.300 0.002 0.000 1.161 14 R HN 0.300 nan 8.270 nan 0.000 0.529 15 K N 0.607 121.017 120.400 0.016 0.000 2.090 15 K HA 0.430 4.750 4.320 0.000 0.000 0.249 15 K C 0.172 176.781 176.600 0.015 0.000 0.995 15 K CA -0.521 55.773 56.287 0.012 0.000 0.914 15 K CB 1.388 33.895 32.500 0.013 0.000 1.057 15 K HN -0.157 nan 8.250 nan 0.000 0.462 16 I N 1.643 122.220 120.570 0.012 0.000 2.395 16 I HA 0.057 4.227 4.170 0.000 0.000 0.289 16 I C -0.108 176.019 176.117 0.017 0.000 1.023 16 I CA -0.162 61.146 61.300 0.013 0.000 1.350 16 I CB 1.491 39.496 38.000 0.009 0.000 1.409 16 I HN 0.530 nan 8.210 nan 0.000 0.507 17 S N 5.647 121.360 115.700 0.022 0.000 2.562 17 S HA 0.257 4.728 4.470 0.000 0.000 0.275 17 S C -0.239 174.375 174.600 0.024 0.000 1.281 17 S CA -0.883 57.331 58.200 0.024 0.000 1.045 17 S CB 1.028 64.246 63.200 0.029 0.000 0.962 17 S HN 0.619 nan 8.310 nan 0.000 0.503 18 E N 1.418 121.633 120.200 0.025 0.000 2.227 18 E HA 0.494 4.844 4.350 0.000 0.000 0.268 18 E C -3.022 173.595 176.600 0.029 0.000 0.990 18 E CA -2.575 53.839 56.400 0.023 0.000 0.856 18 E CB -0.010 29.702 29.700 0.019 0.000 1.159 18 E HN 0.162 nan 8.360 nan 0.000 0.401 19 P HA -0.066 nan 4.420 nan 0.000 0.268 19 P C -0.764 176.551 177.300 0.026 0.000 1.208 19 P CA -0.114 63.003 63.100 0.028 0.000 0.777 19 P CB 0.478 32.189 31.700 0.019 0.000 0.875 20 V N 2.212 122.143 119.914 0.029 0.000 2.481 20 V HA 0.300 4.420 4.120 0.000 0.000 0.286 20 V C 0.759 176.835 176.094 -0.030 0.000 1.042 20 V CA -0.257 62.049 62.300 0.010 0.000 0.928 20 V CB 1.090 32.929 31.823 0.027 0.000 0.986 20 V HN 0.660 nan 8.190 nan 0.000 0.462 21 T N 0.574 115.097 114.554 -0.052 0.000 2.909 21 T HA 0.317 4.667 4.350 0.000 0.000 0.289 21 T C 0.859 175.493 174.700 -0.109 0.000 1.005 21 T CA -0.566 61.498 62.100 -0.061 0.000 1.084 21 T CB 1.215 70.056 68.868 -0.046 0.000 0.975 21 T HN 0.712 nan 8.240 nan 0.000 0.509 22 E N 1.627 121.771 120.200 -0.092 0.000 2.209 22 E HA -0.118 4.233 4.350 0.000 0.000 0.196 22 E C 2.224 178.748 176.600 -0.128 0.000 0.993 22 E CA 1.480 57.813 56.400 -0.112 0.000 0.819 22 E CB -0.459 29.198 29.700 -0.073 0.000 0.745 22 E HN 0.968 nan 8.360 nan 0.000 0.477 23 D N 1.351 121.693 120.400 -0.097 0.000 2.219 23 D HA -0.146 4.494 4.640 0.000 0.000 0.205 23 D C 1.705 177.941 176.300 -0.107 0.000 0.970 23 D CA 0.975 54.926 54.000 -0.081 0.000 0.851 23 D CB -0.434 40.336 40.800 -0.050 0.000 0.943 23 D HN 0.279 nan 8.370 nan 0.000 0.488 24 E N -0.202 119.905 120.200 -0.154 0.000 2.107 24 E HA -0.059 4.291 4.350 0.000 0.000 0.191 24 E C 2.203 178.567 176.600 -0.394 0.000 0.982 24 E CA 0.473 56.762 56.400 -0.185 0.000 0.809 24 E CB 0.045 29.647 29.700 -0.163 0.000 0.756 24 E HN 0.477 nan 8.360 nan 0.000 0.459 25 I N 1.582 121.765 120.570 -0.646 0.000 2.530 25 I HA -0.268 3.902 4.170 0.000 0.000 0.257 25 I C 2.056 178.002 176.117 -0.285 0.000 1.179 25 I CA 1.459 62.191 61.300 -0.948 0.000 1.440 25 I CB -1.111 36.542 38.000 -0.579 0.000 1.087 25 I HN 0.196 nan 8.210 nan 0.000 0.440 26 Q N 0.359 120.071 119.800 -0.148 0.000 2.096 26 Q HA -0.040 4.300 4.340 0.000 0.000 0.197 26 Q C 0.605 176.630 176.000 0.042 0.000 0.964 26 Q CA 0.628 56.417 55.803 -0.024 0.000 0.838 26 Q CB -0.262 28.458 28.738 -0.029 0.000 0.906 26 Q HN 0.459 nan 8.270 nan 0.000 0.444 27 T N 1.524 116.102 114.554 0.041 0.000 2.897 27 T HA -0.125 4.225 4.350 0.000 0.000 0.304 27 T C 1.233 176.022 174.700 0.148 0.000 1.051 27 T CA 0.836 62.993 62.100 0.096 0.000 1.132 27 T CB 0.528 69.468 68.868 0.120 0.000 1.066 27 T HN 0.417 nan 8.240 nan 0.000 0.518 28 K N 2.190 122.651 120.400 0.101 0.000 2.062 28 K HA -0.042 4.278 4.320 0.000 0.000 0.205 28 K C 2.110 178.768 176.600 0.096 0.000 1.051 28 K CA 1.757 58.098 56.287 0.089 0.000 0.941 28 K CB -0.847 31.686 32.500 0.055 0.000 0.719 28 K HN 0.879 nan 8.250 nan 0.000 0.440 29 E N -0.967 119.291 120.200 0.096 0.000 2.130 29 E HA -0.196 4.155 4.350 0.000 0.000 0.196 29 E C 1.877 178.542 176.600 0.109 0.000 0.998 29 E CA 1.504 57.954 56.400 0.084 0.000 0.806 29 E CB -0.252 29.495 29.700 0.080 0.000 0.738 29 E HN 0.590 nan 8.360 nan 0.000 0.459 30 F N 1.571 121.534 119.950 0.022 0.000 2.031 30 F HA -0.190 4.337 4.527 0.000 0.000 0.295 30 F C 2.581 178.403 175.800 0.037 0.000 1.133 30 F CA 3.003 61.020 58.000 0.028 0.000 1.188 30 F CB -0.890 38.128 39.000 0.029 0.000 0.974 30 F HN 0.005 nan 8.300 nan 0.000 0.473 31 K N 0.561 121.020 120.400 0.098 0.000 2.160 31 K HA -0.188 4.132 4.320 0.000 0.000 0.206 31 K C 2.116 178.672 176.600 -0.072 0.000 1.047 31 K CA 2.451 58.733 56.287 -0.008 0.000 0.930 31 K CB -1.947 30.616 32.500 0.106 0.000 0.720 31 K HN 0.573 nan 8.250 nan 0.000 0.450 32 K N 0.306 120.685 120.400 -0.035 0.000 2.167 32 K HA 0.283 4.603 4.320 0.000 0.000 0.203 32 K C 2.222 178.783 176.600 -0.064 0.000 1.052 32 K CA 1.335 57.604 56.287 -0.031 0.000 0.956 32 K CB -0.626 31.872 32.500 -0.003 0.000 0.735 32 K HN 0.413 nan 8.250 nan 0.000 0.451 33 L N 0.629 121.783 121.223 -0.115 0.000 2.005 33 L HA -0.025 4.316 4.340 0.000 0.000 0.207 33 L C 2.204 178.978 176.870 -0.161 0.000 1.072 33 L CA 1.493 56.254 54.840 -0.131 0.000 0.744 33 L CB -0.266 41.703 42.059 -0.149 0.000 0.895 33 L HN 0.305 nan 8.230 nan 0.000 0.433 34 I N 0.114 120.516 120.570 -0.279 0.000 2.264 34 I HA -0.294 3.877 4.170 0.000 0.000 0.248 34 I C 2.701 178.848 176.117 0.050 0.000 1.111 34 I CA 1.560 62.761 61.300 -0.164 0.000 1.382 34 I CB -1.438 36.420 38.000 -0.238 0.000 1.060 34 I HN 0.491 nan 8.210 nan 0.000 0.418 35 R N 1.265 121.768 120.500 0.006 0.000 2.082 35 R HA -0.228 4.112 4.340 0.000 0.000 0.234 35 R C 1.914 178.257 176.300 0.071 0.000 1.136 35 R CA 2.418 58.550 56.100 0.052 0.000 0.935 35 R CB -0.263 30.040 30.300 0.006 0.000 0.842 35 R HN 0.231 nan 8.270 nan 0.000 0.430 36 D N 0.256 120.665 120.400 0.014 0.000 2.116 36 D HA -0.198 4.442 4.640 0.000 0.000 0.193 36 D C 2.032 178.331 176.300 -0.001 0.000 0.998 36 D CA 1.812 55.813 54.000 0.001 0.000 0.836 36 D CB -0.172 40.613 40.800 -0.024 0.000 0.951 36 D HN 0.317 nan 8.370 nan 0.000 0.449 37 M N -0.864 118.716 119.600 -0.033 0.000 2.080 37 M HA -0.158 4.322 4.480 0.000 0.000 0.260 37 M C 1.985 178.219 176.300 -0.110 0.000 1.068 37 M CA 1.296 56.536 55.300 -0.101 0.000 1.109 37 M CB -0.367 32.126 32.600 -0.179 0.000 1.342 37 M HN 0.013 nan 8.290 nan 0.000 0.405 38 F N 0.568 120.493 119.950 -0.042 0.000 2.134 38 F HA -0.247 4.280 4.527 0.000 0.000 0.299 38 F C 2.640 178.437 175.800 -0.004 0.000 1.097 38 F CA 1.993 59.979 58.000 -0.022 0.000 1.264 38 F CB -0.729 38.256 39.000 -0.026 0.000 1.001 38 F HN 0.228 nan 8.300 nan 0.000 0.479 39 D N -1.191 119.315 120.400 0.177 0.000 2.117 39 D HA -0.167 4.473 4.640 0.000 0.000 0.197 39 D C 2.191 178.544 176.300 0.089 0.000 0.987 39 D CA 1.861 55.928 54.000 0.111 0.000 0.829 39 D CB -0.550 40.286 40.800 0.061 0.000 0.961 39 D HN 0.306 nan 8.370 nan 0.000 0.460 40 T N -0.129 114.452 114.554 0.045 0.000 2.737 40 T HA -0.115 4.235 4.350 0.000 0.000 0.265 40 T C 2.047 176.785 174.700 0.063 0.000 1.038 40 T CA 1.532 63.652 62.100 0.033 0.000 1.144 40 T CB -0.523 68.338 68.868 -0.012 0.000 0.866 40 T HN 0.339 nan 8.240 nan 0.000 0.434 41 M N 0.846 120.453 119.600 0.012 0.000 2.108 41 M HA -0.160 4.320 4.480 0.000 0.000 0.261 41 M C 2.356 178.691 176.300 0.058 0.000 1.066 41 M CA 1.692 56.992 55.300 -0.000 0.000 1.107 41 M CB -0.082 32.460 32.600 -0.097 0.000 1.356 41 M HN 0.083 nan 8.290 nan 0.000 0.406 42 R N -1.040 119.517 120.500 0.095 0.000 2.066 42 R HA -0.186 4.155 4.340 0.000 0.000 0.232 42 R C 2.536 178.900 176.300 0.106 0.000 1.131 42 R CA 1.686 57.850 56.100 0.107 0.000 0.955 42 R CB -1.047 29.330 30.300 0.129 0.000 0.851 42 R HN 0.598 nan 8.270 nan 0.000 0.432 43 H N 0.638 119.729 119.070 0.035 0.000 2.422 43 H HA -0.058 4.498 4.556 0.000 0.000 0.298 43 H C 1.331 176.674 175.328 0.025 0.000 1.098 43 H CA 1.722 57.786 56.048 0.027 0.000 1.315 43 H CB 0.192 29.968 29.762 0.022 0.000 1.382 43 H HN 0.252 nan 8.280 nan 0.000 0.523 44 A N 0.472 123.351 122.820 0.098 0.000 2.251 44 A HA 0.013 4.333 4.320 0.000 0.000 0.209 44 A C 1.104 178.692 177.584 0.008 0.000 1.187 44 A CA 0.931 52.995 52.037 0.045 0.000 0.823 44 A CB -0.115 18.948 19.000 0.104 0.000 0.846 44 A HN 0.552 nan 8.150 nan 0.000 0.486 45 E N -1.728 118.478 120.200 0.010 0.000 2.791 45 E HA -0.155 4.195 4.350 0.000 0.000 0.271 45 E C 0.455 177.098 176.600 0.072 0.000 1.044 45 E CA 0.762 57.176 56.400 0.024 0.000 0.814 45 E CB -1.925 27.768 29.700 -0.013 0.000 1.400 45 E HN 0.746 nan 8.360 nan 0.000 0.423 46 G N -1.024 107.821 108.800 0.076 0.000 2.504 46 G HA2 0.423 4.383 3.960 0.000 0.000 0.288 46 G HA3 0.423 4.383 3.960 0.000 0.000 0.288 46 G C 1.012 175.953 174.900 0.068 0.000 1.182 46 G CA -0.203 44.956 45.100 0.098 0.000 0.894 46 G HN 0.212 nan 8.290 nan 0.000 0.521 47 V N 0.413 120.348 119.914 0.036 0.000 2.992 47 V HA 0.353 4.473 4.120 0.000 0.000 0.250 47 V C 1.448 177.479 176.094 -0.106 0.000 1.090 47 V CA 1.448 63.728 62.300 -0.034 0.000 1.101 47 V CB -0.305 31.448 31.823 -0.116 0.000 0.743 47 V HN 0.988 nan 8.190 nan 0.000 0.468 48 G N -0.624 108.099 108.800 -0.129 0.000 2.660 48 G HA2 0.624 4.585 3.960 0.000 0.000 0.290 48 G HA3 0.624 4.585 3.960 0.000 0.000 0.290 48 G C -2.368 172.458 174.900 -0.124 0.000 1.432 48 G CA -0.447 44.565 45.100 -0.146 0.000 0.807 48 G HN 0.001 nan 8.290 nan 0.000 0.485 49 L N 0.002 121.138 121.223 -0.144 0.000 2.549 49 L HA 0.829 5.169 4.340 0.000 0.000 0.259 49 L C -0.409 176.374 176.870 -0.145 0.000 0.934 49 L CA -0.413 54.343 54.840 -0.141 0.000 0.865 49 L CB 1.901 43.863 42.059 -0.161 0.000 1.352 49 L HN 1.254 nan 8.230 nan 0.000 0.410 50 A N 3.137 125.863 122.820 -0.156 0.000 2.324 50 A HA 0.771 5.091 4.320 0.000 0.000 0.330 50 A C 1.049 178.553 177.584 -0.133 0.000 1.165 50 A CA 0.005 51.971 52.037 -0.118 0.000 0.813 50 A CB 1.355 20.322 19.000 -0.056 0.000 1.197 50 A HN 1.365 nan 8.150 nan 0.000 0.484 51 A N 3.571 126.341 122.820 -0.083 0.000 1.915 51 A HA -0.119 4.201 4.320 0.000 0.000 0.220 51 A C 0.004 177.550 177.584 -0.063 0.000 1.198 51 A CA 2.368 54.366 52.037 -0.065 0.000 0.647 51 A CB -1.550 17.434 19.000 -0.026 0.000 0.825 51 A HN 0.659 nan 8.150 nan 0.000 0.456 52 P HA -0.168 nan 4.420 nan 0.000 0.225 52 P C 1.006 178.260 177.300 -0.076 0.000 1.148 52 P CA 1.250 64.324 63.100 -0.043 0.000 0.779 52 P CB -0.224 31.471 31.700 -0.008 0.000 0.780 53 Q N -0.006 119.703 119.800 -0.151 0.000 2.291 53 Q HA -0.044 4.296 4.340 0.000 0.000 0.205 53 Q C 1.908 177.860 176.000 -0.080 0.000 0.970 53 Q CA 0.959 56.666 55.803 -0.160 0.000 0.876 53 Q CB -0.332 28.253 28.738 -0.255 0.000 0.935 53 Q HN 0.466 nan 8.270 nan 0.000 0.455 54 I N -4.978 115.551 120.570 -0.068 0.000 3.927 54 I HA 0.461 4.631 4.170 0.000 0.000 0.332 54 I C 0.598 176.698 176.117 -0.029 0.000 1.485 54 I CA 0.089 61.363 61.300 -0.043 0.000 1.131 54 I CB 0.401 38.372 38.000 -0.047 0.000 1.092 54 I HN 0.064 nan 8.210 nan 0.000 0.410 55 G N 2.504 111.288 108.800 -0.026 0.000 2.171 55 G HA2 -0.202 3.758 3.960 0.000 0.000 0.238 55 G HA3 -0.202 3.758 3.960 0.000 0.000 0.238 55 G C -0.273 174.623 174.900 -0.007 0.000 1.039 55 G CA -0.052 45.041 45.100 -0.012 0.000 0.759 55 G HN 0.486 nan 8.290 nan 0.000 0.501 56 I N 0.675 121.239 120.570 -0.010 0.000 2.493 56 I HA 0.277 4.447 4.170 0.000 0.000 0.279 56 I C 0.793 176.914 176.117 0.007 0.000 1.045 56 I CA -0.807 60.494 61.300 0.001 0.000 1.106 56 I CB 1.416 39.416 38.000 -0.000 0.000 1.216 56 I HN -0.033 nan 8.210 nan 0.000 0.459 57 L N 6.695 127.926 121.223 0.014 0.000 2.697 57 L HA 0.131 4.471 4.340 0.000 0.000 0.239 57 L C 0.263 177.149 176.870 0.026 0.000 1.430 57 L CA 0.418 55.269 54.840 0.018 0.000 1.193 57 L CB -0.895 41.174 42.059 0.017 0.000 1.516 57 L HN 0.402 nan 8.230 nan 0.000 0.439 58 K N 0.983 121.402 120.400 0.031 0.000 2.316 58 K HA 0.288 4.608 4.320 0.000 0.000 0.251 58 K C -0.137 176.492 176.600 0.047 0.000 0.934 58 K CA -0.555 55.761 56.287 0.048 0.000 0.802 58 K CB 1.935 34.478 32.500 0.071 0.000 1.171 58 K HN 0.200 nan 8.250 nan 0.000 0.426 59 Q N 2.571 122.403 119.800 0.053 0.000 3.151 59 Q HA 0.162 4.502 4.340 0.000 0.000 0.277 59 Q C -0.195 175.842 176.000 0.062 0.000 1.343 59 Q CA 0.385 56.218 55.803 0.050 0.000 0.925 59 Q CB -0.580 28.187 28.738 0.048 0.000 1.771 59 Q HN 0.305 nan 8.270 nan 0.000 0.514 60 I N 0.693 121.292 120.570 0.049 0.000 2.389 60 I HA 0.358 4.528 4.170 0.000 0.000 0.288 60 I C -0.429 175.675 176.117 -0.021 0.000 0.999 60 I CA -0.916 60.410 61.300 0.044 0.000 1.129 60 I CB 1.694 39.729 38.000 0.058 0.000 1.288 60 I HN -0.043 nan 8.210 nan 0.000 0.444 61 V N 6.945 126.831 119.914 -0.047 0.000 2.769 61 V HA 0.567 4.687 4.120 0.000 0.000 0.312 61 V C -0.370 175.632 176.094 -0.154 0.000 1.061 61 V CA -0.704 61.535 62.300 -0.101 0.000 0.931 61 V CB 2.845 34.603 31.823 -0.108 0.000 1.010 61 V HN 0.402 nan 8.190 nan 0.000 0.433 62 V N 4.242 124.022 119.914 -0.223 0.000 2.686 62 V HA 0.715 4.835 4.120 0.000 0.000 0.306 62 V C -0.515 175.399 176.094 -0.300 0.000 1.065 62 V CA -0.418 61.666 62.300 -0.359 0.000 0.894 62 V CB 2.199 33.598 31.823 -0.706 0.000 1.004 62 V HN 0.819 nan 8.190 nan 0.000 0.424 63 V N 1.337 121.135 119.914 -0.194 0.000 3.158 63 V HA 1.155 5.275 4.120 0.000 0.000 0.311 63 V C -0.131 175.965 176.094 0.002 0.000 1.181 63 V CA -0.374 61.867 62.300 -0.098 0.000 1.054 63 V CB 1.831 33.645 31.823 -0.015 0.000 1.085 63 V HN 1.873 nan 8.190 nan 0.000 0.446 64 G N 0.665 109.476 108.800 0.018 0.000 2.350 64 G HA2 0.585 4.545 3.960 0.000 0.000 0.274 64 G HA3 0.585 4.545 3.960 0.000 0.000 0.274 64 G C -0.767 174.178 174.900 0.076 0.000 1.621 64 G CA -0.004 45.148 45.100 0.087 0.000 0.935 64 G HN 2.356 nan 8.290 nan 0.000 0.694 65 S N 0.324 116.066 115.700 0.070 0.000 2.550 65 S HA 0.829 5.299 4.470 0.000 0.000 0.270 65 S C -1.080 173.558 174.600 0.064 0.000 1.145 65 S CA -0.550 57.694 58.200 0.073 0.000 0.852 65 S CB 2.629 65.880 63.200 0.085 0.000 1.119 65 S HN 1.228 nan 8.310 nan 0.000 0.465 66 E N 0.973 121.207 120.200 0.058 0.000 2.343 66 E HA 0.310 4.660 4.350 0.000 0.000 0.260 66 E C -1.399 175.223 176.600 0.038 0.000 0.908 66 E CA -0.440 55.986 56.400 0.043 0.000 0.814 66 E CB 0.513 30.236 29.700 0.038 0.000 1.302 66 E HN 0.679 nan 8.360 nan 0.000 0.408 67 D N 2.379 122.798 120.400 0.033 0.000 2.828 67 D HA -0.217 4.423 4.640 0.000 0.000 0.241 67 D C -0.472 175.848 176.300 0.034 0.000 1.142 67 D CA 0.799 54.814 54.000 0.025 0.000 0.755 67 D CB -1.268 39.542 40.800 0.017 0.000 1.014 67 D HN 0.588 nan 8.370 nan 0.000 0.420 68 N N 0.435 119.168 118.700 0.055 0.000 2.492 68 N HA 0.053 4.793 4.740 0.000 0.000 0.262 68 N C 1.044 176.583 175.510 0.049 0.000 1.202 68 N CA 0.451 53.548 53.050 0.078 0.000 0.926 68 N CB 0.601 39.182 38.487 0.156 0.000 1.078 68 N HN 0.182 nan 8.380 nan 0.000 0.454 69 E N 1.689 121.900 120.200 0.019 0.000 2.481 69 E HA 0.089 4.439 4.350 0.000 0.000 0.198 69 E C 1.000 177.550 176.600 -0.084 0.000 1.027 69 E CA 0.085 56.470 56.400 -0.024 0.000 0.900 69 E CB 0.492 30.174 29.700 -0.030 0.000 0.993 69 E HN 0.537 nan 8.360 nan 0.000 0.482 70 R N -0.138 120.287 120.500 -0.125 0.000 2.156 70 R HA 0.062 4.402 4.340 0.000 0.000 0.207 70 R C 0.135 176.028 176.300 -0.677 0.000 1.040 70 R CA 0.702 56.560 56.100 -0.404 0.000 1.013 70 R CB 0.406 30.415 30.300 -0.485 0.000 0.931 70 R HN 0.114 nan 8.270 nan 0.000 0.465 71 Y N 0.651 120.983 120.300 0.052 0.000 2.511 71 Y HA 0.256 4.806 4.550 0.000 0.000 0.356 71 Y C -1.778 174.135 175.900 0.022 0.000 1.002 71 Y CA -2.453 55.694 58.100 0.078 0.000 1.127 71 Y CB 0.944 39.507 38.460 0.172 0.000 1.137 71 Y HN -0.044 nan 8.280 nan 0.000 0.652 72 P HA -0.241 nan 4.420 nan 0.000 0.216 72 P C 1.707 179.017 177.300 0.018 0.000 1.154 72 P CA 2.158 65.272 63.100 0.024 0.000 0.865 72 P CB 0.303 31.996 31.700 -0.012 0.000 0.789 73 G N 0.193 109.011 108.800 0.029 0.000 2.459 73 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 73 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 73 G C 0.737 175.612 174.900 -0.042 0.000 1.183 73 G CA 1.628 46.733 45.100 0.008 0.000 0.776 73 G HN 0.510 nan 8.290 nan 0.000 0.552 74 T N 0.678 115.173 114.554 -0.099 0.000 2.848 74 T HA 0.306 4.656 4.350 0.000 0.000 0.340 74 T C -2.044 172.513 174.700 -0.238 0.000 1.091 