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 1vmf_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHMKTFHLTT QSRDEMVDIT SQIETWIRET GVTNGVAIVS SLHTTAGITV DATA SEQUENCE NENADPDVKR DMIMRLDEVY PWHHENDRHM EGNTAAHLKT STVGHAQTLI DATA SEQUENCE ISEGRLVLGT WQGVYFCEFD GPRTNRKFVV KLLTD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.351 175.328 0.038 0.000 0.993 -1 H CA 0.000 55.992 56.048 -0.094 0.000 1.023 -1 H CB 0.000 29.765 29.762 0.005 0.000 1.292 0 H N -0.344 118.875 119.070 0.249 0.000 2.604 0 H HA -0.196 4.360 4.556 0.000 0.000 0.321 0 H C -0.147 175.517 175.328 0.560 0.000 1.132 0 H CA 1.314 57.574 56.048 0.354 0.000 1.129 0 H CB -1.207 28.621 29.762 0.111 0.000 1.526 0 H HN 0.523 nan 8.280 nan 0.000 0.415 1 M N 0.609 120.541 119.600 0.553 0.000 2.326 1 M HA 0.431 4.911 4.480 0.000 0.000 0.306 1 M C -0.615 175.688 176.300 0.005 0.000 1.054 1 M CA -0.598 54.899 55.300 0.328 0.000 0.922 1 M CB 2.135 34.850 32.600 0.191 0.000 1.632 1 M HN 0.260 nan 8.290 nan 0.000 0.436 2 K N 2.410 122.617 120.400 -0.321 0.000 2.464 2 K HA 0.550 4.870 4.320 0.000 0.000 0.253 2 K C -1.483 174.788 176.600 -0.549 0.000 0.933 2 K CA -0.519 55.290 56.287 -0.796 0.000 0.801 2 K CB 2.335 33.719 32.500 -1.861 0.000 1.271 2 K HN 0.681 nan 8.250 nan 0.000 0.430 3 T N 3.465 117.681 114.554 -0.562 0.000 2.837 3 T HA 0.476 4.826 4.350 0.000 0.000 0.285 3 T C -0.956 173.313 174.700 -0.717 0.000 0.984 3 T CA -0.164 61.691 62.100 -0.409 0.000 1.049 3 T CB 0.163 68.905 68.868 -0.209 0.000 0.947 3 T HN 0.279 nan 8.240 nan 0.000 0.472 4 F N 1.256 120.863 119.950 -0.571 0.000 2.532 4 F HA 0.417 4.944 4.527 0.000 0.000 0.321 4 F C 0.759 176.344 175.800 -0.358 0.000 1.089 4 F CA -0.961 56.651 58.000 -0.646 0.000 0.926 4 F CB 1.552 39.815 39.000 -1.228 0.000 1.168 4 F HN 0.587 nan 8.300 nan 0.000 0.459 5 H N 3.095 122.054 119.070 -0.186 0.000 2.499 5 H HA 0.747 5.303 4.556 0.000 0.000 0.340 5 H C -0.912 174.360 175.328 -0.093 0.000 1.148 5 H CA -1.048 54.924 56.048 -0.126 0.000 1.215 5 H CB 2.059 31.766 29.762 -0.091 0.000 1.529 5 H HN 0.368 nan 8.280 nan 0.000 0.510 6 L N 1.490 122.712 121.223 -0.001 0.000 2.409 6 L HA 0.339 4.679 4.340 0.000 0.000 0.262 6 L C -0.445 176.387 176.870 -0.064 0.000 0.992 6 L CA -0.704 54.097 54.840 -0.064 0.000 0.817 6 L CB 2.631 44.545 42.059 -0.242 0.000 1.350 6 L HN 0.592 nan 8.230 nan 0.000 0.411 7 T N 0.587 115.122 114.554 -0.032 0.000 2.771 7 T HA 0.462 4.812 4.350 0.000 0.000 0.281 7 T C -0.003 174.686 174.700 -0.017 0.000 0.982 7 T CA -0.498 61.588 62.100 -0.023 0.000 0.978 7 T CB 1.311 70.176 68.868 -0.004 0.000 0.930 7 T HN 0.693 nan 8.240 nan 0.000 0.447 8 T N 1.667 116.215 114.554 -0.011 0.000 2.943 8 T HA 0.437 4.788 4.350 0.000 0.000 0.284 8 T C 0.506 175.209 174.700 0.004 0.000 1.015 8 T CA -0.847 61.260 62.100 0.010 0.000 1.042 8 T CB 1.634 70.525 68.868 0.039 0.000 1.055 8 T HN 0.294 nan 8.240 nan 0.000 0.500 9 Q N 0.282 120.084 119.800 0.005 0.000 2.214 9 Q HA 0.278 4.618 4.340 0.000 0.000 0.229 9 Q C 0.345 176.338 176.000 -0.011 0.000 0.835 9 Q CA 0.016 55.817 55.803 -0.002 0.000 0.953 9 Q CB 0.904 29.644 28.738 0.003 0.000 1.131 9 Q HN 0.938 nan 8.270 nan 0.000 0.501 10 S N -1.977 113.714 115.700 -0.015 0.000 2.688 10 S HA 0.459 4.929 4.470 0.000 0.000 0.275 10 S C 0.440 175.014 174.600 -0.044 0.000 1.175 10 S CA -0.849 57.331 58.200 -0.033 0.000 0.818 10 S CB 2.167 65.348 63.200 -0.030 0.000 1.157 10 S HN 0.025 nan 8.310 nan 0.000 0.482 11 R N 0.216 120.667 120.500 -0.081 0.000 2.083 11 R HA -0.044 4.296 4.340 0.000 0.000 0.237 11 R C -0.651 175.628 176.300 -0.035 0.000 1.137 11 R CA 1.724 57.757 56.100 -0.112 0.000 0.951 11 R CB -0.319 29.822 30.300 -0.266 0.000 0.851 11 R HN 0.688 nan 8.270 nan 0.000 0.434 12 D N 0.212 120.600 120.400 -0.019 0.000 2.391 12 D HA 0.207 4.848 4.640 0.000 0.000 0.245 12 D C -1.253 175.032 176.300 -0.025 0.000 1.069 12 D CA -0.096 53.916 54.000 0.019 0.000 0.831 12 D CB 1.873 42.718 40.800 0.076 0.000 1.204 12 D HN 0.184 nan 8.370 nan 0.000 0.503 13 E N 2.509 122.667 120.200 -0.071 0.000 2.321 13 E HA 0.290 4.640 4.350 0.000 0.000 0.281 13 E C -1.320 175.233 176.600 -0.079 0.000 0.910 13 E CA -0.546 55.828 56.400 -0.043 0.000 0.770 13 E CB 1.700 31.403 29.700 0.004 0.000 1.225 13 E HN 0.280 nan 8.360 nan 0.000 0.417 14 M N 3.891 123.453 119.600 -0.065 0.000 2.066 14 M HA 0.329 4.809 4.480 0.000 0.000 0.340 14 M C -1.053 175.355 176.300 0.180 0.000 1.053 14 M CA -0.812 54.455 55.300 -0.056 0.000 0.983 14 M CB 1.584 33.978 32.600 -0.343 0.000 1.520 14 M HN 0.193 nan 8.290 nan 0.000 0.428 15 V N 2.579 122.661 119.914 0.280 0.000 2.370 15 V HA 0.165 4.285 4.120 0.000 0.000 0.279 15 V C -0.003 