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 1up5_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEXLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 D N 1.197 121.605 120.400 0.012 0.000 2.368 2 D HA 0.197 4.853 4.640 0.026 0.000 0.240 2 D C 1.235 177.546 176.300 0.019 0.000 1.169 2 D CA -0.034 53.975 54.000 0.015 0.000 0.906 2 D CB 0.834 41.645 40.800 0.019 0.000 1.187 2 D HN 0.599 nan 8.370 nan 0.000 0.435 3 Q N -0.177 119.634 119.800 0.018 0.000 2.123 3 Q HA 0.025 4.380 4.340 0.026 0.000 0.199 3 Q C 0.179 176.207 176.000 0.047 0.000 0.966 3 Q CA 0.815 56.631 55.803 0.021 0.000 0.845 3 Q CB 0.227 28.968 28.738 0.005 0.000 0.907 3 Q HN 0.371 nan 8.270 nan 0.000 0.439 4 L N -0.946 120.315 121.223 0.063 0.000 2.301 4 L HA 0.387 4.743 4.340 0.026 0.000 0.264 4 L C -0.017 176.884 176.870 0.052 0.000 1.016 4 L CA -0.793 54.101 54.840 0.090 0.000 0.821 4 L CB 2.073 44.247 42.059 0.191 0.000 1.346 4 L HN -0.225 nan 8.230 nan 0.000 0.429 5 T N -0.537 114.035 114.554 0.029 0.000 2.882 5 T HA 0.105 4.471 4.350 0.026 0.000 0.287 5 T C 1.015 175.717 174.700 0.002 0.000 1.014 5 T CA -0.371 61.733 62.100 0.007 0.000 1.049 5 T CB 1.070 69.930 68.868 -0.013 0.000 1.001 5 T HN 0.605 nan 8.240 nan 0.000 0.525 6 E N 0.963 121.166 120.200 0.005 0.000 2.106 6 E HA -0.167 4.199 4.350 0.026 0.000 0.192 6 E C 1.929 178.523 176.600 -0.011 0.000 0.984 6 E CA 0.865 57.272 56.400 0.012 0.000 0.806 6 E CB 0.082 29.791 29.700 0.014 0.000 0.750 6 E HN 0.718 nan 8.360 nan 0.000 0.458 7 E N 1.317 121.498 120.200 -0.032 0.000 2.058 7 E HA -0.253 4.113 4.350 0.026 0.000 0.194 7 E C 2.146 178.673 176.600 -0.123 0.000 0.997 7 E CA 1.244 57.610 56.400 -0.056 0.000 0.801 7 E CB 0.104 29.775 29.700 -0.050 0.000 0.746 7 E HN 0.247 nan 8.360 nan 0.000 0.450 8 Q N -0.023 119.672 119.800 -0.175 0.000 2.096 8 Q HA -0.186 4.169 4.340 0.026 0.000 0.204 8 Q C 2.505 178.192 176.000 -0.521 0.000 0.982 8 Q CA 1.754 57.306 55.803 -0.418 0.000 0.850 8 Q CB -0.321 28.230 28.738 -0.311 0.000 0.901 8 Q HN 0.520 nan 8.270 nan 0.000 0.422 9 I N -1.818 118.687 120.570 -0.109 0.000 2.353 9 I HA -0.059 4.126 4.170 0.026 0.000 0.248 9 I C 2.109 178.329 176.117 0.172 0.000 1.119 9 I CA 1.558 62.949 61.300 0.152 0.000 1.417 9 I CB -0.265 37.868 38.000 0.221 0.000 1.078 9 I HN -0.025 nan 8.210 nan 0.000 0.421 10 A N 0.688 123.539 122.820 0.052 0.000 1.969 10 A HA -0.142 4.193 4.320 0.026 0.000 0.218 10 A C 2.200 179.813 177.584 0.049 0.000 1.169 10 A CA 1.730 53.798 52.037 0.053 0.000 0.635 10 A CB -0.767 18.241 19.000 0.014 0.000 0.810 10 A HN 0.632 nan 8.150 nan 0.000 0.445 11 E N -0.878 119.299 120.200 -0.038 0.000 2.051 11 E HA -0.161 4.205 4.350 0.026 0.000 0.192 11 E C 1.586 178.295 176.600 0.181 0.000 0.991 11 E CA 1.296 57.679 56.400 -0.027 0.000 0.799 11 E CB -0.284 29.304 29.700 -0.187 0.000 0.748 11 E HN 0.638 nan 8.360 nan 0.000 0.449 12 F N 1.313 121.423 119.950 0.267 0.000 2.234 12 F HA -0.073 4.469 4.527 0.025 0.000 0.299 12 F C 2.125 178.256 175.800 0.551 0.000 1.087 12 F CA 0.866 59.141 58.000 0.459 0.000 1.340 12 F CB -0.471 38.792 39.000 0.437 0.000 1.031 12 F HN -0.110 