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 1ha7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.117 0.000 1.302 2 K N 3.642 123.980 120.400 -0.104 0.000 2.228 2 K HA 0.563 4.529 4.320 -0.589 0.000 0.284 2 K C -0.951 175.591 176.600 -0.096 0.000 1.088 2 K CA 0.527 56.761 56.287 -0.089 0.000 0.941 2 K CB 0.145 32.595 32.500 -0.084 0.000 1.158 2 K HN 0.756 nan 8.250 nan 0.000 0.438 3 T N 1.161 115.665 114.554 -0.084 0.000 2.894 3 T HA 0.308 4.305 4.350 -0.589 0.000 0.309 3 T C -2.357 172.294 174.700 -0.081 0.000 1.208 3 T CA -1.850 60.200 62.100 -0.083 0.000 1.016 3 T CB 1.710 70.525 68.868 -0.089 0.000 1.192 3 T HN 0.107 nan 8.240 nan 0.000 0.491 4 P HA -0.117 nan 4.420 nan 0.000 0.213 4 P C 1.829 179.062 177.300 -0.112 0.000 1.176 4 P CA 1.226 64.264 63.100 -0.104 0.000 0.919 4 P CB -0.062 31.555 31.700 -0.139 0.000 0.791 5 L N -1.621 119.520 121.223 -0.138 0.000 2.012 5 L HA -0.205 3.782 4.340 -0.589 0.000 0.210 5 L C 2.389 179.213 176.870 -0.077 0.000 1.073 5 L CA 2.154 56.925 54.840 -0.115 0.000 0.748 5 L CB -1.804 40.188 42.059 -0.111 0.000 0.891 5 L HN 0.081 nan 8.230 nan 0.000 0.431 6 T N -0.819 113.692 114.554 -0.072 0.000 2.746 6 T HA -0.161 3.836 4.350 -0.589 0.000 0.267 6 T C 1.798 176.463 174.700 -0.058 0.000 1.039 6 T CA 1.255 63.319 62.100 -0.061 0.000 1.142 6 T CB -0.122 68.707 68.868 -0.065 0.000 0.866 6 T HN 0.379 nan 8.240 nan 0.000 0.444 7 E N 0.900 121.064 120.200 -0.060 0.000 2.107 7 E HA -0.016 3.981 4.350 -0.589 0.000 0.191 7 E C 2.623 179.195 176.600 -0.046 0.000 0.982 7 E CA 0.855 57.224 56.400 -0.050 0.000 0.809 7 E CB -0.193 29.479 29.700 -0.048 0.000 0.756 7 E HN 0.467 nan 8.360 nan 0.000 0.459 8 A N 1.210 123.999 122.820 -0.053 0.000 1.883 8 A HA -0.163 3.804 4.320 -0.589 0.000 0.217 8 A C 2.536 180.095 177.584 -0.043 0.000 1.186 8 A CA 1.394 53.403 52.037 -0.048 0.000 0.624 8 A CB -0.742 18.222 19.000 -0.059 0.000 0.822 8 A HN 0.111 nan 8.150 nan 0.000 0.444 9 V N -0.212 119.674 119.914 -0.047 0.000 2.358 9 V HA -0.202 3.564 4.120 -0.589 0.000 0.246 9 V C 2.794 178.860 176.094 -0.047 0.000 1.047 9 V CA 2.235 64.507 62.300 -0.047 0.000 1.035 9 V CB -0.823 30.972 31.823 -0.048 0.000 0.658 9 V HN 0.564 nan 8.190 nan 0.000 0.452 10 S N -0.015 115.658 115.700 -0.045 0.000 2.359 10 S HA -0.214 3.903 4.470 -0.589 0.000 0.224 10 S C 1.937 176.515 174.600 -0.036 0.000 1.035 10 S CA 1.938 60.114 58.200 -0.041 0.000 1.018 10 S CB -0.423 62.753 63.200 -0.040 0.000 0.876 10 S HN 0.477 nan 8.310 nan 0.000 0.448 11 I N 1.926 122.477 120.570 -0.032 0.000 2.226 11 I HA -0.120 3.697 4.170 -0.589 0.000 0.245 11 I C 2.290 178.392 176.117 -0.024 0.000 1.100 11 I CA 1.127 62.411 61.300 -0.025 0.000 1.374 11 I CB -0.930 37.057 38.000 -0.021 0.000 1.057 11 I HN 0.202 nan 8.210 nan 0.000 0.413 12 A N -0.278 122.526 122.820 -0.028 0.000 1.877 12 A HA -0.283 3.684 4.320 -0.589 0.000 0.216 12 A C 2.167 179.726 177.584 -0.041 0.000 1.186 12 A CA 2.161 54.182 52.037 -0.027 0.000 0.620 12 A CB -1.144 17.838 19.000 -0.030 0.000 0.822 12 A HN 0.524 nan 8.150 nan 0.000 0.443 13 D N 0.129 120.497 120.400 -0.054 0.000 2.104 13 D HA -0.163 4.123 4.640 -0.589 0.000 0.194 13 D C 2.309 178.582 176.300 -0.045 0.000 0.994 13 D CA 2.168 56.130 54.000 -0.063 0.000 0.830 13 D CB -0.199 40.563 40.800 -0.064 0.000 0.959 13 D HN 0.474 nan 8.370 nan 0.000 0.452 14 S N -0.765 114.914 115.700 -0.035 0.000 2.440 14 S HA -0.197 3.919 4.470 -0.589 0.000 0.238 14 S C 1.731 176.319 174.600 -0.020 0.000 1.010 14 S CA 0.953 59.137 58.200 -0.026 0.000 0.972 14 S CB -0.442 62.745 63.200 -0.022 0.000 0.774 14 S HN 0.418 nan 8.310 nan 0.000 0.501 15 Q N 0.321 120.110 119.800 -0.019 0.000 2.356 15 Q HA 0.337 4.324 4.340 -0.589 0.000 0.205 15 Q C 1.289 177.285 176.000 -0.007 0.000 0.901 15 Q CA 0.186 55.984 55.803 -0.009 0.000 0.938 15 Q CB 0.140 28.877 28.738 -0.002 0.000 1.081 15 Q HN 0.739 nan 8.270 nan 0.000 0.517 16 G N 2.461 111.248 108.800 -0.023 0.000 2.179 16 G HA2 -0.334 3.273 3.960 -0.589 0.000 0.257 16 G HA3 -0.334 3.273 3.960 -0.589 0.000 0.257 16 G C -0.059 174.834 174.900 -0.013 0.000 1.010 16 G CA 0.656 45.740 45.100 -0.028 0.000 0.736 16 G HN 0.389 nan 8.290 nan 0.000 0.513 17 R N -1.495 119.002 120.500 -0.006 0.000 2.873 17 R HA 0.805 4.792 4.340 -0.589 0.000 0.264 17 R C -0.172 176.148 176.300 0.033 0.000 1.026 17 R CA -1.167 54.971 56.100 0.062 0.000 1.002 17 R CB 1.034 31.384 30.300 0.083 0.000 1.174 17 R HN -0.026 nan 8.270 nan 0.000 0.488 18 F N 0.708 120.652 119.950 -0.011 0.000 2.435 18 F HA 0.213 4.388 4.527 -0.587 0.000 0.316 18 F C 0.872 176.662 175.800 -0.016 0.000 1.220 18 F CA -0.367 57.625 58.000 -0.013 0.000 1.241 18 F CB 0.397 39.390 39.000 -0.011 0.000 1.234 18 F HN 0.204 nan 8.300 nan 0.000 0.569 19 L N 1.456 122.778 121.223 0.165 0.000 2.426 19 L HA 0.283 4.270 4.340 -0.589 0.000 0.271 19 L C 0.340 177.261 176.870 0.085 0.000 1.169 19 L CA -0.096 54.791 54.840 0.078 0.000 0.836 19 L CB 0.591 42.674 42.059 0.040 0.000 1.112 19 L HN 0.766 nan 8.230 nan 0.000 0.465 20 S N -0.619 115.106 115.700 0.042 0.000 2.841 20 S HA 0.301 4.417 4.470 -0.589 0.000 0.318 20 S C 0.961 175.563 174.600 0.003 0.000 1.127 20 S CA -0.064 58.153 58.200 0.028 0.000 0.883 20 S CB 1.224 64.442 63.200 0.030 0.000 1.271 20 S HN 0.638 nan 8.310 nan 0.000 0.567 21 S N 0.352 116.056 115.700 0.007 0.000 2.402 21 S HA -0.158 3.959 4.470 -0.589 0.000 0.233 21 S C 1.646 176.247 174.600 0.001 0.000 1.030 21 S CA 1.978 60.183 58.200 0.007 0.000 1.003 21 S CB -1.687 61.532 63.200 0.031 0.000 