176.213 176.094 0.203 0.000 1.029 15 V CA -0.750 61.689 62.300 0.232 0.000 0.870 15 V CB 1.397 33.314 31.823 0.157 0.000 0.984 15 V HN 0.650 nan 8.190 nan 0.000 0.451 16 D N 4.965 125.403 120.400 0.062 0.000 2.346 16 D HA 0.122 4.763 4.640 0.000 0.000 0.260 16 D C 0.877 177.064 176.300 -0.188 0.000 1.252 16 D CA -0.049 53.772 54.000 -0.299 0.000 0.895 16 D CB 0.972 41.598 40.800 -0.289 0.000 1.097 16 D HN 0.641 nan 8.370 nan 0.000 0.489 17 I N 0.566 120.988 120.570 -0.248 0.000 3.976 17 I HA 0.073 4.243 4.170 0.000 0.000 0.337 17 I C 1.282 177.280 176.117 -0.198 0.000 1.359 17 I CA -0.474 60.699 61.300 -0.212 0.000 1.098 17 I CB 0.156 37.926 38.000 -0.383 0.000 1.027 17 I HN 0.031 nan 8.210 nan 0.000 0.394 18 T N 1.651 116.082 114.554 -0.205 0.000 2.635 18 T HA -0.232 4.118 4.350 0.000 0.000 0.267 18 T C 2.155 176.804 174.700 -0.085 0.000 1.040 18 T CA 2.480 64.491 62.100 -0.148 0.000 1.156 18 T CB -0.434 68.341 68.868 -0.154 0.000 0.863 18 T HN 0.715 nan 8.240 nan 0.000 0.430 19 S N 2.210 117.870 115.700 -0.067 0.000 2.382 19 S HA -0.201 4.269 4.470 0.000 0.000 0.228 19 S C 2.091 176.697 174.600 0.010 0.000 1.027 19 S CA 0.990 59.177 58.200 -0.022 0.000 0.991 19 S CB -0.610 62.581 63.200 -0.014 0.000 0.823 19 S HN 0.646 nan 8.310 nan 0.000 0.469 20 Q N 0.915 120.708 119.800 -0.012 0.000 2.084 20 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 20 Q C 2.303 178.308 176.000 0.009 0.000 0.978 20 Q CA 1.551 57.358 55.803 0.007 0.000 0.844 20 Q CB -0.566 28.115 28.738 -0.095 0.000 0.898 20 Q HN 0.586 nan 8.270 nan 0.000 0.426 21 I N 1.228 121.762 120.570 -0.060 0.000 2.179 21 I HA -0.257 3.914 4.170 0.000 0.000 0.242 21 I C 2.246 178.454 176.117 0.153 0.000 1.088 21 I CA 1.329 62.659 61.300 0.051 0.000 1.357 21 I CB -0.247 37.755 38.000 0.003 0.000 1.051 21 I HN 0.206 nan 8.210 nan 0.000 0.409 22 E N 0.137 120.382 120.200 0.074 0.000 2.150 22 E HA -0.166 4.184 4.350 0.000 0.000 0.193 22 E C 2.164 178.818 176.600 0.090 0.000 0.985 22 E CA 1.662 58.098 56.400 0.060 0.000 0.814 22 E CB -0.118 29.590 29.700 0.015 0.000 0.752 22 E HN 0.485 nan 8.360 nan 0.000 0.466 23 T N 0.940 115.572 114.554 0.130 0.000 2.746 23 T HA -0.187 4.164 4.350 0.000 0.000 0.267 23 T C 1.248 176.095 174.700 0.244 0.000 1.039 23 T CA 0.946 63.140 62.100 0.156 0.000 1.142 23 T CB -0.376 68.588 68.868 0.159 0.000 0.866 23 T HN 0.450 nan 8.240 nan 0.000 0.444 24 W N 1.701 123.086 121.300 0.143 0.000 2.333 24 W HA -0.186 4.474 4.660 0.000 0.000 0.316 24 W C 1.827 178.403 176.519 0.094 0.000 1.215 24 W CA 0.958 58.404 57.345 0.169 0.000 1.278 24 W CB -0.435 29.218 29.460 0.322 0.000 1.154 24 W HN 0.215 nan 8.180 nan 0.000 0.486 25 I N 0.659 121.226 120.570 -0.004 0.000 2.163 25 I HA -0.411 3.759 4.170 0.000 0.000 0.243 25 I C 2.921 178.925 176.117 -0.189 0.000 1.085 25 I CA 1.999 63.179 61.300 -0.201 0.000 1.347 25 I CB -1.112 36.841 38.000 -0.079 0.000 1.044 25 I HN -0.139 nan 8.210 nan 0.000 0.408 26 R N 0.799 121.254 120.500 -0.074 0.000 2.083 26 R HA -0.234 4.106 4.340 0.000 0.000 0.237 26 R C 2.205 178.458 176.300 -0.078 0.000 1.137 26 R CA 2.096 58.160 56.100 -0.061 0.000 0.951 26 R CB -0.990 29.303 30.300 -0.012 0.000 0.851 26 R HN 0.698 nan 8.270 nan 0.000 0.434 27 E N -0.283 119.884 120.200 -0.055 0.000 2.110 27 E HA -0.192 4.158 4.350 0.000 0.000 0.193 27 E C 1.836 178.338 176.600 -0.164 0.000 0.988 27 E CA 1.939 58.308 56.400 -0.052 0.000 0.804 27 E CB -0.374 29.370 29.700 0.074 0.000 0.745 27 E HN 0.713 nan 8.360 nan 0.000 0.458 28 T N -3.335 111.001 114.554 -0.363 0.000 3.055 28 T HA 0.168 4.519 4.350 0.000 0.000 0.265 28 T C 1.615 176.166 174.700 -0.249 0.000 1.111 28 T CA 0.740 62.603 62.100 -0.395 0.000 1.118 28 T CB -0.028 68.412 68.868 -0.713 0.000 0.909 28 T HN 0.432 nan 8.240 nan 0.000 0.501 29 G N 0.818 109.489 108.800 -0.216 0.000 2.155 29 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 29 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 29 G C 0.126 174.915 174.900 -0.185 0.000 0.983 29 G CA 0.064 45.071 45.100 -0.155 0.000 0.676 29 G HN 0.722 nan 8.290 nan 0.000 0.528 30 V N 1.337 121.079 119.914 -0.287 0.000 2.585 30 V HA 0.389 4.509 4.120 0.000 0.000 0.296 30 V C 1.821 177.811 176.094 -0.173 0.000 1.035 30 V CA 1.317 63.448 62.300 -0.280 0.000 1.084 30 V CB 1.169 32.749 31.823 -0.405 0.000 0.953 30 V HN 0.740 nan 8.190 nan 0.000 0.483 31 T N 0.984 115.464 114.554 -0.124 0.000 3.071 31 T HA 0.191 4.541 4.350 0.000 0.000 0.239 31 T C 0.584 175.242 174.700 -0.069 0.000 0.997 31 T CA -0.083 61.967 62.100 -0.085 0.000 1.134 31 T CB 0.315 69.144 68.868 -0.065 0.000 0.928 31 T HN 0.536 nan 8.240 nan 0.000 0.453 32 N N 0.857 119.518 118.700 -0.065 