74 T CA -0.637 61.225 62.100 -0.397 0.000 1.123 74 T CB 1.087 69.474 68.868 -0.802 0.000 1.042 74 T HN 0.237 nan 8.240 nan 0.000 0.544 75 P HA 0.412 nan 4.420 nan 0.000 0.293 75 P C -0.810 176.489 177.300 -0.001 0.000 1.291 75 P CA -0.705 62.348 63.100 -0.078 0.000 0.867 75 P CB 0.865 32.534 31.700 -0.052 0.000 1.074 76 D N 0.388 120.799 120.400 0.019 0.000 2.474 76 D HA 0.096 4.736 4.640 0.000 0.000 0.232 76 D C -0.049 176.285 176.300 0.056 0.000 1.177 76 D CA 0.715 54.740 54.000 0.043 0.000 0.876 76 D CB 0.205 41.025 40.800 0.032 0.000 1.208 76 D HN 0.016 nan 8.370 nan 0.000 0.464 77 V N 3.174 123.120 119.914 0.053 0.000 2.569 77 V HA 0.293 4.413 4.120 0.000 0.000 0.301 77 V C -2.239 173.876 176.094 0.034 0.000 1.044 77 V CA -1.549 60.764 62.300 0.022 0.000 0.874 77 V CB 2.012 33.820 31.823 -0.026 0.000 1.002 77 V HN 0.489 nan 8.190 nan 0.000 0.424 78 P HA 0.119 nan 4.420 nan 0.000 0.268 78 P C -0.183 177.166 177.300 0.082 0.000 1.204 78 P CA -0.017 63.117 63.100 0.056 0.000 0.768 78 P CB 0.793 32.524 31.700 0.052 0.000 0.842 79 E N 3.372 123.637 120.200 0.109 0.000 2.415 79 E HA 0.066 4.416 4.350 0.000 0.000 0.260 79 E C 0.470 177.173 176.600 0.172 0.000 1.016 79 E CA 0.318 56.837 56.400 0.198 0.000 0.924 79 E CB 0.460 30.278 29.700 0.197 0.000 0.961 79 E HN 0.292 nan 8.360 nan 0.000 0.459 80 R N 2.396 123.014 120.500 0.198 0.000 2.855 80 R HA 0.562 4.902 4.340 0.000 0.000 0.266 80 R C -0.561 175.833 176.300 0.156 0.000 1.034 80 R CA -0.949 55.223 56.100 0.120 0.000 0.944 80 R CB 1.558 31.855 30.300 -0.005 0.000 1.219 80 R HN 0.454 nan 8.270 nan 0.000 0.474 81 I N 3.182 123.817 120.570 0.108 0.000 2.466 81 I HA 0.285 4.455 4.170 0.000 0.000 0.279 81 I C -0.430 175.717 176.117 0.049 0.000 1.033 81 I CA -0.673 60.693 61.300 0.111 0.000 1.123 81 I CB 1.438 39.564 38.000 0.210 0.000 1.237 81 I HN 0.239 nan 8.210 nan 0.000 0.460 82 I N 7.181 127.693 120.570 -0.097 0.000 2.325 82 I HA 0.426 4.596 4.170 0.000 0.000 0.291 82 I C -0.071 176.060 176.117 0.023 0.000 1.019 82 I CA -0.365 60.835 61.300 -0.167 0.000 1.302 82 I CB 0.984 38.674 38.000 -0.518 0.000 1.401 82 I HN 0.387 nan 8.210 nan 0.000 0.485 83 L N 5.695 127.027 121.223 0.180 0.000 2.362 83 L HA 0.438 4.778 4.340 0.000 0.000 0.271 83 L C 0.520 177.487 176.870 0.162 0.000 1.002 83 L CA -0.806 54.133 54.840 0.164 0.000 0.818 83 L CB 1.448 43.622 42.059 0.192 0.000 1.298 83 L HN 0.622 nan 8.230 nan 0.000 0.420 84 N N 0.959 119.723 118.700 0.107 0.000 2.699 84 N HA -0.154 4.586 4.740 0.000 0.000 0.256 84 N C -2.415 173.160 175.510 0.108 0.000 0.993 84 N CA -0.361 52.742 53.050 0.088 0.000 0.759 84 N CB -1.061 37.472 38.487 0.076 0.000 0.906 84 N HN 0.414 nan 8.380 nan 0.000 0.541 85 P HA 0.165 nan 4.420 nan 0.000 0.272 85 P C -0.371 176.970 177.300 0.067 0.000 1.230 85 P CA 0.036 63.189 63.100 0.089 0.000 0.788 85 P CB 1.339 33.024 31.700 -0.026 0.000 0.949 86 V N 3.199 123.161 119.914 0.080 0.000 2.614 86 V HA 0.258 4.378 4.120 0.000 0.000 0.281 86 V C 0.216 176.345 176.094 0.058 0.000 1.031 86 V CA -0.315 62.019 62.300 0.058 0.000 0.899 86 V CB 1.118 32.977 31.823 0.061 0.000 1.037 86 V HN 0.407 nan 8.190 nan 0.000 0.456 87 I N 3.189 123.777 120.570 0.031 0.000 2.566 87 I HA 0.666 4.836 4.170 0.000 0.000 0.303 87 I C 0.170 176.302 176.117 0.024 0.000 0.983 87 I CA -0.138 61.179 61.300 0.029 0.000 1.235 87 I CB 2.081 40.086 38.000 0.009 0.000 1.386 87 I HN 0.466 nan 8.210 nan 0.000 0.494 88 T N 4.948 119.519 114.554 0.029 0.000 3.011 88 T HA 0.320 4.670 4.350 0.000 0.000 0.303 88 T C -2.609 172.102 174.700 0.018 0.000 0.997 88 T CA -1.087 61.026 62.100 0.021 0.000 1.007 88 T CB 1.963 70.847 68.868 0.026 0.000 1.017 88 T HN 0.228 nan 8.240 nan 0.000 0.443 89 P HA 0.286 nan 4.420 nan 0.000 0.268 89 P C 0.116 177.422 177.300 0.009 0.000 1.205 89 P CA -0.217 62.885 63.100 0.004 0.000 0.771 89 P CB 0.655 32.352 31.700 -0.005 0.000 0.858 90 L N 0.372 121.601 121.223 0.010 0.000 2.858 90 L HA 0.277 4.617 4.340 0.000 0.000 0.251 90 L C 0.890 177.765 176.870 0.009 0.000 1.149 90 L CA 0.314 55.162 54.840 0.013 0.000 0.955 90 L CB 0.561 42.632 42.059 0.019 0.000 1.289 90 L HN 0.419 nan 8.230 nan 0.000 0.542 91 T N -1.652 112.905 114.554 0.004 0.000 2.792 91 T HA 0.302 4.652 4.350 0.000 0.000 0.303 91 T C -0.287 174.412 174.700 -0.001 0.000 1.310 91 T CA -0.478 61.624 62.100 0.003 0.000 1.007 91 T CB 1.681 70.552 68.868 0.005 0.000 1.335 91 T HN -0.214 nan 8.240 nan 0.000 0.504 92 K N 0.806 121.206 120.400 0.000 0.000 2.353 92 K HA 0.246 4.566 4.320 0.000 0.000 0.195 92 K C -0.353 176.247 176.600 -0.001 0.000 1.031 92 K CA -0.004 56.282 56.287 -0.002 0.000 1.079 92 K CB -0.013 32.486 32.500 -0.000 0.000 0.857 92 K HN 0.524 nan 8.250 nan 0.000 0.535 93 D N 2.397 122.798 120.400 0.002 0.000 2.455 93 D HA 0.016 4.656 4.640 0.000 0.000 0.241 93 D C 0.055 176.355 176.300 -0.001 0.000 1.138 93 D CA 0.857 54.860 54.000 0.005 0.000 0.877 93 D CB 0.757 41.562 40.800 0.008 0.000 1.187 93 D HN 0.103 nan 8.370 nan 0.000 0.451 94 T N -1.329 113.227 114.554 0.002 0.000 2.881 94 T HA 0.594 4.944 4.350 0.000 0.000 0.290 94 T C -0.368 174.333 174.700 0.002 0.000 1.000 94 T CA -1.007 61.087 62.100 -0.010 0.000 0.978 94 T CB 1.283 70.139 68.868 -0.020 0.000 0.997 94 T HN 0.041 nan 8.240 nan 0.000 0.443 95 S N 1.811 117.507 115.700 -0.007 0.000 2.480 95 S HA 0.692 5.162 4.470 0.000 0.000 0.286 95 S C 0.826 175.419 174.600 -0.011 0.000 1.180 95 S