0.813 21 S HN 0.746 nan 8.310 nan 0.000 0.477 22 T N 2.466 117.023 114.554 0.005 0.000 2.643 22 T HA -0.082 3.915 4.350 -0.589 0.000 0.264 22 T C 1.715 176.404 174.700 -0.019 0.000 1.045 22 T CA 1.907 64.008 62.100 0.003 0.000 1.155 22 T CB -0.574 68.298 68.868 0.005 0.000 0.863 22 T HN 0.561 nan 8.240 nan 0.000 0.420 23 E N 0.671 120.854 120.200 -0.029 0.000 2.204 23 E HA 0.006 4.003 4.350 -0.589 0.000 0.195 23 E C 2.012 178.555 176.600 -0.095 0.000 0.990 23 E CA 0.569 56.940 56.400 -0.050 0.000 0.821 23 E CB -0.371 29.307 29.700 -0.037 0.000 0.750 23 E HN 0.508 nan 8.360 nan 0.000 0.477 24 I N 0.491 120.985 120.570 -0.126 0.000 2.353 24 I HA -0.277 3.540 4.170 -0.589 0.000 0.248 24 I C 2.110 177.991 176.117 -0.393 0.000 1.119 24 I CA 1.101 62.228 61.300 -0.288 0.000 1.417 24 I CB -0.167 37.649 38.000 -0.306 0.000 1.078 24 I HN 0.141 nan 8.210 nan 0.000 0.421 25 Q N 0.007 119.732 119.800 -0.125 0.000 2.167 25 Q HA -0.137 3.850 4.340 -0.589 0.000 0.202 25 Q C 2.382 178.417 176.000 0.059 0.000 0.970 25 Q CA 1.194 57.053 55.803 0.094 0.000 0.855 25 Q CB -0.034 28.787 28.738 0.138 0.000 0.911 25 Q HN 0.356 nan 8.270 nan 0.000 0.438 26 V N 0.899 120.799 119.914 -0.023 0.000 2.407 26 V HA -0.296 3.471 4.120 -0.589 0.000 0.248 26 V C 2.203 178.243 176.094 -0.090 0.000 1.055 26 V CA 1.890 64.165 62.300 -0.042 0.000 1.049 26 V CB -0.874 30.912 31.823 -0.061 0.000 0.662 26 V HN 0.407 nan 8.190 nan 0.000 0.455 27 A N -0.544 122.193 122.820 -0.138 0.000 1.897 27 A HA -0.127 3.840 4.320 -0.589 0.000 0.215 27 A C 2.021 179.580 177.584 -0.041 0.000 1.181 27 A CA 1.453 53.360 52.037 -0.218 0.000 0.620 27 A CB -0.649 18.286 19.000 -0.109 0.000 0.821 27 A HN 0.417 nan 8.150 nan 0.000 0.443 28 F N 0.674 120.680 119.950 0.093 0.000 2.091 28 F HA -0.110 4.063 4.527 -0.590 0.000 0.299 28 F C 2.670 178.512 175.800 0.070 0.000 1.103 28 F CA 0.825 58.912 58.000 0.144 0.000 1.228 28 F CB -1.298 37.757 39.000 0.091 0.000 0.984 28 F HN 0.262 nan 8.300 nan 0.000 0.477 29 G N -0.805 108.122 108.800 0.211 0.000 2.440 29 G HA2 -0.327 3.280 3.960 -0.589 0.000 0.218 29 G HA3 -0.327 3.280 3.960 -0.589 0.000 0.218 29 G C 1.785 176.698 174.900 0.022 0.000 1.154 29 G CA 1.084 46.240 45.100 0.093 0.000 0.767 29 G HN 0.216 nan 8.290 nan 0.000 0.552 30 R N 0.297 120.741 120.500 -0.093 0.000 2.073 30 R HA -0.002 3.984 4.340 -0.589 0.000 0.234 30 R C 2.204 178.414 176.300 -0.150 0.000 1.134 30 R CA 1.353 57.328 56.100 -0.208 0.000 0.952 30 R CB -1.065 28.968 30.300 -0.446 0.000 0.850 30 R HN 0.322 nan 8.270 nan 0.000 0.433 31 F N 1.294 121.291 119.950 0.080 0.000 2.234 31 F HA 0.010 4.182 4.527 -0.592 0.000 0.299 31 F C 2.476 178.317 175.800 0.069 0.000 1.087 31 F CA 1.298 59.345 58.000 0.078 0.000 1.340 31 F CB -0.634 38.429 39.000 0.104 0.000 1.031 31 F HN 0.099 nan 8.300 nan 0.000 0.500 32 R N 0.983 121.616 120.500 0.222 0.000 2.066 32 R HA -0.187 3.800 4.340 -0.589 0.000 0.232 32 R C 2.066 178.420 176.300 0.089 0.000 1.131 32 R CA 1.787 57.967 56.100 0.132 0.000 0.955 32 R CB -0.791 29.567 30.300 0.096 0.000 0.851 32 R HN 0.255 nan 8.270 nan 0.000 0.432 33 Q N 0.492 120.333 119.800 0.068 0.000 2.167 33 Q HA 0.057 4.044 4.340 -0.589 0.000 0.202 33 Q C 1.847 177.882 176.000 0.059 0.000 0.970 33 Q CA 1.881 57.711 55.803 0.046 0.000 0.855 33 Q CB -0.359 28.394 28.738 0.025 0.000 0.911 33 Q HN 0.437 nan 8.270 nan 0.000 0.438 34 A N 0.245 123.113 122.820 0.080 0.000 2.076 34 A HA -0.227 3.739 4.320 -0.589 0.000 0.220 34 A C 1.837 179.474 177.584 0.088 0.000 1.160 34 A CA 1.644 53.737 52.037 0.094 0.000 0.653 34 A CB -0.371 18.715 19.000 0.143 0.000 0.801 34 A HN 0.406 nan 8.150 nan 0.000 0.455 35 K N -0.269 120.181 120.400 0.083 0.000 2.057 35 K HA 0.029 3.996 4.320 -0.589 0.000 0.206 35 K C 2.253 178.880 176.600 0.046 0.000 1.050 35 K CA 1.205 57.530 56.287 0.063 0.000 0.935 35 K CB -0.267 32.267 32.500 0.057 0.000 0.715 35 K HN 0.423 nan 8.250 nan 0.000 0.439 36 A N 0.939 123.784 122.820 0.041 0.000 1.898 36 A HA 0.033 4.000 4.320 -0.589 0.000 0.214 36 A C 2.418 180.021 177.584 0.032 0.000 1.183 36 A CA 1.474 53.527 52.037 0.027 0.000 0.622 36 A CB -1.074 17.936 19.000 0.017 0.000 0.824 36 A HN 0.376 nan 8.150 nan 0.000 0.444 37 G N 0.113 108.941 108.800 0.047 0.000 2.421 37 G HA2 -0.179 3.428 3.960 -0.589 0.000 0.216 37 G HA3 -0.179 3.428 3.960 -0.589 0.000 0.216 37 G C 1.523 176.461 174.900 0.064 0.000 1.171 37 G CA 1.076 46.215 45.100 0.065 0.000 0.775 37 G HN 0.406 nan 8.290 nan 0.000 0.543 38 L N 0.120 121.381 121.223 0.062 0.000 2.141 38 L HA -0.020 3.966 4.340 -0.589 0.000 0.209 38 L C 2.901 179.799 176.870 0.047 0.000 1.094 38 L CA 0.855 55.731 54.840 0.060 0.000 0.763 38 L CB -0.348 41.749 42.059 0.062 0.000 0.908 38 L HN 0.157 nan 8.230 nan 0.000 0.437 39 E N 0.448 120.671 120.200 0.038 0.000 2.072 39 E HA -0.134 3.862 4.350 -0.589 0.000 0.190 39 E C 2.326 178.938 176.600 0.020 0.000 0.982 39 E CA 1.284 57.701 56.400 0.028 0.000 0.803 39 E CB -0.163 29.550 29.700 0.022 0.000 0.755 39 E HN 0.406 nan 8.360 nan 0.000 0.453 40 A N 1.520 124.349 122.820 0.015 0.000 1.940 40 A HA -0.122 3.844 4.320 -0.589 0.000 0.219 40 A C 2.410 180.001 177.584 0.012 0.000 1.176 40 A CA 2.090 54.125 52.037 -0.004 0.000 0.631 40 A CB -0.555 18.436 19.000 -0.014 0.000 0.814 40 A HN 0.262 nan 8.150 nan 0.000 0.446 41 A N -0.275 122.566 122.820 0.036 0.000 1.902 41 A HA -0.164 3.803 4.320 -0.589 0.000 0.217 41 A C 2.126 179.733 177.584 0.037 0.000 1.181 41 A CA 1.801 53.865 52.037 0.045 0.000 0.623 41 A CB -0.426 18.612 