0.000 2.260 32 N HA 0.628 5.368 4.740 0.000 0.000 0.293 32 N C -0.208 175.276 175.510 -0.042 0.000 1.058 32 N CA -0.010 53.013 53.050 -0.045 0.000 0.824 32 N CB 2.403 40.870 38.487 -0.032 0.000 1.551 32 N HN 0.636 nan 8.380 nan 0.000 0.475 33 G N -0.267 108.515 108.800 -0.030 0.000 2.534 33 G HA2 0.274 4.234 3.960 0.000 0.000 0.142 33 G HA3 0.274 4.234 3.960 0.000 0.000 0.142 33 G C -1.679 173.217 174.900 -0.006 0.000 1.178 33 G CA 0.071 45.161 45.100 -0.016 0.000 1.037 33 G HN 0.737 nan 8.290 nan 0.000 0.474 34 V N -2.669 117.250 119.914 0.007 0.000 3.049 34 V HA 0.985 5.105 4.120 0.000 0.000 0.309 34 V C -0.239 175.880 176.094 0.040 0.000 1.148 34 V CA -0.255 62.058 62.300 0.021 0.000 0.990 34 V CB 1.393 33.233 31.823 0.028 0.000 1.039 34 V HN 2.499 nan 8.190 nan 0.000 0.430 35 A N 3.531 126.381 122.820 0.051 0.000 2.330 35 A HA 0.915 5.235 4.320 0.000 0.000 0.313 35 A C -0.988 176.647 177.584 0.084 0.000 1.124 35 A CA -0.540 51.550 52.037 0.089 0.000 0.774 35 A CB 0.957 20.013 19.000 0.093 0.000 1.198 35 A HN 0.923 nan 8.150 nan 0.000 0.465 36 I N 2.481 123.117 120.570 0.110 0.000 2.321 36 I HA 0.382 4.553 4.170 0.000 0.000 0.291 36 I C -0.352 175.836 176.117 0.118 0.000 0.998 36 I CA -0.269 61.085 61.300 0.090 0.000 1.227 36 I CB 1.775 39.828 38.000 0.088 0.000 1.368 36 I HN 0.282 nan 8.210 nan 0.000 0.466 37 V N 5.068 125.030 119.914 0.079 0.000 2.357 37 V HA 0.559 4.679 4.120 0.000 0.000 0.284 37 V C -0.100 176.036 176.094 0.070 0.000 1.018 37 V CA -0.338 62.026 62.300 0.107 0.000 0.841 37 V CB 1.434 33.271 31.823 0.023 0.000 0.991 37 V HN 0.741 nan 8.190 nan 0.000 0.437 38 S N 3.199 118.999 115.700 0.166 0.000 2.647 38 S HA 0.458 4.928 4.470 0.000 0.000 0.300 38 S C -0.268 174.489 174.600 0.261 0.000 1.129 38 S CA -0.362 57.915 58.200 0.129 0.000 1.029 38 S CB 1.646 64.928 63.200 0.137 0.000 1.007 38 S HN 0.829 nan 8.310 nan 0.000 0.484 39 S N 3.979 119.822 115.700 0.238 0.000 2.564 39 S HA 0.313 4.783 4.470 0.000 0.000 0.278 39 S C 0.943 175.679 174.600 0.227 0.000 1.333 39 S CA -0.487 57.909 58.200 0.327 0.000 1.048 39 S CB 0.104 63.436 63.200 0.220 0.000 0.900 39 S HN 0.752 nan 8.310 nan 0.000 0.505 40 L N 4.818 126.088 121.223 0.078 0.000 2.612 40 L HA 0.243 4.583 4.340 0.000 0.000 0.230 40 L C 0.356 177.013 176.870 -0.355 0.000 1.140 40 L CA 0.041 54.773 54.840 -0.181 0.000 0.896 40 L CB -0.339 41.550 42.059 -0.283 0.000 1.065 40 L HN 0.632 nan 8.230 nan 0.000 0.447 41 H N -1.196 117.970 119.070 0.160 0.000 2.679 41 H HA 0.232 4.788 4.556 0.000 0.000 0.367 41 H C 0.708 176.086 175.328 0.084 0.000 1.162 41 H CA -0.113 56.006 56.048 0.118 0.000 1.181 41 H CB 1.941 31.788 29.762 0.141 0.000 1.693 41 H HN -0.090 nan 8.280 nan 0.000 0.538 42 T N -2.634 112.034 114.554 0.190 0.000 3.107 42 T HA -0.041 4.310 4.350 0.000 0.000 0.249 42 T C 1.125 175.827 174.700 0.003 0.000 1.096 42 T CA 0.698 62.875 62.100 0.129 0.000 1.012 42 T CB -0.265 68.727 68.868 0.205 0.000 0.977 42 T HN 0.651 nan 8.240 nan 0.000 0.527 43 T N -1.587 112.965 114.554 -0.002 0.000 3.111 43 T HA 0.718 5.068 4.350 0.000 0.000 0.284 43 T C 0.187 174.932 174.700 0.075 0.000 0.983 43 T CA -0.081 61.977 62.100 -0.071 0.000 0.900 43 T CB 0.346 69.128 68.868 -0.143 0.000 1.132 43 T HN 0.530 nan 8.240 nan 0.000 0.531 44 A N 0.009 122.861 122.820 0.053 0.000 2.455 44 A HA 0.909 5.229 4.320 0.000 0.000 0.300 44 A C 0.036 177.505 177.584 -0.191 0.000 1.040 44 A CA -0.486 51.440 52.037 -0.185 0.000 0.697 44 A CB 1.497 20.289 19.000 -0.347 0.000 1.265 44 A HN 0.526 nan 8.150 nan 0.000 0.407 45 G N 0.281 108.904 108.800 -0.295 0.000 3.108 45 G HA2 0.686 4.646 3.960 0.000 0.000 0.268 45 G HA3 0.686 4.646 3.960 0.000 0.000 0.268 45 G C -1.036 173.685 174.900 -0.298 0.000 1.361 45 G CA -0.642 44.373 45.100 -0.141 0.000 1.047 45 G HN 0.578 nan 8.290 nan 0.000 0.540 46 I N 0.125 120.616 120.570 -0.133 0.000 2.533 46 I HA 0.542 4.712 4.170 0.000 0.000 0.290 46 I C -0.291 175.805 176.117 -0.035 0.000 1.056 46 I CA -0.363 60.865 61.300 -0.119 0.000 1.057 46 I CB 1.421 39.354 38.000 -0.111 0.000 1.240 46 I HN 0.490 nan 8.210 nan 0.000 0.423 47 T N 4.571 119.132 114.554 0.011 0.000 2.864 47 T HA 0.709 5.059 4.350 0.000 0.000 0.299 47 T C -1.353 173.413 174.700 0.109 0.000 1.166 47 T CA -0.312 61.825 62.100 0.061 0.000 1.007 47 T CB 2.126 71.040 68.868 0.076 0.000 1.219 47 T HN 0.222 nan 8.240 nan 0.000 0.506 48 V N 4.238 124.214 119.914 0.104 0.000 2.448 48 V HA 0.678 4.798 4.120 0.000 0.000 0.295 48 V C 0.091 176.284 176.094 0.166 0.000 1.025 48 V CA -0.634 61.740 62.300 0.123 0.000 0.859 48 V CB 1.493 33.352 31.823 0.059 0.000 0.988 48 V HN 0.854 nan 8.190 nan 0.000 0.431 49 N N 1.726 120.587 