CA -0.764 57.449 58.200 0.021 0.000 1.075 95 S CB 1.114 64.333 63.200 0.032 0.000 0.996 95 S HN 1.093 nan 8.310 nan 0.000 0.487 96 G N 1.200 110.010 108.800 0.016 0.000 2.507 96 G HA2 0.649 4.609 3.960 0.000 0.000 0.271 96 G HA3 0.649 4.609 3.960 0.000 0.000 0.271 96 G C -1.125 173.746 174.900 -0.049 0.000 1.189 96 G CA -0.238 44.731 45.100 -0.219 0.000 0.859 96 G HN 0.540 nan 8.290 nan 0.000 0.542 97 F N -0.551 119.067 119.950 -0.554 0.000 2.704 97 F HA 0.345 4.872 4.527 0.000 0.000 0.312 97 F C -1.738 173.954 175.800 -0.179 0.000 1.108 97 F CA -1.331 56.580 58.000 -0.147 0.000 1.005 97 F CB 1.173 40.139 39.000 -0.057 0.000 1.277 97 F HN 0.500 nan 8.300 nan 0.000 0.445 98 W N 5.490 126.501 121.300 -0.481 0.000 2.081 98 W HA 0.349 5.009 4.660 0.000 0.000 0.433 98 W C 0.272 176.809 176.519 0.031 0.000 0.876 98 W CA -0.097 57.175 57.345 -0.121 0.000 1.631 98 W CB 0.105 29.493 29.460 -0.120 0.000 1.757 98 W HN 0.370 nan 8.180 nan 0.000 0.298 99 E N 0.838 121.198 120.200 0.267 0.000 2.422 99 E HA 0.378 4.728 4.350 0.000 0.000 0.260 99 E C 0.696 177.232 176.600 -0.108 0.000 1.108 99 E CA 0.203 56.683 56.400 0.134 0.000 0.943 99 E CB 0.759 30.396 29.700 -0.106 0.000 0.961 99 E HN 0.445 nan 8.360 nan 0.000 0.443 100 G N -0.066 108.682 108.800 -0.087 0.000 2.672 100 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 100 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 100 G C -1.708 173.226 174.900 0.056 0.000 1.375 100 G CA -0.393 44.732 45.100 0.042 0.000 0.890 100 G HN 0.629 nan 8.290 nan 0.000 0.476 101 C N 1.281 120.748 119.300 0.278 0.000 2.888 101 C HA 0.563 5.023 4.460 0.000 0.000 0.308 101 C C 1.424 176.597 174.990 0.305 0.000 1.213 101 C CA -0.676 58.571 59.018 0.382 0.000 1.461 101 C CB 0.514 28.625 27.740 0.619 0.000 1.934 101 C HN 0.751 nan 8.230 nan 0.000 0.474 102 L N 2.859 124.222 121.223 0.233 0.000 2.291 102 L HA 0.010 4.351 4.340 0.000 0.000 0.214 102 L C 2.246 179.210 176.870 0.157 0.000 1.120 102 L CA 1.116 56.055 54.840 0.164 0.000 0.799 102 L CB -0.234 41.891 42.059 0.109 0.000 0.925 102 L HN 0.792 nan 8.230 nan 0.000 0.446 103 S N -1.020 114.795 115.700 0.191 0.000 2.562 103 S HA 0.065 4.535 4.470 0.000 0.000 0.221 103 S C 0.760 175.469 174.600 0.182 0.000 0.975 103 S CA 0.212 58.509 58.200 0.162 0.000 0.918 103 S CB 0.341 63.643 63.200 0.170 0.000 0.772 103 S HN 0.094 nan 8.310 nan 0.000 0.531 104 V N 3.993 124.051 119.914 0.240 0.000 2.405 104 V HA 0.243 4.363 4.120 0.000 0.000 0.253 104 V C -2.526 173.702 176.094 0.224 0.000 0.963 104 V CA -1.970 60.472 62.300 0.236 0.000 1.003 104 V CB 0.547 32.565 31.823 0.324 0.000 1.251 104 V HN 0.155 nan 8.190 nan 0.000 0.520 105 P HA 0.017 nan 4.420 nan 0.000 0.263 105 P C 1.032 178.409 177.300 0.129 0.000 1.175 105 P CA 1.530 64.713 63.100 0.138 0.000 0.761 105 P CB 0.751 32.520 31.700 0.116 0.000 0.794 106 G N 2.117 110.988 108.800 0.119 0.000 2.225 106 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 106 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 106 G C -0.016 174.936 174.900 0.086 0.000 1.024 106 G CA 0.436 45.606 45.100 0.117 0.000 0.784 106 G HN 0.544 nan 8.290 nan 0.000 0.507 107 M N -1.314 118.340 119.600 0.090 0.000 2.593 107 M HA 0.709 5.189 4.480 0.000 0.000 0.290 107 M C -0.193 176.272 176.300 0.274 0.000 1.244 107 M CA -0.987 54.343 55.300 0.050 0.000 0.857 107 M CB 2.223 34.766 32.600 -0.096 0.000 1.738 107 M HN -0.014 nan 8.290 nan 0.000 0.461 108 R N 0.325 121.033 120.500 0.347 0.000 2.744 108 R HA 0.846 5.186 4.340 0.000 0.000 0.279 108 R C -0.935 175.865 176.300 0.833 0.000 0.977 108 R CA -0.934 55.494 56.100 0.546 0.000 0.906 108 R CB 2.158 32.737 30.300 0.465 0.000 1.197 108 R HN 0.959 nan 8.270 nan 0.000 0.463 109 G N 1.046 110.289 108.800 0.738 0.000 2.740 109 G HA2 0.313 4.273 3.960 0.000 0.000 0.296 109 G HA3 0.313 4.273 3.960 0.000 0.000 0.296 109 G C -1.789 173.054 174.900 -0.094 0.000 1.439 109 G CA -0.477 44.895 45.100 0.454 0.000 1.066 109 G HN 0.418 nan 8.290 nan 0.000 0.527 110 Y N 2.760 122.478 120.300 -0.971 0.000 2.496 110 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 110 Y C -0.278 175.377 175.900 -0.409 0.000 1.080 110 Y CA 0.212 57.674 58.100 -1.063 0.000 1.355 110 Y CB 0.843 38.459 38.460 -1.407 0.000 1.193 110 Y HN 0.318 nan 8.280 nan 0.000 0.523 111 V N 6.631 126.154 119.914 -0.652 0.000 2.638 111 V HA 0.290 4.410 4.120 0.000 0.000 0.306 111 V C -0.954 174.850 176.094 -0.483 0.000 1.052 111 V CA -1.188 60.870 62.300 -0.403 0.000 0.885 111 V CB 1.924 33.653 31.823 -0.157 0.000 0.999 111 V HN 0.675 nan 8.190 nan 0.000 0.424 112 E N 4.565 124.558 120.200 -0.344 0.000 2.113 112 E HA 0.605 4.955 4.350 0.000 0.000 0.273 112 E C -0.742 175.776 176.600 -0.137 0.000 0.924 112 E CA -0.601 55.655 56.400 -0.240 0.000 0.764 112 E CB 1.923 31.536 29.700 -0.146 0.000 1.104 112 E HN 0.521 nan 8.360 nan 0.000 0.406 113 R N 2.953 123.383 120.500 -0.116 0.000 2.854 113 R HA 0.436 4.776 4.340 0.000 0.000 0.271 113 R C -2.613 173.648 176.300 -0.065 0.000 0.996 113 R CA -2.432 53.615 56.100 -0.088 0.000 0.961 113 R CB 1.150 31.391 30.300 -0.098 0.000 1.182 113 R HN 0.269 nan 8.270 nan 0.000 0.479 114 P HA -0.008 nan 4.420 nan 0.000 0.265 114 P C -0.494 176.783 177.300 -0.039 0.000 1.193 114 P CA 0.043 63.123 63.100 -0.035 0.000 0.765 114 P CB 0.458 32.142 31.700 -0.027 0.000 0.823 115 N N 1.384 120.068 118.700 -0.027 0.000 2.314 115 N HA -0.017 4.723 4.740 