19.000 0.063 0.000 0.818 41 A HN 0.535 nan 8.150 nan 0.000 0.443 42 K N -0.407 120.014 120.400 0.036 0.000 2.026 42 K HA -0.100 3.867 4.320 -0.589 0.000 0.208 42 K C 2.372 178.989 176.600 0.028 0.000 1.048 42 K CA 1.170 57.476 56.287 0.033 0.000 0.929 42 K CB -0.345 32.173 32.500 0.030 0.000 0.713 42 K HN 0.448 nan 8.250 nan 0.000 0.439 43 A N 1.547 124.380 122.820 0.023 0.000 1.858 43 A HA -0.153 3.813 4.320 -0.589 0.000 0.216 43 A C 2.147 179.749 177.584 0.031 0.000 1.190 43 A CA 1.321 53.371 52.037 0.022 0.000 0.617 43 A CB -0.755 18.252 19.000 0.010 0.000 0.827 43 A HN 0.175 nan 8.150 nan 0.000 0.443 44 L N -0.598 120.642 121.223 0.028 0.000 2.079 44 L HA -0.182 3.804 4.340 -0.589 0.000 0.210 44 L C 2.773 179.670 176.870 0.044 0.000 1.081 44 L CA 1.738 56.605 54.840 0.045 0.000 0.752 44 L CB -0.872 41.213 42.059 0.042 0.000 0.896 44 L HN 0.383 nan 8.230 nan 0.000 0.433 45 T N -0.899 113.675 114.554 0.034 0.000 2.708 45 T HA -0.169 3.827 4.350 -0.589 0.000 0.266 45 T C 2.093 176.813 174.700 0.034 0.000 1.037 45 T CA 1.678 63.797 62.100 0.031 0.000 1.146 45 T CB -0.223 68.664 68.868 0.031 0.000 0.865 45 T HN 0.544 nan 8.240 nan 0.000 0.435 46 S N 1.018 116.738 115.700 0.034 0.000 2.423 46 S HA -0.000 4.116 4.470 -0.589 0.000 0.231 46 S C 1.769 176.391 174.600 0.037 0.000 1.014 46 S CA 0.936 59.155 58.200 0.032 0.000 0.965 46 S CB -0.249 62.968 63.200 0.029 0.000 0.785 46 S HN 0.436 nan 8.310 nan 0.000 0.495 47 K N 0.585 121.012 120.400 0.045 0.000 2.374 47 K HA 0.452 4.419 4.320 -0.589 0.000 0.196 47 K C 1.878 178.515 176.600 0.062 0.000 1.023 47 K CA 0.439 56.758 56.287 0.055 0.000 1.103 47 K CB -0.295 32.244 32.500 0.065 0.000 0.848 47 K HN 0.395 nan 8.250 nan 0.000 0.528 48 A N 1.924 124.776 122.820 0.053 0.000 1.859 48 A HA -0.260 3.707 4.320 -0.589 0.000 0.218 48 A C 1.567 179.179 177.584 0.047 0.000 1.209 48 A CA 2.192 54.260 52.037 0.052 0.000 0.639 48 A CB -0.661 18.362 19.000 0.038 0.000 0.835 48 A HN 0.416 nan 8.150 nan 0.000 0.450 49 D N -0.679 119.742 120.400 0.036 0.000 2.133 49 D HA -0.138 4.149 4.640 -0.589 0.000 0.195 49 D C 2.236 178.554 176.300 0.029 0.000 0.997 49 D CA 1.700 55.716 54.000 0.027 0.000 0.840 49 D CB -0.370 40.443 40.800 0.022 0.000 0.947 49 D HN 0.465 nan 8.370 nan 0.000 0.452 50 S N -0.203 115.524 115.700 0.045 0.000 2.371 50 S HA -0.046 4.071 4.470 -0.589 0.000 0.224 50 S C 2.177 176.832 174.600 0.092 0.000 1.029 50 S CA 0.365 58.599 58.200 0.058 0.000 0.978 50 S CB -0.150 63.089 63.200 0.065 0.000 0.833 50 S HN 0.160 nan 8.310 nan 0.000 0.466 51 L N 0.811 122.103 121.223 0.116 0.000 2.056 51 L HA -0.043 3.944 4.340 -0.589 0.000 0.207 51 L C 2.383 179.311 176.870 0.097 0.000 1.078 51 L CA 1.237 56.191 54.840 0.191 0.000 0.749 51 L CB -0.485 41.678 42.059 0.172 0.000 0.901 51 L HN 0.365 nan 8.230 nan 0.000 0.433 52 I N -0.465 120.129 120.570 0.039 0.000 2.142 52 I HA -0.300 3.517 4.170 -0.589 0.000 0.240 52 I C 2.847 178.905 176.117 -0.098 0.000 1.078 52 I CA 1.677 62.966 61.300 -0.018 0.000 1.343 52 I CB -0.404 37.596 38.000 0.001 0.000 1.046 52 I HN 0.344 nan 8.210 nan 0.000 0.405 53 S N 1.022 116.677 115.700 -0.074 0.000 2.368 53 S HA -0.108 4.008 4.470 -0.589 0.000 0.225 53 S C 2.193 176.674 174.600 -0.198 0.000 1.030 53 S CA 1.116 59.255 58.200 -0.101 0.000 0.999 53 S CB -1.321 61.853 63.200 -0.044 0.000 0.844 53 S HN 0.476 nan 8.310 nan 0.000 0.459 54 G N 1.370 110.047 108.800 -0.205 0.000 2.422 54 G HA2 0.069 3.676 3.960 -0.589 0.000 0.218 54 G HA3 0.069 3.676 3.960 -0.589 0.000 0.218 54 G C 1.666 175.934 174.900 -1.055 0.000 1.146 54 G CA 0.860 45.729 45.100 -0.385 0.000 0.769 54 G HN 0.815 nan 8.290 nan 0.000 0.547 55 A N 1.053 123.260 122.820 -1.022 0.000 1.930 55 A HA 0.370 4.337 4.320 -0.589 0.000 0.217 55 A C 2.797 179.999 177.584 -0.636 0.000 1.175 55 A CA 1.998 53.439 52.037 -0.994 0.000 0.627 55 A CB -0.686 18.101 19.000 -0.355 0.000 0.815 55 A HN 0.709 nan 8.150 nan 0.000 0.443 56 A N -0.945 121.555 122.820 -0.532 0.000 1.902 56 A HA -0.175 3.792 4.320 -0.589 0.000 0.217 56 A C 2.120 179.097 177.584 -1.013 0.000 1.181 56 A CA 1.625 53.238 52.037 -0.706 0.000 0.623 56 A CB -0.459 18.251 19.000 -0.484 0.000 0.818 56 A HN 0.482 nan 8.150 nan 0.000 0.443 57 Q N -0.422 119.036 119.800 -0.570 0.000 2.084 57 Q HA -0.120 3.867 4.340 -0.589 0.000 0.202 57 Q C 2.446 178.255 176.000 -0.317 0.000 0.978 57 Q CA 1.548 57.167 55.803 -0.306 0.000 0.844 57 Q CB -0.810 27.843 28.738 -0.141 0.000 0.898 57 Q HN 0.656 nan 8.270 nan 0.000 0.426 58 A N 0.587 123.168 122.820 -0.398 0.000 1.908 58 A HA -0.164 3.802 4.320 -0.589 0.000 0.218 58 A C 2.464 179.897 177.584 -0.252 0.000 1.181 58 A CA 1.862 53.739 52.037 -0.268 0.000 0.627 58 A CB -0.768 18.075 19.000 -0.262 0.000 0.818 58 A HN 0.216 nan 8.150 nan 0.000 0.445 59 V N -1.163 118.547 119.914 -0.339 0.000 2.261 59 V HA -0.276 3.491 4.120 -0.589 0.000 0.246 59 V C 2.428 178.420 176.094 -0.169 0.000 1.047 59 V CA 1.985 64.150 62.300 -0.224 0.000 1.015 59 V CB -1.273 30.371 31.823 -0.299 0.000 0.642 59 V HN 0.632 nan 8.190 nan 0.000 0.446 60 Y N 1.216 121.405 120.300 -0.186 0.000 2.151 60 Y HA -0.213 3.984 4.550 -0.588 0.000 0.284 60 Y C 2.340 178.131 175.900 -0.182 0.000 1.166 60 Y CA 1.448 59.425 58.100 -0.205 0.000 1.163 60 Y CB -1.437 36.913 38.460 -0.183 0.000 0.974 60 Y HN 0.403 nan 8.280 nan 0.000 0.511 61 N N -0.391 118.294 118.700 -0.025 0.000 2.300 61 N HA -0.108 4.278 4.740 -0.589 0.000 0.179 61 N C 1.836 177.259 175.510 -0.145 0.000 1.016 61 N CA 0.632 53.641 53.050 -0.068 