118.700 0.268 0.000 3.449 49 N HA 0.194 4.934 4.740 0.000 0.000 0.312 49 N C -1.041 174.651 175.510 0.305 0.000 1.557 49 N CA -0.654 52.530 53.050 0.223 0.000 0.864 49 N CB 1.788 40.347 38.487 0.120 0.000 1.799 49 N HN 0.769 nan 8.380 nan 0.000 0.554 50 E N 0.677 121.011 120.200 0.224 0.000 2.465 50 E HA 0.017 4.367 4.350 0.000 0.000 0.260 50 E C 0.354 177.145 176.600 0.318 0.000 0.980 50 E CA 0.351 56.889 56.400 0.229 0.000 0.927 50 E CB 0.188 29.953 29.700 0.109 0.000 0.934 50 E HN 0.498 nan 8.360 nan 0.000 0.459 51 N N 3.599 122.475 118.700 0.293 0.000 2.205 51 N HA 0.145 4.885 4.740 0.000 0.000 0.201 51 N C 0.333 175.970 175.510 0.212 0.000 1.128 51 N CA 0.492 53.685 53.050 0.239 0.000 0.867 51 N CB 0.646 39.197 38.487 0.106 0.000 0.996 51 N HN 0.316 nan 8.380 nan 0.000 0.503 52 A N -0.216 122.744 122.820 0.235 0.000 1.993 52 A HA 0.160 4.480 4.320 0.000 0.000 0.202 52 A C 0.262 177.917 177.584 0.119 0.000 1.461 52 A CA 0.285 52.446 52.037 0.207 0.000 0.824 52 A CB -0.155 19.051 19.000 0.343 0.000 1.024 52 A HN 0.225 nan 8.150 nan 0.000 0.507 53 D N 0.582 121.024 120.400 0.070 0.000 2.347 53 D HA 0.302 4.943 4.640 0.000 0.000 0.235 53 D C -1.707 174.612 176.300 0.032 0.000 1.149 53 D CA -2.157 51.858 54.000 0.023 0.000 0.850 53 D CB 1.405 42.184 40.800 -0.034 0.000 1.061 53 D HN 0.056 nan 8.370 nan 0.000 0.487 54 P HA -0.098 nan 4.420 nan 0.000 0.222 54 P C 0.504 177.804 177.300 0.001 0.000 1.147 54 P CA 0.577 63.694 63.100 0.028 0.000 0.790 54 P CB 0.528 32.246 31.700 0.030 0.000 0.780 55 D N -0.492 119.904 120.400 -0.007 0.000 2.264 55 D HA -0.073 4.567 4.640 0.000 0.000 0.208 55 D C 2.021 178.305 176.300 -0.027 0.000 0.966 55 D CA 0.609 54.598 54.000 -0.017 0.000 0.864 55 D CB -0.391 40.397 40.800 -0.020 0.000 0.933 55 D HN 0.044 nan 8.370 nan 0.000 0.499 56 V N 1.943 121.840 119.914 -0.029 0.000 2.270 56 V HA -0.255 3.865 4.120 0.000 0.000 0.245 56 V C 2.500 178.559 176.094 -0.059 0.000 1.043 56 V CA 2.006 64.283 62.300 -0.039 0.000 1.014 56 V CB -0.482 31.323 31.823 -0.030 0.000 0.645 56 V HN 0.322 nan 8.190 nan 0.000 0.447 57 K N 0.384 120.731 120.400 -0.088 0.000 2.148 57 K HA -0.156 4.164 4.320 0.000 0.000 0.204 57 K C 2.197 178.745 176.600 -0.086 0.000 1.050 57 K CA 1.335 57.530 56.287 -0.153 0.000 0.942 57 K CB -0.376 31.949 32.500 -0.292 0.000 0.724 57 K HN 0.298 nan 8.250 nan 0.000 0.446 58 R N 1.032 121.502 120.500 -0.050 0.000 2.083 58 R HA -0.125 4.215 4.340 0.000 0.000 0.237 58 R C 1.755 178.044 176.300 -0.019 0.000 1.137 58 R CA 1.966 58.050 56.100 -0.027 0.000 0.951 58 R CB -0.339 29.951 30.300 -0.017 0.000 0.851 58 R HN 0.326 nan 8.270 nan 0.000 0.434 59 D N 0.154 120.540 120.400 -0.023 0.000 2.178 59 D HA -0.099 4.541 4.640 0.000 0.000 0.202 59 D C 1.890 178.183 176.300 -0.012 0.000 0.974 59 D CA 1.143 55.133 54.000 -0.017 0.000 0.841 59 D CB -0.036 40.751 40.800 -0.022 0.000 0.953 59 D HN 0.189 nan 8.370 nan 0.000 0.478 60 M N -0.189 119.398 119.600 -0.021 0.000 2.086 60 M HA -0.097 4.383 4.480 0.000 0.000 0.261 60 M C 2.172 178.491 176.300 0.032 0.000 1.067 60 M CA 1.085 56.382 55.300 -0.005 0.000 1.116 60 M CB -0.137 32.445 32.600 -0.031 0.000 1.348 60 M HN -0.006 nan 8.290 nan 0.000 0.407 61 I N -0.249 120.341 120.570 0.033 0.000 2.226 61 I HA -0.326 3.844 4.170 0.000 0.000 0.245 61 I C 2.731 178.886 176.117 0.064 0.000 1.100 61 I CA 1.055 62.403 61.300 0.079 0.000 1.374 61 I CB -0.405 37.627 38.000 0.053 0.000 1.057 61 I HN 0.413 nan 8.210 nan 0.000 0.413 62 M N 0.600 120.220 119.600 0.032 0.000 2.086 62 M HA -0.196 4.285 4.480 0.000 0.000 0.261 62 M C 2.443 178.756 176.300 0.022 0.000 1.067 62 M CA 1.871 57.186 55.300 0.025 0.000 1.116 62 M CB -0.654 31.952 32.600 0.010 0.000 1.348 62 M HN 0.136 nan 8.290 nan 0.000 0.407 63 R N 0.424 120.930 120.500 0.010 0.000 2.081 63 R HA -0.050 4.291 4.340 0.000 0.000 0.235 63 R C 2.304 178.597 176.300 -0.012 0.000 1.131 63 R CA 1.169 57.264 56.100 -0.007 0.000 0.960 63 R CB -1.312 28.978 30.300 -0.017 0.000 0.856 63 R HN 0.476 nan 8.270 nan 0.000 0.436 64 L N 0.596 121.830 121.223 0.018 0.000 2.083 64 L HA -0.198 4.143 4.340 0.000 0.000 0.209 64 L C 2.081 178.989 176.870 0.064 0.000 1.083 64 L CA 1.616 56.475 54.840 0.032 0.000 0.752 64 L CB -0.471 41.623 42.059 0.057 0.000 0.899 64 L HN 0.166 nan 8.230 nan 0.000 0.433 65 D N -0.229 120.219 120.400 0.080 0.000 2.219 65 D HA -0.187 4.453 4.640 0.000 0.000 0.205 65 D C 2.011 178.361 176.300 0.084 0.000 0.970 65 D CA 0.997 55.064 54.000 0.112 0.000 0.851 65 D CB 0.240 41.102 40.800 0.104 0.000 0.943 65 D HN 0.316 nan 8.370 nan 0.000 0.488 66 E N -0.543 119.675 120.200 0.030 0.000 2.122 66 E HA -0.061 4.289 4.350 0.000 0.000 0.190 66 