0.000 0.000 0.200 115 N C -0.064 175.433 175.510 -0.022 0.000 1.135 115 N CA 0.138 53.170 53.050 -0.029 0.000 0.835 115 N CB 0.099 38.579 38.487 -0.012 0.000 0.989 115 N HN 0.422 nan 8.380 nan 0.000 0.478 116 Q N 0.554 120.346 119.800 -0.014 0.000 2.526 116 Q HA 0.382 4.722 4.340 0.000 0.000 0.238 116 Q C -1.762 174.243 176.000 0.008 0.000 0.866 116 Q CA -0.741 55.062 55.803 -0.000 0.000 0.801 116 Q CB 0.819 29.562 28.738 0.008 0.000 1.380 116 Q HN 0.386 nan 8.270 nan 0.000 0.446 117 I N -0.843 119.736 120.570 0.016 0.000 2.957 117 I HA 0.656 4.826 4.170 0.000 0.000 0.310 117 I C -0.888 175.263 176.117 0.057 0.000 1.063 117 I CA -0.994 60.323 61.300 0.028 0.000 1.033 117 I CB 1.775 39.787 38.000 0.020 0.000 1.230 117 I HN 0.455 nan 8.210 nan 0.000 0.447 118 R N 4.248 124.785 120.500 0.063 0.000 2.288 118 R HA 0.629 4.969 4.340 0.000 0.000 0.326 118 R C -1.437 174.931 176.300 0.114 0.000 0.959 118 R CA -0.569 55.586 56.100 0.093 0.000 0.834 118 R CB 1.012 31.356 30.300 0.073 0.000 1.157 118 R HN 0.976 nan 8.270 nan 0.000 0.470 119 M N 3.586 123.291 119.600 0.175 0.000 2.472 119 M HA 0.323 4.803 4.480 0.000 0.000 0.331 119 M C -1.355 175.190 176.300 0.409 0.000 1.170 119 M CA -0.373 55.051 55.300 0.206 0.000 1.009 119 M CB 1.984 34.617 32.600 0.054 0.000 1.672 119 M HN 0.583 nan 8.290 nan 0.000 0.453 120 Q N 4.181 124.213 119.800 0.387 0.000 2.292 120 Q HA 0.540 4.880 4.340 0.000 0.000 0.270 120 Q C -1.871 174.403 176.000 0.457 0.000 1.024 120 Q CA -0.557 55.457 55.803 0.352 0.000 0.768 120 Q CB 1.848 30.674 28.738 0.147 0.000 1.250 120 Q HN 0.814 nan 8.270 nan 0.000 0.447 121 W N 1.735 123.066 121.300 0.051 0.000 3.018 121 W HA 0.782 5.442 4.660 0.000 0.000 0.382 121 W C -1.705 174.894 176.519 0.133 0.000 1.161 121 W CA -1.186 56.178 57.345 0.031 0.000 1.144 121 W CB 1.315 30.731 29.460 -0.073 0.000 1.499 121 W HN 0.488 nan 8.180 nan 0.000 0.596 122 M N 2.728 122.455 119.600 0.211 0.000 2.501 122 M HA 0.318 4.798 4.480 0.000 0.000 0.293 122 M C -1.505 174.949 176.300 0.255 0.000 1.192 122 M CA -0.548 54.830 55.300 0.130 0.000 0.886 122 M CB 2.076 34.730 32.600 0.090 0.000 1.710 122 M HN 0.695 nan 8.290 nan 0.000 0.457 123 D N 1.544 122.087 120.400 0.240 0.000 2.549 123 D HA 0.311 4.952 4.640 0.000 0.000 0.270 123 D C 0.386 176.812 176.300 0.210 0.000 1.181 123 D CA -0.324 53.825 54.000 0.249 0.000 1.070 123 D CB 0.414 41.359 40.800 0.241 0.000 1.154 123 D HN 0.629 nan 8.370 nan 0.000 0.602 124 E N -1.226 119.114 120.200 0.233 0.000 2.204 124 E HA -0.079 4.271 4.350 0.000 0.000 0.195 124 E C 1.790 178.485 176.600 0.158 0.000 0.990 124 E CA 2.152 58.709 56.400 0.262 0.000 0.821 124 E CB -1.053 28.818 29.700 0.285 0.000 0.750 124 E HN 0.551 nan 8.360 nan 0.000 0.477 125 K N 0.890 121.372 120.400 0.137 0.000 2.487 125 K HA 0.332 4.652 4.320 0.000 0.000 0.192 125 K C 1.519 178.155 176.600 0.059 0.000 1.027 125 K CA 0.621 56.963 56.287 0.092 0.000 1.054 125 K CB -0.927 31.633 32.500 0.099 0.000 0.824 125 K HN 0.406 nan 8.250 nan 0.000 0.510 126 G N 1.048 109.887 108.800 0.064 0.000 2.147 126 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 126 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 126 G C -0.314 174.594 174.900 0.013 0.000 1.005 126 G CA 0.046 45.160 45.100 0.023 0.000 0.713 126 G HN 0.577 nan 8.290 nan 0.000 0.515 127 N N 0.862 119.597 118.700 0.059 0.000 2.479 127 N HA 0.350 5.090 4.740 0.000 0.000 0.285 127 N C 0.162 175.617 175.510 -0.092 0.000 1.075 127 N CA -0.231 52.792 53.050 -0.045 0.000 0.967 127 N CB 0.962 39.424 38.487 -0.043 0.000 1.137 127 N HN 0.261 nan 8.380 nan 0.000 0.472 128 Q N 1.488 121.118 119.800 -0.283 0.000 2.293 128 Q HA 0.431 4.771 4.340 0.000 0.000 0.251 128 Q C -0.637 174.973 176.000 -0.651 0.000 0.930 128 Q CA 0.111 55.734 55.803 -0.300 0.000 0.893 128 Q CB 0.741 29.343 28.738 -0.227 0.000 1.215 128 Q HN 0.415 nan 8.270 nan 0.000 0.425 129 F N 0.329 119.875 119.950 -0.675 0.000 2.588 129 F HA 0.324 4.851 4.527 0.000 0.000 0.314 129 F C -0.001 175.433 175.800 -0.609 0.000 1.069 129 F CA -0.894 56.578 58.000 -0.880 0.000 0.931 129 F CB 2.057 39.881 39.000 -1.959 0.000 1.260 129 F HN 0.359 nan 8.300 nan 0.000 0.465 130 D N 2.016 122.312 120.400 -0.173 0.000 2.584 130 D HA 0.148 4.788 4.640 0.000 0.000 0.238 130 D C -1.003 175.356 176.300 0.099 0.000 1.302 130 D CA -0.084 53.920 54.000 0.008 0.000 0.884 130 D CB 0.580 41.366 40.800 -0.022 0.000 1.456 130 D HN 0.399 nan 8.370 nan 0.000 0.528 131 E N 0.180 120.535 120.200 0.257 0.000 2.303 131 E HA 0.521 4.871 4.350 0.000 0.000 0.254 131 E C -0.034 176.700 176.600 0.222 0.000 0.979 131 E CA -0.592 55.962 56.400 0.257 0.000 0.843 131 E CB 1.348 31.272 29.700 0.375 0.000 1.245 131 E HN 0.355 nan 8.360 nan 0.000 0.413 132 T N -0.992 113.662 114.554 0.167 0.000 2.809 132 T HA 0.598 4.949 4.350 0.000 0.000 0.296 132 T C 0.093 174.864 174.700 0.119 0.000 1.015 132 T CA -0.837 61.336 62.100 0.123 0.000 0.954 132 T CB 0.112 69.030 68.868 0.083 0.000 0.950 132 T HN 0.150 nan 8.240 nan 0.000 0.450 133 I N 3.410 124.048 120.570 0.113 0.000 2.577 133 I HA 0.720 4.891 4.170 0.000 0.000 0.305 133 I C -0.088 176.043 176.117 0.025 0.000 0.986 133 I CA -0.830 60.521 61.300 0.084 0.000 1.189 133 I CB 1.382 39.459 38.000 0.128 0.000 1.355 133 I HN 0.906 nan 8.210 nan 0.000 0.476 134 D N 1.454 121.847 120.400 -0.012 0.000 2.643 134 D HA 0.645 5.285 4.640 0.000 0.000 0.283 134 D C 0.046 176.310 176.300 -0.059 0.000 1.242 134 D CA 0.014 53.996 54.000 -0.030 0.000 0.863 134 D CB 1.374 42.172 40.800 -0.003 0.000 1.382 134 D HN 0.882 nan 8.370 nan 0.000 0.444 135 G N -0.566 108.205 108.800 -0.048 0.000 2.645 135 G HA2 -0.330 3.630 3.960 0.000 0.000 0.239 135 G HA3 -0.330 3.630 3.960 0.000 0.000 0.239 135 G C 0.455 175.309 174.900 -0.077 0.000 1.331 135 G CA 0.313 45.392 45.100 -0.035 0.000 0.890 135 G HN 0.758 nan 8.290 nan 0.000 0.572 136 Y N 1.550 121.727 120.300 -0.206 0.000 2.193 136 Y HA -0.138 4.412 4.550 0.000 0.000 0.285 136 Y C 2.972 178.634 175.900 -0.397 0.000 1.166 136 Y CA 2.851 60.763 58.100 -0.313 0.000 1.181 136 Y CB -0.249 38.044 38.460 -0.279 0.000 0.976 136 Y HN 0.543 nan 8.280 nan 0.000 0.520 137 K N -0.303 119.832 120.400 -0.440 0.000 2.044 137 K HA -0.239 4.081 4.320 0.000 0.000 0.210 137 K C 2.328 178.402 176.600 -0.876 0.000 1.049 137 K CA 1.335 57.152 56.287 -0.783 0.000 0.927 137 K CB -0.579 31.563 32.500 -0.596 0.000 0.713 137 K HN 0.408 nan 8.250 nan 0.000 0.443 138 A N 1.856 124.398 122.820 -0.463 0.000 1.883 138 A HA -0.185 4.135 4.320 0.000 0.000 0.217 138 A C 2.085 179.484 177.584 -0.309 0.000 1.186 138 A CA 1.388 53.258 52.037 -0.278 0.000 0.624 138 A CB -0.498 18.416 19.000 -0.144 0.000 0.822 138 A HN 0.132 nan 8.150 nan 0.000 0.444 139 I N 0.048 120.390 120.570 -0.381 0.000 2.163 139 I HA -0.209 3.961 4.170 0.000 0.000 0.243 139 I C 2.528 178.362 176.117 -0.472 0.000 1.085 139 I CA 1.380 62.441 61.300 -0.399 0.000 1.347 139 I CB -1.493 36.215 38.000 -0.487 0.000 1.044 139 I HN 0.162 nan 8.210 nan 0.000 0.408 140 V N 0.106 119.582 119.914 -0.729 0.000 2.307 140 V HA -0.286 3.834 4.120 0.000 0.000 0.245 140 V C 2.400 178.316 176.094 -0.297 0.000 1.045 140 V CA 1.610 63.514 62.300 -0.660 0.000 1.024 140 V CB -0.947 30.345 31.823 -0.885 0.000 0.651 140 V HN 0.311 nan 8.190 nan 0.000 0.449 141 Y N 0.313 120.421 120.300 -0.321 0.000 2.224 141 Y HA -0.270 4.280 4.550 0.000 0.000 0.289 141 Y C 2.868 178.664 175.900 -0.173 0.000 1.146 141 Y CA 1.234 59.181 58.100 -0.255 0.000 1.182 141 Y CB -0.139 38.150 38.460 -0.284 0.000 0.983 141 Y HN 0.319 nan 8.280 nan 0.000 0.524 142 Q N -0.740 119.059 119.800 -0.002 0.000 2.046 142 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 142 Q C 1.953 177.941 176.000 -0.019 0.000 0.975 142 Q CA 1.733 57.519 55.803 -0.028 0.000 0.836 142 Q CB -0.391 28.309 28.738 -0.062 0.000 0.896 142 Q HN 0.647 nan 8.270 nan 0.000 0.428 143 H N 0.880 119.858 119.070 -0.153 0.000 2.253 143 H HA -0.135 4.421 4.556 0.000 0.000 0.296 143 H C 1.884 177.137 175.328 -0.124 0.000 1.074 143 H CA 1.585 57.536 56.048 -0.161 0.000 1.263 143 H CB 0.317 29.958 29.762 -0.203 0.000 1.363 143 H HN 0.083 nan 8.280 nan 0.000 0.489 144 E N 0.017 120.369 120.200 0.253 0.000 2.209 144 E HA -0.153 4.197 4.350 0.000 0.000 0.196 144 E C 2.524 179.218 176.600 0.156 0.000 0.993 144 E CA 0.876 57.438 56.400 0.270 0.000 0.819 144 E CB -0.557 29.207 29.700 0.106 0.000 0.745 144 E HN 0.529 nan 8.360 nan 0.000 0.477 145 C N 0.971 120.302 119.300 0.051 0.000 2.475 145 C HA -0.055 4.405 4.460 0.000 0.000 0.279 145 C C 2.140 177.132 174.990 0.004 0.000 1.322 145 C CA 0.122 59.148 59.018 0.014 0.000 1.734 145 C CB -0.629 27.099 27.740 -0.021 0.000 2.005 145 C HN 0.366 nan 8.230 nan 0.000 0.495 146 D N 0.167 120.533 120.400 -0.057 0.000 2.203 146 D HA -0.150 4.490 4.640 0.000 0.000 0.199 146 D C 1.863 178.110 176.300 -0.088 0.000 0.997 146 D CA 1.246 55.177 54.000 -0.115 0.000 0.863 146 D CB -0.549 40.117 40.800 -0.224 0.000 0.928 146 D HN 0.586 nan 8.370 nan 0.000 0.458 147 H N 0.018 119.073 119.070 -0.025 0.000 2.422 147 H HA -0.035 4.521 4.556 0.000 0.000 0.298 147 H C 2.147 177.468 175.328 -0.011 0.000 1.098 147 H CA 0.622 56.663 56.048 -0.012 0.000 1.315 147 H CB -0.187 29.584 29.762 0.014 0.000 1.382 147 H HN 0.243 nan 8.280 nan 0.000 0.523 148 L N 0.428 121.717 121.223 0.110 0.000 2.549 148 L HA -0.111 4.229 4.340 0.000 0.000 0.229 148 L C 1.123 178.012 176.870 0.033 0.000 1.158 148 L CA 0.886 55.761 54.840 0.059 0.000 0.842 148 L CB -0.070 42.013 42.059 0.040 0.000 0.952 148 L HN 0.251 nan 8.230 nan 0.000 0.452 149 Q N -0.471 119.340 119.800 0.018 0.000 2.135 149 Q HA 0.219 4.560 4.340 0.000 0.000 0.222 149 Q C 0.905 176.902 176.000 -0.005 0.000 0.808 149 Q CA 0.373 56.176 55.803 0.001 0.000 1.049 149 Q CB 1.389 30.119 28.738 -0.014 0.000 1.168 149 Q HN 0.422 nan 8.270 nan 0.000 0.483 150 G N 1.870 110.677 108.800 0.011 0.000 2.176 150 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 150 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 150 G C -0.016 174.868 174.900 -0.027 0.000 1.024 150 G CA 0.066 45.171 45.100 0.008 0.000 0.755 150 G HN 0.362 nan 8.290 nan 0.000 0.507 151 I N 0.502 121.033 120.570 -0.066 0.000 2.378 151 I HA 0.508 4.678 4.170 0.000 0.000 0.291 151 I C 0.618 176.597 176.117 -0.231 0.000 0.992 151 I CA -0.960 60.263 61.300 -0.129 0.000 1.154 151 I CB 1.465 39.385 38.000 -0.134 0.000 1.315 151 I HN -0.070 nan 8.210 nan 0.000 0.448 152 L N 5.081 126.173 121.223 -0.217 0.000 2.334 152 L HA 0.304 4.644 4.340 0.000 0.000 0.270 152 L C 0.867 177.558 176.870 -0.299 0.000 1.018 152 L CA -0.826 53.851 54.840 -0.272 0.000 0.811 152 L CB 1.215 43.173 42.059 -0.168 0.000 1.271 152 L HN 0.658 nan 8.230 nan 0.000 0.443 153 Y N 1.055 121.115 120.300 -0.400 0.000 2.403 153 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 153 Y C 1.775 