0.000 0.876 61 N CB -0.092 38.358 38.487 -0.063 0.000 0.979 61 N HN 0.280 nan 8.380 nan 0.000 0.432 62 K N 0.351 120.594 120.400 -0.261 0.000 2.116 62 K HA 0.009 3.975 4.320 -0.589 0.000 0.203 62 K C -0.471 175.765 176.600 -0.605 0.000 1.052 62 K CA 0.862 56.857 56.287 -0.486 0.000 0.952 62 K CB 0.243 32.308 32.500 -0.725 0.000 0.729 62 K HN 0.025 nan 8.250 nan 0.000 0.446 63 F N 1.415 121.292 119.950 -0.122 0.000 2.449 63 F HA 0.303 4.476 4.527 -0.590 0.000 0.329 63 F C -1.888 173.667 175.800 -0.408 0.000 1.245 63 F CA -2.621 55.221 58.000 -0.263 0.000 1.193 63 F CB 1.442 40.172 39.000 -0.450 0.000 1.425 63 F HN -0.016 nan 8.300 nan 0.000 0.544 64 P HA -0.260 nan 4.420 nan 0.000 0.218 64 P C 1.432 178.671 177.300 -0.102 0.000 1.146 64 P CA 1.662 64.720 63.100 -0.070 0.000 0.813 64 P CB -0.250 31.447 31.700 -0.006 0.000 0.778 65 Y N 0.312 120.614 120.300 0.004 0.000 2.421 65 Y HA -0.073 4.124 4.550 -0.589 0.000 0.292 65 Y C 2.155 177.944 175.900 -0.184 0.000 1.136 65 Y CA 1.301 59.354 58.100 -0.079 0.000 1.255 65 Y CB -2.293 36.143 38.460 -0.040 0.000 0.991 65 Y HN -0.048 nan 8.280 nan 0.000 0.552 66 T N -2.506 111.643 114.554 -0.674 0.000 3.007 66 T HA -0.137 3.860 4.350 -0.589 0.000 0.270 66 T C 1.400 175.929 174.700 -0.286 0.000 1.107 66 T CA 1.313 63.118 62.100 -0.492 0.000 1.118 66 T CB -0.899 67.519 68.868 -0.750 0.000 0.889 66 T HN 0.604 nan 8.240 nan 0.000 0.506 67 T N -2.497 111.893 114.554 -0.274 0.000 3.054 67 T HA 0.296 4.293 4.350 -0.589 0.000 0.255 67 T C 1.609 176.202 174.700 -0.178 0.000 1.035 67 T CA -0.481 61.464 62.100 -0.258 0.000 0.941 67 T CB 0.292 68.959 68.868 -0.335 0.000 1.026 67 T HN 0.143 nan 8.240 nan 0.000 0.533 68 Q N 0.690 120.394 119.800 -0.161 0.000 2.387 68 Q HA 0.410 4.396 4.340 -0.589 0.000 0.208 68 Q C 0.856 176.775 176.000 -0.135 0.000 0.935 68 Q CA 0.455 56.188 55.803 -0.117 0.000 0.891 68 Q CB 0.013 28.706 28.738 -0.074 0.000 1.007 68 Q HN 0.548 nan 8.270 nan 0.000 0.548 69 M N 1.943 121.396 119.600 -0.245 0.000 2.248 69 M HA -0.009 4.118 4.480 -0.589 0.000 0.345 69 M C 1.196 177.427 176.300 -0.116 0.000 1.243 69 M CA 0.278 55.398 55.300 -0.300 0.000 1.090 69 M CB 0.521 32.645 32.600 -0.793 0.000 1.683 69 M HN -0.022 nan 8.290 nan 0.000 0.450 70 Q N 1.902 121.698 119.800 -0.006 0.000 2.311 70 Q HA 0.056 4.043 4.340 -0.589 0.000 0.203 70 Q C 0.963 177.060 176.000 0.161 0.000 0.954 70 Q CA 0.491 56.335 55.803 0.068 0.000 0.885 70 Q CB -0.258 28.505 28.738 0.042 0.000 0.963 70 Q HN 0.982 nan 8.270 nan 0.000 0.471 71 G N 2.346 111.316 108.800 0.284 0.000 2.720 71 G HA2 -0.001 3.605 3.960 -0.589 0.000 0.237 71 G HA3 -0.001 3.605 3.960 -0.589 0.000 0.237 71 G C -1.538 173.506 174.900 0.240 0.000 1.239 71 G CA -0.642 44.629 45.100 0.286 0.000 0.847 71 G HN 0.108 nan 8.290 nan 0.000 0.593 72 P HA -0.080 nan 4.420 nan 0.000 0.229 72 P C 1.018 178.383 177.300 0.108 0.000 1.160 72 P CA 0.717 63.891 63.100 0.123 0.000 0.777 72 P CB 0.145 31.917 31.700 0.120 0.000 0.814 73 N N -1.077 117.653 118.700 0.050 0.000 2.521 73 N HA -0.096 4.290 4.740 -0.589 0.000 0.188 73 N C 0.355 175.789 175.510 -0.127 0.000 1.146 73 N CA 0.266 53.304 53.050 -0.021 0.000 0.893 73 N CB -0.745 37.678 38.487 -0.107 0.000 0.975 73 N HN 0.249 nan 8.380 nan 0.000 0.451 74 Y N -0.212 120.161 120.300 0.122 0.000 2.618 74 Y HA 0.618 4.815 4.550 -0.588 0.000 0.326 74 Y C 0.646 176.499 175.900 -0.079 0.000 1.168 74 Y CA -1.312 56.775 58.100 -0.021 0.000 1.269 74 Y CB 1.182 39.637 38.460 -0.008 0.000 1.388 74 Y HN -0.006 nan 8.280 nan 0.000 0.528 75 A N 0.129 122.959 122.820 0.017 0.000 3.106 75 A HA 0.575 4.541 4.320 -0.589 0.000 0.306 75 A C 0.705 178.185 177.584 -0.173 0.000 1.192 75 A CA 0.102 52.070 52.037 -0.115 0.000 0.994 75 A CB -1.002 17.858 19.000 -0.233 0.000 1.107 75 A HN 0.731 nan 8.150 nan 0.000 0.585 76 A N 0.412 123.186 122.820 -0.077 0.000 2.302 76 A HA 0.429 4.396 4.320 -0.589 0.000 0.219 76 A C 0.343 177.878 177.584 -0.081 0.000 1.243 76 A CA 0.657 52.638 52.037 -0.094 0.000 0.856 76 A CB -0.288 18.682 19.000 -0.051 0.000 0.893 76 A HN 0.638 nan 8.150 nan 0.000 0.491 77 D N -3.917 116.434 120.400 -0.080 0.000 2.615 77 D HA 0.258 4.544 4.640 -0.589 0.000 0.267 77 D C 0.362 176.617 176.300 -0.074 0.000 1.236 77 D CA -0.623 53.340 54.000 -0.063 0.000 0.839 77 D CB 0.305 41.088 40.800 -0.028 0.000 1.380 77 D HN -0.182 nan 8.370 nan 0.000 0.433 78 Q N 0.078 119.844 119.800 -0.058 0.000 2.170 78 Q HA -0.099 3.888 4.340 -0.589 0.000 0.203 78 Q C 1.965 177.944 176.000 -0.035 0.000 0.976 78 Q CA 1.920 57.691 55.803 -0.053 0.000 0.858 78 Q CB -0.090 28.625 28.738 -0.038 0.000 0.907 78 Q HN 0.547 nan 8.270 nan 0.000 0.433 79 R N -0.867 119.620 120.500 -0.022 0.000 2.096 79 R HA -0.149 3.837 4.340 -0.589 0.000 0.240 79 R C 1.993 178.289 176.300 -0.007 0.000 1.139 79 R CA 1.798 57.893 56.100 -0.009 0.000 0.952 79 R CB -0.848 29.453 30.300 0.002 0.000 0.854 79 R HN 0.414 nan 8.270 nan 0.000 0.436 80 G N 0.716 109.510 108.800 -0.010 0.000 2.408 80 G HA2 -0.199 3.407 3.960 -0.589 0.000 0.217 80 G HA3 -0.199 3.407 3.960 -0.589 0.000 0.217 80 G C 1.292 176.188 174.900 -0.006 0.000 1.150 80 G CA 0.532 45.630 45.100 -0.002 0.000 0.776 80 G HN 0.340 nan 8.290 nan 0.000 0.542 81 K N 0.320 120.695 120.400 -0.043 0.000 2.148 81 K HA -0.030 3.937 4.320 -0.589 0.000 0.204 81 K C 1.909 178.543 176.600 0.056 0.000 1.050 81 K CA 1.150 57.439 56.287 0.004 0.000 0.942 81 K CB 0.015 32.453 32.500 -0.102 0.000 0.724 81 K HN 0.157 nan 8.250 nan 0.000 0.446 82 D N 0.800 121.205 120.400 