E C 2.275 178.846 176.600 -0.048 0.000 0.977 66 E CA 0.441 56.843 56.400 0.004 0.000 0.820 66 E CB 0.287 29.981 29.700 -0.011 0.000 0.770 66 E HN 0.193 nan 8.360 nan 0.000 0.462 67 V N 0.520 120.353 119.914 -0.134 0.000 2.358 67 V HA -0.202 3.919 4.120 0.000 0.000 0.246 67 V C 0.464 176.306 176.094 -0.420 0.000 1.047 67 V CA 1.429 63.522 62.300 -0.345 0.000 1.035 67 V CB -0.303 31.198 31.823 -0.537 0.000 0.658 67 V HN 0.219 nan 8.190 nan 0.000 0.452 68 Y N -0.271 120.025 120.300 -0.005 0.000 2.748 68 Y HA 0.478 5.028 4.550 0.000 0.000 0.359 68 Y C -2.527 173.395 175.900 0.038 0.000 1.030 68 Y CA -3.769 54.324 58.100 -0.012 0.000 1.169 68 Y CB -0.005 38.410 38.460 -0.075 0.000 1.127 68 Y HN 0.196 nan 8.280 nan 0.000 0.644 69 P HA -0.111 nan 4.420 nan 0.000 0.267 69 P C 0.946 178.367 177.300 0.202 0.000 1.200 69 P CA -0.014 63.206 63.100 0.199 0.000 0.772 69 P CB 0.978 32.782 31.700 0.174 0.000 0.855 70 W N 3.116 124.422 121.300 0.009 0.000 2.379 70 W HA -0.087 4.573 4.660 0.001 0.000 0.307 70 W C -0.007 176.389 176.519 -0.204 0.000 1.200 70 W CA 1.431 58.696 57.345 -0.134 0.000 1.297 70 W CB -0.082 29.221 29.460 -0.262 0.000 1.140 70 W HN 0.383 nan 8.180 nan 0.000 0.507 71 H N -0.171 119.054 119.070 0.258 0.000 2.517 71 H HA 0.234 4.790 4.556 0.000 0.000 0.317 71 H C -0.794 174.610 175.328 0.127 0.000 1.080 71 H CA 0.256 56.401 56.048 0.160 0.000 1.301 71 H CB 0.937 30.802 29.762 0.172 0.000 1.425 71 H HN -0.032 nan 8.280 nan 0.000 0.471 72 H N 2.806 121.935 119.070 0.099 0.000 2.966 72 H HA 0.030 4.586 4.556 0.000 0.000 0.347 72 H C 0.749 176.103 175.328 0.043 0.000 1.048 72 H CA -0.371 55.711 56.048 0.056 0.000 1.295 72 H CB 1.409 31.180 29.762 0.014 0.000 1.744 72 H HN 0.838 nan 8.280 nan 0.000 0.513 73 E N 2.565 122.795 120.200 0.051 0.000 2.265 73 E HA -0.154 4.196 4.350 0.000 0.000 0.196 73 E C -0.007 176.703 176.600 0.183 0.000 0.996 73 E CA 1.046 57.501 56.400 0.092 0.000 0.832 73 E CB 0.260 29.962 29.700 0.004 0.000 0.756 73 E HN 0.313 nan 8.360 nan 0.000 0.491 74 N N 1.003 119.946 118.700 0.406 0.000 2.280 74 N HA 0.013 4.753 4.740 0.000 0.000 0.192 74 N C -0.609 174.943 175.510 0.070 0.000 1.109 74 N CA 0.198 53.371 53.050 0.206 0.000 0.855 74 N CB 0.170 38.773 38.487 0.194 0.000 0.974 74 N HN 0.145 nan 8.380 nan 0.000 0.482 75 D N 0.571 121.013 120.400 0.071 0.000 2.458 75 D HA 0.064 4.704 4.640 0.000 0.000 0.243 75 D C 1.163 177.468 176.300 0.008 0.000 1.146 75 D CA 0.311 54.302 54.000 -0.014 0.000 0.877 75 D CB 1.087 41.873 40.800 -0.023 0.000 1.176 75 D HN 0.103 nan 8.370 nan 0.000 0.461 76 R N 0.817 121.316 120.500 -0.000 0.000 2.282 76 R HA -0.009 4.331 4.340 0.000 0.000 0.195 76 R C 0.317 176.639 176.300 0.036 0.000 0.909 76 R CA -0.251 55.855 56.100 0.011 0.000 1.039 76 R CB 0.087 30.388 30.300 0.001 0.000 1.015 76 R HN 0.426 nan 8.270 nan 0.000 0.513 77 H N 1.250 120.274 119.070 -0.076 0.000 3.086 77 H HA 0.064 4.621 4.556 0.000 0.000 0.265 77 H C 1.170 176.468 175.328 -0.050 0.000 1.092 77 H CA -0.033 55.967 56.048 -0.079 0.000 1.487 77 H CB 0.593 30.281 29.762 -0.124 0.000 1.514 77 H HN -0.131 nan 8.280 nan 0.000 0.497 78 M N 3.131 122.584 119.600 -0.246 0.000 2.394 78 M HA -0.091 4.389 4.480 0.000 0.000 0.264 78 M C 1.968 178.108 176.300 -0.266 0.000 1.073 78 M CA 0.927 56.113 55.300 -0.189 0.000 1.111 78 M CB -0.576 31.970 32.600 -0.090 0.000 1.401 78 M HN 0.797 nan 8.290 nan 0.000 0.448 79 E N 0.107 119.995 120.200 -0.519 0.000 2.209 79 E HA -0.142 4.208 4.350 0.000 0.000 0.196 79 E C 1.246 177.723 176.600 -0.205 0.000 0.993 79 E CA 1.226 57.419 56.400 -0.345 0.000 0.819 79 E CB 0.055 29.539 29.700 -0.360 0.000 0.745 79 E HN 0.621 nan 8.360 nan 0.000 0.477 80 G N 1.030 109.659 108.800 -0.286 0.000 2.176 80 G HA2 -0.264 3.697 3.960 0.000 0.000 0.232 80 G HA3 -0.264 3.697 3.960 0.000 0.000 0.232 80 G C 0.336 175.023 174.900 -0.356 0.000 0.986 80 G CA 0.362 45.361 45.100 -0.168 0.000 0.643 80 G HN 0.442 nan 8.290 nan 0.000 0.522 81 N N 0.409 118.974 118.700 -0.224 0.000 2.321 81 N HA 0.212 4.952 4.740 0.000 0.000 0.242 81 N C 1.237 176.599 175.510 -0.247 0.000 1.141 81 N CA 0.804 53.602 53.050 -0.419 0.000 0.864 81 N CB -0.275 38.240 38.487 0.046 0.000 1.100 81 N HN 0.117 nan 8.380 nan 0.000 0.510 82 T N 0.649 115.123 114.554 -0.134 0.000 2.649 82 T HA -0.236 4.114 4.350 0.000 0.000 0.268 82 T C 1.854 176.405 174.700 -0.249 0.000 1.036 82 T CA 2.323 64.375 62.100 -0.080 0.000 1.157 82 T CB -0.438 68.349 68.868 -0.135 0.000 0.861 82 T HN 0.583 nan 8.240 nan 0.000 0.445 83 A N 1.141 123.679 122.820 -0.471 0.000 1.940 83 A HA 0.060 4.380 4.320 0.000 0.000 0.219 83 A C 2.623 180.027 177.584 -0.301 0.000 1.176 83 A CA 2.044 53.874 