177.512 175.900 -0.273 0.000 1.143 153 Y CA 1.101 58.995 58.100 -0.342 0.000 1.257 153 Y CB -0.869 37.400 38.460 -0.317 0.000 0.984 153 Y HN 0.346 nan 8.280 nan 0.000 0.550 154 V N -1.698 117.667 119.914 -0.914 0.000 2.913 154 V HA -0.167 3.953 4.120 0.000 0.000 0.260 154 V C 1.240 177.050 176.094 -0.473 0.000 1.098 154 V CA 1.911 63.705 62.300 -0.843 0.000 1.121 154 V CB -0.574 30.776 31.823 -0.787 0.000 0.714 154 V HN 0.264 nan 8.190 nan 0.000 0.487 155 D N 1.004 121.201 120.400 -0.338 0.000 2.277 155 D HA 0.023 4.663 4.640 0.000 0.000 0.208 155 D C 2.052 178.240 176.300 -0.188 0.000 0.962 155 D CA 0.975 54.840 54.000 -0.224 0.000 0.865 155 D CB -0.107 40.586 40.800 -0.179 0.000 0.939 155 D HN 0.525 nan 8.370 nan 0.000 0.510 156 R N -0.127 120.258 120.500 -0.193 0.000 2.546 156 R HA 0.273 4.613 4.340 0.000 0.000 0.320 156 R C 0.104 176.319 176.300 -0.141 0.000 1.021 156 R CA -0.311 55.702 56.100 -0.144 0.000 1.088 156 R CB 0.626 30.853 30.300 -0.122 0.000 1.278 156 R HN 0.067 nan 8.270 nan 0.000 0.557 157 L N 1.952 123.061 121.223 -0.191 0.000 2.578 157 L HA -0.092 4.249 4.340 0.000 0.000 0.279 157 L C 1.866 178.673 176.870 -0.105 0.000 1.227 157 L CA 0.444 55.179 54.840 -0.175 0.000 0.900 157 L CB 0.379 42.276 42.059 -0.271 0.000 1.144 157 L HN 0.156 nan 8.230 nan 0.000 0.496 158 K N 1.565 121.928 120.400 -0.061 0.000 2.026 158 K HA -0.133 4.187 4.320 0.000 0.000 0.208 158 K C 0.392 176.992 176.600 0.000 0.000 1.048 158 K CA 1.365 57.651 56.287 -0.001 0.000 0.929 158 K CB 0.268 32.842 32.500 0.122 0.000 0.713 158 K HN 0.688 nan 8.250 nan 0.000 0.439 159 D N -1.603 118.798 120.400 0.002 0.000 2.837 159 D HA 0.028 4.668 4.640 0.000 0.000 0.220 159 D C 0.023 176.342 176.300 0.032 0.000 1.236 159 D CA -0.160 53.849 54.000 0.014 0.000 0.838 159 D CB 2.026 42.843 40.800 0.029 0.000 1.647 159 D HN 0.139 nan 8.370 nan 0.000 0.486 160 T N 0.395 114.977 114.554 0.046 0.000 3.098 160 T HA -0.014 4.337 4.350 0.000 0.000 0.266 160 T C 1.362 176.182 174.700 0.200 0.000 1.145 160 T CA 0.683 62.856 62.100 0.121 0.000 1.092 160 T CB 0.154 69.086 68.868 0.107 0.000 0.908 160 T HN 0.308 nan 8.240 nan 0.000 0.526 161 K N 0.721 121.206 120.400 0.142 0.000 2.296 161 K HA 0.202 4.522 4.320 0.000 0.000 0.200 161 K C 0.583 177.311 176.600 0.212 0.000 1.048 161 K CA 0.473 56.849 56.287 0.150 0.000 0.966 161 K CB -0.029 32.530 32.500 0.099 0.000 0.754 161 K HN 0.410 nan 8.250 nan 0.000 0.466 162 L N 1.733 123.084 121.223 0.214 0.000 2.783 162 L HA 0.313 4.653 4.340 0.000 0.000 0.235 162 L C -0.835 176.256 176.870 0.368 0.000 1.260 162 L CA -0.640 54.377 54.840 0.295 0.000 1.184 162 L CB -0.140 41.913 42.059 -0.009 0.000 1.472 162 L HN -0.056 nan 8.230 nan 0.000 0.426 163 F N 0.476 120.595 119.950 0.282 0.000 2.622 163 F HA 0.777 5.304 4.527 0.000 0.000 0.318 163 F C -0.239 175.681 175.800 0.200 0.000 1.135 163 F CA -0.689 57.455 58.000 0.240 0.000 1.015 163 F CB 1.582 40.635 39.000 0.088 0.000 1.275 163 F HN 0.132 nan 8.300 nan 0.000 0.457 164 G N 3.038 111.725 108.800 -0.188 0.000 2.340 164 G HA2 0.417 4.377 3.960 0.000 0.000 0.299 164 G HA3 0.417 4.377 3.960 0.000 0.000 0.299 164 G C -2.087 172.610 174.900 -0.338 0.000 1.291 164 G CA -0.857 44.043 45.100 -0.333 0.000 0.841 164 G HN 0.436 nan 8.290 nan 0.000 0.500 165 F N 1.021 120.906 119.950 -0.110 0.000 2.389 165 F HA 0.312 4.839 4.527 0.000 0.000 0.337 165 F C 1.811 177.588 175.800 -0.039 0.000 1.112 165 F CA -0.195 57.770 58.000 -0.058 0.000 1.192 165 F CB 1.040 40.004 39.000 -0.061 0.000 1.185 165 F HN 0.551 nan 8.300 nan 0.000 0.552 166 N N 1.380 120.153 118.700 0.121 0.000 2.018 166 N HA -0.253 4.487 4.740 0.000 0.000 0.196 166 N C 2.159 177.679 175.510 0.017 0.000 1.043 166 N CA 1.395 54.466 53.050 0.036 0.000 0.856 166 N CB -0.324 38.174 38.487 0.018 0.000 1.042 166 N HN 0.789 nan 8.380 nan 0.000 0.423 167 E N 0.975 121.202 120.200 0.045 0.000 2.095 167 E HA -0.333 4.017 4.350 0.000 0.000 0.212 167 E C 2.065 178.658 176.600 -0.011 0.000 1.044 167 E CA 2.450 58.855 56.400 0.008 0.000 0.857 167 E CB -1.995 27.709 29.700 0.008 0.000 0.764 167 E HN 0.659 nan 8.360 nan 0.000 0.462 168 T N -1.329 113.234 114.554 0.014 0.000 2.904 168 T HA 0.070 4.420 4.350 0.000 0.000 0.267 168 T C 2.224 176.901 174.700 -0.039 0.000 1.059 168 T CA 1.213 63.308 62.100 -0.008 0.000 1.137 168 T CB -0.228 68.650 68.868 0.015 0.000 0.879 168 T HN 0.361 nan 8.240 nan 0.000 0.467 169 L N 1.143 122.334 121.223 -0.053 0.000 2.017 169 L HA -0.053 4.287 4.340 0.000 0.000 0.208 169 L C 2.866 179.625 176.870 -0.186 0.000 1.073 169 L CA 1.930 56.678 54.840 -0.154 0.000 0.745 169 L CB -0.715 41.211 42.059 -0.221 0.000 0.894 169 L HN 0.355 nan 8.230 nan 0.000 0.432 170 D N 0.369 120.683 120.400 -0.144 0.000 2.127 170 D HA -0.197 4.443 4.640 0.000 0.000 0.190 170 D C 1.454 177.686 176.300 -0.112 0.000 1.000 170 D CA 1.540 55.460 54.000 -0.133 0.000 0.839 170 D CB -0.051 40.693 40.800 -0.094 0.000 0.955 170 D HN 0.096 nan 8.370 nan 0.000 0.446 171 S N -0.409 115.241 115.700 -0.084 0.000 3.305 171 S HA 0.287 4.757 4.470 0.000 0.000 0.248 171 S C 0.182 174.738 174.600 -0.073 0.000 1.288 171 S CA -0.066 58.093 58.200 -0.069 0.000 1.249 171 S CB -0.554 62.615 63.200 -0.052 0.000 1.116 171 S HN 0.323 nan 8.310 nan 0.000 0.465 172 S N 0.000 115.641 115.700 -0.098 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 172 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517