0.008 0.000 2.123 82 D HA -0.092 4.195 4.640 -0.589 0.000 0.200 82 D C 1.786 178.074 176.300 -0.019 0.000 0.976 82 D CA 0.868 54.865 54.000 -0.005 0.000 0.831 82 D CB 0.102 40.893 40.800 -0.015 0.000 0.974 82 D HN -0.002 nan 8.370 nan 0.000 0.469 83 K N 0.793 121.186 120.400 -0.011 0.000 2.032 83 K HA -0.128 3.838 4.320 -0.589 0.000 0.209 83 K C 2.314 178.912 176.600 -0.003 0.000 1.048 83 K CA 0.432 56.708 56.287 -0.020 0.000 0.927 83 K CB -1.042 31.460 32.500 0.003 0.000 0.712 83 K HN 0.208 nan 8.250 nan 0.000 0.441 84 C N 0.956 120.278 119.300 0.037 0.000 2.413 84 C HA -0.113 3.993 4.460 -0.589 0.000 0.277 84 C C 2.865 177.857 174.990 0.005 0.000 1.228 84 C CA 1.439 60.486 59.018 0.047 0.000 1.731 84 C CB -1.018 26.767 27.740 0.075 0.000 2.042 84 C HN 0.556 nan 8.230 nan 0.000 0.468 85 A N 0.186 122.998 122.820 -0.012 0.000 1.972 85 A HA -0.191 3.776 4.320 -0.589 0.000 0.219 85 A C 2.376 179.910 177.584 -0.083 0.000 1.169 85 A CA 1.794 53.804 52.037 -0.046 0.000 0.635 85 A CB -0.794 18.189 19.000 -0.028 0.000 0.810 85 A HN 0.763 nan 8.150 nan 0.000 0.446 86 R N -0.199 120.219 120.500 -0.136 0.000 2.070 86 R HA -0.188 3.799 4.340 -0.589 0.000 0.233 86 R C 1.512 177.514 176.300 -0.496 0.000 1.137 86 R CA 2.053 57.956 56.100 -0.328 0.000 0.945 86 R CB -0.480 29.613 30.300 -0.345 0.000 0.845 86 R HN 0.437 nan 8.270 nan 0.000 0.430 87 D N 0.611 120.866 120.400 -0.241 0.000 2.106 87 D HA -0.184 4.103 4.640 -0.589 0.000 0.191 87 D C 1.955 178.405 176.300 0.251 0.000 0.997 87 D CA 1.562 55.576 54.000 0.023 0.000 0.834 87 D CB -0.308 40.712 40.800 0.367 0.000 0.956 87 D HN 0.324 nan 8.370 nan 0.000 0.448 88 I N 0.757 121.458 120.570 0.217 0.000 2.208 88 I HA -0.211 3.606 4.170 -0.589 0.000 0.245 88 I C 2.481 178.716 176.117 0.196 0.000 1.097 88 I CA 1.446 62.883 61.300 0.228 0.000 1.363 88 I CB -0.530 37.505 38.000 0.057 0.000 1.051 88 I HN 0.049 nan 8.210 nan 0.000 0.413 89 G N -0.170 108.671 108.800 0.069 0.000 2.448 89 G HA2 -0.245 3.361 3.960 -0.589 0.000 0.219 89 G HA3 -0.245 3.361 3.960 -0.589 0.000 0.219 89 G C 1.449 176.459 174.900 0.184 0.000 1.127 89 G CA 0.470 45.612 45.100 0.070 0.000 0.766 89 G HN 0.241 nan 8.290 nan 0.000 0.552 90 Y N -0.282 120.061 120.300 0.072 0.000 2.200 90 Y HA 0.024 4.229 4.550 -0.575 0.000 0.290 90 Y C 2.532 178.414 175.900 -0.030 0.000 1.137 90 Y CA -0.076 58.017 58.100 -0.012 0.000 1.163 90 Y CB -1.022 37.406 38.460 -0.054 0.000 0.988 90 Y HN 0.278 nan 8.280 nan 0.000 0.518 91 Y N -0.888 119.530 120.300 0.196 0.000 2.145 91 Y HA -0.226 3.975 4.550 -0.580 0.000 0.286 91 Y C 2.463 178.416 175.900 0.088 0.000 1.145 91 Y CA 1.297 59.476 58.100 0.133 0.000 1.148 91 Y CB -0.743 37.806 38.460 0.148 0.000 0.981 91 Y HN 0.065 nan 8.280 nan 0.000 0.507 92 L N 0.463 121.830 121.223 0.240 0.000 2.046 92 L HA -0.182 3.805 4.340 -0.589 0.000 0.208 92 L C 2.478 179.355 176.870 0.012 0.000 1.077 92 L CA 1.740 56.661 54.840 0.134 0.000 0.747 92 L CB -0.617 41.512 42.059 0.116 0.000 0.896 92 L HN 0.085 nan 8.230 nan 0.000 0.432 93 R N -1.392 119.077 120.500 -0.052 0.000 2.081 93 R HA -0.161 3.826 4.340 -0.589 0.000 0.235 93 R C 2.120 178.099 176.300 -0.535 0.000 1.131 93 R CA 1.670 57.587 56.100 -0.306 0.000 0.960 93 R CB -0.123 30.010 30.300 -0.278 0.000 0.856 93 R HN 0.291 nan 8.270 nan 0.000 0.436 94 M N -0.057 119.395 119.600 -0.247 0.000 2.159 94 M HA -0.123 4.003 4.480 -0.589 0.000 0.263 94 M C 2.253 178.512 176.300 -0.068 0.000 1.063 94 M CA 1.186 56.421 55.300 -0.108 0.000 1.110 94 M CB -0.651 31.949 32.600 0.001 0.000 1.374 94 M HN 0.077 nan 8.290 nan 0.000 0.411 95 V N 0.739 120.645 119.914 -0.015 0.000 2.295 95 V HA -0.275 3.492 4.120 -0.589 0.000 0.246 95 V C 2.697 178.786 176.094 -0.009 0.000 1.049 95 V CA 2.350 64.670 62.300 0.032 0.000 1.024 95 V CB -1.464 30.446 31.823 0.146 0.000 0.648 95 V HN 0.630 nan 8.190 nan 0.000 0.447 96 T N -2.113 112.415 114.554 -0.044 0.000 2.788 96 T HA -0.258 3.739 4.350 -0.589 0.000 0.268 96 T C 1.861 176.602 174.700 0.069 0.000 1.044 96 T CA 1.750 63.845 62.100 -0.009 0.000 1.139 96 T CB -0.551 68.285 68.868 -0.053 0.000 0.867 96 T HN 0.400 nan 8.240 nan 0.000 0.454 97 Y N 1.095 121.380 120.300 -0.025 0.000 2.181 97 Y HA 0.053 4.660 4.550 0.094 0.000 0.288 97 Y C 3.219 179.042 175.900 -0.129 0.000 1.146 97 Y CA -0.689 57.386 58.100 -0.041 0.000 1.164 97 Y CB -1.398 37.062 38.460 0.000 0.000 0.982 97 Y HN 0.354 nan 8.280 nan 0.000 0.515 98 C N -0.333 118.902 119.300 -0.109 0.000 2.425 98 C HA -0.146 3.961 4.460 -0.589 0.000 0.277 98 C C 2.883 177.669 174.990 -0.340 0.000 1.280 98 C CA 0.635 59.346 59.018 -0.511 0.000 1.744 98 C CB -1.453 25.515 27.740 -1.287 0.000 1.989 98 C HN 0.475 nan 8.230 nan 0.000 0.491 99 L N 0.190 121.372 121.223 -0.068 0.000 2.093 99 L HA -0.112 3.874 4.340 -0.589 0.000 0.208 99 L C 2.333 179.260 176.870 0.095 0.000 1.085 99 L CA 1.415 56.352 54.840 0.162 0.000 0.755 99 L CB -0.412 41.745 42.059 0.164 0.000 0.904 99 L HN 0.353 nan 8.230 nan 0.000 0.435 100 I N -0.396 120.216 120.570 0.069 0.000 2.286 100 I HA -0.205 3.612 4.170 -0.589 0.000 0.245 100 I C 2.528 178.665 176.117 0.034 0.000 1.104 100 I CA 1.154 62.495 61.300 0.067 0.000 1.397 100 I CB -0.306 37.750 38.000 0.094 0.000 1.072 100 I HN 0.157 nan 8.210 nan 0.000 0.417 101 A N 0.089 122.909 122.820 -0.001 0.000 2.178 101 A HA 0.302 4.268 4.320 -0.589 0.000 0.211 101 A C 1.831 179.393 177.584 -0.036 0.000 1.157 101 A CA 0.757 52.773 52.037 -0.034 0.000 0.780 101 A CB -0.471 18.488 19.000 -0.068 0.000 0.828 101 A HN 0.541 nan 