52.037 -0.345 0.000 0.631 83 A CB -1.043 17.816 19.000 -0.235 0.000 0.814 83 A HN 0.559 nan 8.150 nan 0.000 0.446 84 A N -1.146 121.523 122.820 -0.252 0.000 1.933 84 A HA -0.176 4.144 4.320 0.000 0.000 0.218 84 A C 2.026 179.469 177.584 -0.234 0.000 1.175 84 A CA 1.488 53.461 52.037 -0.108 0.000 0.628 84 A CB -0.904 18.133 19.000 0.061 0.000 0.814 84 A HN 0.684 nan 8.150 nan 0.000 0.444 85 H N -0.580 118.385 119.070 -0.175 0.000 2.353 85 H HA -0.077 4.479 4.556 0.000 0.000 0.300 85 H C 2.055 177.210 175.328 -0.288 0.000 1.090 85 H CA 1.539 57.475 56.048 -0.187 0.000 1.327 85 H CB -0.252 29.383 29.762 -0.213 0.000 1.383 85 H HN 0.264 nan 8.280 nan 0.000 0.508 86 L N 1.155 122.174 121.223 -0.340 0.000 2.056 86 L HA -0.149 4.191 4.340 0.000 0.000 0.207 86 L C 2.306 178.760 176.870 -0.694 0.000 1.078 86 L CA 1.429 55.881 54.840 -0.646 0.000 0.749 86 L CB -0.708 40.598 42.059 -1.256 0.000 0.901 86 L HN 0.224 nan 8.230 nan 0.000 0.433 87 K N -0.956 119.014 120.400 -0.717 0.000 2.097 87 K HA -0.135 4.185 4.320 0.000 0.000 0.206 87 K C 1.993 178.315 176.600 -0.463 0.000 1.049 87 K CA 1.701 57.533 56.287 -0.757 0.000 0.933 87 K CB -0.193 31.413 32.500 -1.490 0.000 0.717 87 K HN 0.280 nan 8.250 nan 0.000 0.442 88 T N 0.544 114.962 114.554 -0.227 0.000 2.708 88 T HA -0.109 4.241 4.350 0.000 0.000 0.266 88 T C 2.068 176.792 174.700 0.040 0.000 1.037 88 T CA 1.493 63.639 62.100 0.076 0.000 1.146 88 T CB -0.172 68.759 68.868 0.105 0.000 0.865 88 T HN 0.116 nan 8.240 nan 0.000 0.435 89 S N 0.619 116.298 115.700 -0.035 0.000 2.423 89 S HA -0.071 4.399 4.470 0.000 0.000 0.231 89 S C 2.304 176.905 174.600 0.001 0.000 1.014 89 S CA 1.042 59.237 58.200 -0.009 0.000 0.965 89 S CB -0.402 62.770 63.200 -0.046 0.000 0.785 89 S HN 0.525 nan 8.310 nan 0.000 0.495 90 T N 1.742 116.277 114.554 -0.033 0.000 2.812 90 T HA -0.051 4.299 4.350 0.000 0.000 0.264 90 T C 2.100 176.832 174.700 0.053 0.000 1.042 90 T CA 1.474 63.590 62.100 0.027 0.000 1.140 90 T CB -0.302 68.611 68.868 0.076 0.000 0.870 90 T HN 0.448 nan 8.240 nan 0.000 0.445 91 V N -0.841 119.114 119.914 0.068 0.000 2.719 91 V HA 0.492 4.612 4.120 0.000 0.000 0.252 91 V C 1.058 177.195 176.094 0.073 0.000 1.065 91 V CA 0.617 62.973 62.300 0.093 0.000 1.086 91 V CB -1.339 30.579 31.823 0.158 0.000 0.700 91 V HN 0.632 nan 8.190 nan 0.000 0.467 92 G N 0.748 109.598 108.800 0.083 0.000 2.674 92 G HA2 -0.112 3.849 3.960 0.000 0.000 0.686 92 G HA3 -0.112 3.849 3.960 0.000 0.000 0.686 92 G C 0.091 175.042 174.900 0.086 0.000 1.195 92 G CA 0.103 45.255 45.100 0.086 0.000 0.776 92 G HN 1.143 nan 8.290 nan 0.000 0.654 93 H N 0.056 119.144 119.070 0.030 0.000 2.535 93 H HA 0.572 5.129 4.556 0.000 0.000 0.273 93 H C 0.762 176.112 175.328 0.036 0.000 0.983 93 H CA 1.512 57.579 56.048 0.031 0.000 1.238 93 H CB 0.290 30.076 29.762 0.040 0.000 1.412 93 H HN 1.695 nan 8.280 nan 0.000 0.562 94 A N 0.963 123.376 122.820 -0.679 0.000 2.572 94 A HA 0.573 4.894 4.320 0.000 0.000 0.295 94 A C -1.259 176.188 177.584 -0.229 0.000 1.072 94 A CA -0.900 50.850 52.037 -0.478 0.000 0.691 94 A CB 2.413 21.016 19.000 -0.661 0.000 1.291 94 A HN 0.202 nan 8.150 nan 0.000 0.404 95 Q N 0.359 120.086 119.800 -0.121 0.000 2.397 95 Q HA 0.587 4.928 4.340 0.000 0.000 0.275 95 Q C -1.241 174.743 176.000 -0.026 0.000 1.090 95 Q CA -0.396 55.372 55.803 -0.059 0.000 0.809 95 Q CB 2.262 30.977 28.738 -0.039 0.000 1.362 95 Q HN 0.699 nan 8.270 nan 0.000 0.431 96 T N 2.590 117.139 114.554 -0.009 0.000 2.771 96 T HA 0.671 5.021 4.350 0.000 0.000 0.281 96 T C -0.036 174.669 174.700 0.010 0.000 0.982 96 T CA -0.426 61.680 62.100 0.009 0.000 0.978 96 T CB 0.476 69.353 68.868 0.014 0.000 0.930 96 T HN 0.255 nan 8.240 nan 0.000 0.447 97 L N 3.415 124.647 121.223 0.015 0.000 2.354 97 L HA 0.645 4.985 4.340 0.000 0.000 0.269 97 L C -0.314 176.562 176.870 0.011 0.000 1.005 97 L CA -1.227 53.619 54.840 0.010 0.000 0.819 97 L CB 1.798 43.861 42.059 0.006 0.000 1.311 97 L HN 0.489 nan 8.230 nan 0.000 0.423 98 I N 2.674 123.246 120.570 0.004 0.000 2.428 98 I HA 0.320 4.490 4.170 0.000 0.000 0.289 98 I C -0.284 175.829 176.117 -0.007 0.000 1.019 98 I CA -0.213 61.087 61.300 0.000 0.000 1.351 98 I CB 1.318 39.317 38.000 -0.002 0.000 1.412 98 I HN 0.365 nan 8.210 nan 0.000 0.513 99 I N 4.868 125.431 120.570 -0.012 0.000 2.354 99 I HA 0.325 4.496 4.170 0.000 0.000 0.292 99 I C -0.047 176.053 176.117 -0.027 0.000 0.989 99 I CA -0.135 61.151 61.300 -0.024 0.000 1.188 99 I CB 1.677 39.656 38.000 -0.036 0.000 1.342 99 I HN 0.476 nan 8.210 nan 0.000 0.457 100 S N 5.430 121.112 115.700 -0.029 0.000 2.614 100 S HA 0.299 4.769 4.470 0.000 0.000 0.288 100 S C -0.216 174.364 174.600 -0.033 0.000 1.137 100 S CA -0.435 57.747 58.200 -0.029 0.000 0.992 100 S CB 0.798 63.984 63.200 -0.023 0.000 1.026 100 S HN 0.673 nan 8.310 nan 0.000 0.486 101 E N 2.656 122.835 120.200 -0.035 0.000 2.440 101 E HA -0.228 4.122 4.350 0.000 0.000 0.246 101 E C 0.848 177.423 176.600 -0.042 0.000 1.165 101 E CA 1.173 57.551 56.400 -0.037 0.000 0.726 101 E CB -1.989 27.692 29.700 -0.031 0.000 1.271 101 E HN 1.678 nan 8.360 nan 0.000 0.397 102 G N -0.364 108.406 108.800 -0.051 0.000 2.155 102 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 102 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 102 G C 0.206 175.078 174.900 -0.047 0.000 0.983 102 G CA 0.826 45.892 45.100 -0.058 0.000 0.676 102 G HN 0.218 nan 8.290 nan 0.000 0.528 103 R N -0.779 119.698 120.500 -0.040 0.000 2.803 103 R HA 0.628 4.968 4.340 0.000 0.000 0.276 103 R C 0.431 176.713 176.300 -0.031 0.000 0.978 103 R CA -1.058 55.021 56.100 -0.034 0.000 0.939 103 R CB 1.004 31.282 30.300 -0.035 0.000 1.179 103 R HN 0.185 nan 8.270 nan 0.000 0.472 104 L N 1.303 122.510 121.223 -0.027 0.000 2.416 104 L HA 0.176 4.516 4.340 0.000 0.000 0.272 104 L C 0.312 177.165 176.870 -0.027 0.000 1.161 104 L CA -0.504 54.321 54.840 -0.024 0.000 0.845 104 L CB 0.680 42.725 42.059 -0.024 0.000 1.119 104 L HN 0.159 nan 8.230 nan 0.000 0.464 105 V N 6.061 125.962 119.914 -0.022 0.000 2.352 105 V HA 0.209 4.329 4.120 0.000 0.000 0.253 105 V C 0.216 176.297 176.094 -0.020 0.000 1.083 105 V CA 0.191 62.478 62.300 -0.022 0.000 0.993 105 V CB -0.207 31.607 31.823 -0.015 0.000 1.111 105 V HN 0.442 nan 8.190 nan 0.000 0.490 106 L N 3.832 125.037 121.223 -0.030 0.000 2.431 106 L HA 0.689 5.029 4.340 0.000 0.000 0.266 106 L C 0.874 177.718 176.870 -0.043 0.000 0.978 106 L CA -0.556 54.267 54.840 -0.029 0.000 0.822 106 L CB 2.060 44.097 42.059 -0.037 0.000 1.310 106 L HN 0.618 nan 8.230 nan 0.000 0.409 107 G N 0.421 109.204 108.800 -0.028 0.000 2.684 107 G HA2 0.176 4.136 3.960 0.000 0.000 0.255 107 G HA3 0.176 4.136 3.960 0.000 0.000 0.255 107 G C 0.818 175.638 174.900 -0.133 0.000 1.219 107 G CA -0.039 45.030 45.100 -0.052 0.000 0.901 107 G HN 0.681 nan 8.290 nan 0.000 0.548 108 T N 0.036 114.422 114.554 -0.280 0.000 2.685 108 T HA -0.168 4.182 4.350 0.000 0.000 0.268 108 T C 1.246 175.571 174.700 -0.625 0.000 1.034 108 T CA 2.036 63.765 62.100 -0.618 0.000 1.149 108 T CB -0.212 68.033 68.868 -1.039 0.000 0.860 108 T HN 0.618 nan 8.240 nan 0.000 0.449 109 W N 1.358 122.665 121.300 0.012 0.000 3.102 109 W HA 0.417 5.078 4.660 0.000 0.000 0.401 109 W C 0.393 176.929 176.519 0.028 0.000 1.070 109 W CA -0.830 56.528 57.345 0.020 0.000 1.921 109 W CB -0.054 29.422 29.460 0.026 0.000 1.118 109 W HN 0.048 nan 8.180 nan 0.000 0.647 110 Q N 1.128 121.006 119.800 0.130 0.000 2.296 110 Q HA 0.532 4.872 4.340 0.000 0.000 0.257 110 Q C 0.382 176.400 176.000 0.029 0.000 0.942 110 Q CA -0.248 55.613 55.803 0.098 0.000 0.939 110 Q CB 1.546 30.319 28.738 0.057 0.000 1.198 110 Q HN 0.186 nan 8.270 nan 0.000 0.429 111 G N 0.949 109.758 108.800 0.015 0.000 2.569 111 G HA2 0.564 4.524 3.960 0.000 0.000 0.300 111 G HA3 0.564 4.524 3.960 0.000 0.000 0.300 111 G C -1.055 173.718 174.900 -0.211 0.000 1.269 111 G CA -0.451 44.558 45.100 -0.152 0.000 0.959 111 G HN 0.415 nan 8.290 nan 0.000 0.478 112 V N 0.610 120.345 119.914 -0.299 0.000 2.439 112 V HA 0.436 4.556 4.120 0.000 0.000 0.282 112 V C -1.067 174.780 176.094 -0.412 0.000 1.039 112 V CA -0.528 61.626 62.300 -0.242 0.000 0.913 112 V CB 0.693 32.407 31.823 -0.183 0.000 0.983 112 V HN 0.578 nan 8.190 nan 0.000 0.460 113 Y N 3.358 123.603 120.300 -0.091 0.000 2.376 113 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 113 Y C -0.315 175.512 175.900 -0.122 0.000 0.965 113 Y CA -0.926 57.121 58.100 -0.087 0.000 1.078 113 Y CB 1.878 40.300 38.460 -0.063 0.000 1.193 113 Y HN 0.631 nan 8.280 nan 0.000 0.452 114 F N 3.510 123.395 119.950 -0.109 0.000 2.444 114 F HA 0.396 4.923 4.527 0.000 0.000 0.360 114 F C -0.484 175.243 175.800 -0.121 0.000 1.106 114 F CA -0.739 57.166 58.000 -0.160 0.000 1.170 114 F CB 0.201 39.082 39.000 -0.199 0.000 1.113 114 F HN 0.460 nan 8.300 nan 0.000 0.521 115 C N 6.213 125.146 119.300 -0.613 0.000 2.176 115 C HA 0.292 4.752 4.460 0.000 0.000 0.329 115 C C 0.025 174.369 174.990 -1.077 0.000 1.113 115 C CA -0.765 57.809 59.018 -0.741 0.000 1.562 115 C CB -0.826 26.481 27.740 -0.721 0.000 2.040 115 C HN 0.744 nan 8.230 nan 0.000 0.460 116 E N 1.283 121.104 120.200 -0.632 0.000 2.259 116 E HA 0.333 4.683 4.350 0.000 0.000 0.281 116 E C -0.400 175.898 176.600 -0.503 0.000 1.037 116 E CA -0.107 56.064 56.400 -0.382 0.000 0.854 116 E CB 0.246 29.944 29.700 -0.003 