8.150 nan 0.000 0.476 102 G N -2.149 106.653 108.800 0.003 0.000 2.160 102 G HA2 0.226 3.832 3.960 -0.589 0.000 0.244 102 G HA3 0.226 3.832 3.960 -0.589 0.000 0.244 102 G C 0.570 175.508 174.900 0.063 0.000 1.022 102 G CA 0.397 45.528 45.100 0.051 0.000 0.741 102 G HN 1.849 nan 8.290 nan 0.000 0.508 103 G N -2.527 106.269 108.800 -0.007 0.000 2.559 103 G HA2 0.696 4.303 3.960 -0.589 0.000 0.291 103 G HA3 0.696 4.303 3.960 -0.589 0.000 0.291 103 G C 0.633 175.385 174.900 -0.248 0.000 1.424 103 G CA 0.834 45.913 45.100 -0.035 0.000 0.786 103 G HN 1.239 nan 8.290 nan 0.000 0.485 104 T N -2.094 112.322 114.554 -0.231 0.000 3.055 104 T HA 0.130 4.126 4.350 -0.589 0.000 0.265 104 T C 2.474 177.027 174.700 -0.246 0.000 1.111 104 T CA 1.781 63.663 62.100 -0.364 0.000 1.118 104 T CB -0.274 68.204 68.868 -0.649 0.000 0.909 104 T HN 1.348 nan 8.240 nan 0.000 0.501 105 G N 3.059 111.738 108.800 -0.202 0.000 2.679 105 G HA2 -0.257 3.350 3.960 -0.589 0.000 0.222 105 G HA3 -0.257 3.350 3.960 -0.589 0.000 0.222 105 G C -0.542 174.202 174.900 -0.259 0.000 1.164 105 G CA 1.263 46.248 45.100 -0.191 0.000 0.769 105 G HN 0.478 nan 8.290 nan 0.000 0.610 106 P HA -0.075 nan 4.420 nan 0.000 0.216 106 P C 2.100 179.260 177.300 -0.235 0.000 1.153 106 P CA 1.329 64.254 63.100 -0.292 0.000 0.848 106 P CB -0.154 31.543 31.700 -0.006 0.000 0.787 107 M N -0.765 118.776 119.600 -0.098 0.000 2.175 107 M HA -0.154 3.973 4.480 -0.589 0.000 0.264 107 M C 1.259 177.539 176.300 -0.033 0.000 1.063 107 M CA 1.856 57.145 55.300 -0.017 0.000 1.119 107 M CB -0.419 32.208 32.600 0.045 0.000 1.377 107 M HN -0.182 nan 8.290 nan 0.000 0.415 108 D N 0.268 120.640 120.400 -0.048 0.000 2.097 108 D HA -0.216 4.071 4.640 -0.589 0.000 0.195 108 D C 1.781 178.011 176.300 -0.115 0.000 0.989 108 D CA 1.582 55.570 54.000 -0.021 0.000 0.827 108 D CB -0.272 40.517 40.800 -0.020 0.000 0.966 108 D HN 0.570 nan 8.370 nan 0.000 0.456 109 E N -0.792 119.242 120.200 -0.277 0.000 2.072 109 E HA -0.153 3.844 4.350 -0.589 0.000 0.190 109 E C 1.554 178.012 176.600 -0.235 0.000 0.982 109 E CA 0.772 56.962 56.400 -0.349 0.000 0.803 109 E CB 0.076 29.410 29.700 -0.608 0.000 0.755 109 E HN 0.282 nan 8.360 nan 0.000 0.453 110 Y N -0.621 119.644 120.300 -0.058 0.000 2.510 110 Y HA 0.176 4.286 4.550 -0.734 0.000 0.273 110 Y C 1.718 177.545 175.900 -0.121 0.000 1.119 110 Y CA 0.221 58.268 58.100 -0.087 0.000 1.286 110 Y CB 0.120 38.530 38.460 -0.083 0.000 1.061 110 Y HN 0.112 nan 8.280 nan 0.000 0.542 111 L N -2.076 119.148 121.223 0.001 0.000 2.664 111 L HA 0.132 4.119 4.340 -0.589 0.000 0.198 111 L C 1.722 178.540 176.870 -0.088 0.000 1.057 111 L CA 0.319 55.101 54.840 -0.097 0.000 0.871 111 L CB -0.087 41.842 42.059 -0.216 0.000 1.364 111 L HN -0.163 nan 8.230 nan 0.000 0.483 112 I N 1.976 122.517 120.570 -0.048 0.000 2.163 112 I HA -0.130 3.687 4.170 -0.589 0.000 0.243 112 I C 1.536 177.639 176.117 -0.023 0.000 1.085 112 I CA 1.107 62.394 61.300 -0.022 0.000 1.347 112 I CB -1.558 36.460 38.000 0.029 0.000 1.044 112 I HN 0.282 nan 8.210 nan 0.000 0.408 113 A N 0.671 123.478 122.820 -0.022 0.000 2.476 113 A HA 0.414 4.381 4.320 -0.589 0.000 0.275 113 A C 1.388 178.963 177.584 -0.014 0.000 1.133 113 A CA 0.739 52.765 52.037 -0.018 0.000 0.797 113 A CB -0.619 18.368 19.000 -0.022 0.000 1.081 113 A HN 0.790 nan 8.150 nan 0.000 0.510 114 G N 2.155 110.949 108.800 -0.010 0.000 2.213 114 G HA2 -0.255 3.352 3.960 -0.589 0.000 0.226 114 G HA3 -0.255 3.352 3.960 -0.589 0.000 0.226 114 G C 0.950 175.850 174.900 -0.000 0.000 0.992 114 G CA 0.515 45.614 45.100 -0.001 0.000 0.632 114 G HN 1.037 nan 8.290 nan 0.000 0.511 115 I N 2.120 122.680 120.570 -0.017 0.000 2.194 115 I HA -0.058 3.758 4.170 -0.589 0.000 0.246 115 I C 2.155 178.264 176.117 -0.012 0.000 1.093 115 I CA 2.638 63.923 61.300 -0.025 0.000 1.355 115 I CB -0.167 37.806 38.000 -0.044 0.000 1.046 115 I HN 0.299 nan 8.210 nan 0.000 0.413 116 D N 0.327 120.719 120.400 -0.013 0.000 2.178 116 D HA -0.185 4.102 4.640 -0.589 0.000 0.201 116 D C 1.985 178.284 176.300 -0.001 0.000 0.980 116 D CA 1.347 55.339 54.000 -0.013 0.000 0.842 116 D CB -0.196 40.593 40.800 -0.018 0.000 0.948 116 D HN 0.595 nan 8.370 nan 0.000 0.472 117 E N 0.245 120.450 120.200 0.009 0.000 2.158 117 E HA -0.076 3.921 4.350 -0.589 0.000 0.191 117 E C 2.099 178.732 176.600 0.055 0.000 0.982 117 E CA 0.238 56.649 56.400 0.019 0.000 0.823 117 E CB 0.253 29.963 29.700 0.018 0.000 0.766 117 E HN 0.223 nan 8.360 nan 0.000 0.468 118 I N 2.118 122.739 120.570 0.084 0.000 2.163 118 I HA -0.228 3.589 4.170 -0.589 0.000 0.240 118 I C 1.825 178.065 176.117 0.205 0.000 1.081 118 I CA 1.362 62.773 61.300 0.186 0.000 1.353 118 I CB -1.408 36.662 38.000 0.115 0.000 1.054 118 I HN 0.123 nan 8.210 nan 0.000 0.407 119 N N 0.305 119.059 118.700 0.090 0.000 2.223 119 N HA -0.209 4.178 4.740 -0.589 0.000 0.185 119 N C 2.013 177.541 175.510 0.030 0.000 1.016 119 N CA 0.772 53.858 53.050 0.059 0.000 0.863 119 N CB -0.034 38.448 38.487 -0.008 0.000 0.983 119 N HN 0.327 nan 8.380 nan 0.000 0.429 120 R N 0.719 121.226 120.500 0.012 0.000 2.062 120 R HA -0.021 3.966 4.340 -0.589 0.000 0.226 120 R C 1.796 178.071 176.300 -0.042 0.000 1.125 120 R CA 1.393 57.479 56.100 -0.023 0.000 0.966 120 R CB -0.149 30.134 30.300 -0.029 0.000 0.861 120 R HN 0.075 nan 8.270 nan 0.000 0.433 121 T N 0.289 114.813 114.554 -0.050 0.000 2.746 121 T HA -0.103 3.893 4.350 -0.589 0.000 0.267 121 T C 1.008 175.497 174.700 -0.352 0.000 1.039 121 T CA 1.352 63.328 62.100 -0.205 0.000 1.142 121 T CB -0.171 68.542 68.868 -0.259 0.000 0.866 121 T HN 0.171 nan 8.240 nan 0.000 0.444 122 F N 0.921 120.868 119.950 -0.006 0.000 2.732 122 F HA 0.303 4.478 4.527 -0.587 0.000 0.303 122 F C 1.030 176.817 175.800 -0.021 0.000 1.110 122 F CA -0.377 57.624 58.000 0.003 0.000 1.355 122 F CB -0.335 38.682 39.000 0.030 0.000 1.081 122 F HN 0.137 nan 8.300 nan 0.000 0.565 123 E N 1.474 121.700 120.200 0.043 0.000 2.252 123 E HA -0.231 3.766 4.350 -0.589 0.000 0.218 123 E C -0.987 175.563 176.600 -0.083 0.000 1.253 123 E CA -0.097 56.284 56.400 -0.032 0.000 0.705 123 E CB -1.127 28.551 29.700 -0.037 0.000 1.172 123 E HN 0.371 nan 8.360 nan 0.000 0.369 124 L N 1.070 122.251 121.223 -0.070 0.000 2.295 124 L HA 0.362 4.348 4.340 -0.589 0.000 0.285 124 L C 0.596 177.148 176.870 -0.531 0.000 1.035 124 L CA -0.683 54.043 54.840 -0.190 0.000 0.806 124 L CB 1.779 43.956 42.059 0.197 0.000 1.214 124 L HN 0.050 nan 8.230 nan 0.000 0.426 125 S N 3.404 118.230 115.700 -1.456 0.000 2.499 125 S HA 0.256 4.372 4.470 -0.589 0.000 0.275 125 S C -1.577 172.644 174.600 -0.632 0.000 1.257 125 S CA -1.241 56.247 58.200 -1.186 0.000 1.050 125 S CB 1.123 63.267 63.200 -1.759 0.000 0.937 125 S HN 0.375 nan 8.310 nan 0.000 0.490 126 P HA -0.070 nan 4.420 nan 0.000 0.218 126 P C 1.388 178.680 177.300 -0.014 0.000 1.148 126 P CA 1.004 64.086 63.100 -0.029 0.000 0.822 126 P CB 0.067 31.736 31.700 -0.051 0.000 0.784 127 S N -1.612 113.986 115.700 -0.169 0.000 2.383 127 S HA -0.185 3.932 4.470 -0.589 0.000 0.229 127 S C 1.530 176.163 174.600 0.055 0.000 1.030 127 S CA 1.081 59.240 58.200 -0.067 0.000 1.002 127 S CB -1.024 62.081 63.200 -0.159 0.000 0.829 127 S HN 0.238 nan 8.310 nan 0.000 0.467 128 W N 0.931 122.079 121.300 -0.253 0.000 2.355 128 W HA -0.033 4.272 4.660 -0.591 0.000 0.309 128 W C 2.031 178.396 176.519 -0.256 0.000 1.206 128 W CA 0.209 57.373 57.345 -0.302 0.000 1.284 128 W CB -1.677 27.484 29.460 -0.498 0.000 1.145 128 W HN 0.404 nan 8.180 nan 0.000 0.502 129 Y N -0.112 120.268 120.300 0.133 0.000 2.242 129 Y HA -0.116 4.082 4.550 -0.587 0.000 0.291 129 Y C 2.503 178.346 175.900 -0.096 0.000 1.137 129 Y CA 1.118 59.175 58.100 -0.072 0.000 1.181 129 Y CB -1.185 37.145 38.460 -0.216 0.000 0.989 129 Y HN -0.168 nan 8.280 nan 0.000 0.527 130 I N -0.098 120.545 120.570 0.122 0.000 2.208 130 I HA -0.286 3.531 4.170 -0.589 0.000 0.245 130 I C 2.476 178.655 176.117 0.103 0.000 1.097 130 I CA 1.732 63.085 61.300 0.089 0.000 1.363 130 I CB -0.264 37.797 38.000 0.102 0.000 1.051 130 I HN 0.168 nan 8.210 nan 0.000 0.413 131 E N 1.537 121.836 120.200 0.165 0.000 2.077 131 E HA -0.207 3.790 4.350 -0.589 0.000 0.193 131 E C 2.077 178.729 176.600 0.086 0.000 0.989 131 E CA 1.756 58.243 56.400 0.144 0.000 0.800 131 E CB -0.195 29.637 29.700 0.221 0.000 0.746 131 E HN 0.421 nan 8.360 nan 0.000 0.452 132 A N 0.361 123.205 122.820 0.040 0.000 1.902 132 A HA -0.120 3.846 4.320 -0.589 0.000 0.217 132 A C 2.344 179.973 177.584 0.074 0.000 1.181 132 A CA 1.492 53.531 52.037 0.003 0.000 0.623 132 A CB -0.733 18.229 19.000 -0.063 0.000 0.818 132 A HN 0.343 nan 8.150 nan 0.000 0.443 133 L N -0.810 120.438 121.223 0.041 0.000 2.093 133 L HA -0.171 3.816 4.340 -0.589 0.000 0.208 133 L C 2.538 179.458 176.870 0.083 0.000 1.085 133 L CA 1.529 56.405 54.840 0.061 0.000 0.755 133 L CB -0.370 41.704 42.059 0.024 0.000 0.904 133 L HN 0.330 nan 8.230 nan 0.000 0.435 134 K N -0.878 119.567 120.400 0.075 0.000 2.097 134 K HA -0.217 3.750 4.320 -0.589 0.000 0.205 134 K C 2.132 178.750 176.600 0.031 0.000 1.050 134 K CA 1.471 57.787 56.287 0.048 0.000 0.938 134 K CB -0.274 32.254 32.500 0.047 0.000 0.718 134 K HN 0.186 nan 8.250 nan 0.000 0.442 135 Y N 1.779 122.057 120.300 -0.037 0.000 2.145 135 Y HA -0.179 4.017 4.550 -0.591 0.000 0.286 135 Y C 1.817 177.683 175.900 -0.058 0.000 1.145 135 Y CA 1.331 59.399 58.100 -0.054 0.000 1.148 135 Y CB -0.164 38.260 38.460 -0.060 0.000 0.981 135 Y HN -0.075 nan 8.280 nan 0.000 0.507 136 I N 0.155 120.822 120.570 0.161 0.000 2.286 136 I HA -0.313 3.504 4.170 -0.589 0.000 0.248 136 I C 2.302 178.361 176.117 -0.098 0.000 1.115 136 I CA 1.496 62.853 61.300 0.095 0.000 1.392 136 I CB -0.395 37.718 38.000 0.190 0.000 1.065 136 I HN 0.205 nan 8.210 nan 0.000 0.418 137 K N 1.015 121.352 120.400 -0.104 0.000 2.002 137 K HA -0.121 3.846 4.320 -0.589 0.000 0.209 137 K C 2.177 178.464 176.600 -0.522 0.000 1.048 137 K CA 1.607 57.750 56.287 -0.240 0.000 0.930 137 K CB -0.298 32.161 32.500 -0.068 0.000 0.714 137 K HN 0.278 nan 8.250 nan 0.000 0.438 138 A N 1.186 123.792 122.820 -0.356 0.000 2.172 138 A HA -0.087 3.880 4.320 -0.589 0.000 0.216 138 A C 1.260 178.588 177.584 -0.426 0.000 1.154 138 A CA 1.194 53.020 52.037 -0.352 0.000 0.701 138 A CB -0.131 18.705 19.000 -0.273 0.000 0.789 138 A HN 0.292 nan 8.150 nan 0.000 0.465 139 N N -1.391 117.001 118.700 -0.512 0.000 2.143 139 N HA 0.016 4.402 4.740 -0.589 0.000 0.222 139 N C 0.975 176.374 175.510 -0.185 0.000 1.264 139 N CA 0.424 53.235 53.050 -0.399 0.000 0.897 139 N CB -0.007 38.109 38.487 -0.619 0.000 1.092 139 N HN 0.896 nan 8.380 nan 0.000 0.516 140 H N -0.037 118.992 119.070 -0.068 0.000 2.491 140 H HA 0.077 4.281 4.556 -0.588 0.000 0.290 140 H C 1.309 176.629 175.328 -0.013 0.000 1.050 140 H CA 1.047 57.087 56.048 -0.014 0.000 1.309 140 H CB 0.076 29.845 29.762 0.012 0.000 1.392 140 H HN 0.109 nan 8.280 nan 0.000 0.554 141 G N 1.309 110.262 108.800 0.255 0.000 2.155 141 G HA2 -0.303 3.303 3.960 -0.589 0.000 0.257 141 G HA3 -0.303 