0.000 1.051 116 E HN 0.562 nan 8.360 nan 0.000 0.409 117 F N 2.339 122.283 119.950 -0.009 0.000 2.746 117 F HA 0.283 4.811 4.527 0.000 0.000 0.320 117 F C 0.457 176.325 175.800 0.114 0.000 1.097 117 F CA -0.410 57.617 58.000 0.045 0.000 1.195 117 F CB 0.745 39.765 39.000 0.033 0.000 1.056 117 F HN 0.462 nan 8.300 nan 0.000 0.562 118 D N -0.137 120.376 120.400 0.189 0.000 2.865 118 D HA 0.258 4.898 4.640 0.000 0.000 0.347 118 D C 0.659 177.000 176.300 0.068 0.000 1.498 118 D CA 0.120 54.229 54.000 0.182 0.000 0.787 118 D CB -0.024 40.895 40.800 0.199 0.000 1.190 118 D HN 0.124 nan 8.370 nan 0.000 0.445 119 G N 0.581 109.394 108.800 0.022 0.000 2.525 119 G HA2 0.479 4.439 3.960 0.000 0.000 0.287 119 G HA3 0.479 4.439 3.960 0.000 0.000 0.287 119 G C -2.397 172.487 174.900 -0.026 0.000 1.350 119 G CA -1.082 44.018 45.100 -0.001 0.000 1.039 119 G HN 0.074 nan 8.290 nan 0.000 0.513 120 P HA 0.342 nan 4.420 nan 0.000 0.280 120 P C -0.850 176.446 177.300 -0.007 0.000 1.244 120 P CA -0.094 62.999 63.100 -0.012 0.000 0.784 120 P CB 1.319 33.011 31.700 -0.014 0.000 0.913 121 R N 0.478 120.972 120.500 -0.009 0.000 2.725 121 R HA 0.517 4.857 4.340 0.000 0.000 0.277 121 R C -0.010 176.276 176.300 -0.024 0.000 0.987 121 R CA -0.692 55.398 56.100 -0.017 0.000 0.901 121 R CB 1.967 32.248 30.300 -0.031 0.000 1.207 121 R HN 0.448 nan 8.270 nan 0.000 0.463 122 T N -1.084 113.456 114.554 -0.022 0.000 2.922 122 T HA 0.237 4.587 4.350 0.000 0.000 0.285 122 T C 0.240 174.912 174.700 -0.046 0.000 1.005 122 T CA -0.732 61.354 62.100 -0.024 0.000 1.061 122 T CB 0.608 69.469 68.868 -0.011 0.000 1.007 122 T HN 0.767 nan 8.240 nan 0.000 0.502 123 N N 0.734 119.398 118.700 -0.060 0.000 2.714 123 N HA -0.169 4.571 4.740 0.000 0.000 0.252 123 N C -0.455 174.993 175.510 -0.103 0.000 1.014 123 N CA 0.054 53.016 53.050 -0.147 0.000 0.735 123 N CB -0.697 37.666 38.487 -0.207 0.000 0.924 123 N HN 0.459 nan 8.380 nan 0.000 0.540 124 R N 1.234 121.686 120.500 -0.080 0.000 2.643 124 R HA 0.298 4.638 4.340 0.000 0.000 0.270 124 R C 0.530 176.878 176.300 0.080 0.000 1.061 124 R CA 0.512 56.600 56.100 -0.019 0.000 1.107 124 R CB 0.427 30.647 30.300 -0.134 0.000 0.999 124 R HN 0.308 nan 8.270 nan 0.000 0.460 125 K N 1.857 122.531 120.400 0.456 0.000 2.469 125 K HA 0.474 4.795 4.320 0.000 0.000 0.254 125 K C -0.868 175.982 176.600 0.416 0.000 0.939 125 K CA -0.666 55.753 56.287 0.221 0.000 0.812 125 K CB 2.053 34.594 32.500 0.068 0.000 1.301 125 K HN 0.453 nan 8.250 nan 0.000 0.433 126 F N -1.127 118.953 119.950 0.218 0.000 2.629 126 F HA 0.750 5.278 4.527 0.000 0.000 0.316 126 F C -0.730 175.208 175.800 0.230 0.000 1.081 126 F CA -1.363 56.787 58.000 0.250 0.000 0.954 126 F CB 0.828 40.011 39.000 0.305 0.000 1.337 126 F HN 0.214 nan 8.300 nan 0.000 0.474 127 V N -0.133 119.987 119.914 0.343 0.000 2.715 127 V HA 0.897 5.017 4.120 0.000 0.000 0.310 127 V C -1.258 175.047 176.094 0.352 0.000 1.054 127 V CA -1.046 61.394 62.300 0.233 0.000 0.928 127 V CB 1.373 33.274 31.823 0.131 0.000 1.007 127 V HN 0.854 nan 8.190 nan 0.000 0.437 128 V N 3.267 123.373 119.914 0.320 0.000 2.444 128 V HA 0.614 4.734 4.120 0.000 0.000 0.294 128 V C -0.212 176.087 176.094 0.342 0.000 1.022 128 V CA -0.532 61.978 62.300 0.351 0.000 0.850 128 V CB 1.491 33.585 31.823 0.452 0.000 0.992 128 V HN 1.077 nan 8.190 nan 0.000 0.426 129 K N 5.558 126.137 120.400 0.298 0.000 2.274 129 K HA 0.696 5.016 4.320 0.000 0.000 0.262 129 K C -1.255 175.513 176.600 0.279 0.000 0.961 129 K CA -0.276 56.190 56.287 0.297 0.000 0.833 129 K CB 1.134 33.756 32.500 0.203 0.000 1.102 129 K HN 0.629 nan 8.250 nan 0.000 0.436 130 L N 5.380 126.789 121.223 0.310 0.000 2.317 130 L HA 0.531 4.872 4.340 0.000 0.000 0.281 130 L C -0.544 176.417 176.870 0.151 0.000 1.024 130 L CA -1.053 53.888 54.840 0.168 0.000 0.810 130 L CB 1.136 43.211 42.059 0.026 0.000 1.240 130 L HN 0.463 nan 8.230 nan 0.000 0.427 131 L N 2.256 123.533 121.223 0.090 0.000 2.333 131 L HA 0.467 4.807 4.340 0.000 0.000 0.280 131 L C 0.147 177.037 176.870 0.032 0.000 1.004 131 L CA -0.213 54.676 54.840 0.083 0.000 0.820 131 L CB 2.108 44.211 42.059 0.073 0.000 1.247 131 L HN 0.562 nan 8.230 nan 0.000 0.416 132 T N 0.875 115.448 114.554 0.032 0.000 2.928 132 T HA 0.234 4.584 4.350 0.000 0.000 0.284 132 T C -0.074 174.630 174.700 0.008 0.000 1.008 132 T CA -0.615 61.479 62.100 -0.009 0.000 1.057 132 T CB 0.857 69.710 68.868 -0.025 0.000 1.018 132 T HN 0.466 nan 8.240 nan 0.000 0.493 133 D N 0.000 120.396 120.400 -0.006 0.000 6.856 133 D HA 0.000 4.640 4.640 0.000 0.000 0.175 133 D CA 0.000 54.000 54.000 0.000 0.000 0.868 133 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683