3.303 3.960 -0.589 0.000 0.257 141 G C 0.207 175.230 174.900 0.205 0.000 0.983 141 G CA 0.474 45.681 45.100 0.177 0.000 0.676 141 G HN 0.352 nan 8.290 nan 0.000 0.528 142 L N 0.556 121.971 121.223 0.320 0.000 2.476 142 L HA 0.588 4.575 4.340 -0.589 0.000 0.255 142 L C 1.194 178.102 176.870 0.063 0.000 1.218 142 L CA 0.413 55.271 54.840 0.031 0.000 0.819 142 L CB 1.013 42.901 42.059 -0.285 0.000 1.119 142 L HN 0.527 nan 8.230 nan 0.000 0.485 157 D N 0.469 120.863 120.400 -0.010 0.000 2.218 157 D HA 0.002 4.289 4.640 -0.589 0.000 0.204 157 D C 2.584 178.866 176.300 -0.029 0.000 0.976 157 D CA 1.442 55.431 54.000 -0.018 0.000 0.853 157 D CB -0.261 40.533 40.800 -0.010 0.000 0.939 157 D HN 0.473 nan 8.370 nan 0.000 0.481 158 A N 1.153 123.956 122.820 -0.029 0.000 1.902 158 A HA -0.069 3.898 4.320 -0.589 0.000 0.217 158 A C 2.339 179.867 177.584 -0.092 0.000 1.181 158 A CA 2.133 54.142 52.037 -0.047 0.000 0.623 158 A CB -0.601 18.373 19.000 -0.044 0.000 0.818 158 A HN 0.249 nan 8.150 nan 0.000 0.443 159 A N -1.019 121.751 122.820 -0.083 0.000 1.873 159 A HA -0.042 3.925 4.320 -0.589 0.000 0.215 159 A C 2.313 179.871 177.584 -0.042 0.000 1.186 159 A CA 2.206 54.190 52.037 -0.088 0.000 0.616 159 A CB -1.298 17.719 19.000 0.029 0.000 0.823 159 A HN 0.429 nan 8.150 nan 0.000 0.442 160 T N -0.379 114.154 114.554 -0.035 0.000 2.684 160 T HA -0.179 3.817 4.350 -0.589 0.000 0.267 160 T C 1.869 176.506 174.700 -0.105 0.000 1.036 160 T CA 1.611 63.684 62.100 -0.046 0.000 1.148 160 T CB -0.241 68.603 68.868 -0.041 0.000 0.863 160 T HN 0.646 nan 8.240 nan 0.000 0.436 161 E N 0.678 120.799 120.200 -0.131 0.000 2.047 161 E HA -0.085 3.912 4.350 -0.589 0.000 0.191 161 E C 2.531 178.935 176.600 -0.326 0.000 0.987 161 E CA 0.884 57.131 56.400 -0.254 0.000 0.799 161 E CB -0.198 29.415 29.700 -0.145 0.000 0.752 161 E HN 0.454 nan 8.360 nan 0.000 0.449 162 A N 1.490 124.242 122.820 -0.114 0.000 1.908 162 A HA -0.232 3.735 4.320 -0.589 0.000 0.218 162 A C 1.891 179.494 177.584 0.032 0.000 1.181 162 A CA 1.796 53.838 52.037 0.009 0.000 0.627 162 A CB -0.661 18.291 19.000 -0.079 0.000 0.818 162 A HN 0.250 nan 8.150 nan 0.000 0.445 163 N N 0.323 119.033 118.700 0.016 0.000 2.309 163 N HA -0.124 4.263 4.740 -0.589 0.000 0.182 163 N C 2.020 177.539 175.510 0.015 0.000 1.018 163 N CA 1.606 54.702 53.050 0.075 0.000 0.876 163 N CB -0.444 38.097 38.487 0.090 0.000 0.972 163 N HN 0.677 nan 8.380 nan 0.000 0.434 164 S N -0.216 115.407 115.700 -0.128 0.000 2.399 164 S HA -0.118 3.998 4.470 -0.589 0.000 0.231 164 S C 1.772 176.334 174.600 -0.064 0.000 1.022 164 S CA 0.701 58.804 58.200 -0.162 0.000 0.983 164 S CB -0.504 62.491 63.200 -0.341 0.000 0.803 164 S HN 0.255 nan 8.310 nan 0.000 0.480 165 Y N 1.673 122.032 120.300 0.098 0.000 2.243 165 Y HA 0.309 4.523 4.550 -0.561 0.000 0.293 165 Y C 2.315 178.341 175.900 0.210 0.000 1.124 165 Y CA -0.122 58.060 58.100 0.137 0.000 1.159 165 Y CB -0.847 37.665 38.460 0.086 0.000 1.008 165 Y HN 0.198 nan 8.280 nan 0.000 0.527 166 L N -0.232 121.173 121.223 0.304 0.000 2.046 166 L HA -0.232 3.754 4.340 -0.589 0.000 0.208 166 L C 1.861 178.854 176.870 0.205 0.000 1.077 166 L CA 1.513 56.501 54.840 0.246 0.000 0.747 166 L CB -0.415 41.764 42.059 0.200 0.000 0.896 166 L HN 0.171 nan 8.230 nan 0.000 0.432 167 D N -1.304 119.202 120.400 0.176 0.000 2.224 167 D HA -0.196 4.091 4.640 -0.589 0.000 0.205 167 D C 1.867 178.271 176.300 0.173 0.000 0.965 167 D CA 0.948 55.031 54.000 0.139 0.000 0.852 167 D CB 0.025 40.885 40.800 0.100 0.000 0.947 167 D HN 0.338 nan 8.370 nan 0.000 0.494 168 Y N 1.748 122.116 120.300 0.113 0.000 2.242 168 Y HA -0.104 4.093 4.550 -0.588 0.000 0.291 168 Y C 2.242 178.219 175.900 0.129 0.000 1.137 168 Y CA 1.522 59.694 58.100 0.120 0.000 1.181 168 Y CB -0.168 38.394 38.460 0.170 0.000 0.989 168 Y HN -0.069 nan 8.280 nan 0.000 0.527 169 A N 0.314 123.266 122.820 0.219 0.000 1.930 169 A HA -0.116 3.851 4.320 -0.589 0.000 0.217 169 A C 2.266 179.889 177.584 0.065 0.000 1.175 169 A CA 1.716 53.850 52.037 0.162 0.000 0.627 169 A CB -1.041 18.168 19.000 0.349 0.000 0.815 169 A HN 0.559 nan 8.150 nan 0.000 0.443 170 I N 0.058 120.669 120.570 0.068 0.000 2.286 170 I HA -0.246 3.571 4.170 -0.589 0.000 0.248 170 I C 2.115 178.232 176.117 0.001 0.000 1.115 170 I CA 1.033 62.355 61.300 0.037 0.000 1.392 170 I CB -0.361 37.671 38.000 0.053 0.000 1.065 170 I HN 0.352 nan 8.210 nan 0.000 0.418 171 N N 0.909 119.591 118.700 -0.030 0.000 2.270 171 N HA -0.075 4.312 4.740 -0.589 0.000 0.181 171 N C 1.859 177.301 175.510 -0.112 0.000 1.016 171 N CA 1.357 54.370 53.050 -0.062 0.000 0.870 171 N CB -0.013 38.436 38.487 -0.063 0.000 0.979 171 N HN 0.318 nan 8.380 nan 0.000 0.431 172 A N 0.556 123.266 122.820 -0.183 0.000 2.014 172 A HA 0.029 3.996 4.320 -0.589 0.000 0.218 172 A C 2.017 179.557 177.584 -0.075 0.000 1.163 172 A CA 0.684 52.616 52.037 -0.175 0.000 0.652 172 A CB -0.265 18.594 19.000 -0.234 0.000 0.808 172 A HN 0.201 nan 8.150 nan 0.000 0.449 173 L N 0.116 121.317 121.223 -0.038 0.000 2.607 173 L HA 0.129 4.115 4.340 -0.589 0.000 0.228 173 L C 0.662 177.524 176.870 -0.013 0.000 1.123 173 L CA 0.253 55.086 54.840 -0.011 0.000 0.890 173 L CB -0.005 42.065 42.059 0.019 0.000 1.103 173 L HN 0.485 nan 8.230 nan 0.000 0.468 174 S N 0.000 115.689 115.700 -0.019 0.000 2.498 174 S HA 0.000 4.117 4.470 -0.589 0.000 0.327 174 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 174 S CB 0.000 63.203 63.200 0.004 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517