nan 8.300 nan 0.000 0.500 13 K N 0.230 120.920 120.400 0.484 0.000 2.057 13 K HA -0.167 4.169 4.320 0.026 0.000 0.207 13 K C 1.992 178.657 176.600 0.109 0.000 1.049 13 K CA 1.459 57.755 56.287 0.015 0.000 0.931 13 K CB -0.121 32.279 32.500 -0.167 0.000 0.714 13 K HN 0.268 nan 8.250 nan 0.000 0.440 14 E N 0.028 120.324 120.200 0.159 0.000 2.051 14 E HA -0.192 4.173 4.350 0.026 0.000 0.192 14 E C 2.010 178.718 176.600 0.181 0.000 0.991 14 E CA 1.085 57.562 56.400 0.128 0.000 0.799 14 E CB -0.094 29.666 29.700 0.100 0.000 0.748 14 E HN 0.325 nan 8.360 nan 0.000 0.449 15 A N 1.076 124.085 122.820 0.316 0.000 1.877 15 A HA -0.208 4.127 4.320 0.026 0.000 0.216 15 A C 2.011 179.835 177.584 0.399 0.000 1.186 15 A CA 1.239 53.519 52.037 0.406 0.000 0.620 15 A CB -0.870 18.515 19.000 0.643 0.000 0.822 15 A HN 0.352 nan 8.150 nan 0.000 0.443 16 F N 1.518 121.503 119.950 0.058 0.000 2.120 16 F HA -0.213 4.329 4.527 0.026 0.000 0.300 16 F C 2.492 178.236 175.800 -0.093 0.000 1.095 16 F CA 2.024 59.816 58.000 -0.347 0.000 1.249 16 F CB -0.208 38.516 39.000 -0.460 0.000 0.995 16 F HN 0.205 nan 8.300 nan 0.000 0.480 17 S N 0.477 116.228 115.700 0.084 0.000 2.419 17 S HA -0.163 4.322 4.470 0.026 0.000 0.233 17 S C 1.805 176.353 174.600 -0.087 0.000 1.016 17 S CA 1.141 59.334 58.200 -0.012 0.000 0.974 17 S CB -0.546 62.669 63.200 0.026 0.000 0.786 17 S HN 0.419 nan 8.310 nan 0.000 0.492 18 L N 0.737 121.912 121.223 -0.080 0.000 2.093 18 L HA 0.117 4.472 4.340 0.026 0.000 0.208 18 L C 1.616 178.307 176.870 -0.299 0.000 1.085 18 L CA 1.686 56.413 54.840 -0.189 0.000 0.755 18 L CB -0.710 41.207 42.059 -0.237 0.000 0.904 18 L HN 0.203 nan 8.230 nan 0.000 0.435 19 F N -0.428 119.384 119.950 -0.230 0.000 2.187 19 F HA -0.029 4.513 4.527 0.026 0.000 0.295 19 F C 1.239 176.844 175.800 -0.325 0.000 1.091 19 F CA 0.877 58.716 58.000 -0.268 0.000 1.308 19 F CB -0.507 38.292 39.000 -0.335 0.000 1.030 19 F HN 0.068 nan 8.300 nan 0.000 0.487 20 D N 0.955 121.183 120.400 -0.287 0.000 2.545 20 D HA 0.010 4.665 4.640 0.026 0.000 0.227 20 D C 1.207 177.421 176.300 -0.143 0.000 1.150 20 D CA 0.157 53.984 54.000 -0.290 0.000 1.046 20 D CB 0.107 40.647 40.800 -0.434 0.000 1.098 20 D HN -0.117 nan 8.370 nan 0.000 0.502 21 K N 1.256 121.596 120.400 -0.100 0.000 2.097 21 K HA -0.129 4.206 4.320 0.026 0.000 0.206 21 K C 1.176 177.745 176.600 -0.051 0.000 1.049 21 K CA 1.077 57.321 56.287 -0.072 0.000 0.933 21 K CB -0.092 32.374 32.500 -0.056 0.000 0.717 21 K HN 0.528 nan 8.250 nan 0.000 0.442 22 D N -0.960 119.414 120.400 -0.043 0.000 2.339 22 D HA 0.042 4.697 4.640 0.026 0.000 0.217 22 D C 0.893 177.183 176.300 -0.017 0.000 1.050 22 D CA 0.609 54.594 54.000 -0.026 0.000 0.856 22 D CB -0.115 40.674 40.800 -0.017 0.000 0.922 22 D HN 0.193 nan 8.370 nan 0.000 0.518 23 G N 2.201 110.988 108.800 -0.022 0.000 2.198 23 G HA2 -0.322 3.654 3.960 0.026 0.000 0.260 23 G HA3 -0.322 3.654 3.960 0.026 0.000 0.260 23 G C 0.544 175.459 174.900 0.025 0.000 1.025 23 G CA 0.604 45.705 45.100 0.002 0.000 0.769 23 G HN 0.571 nan 8.290 nan 0.000 0.507 24 D N -0.448 119.969 120.400 0.027 0.000 2.340 24 D HA 0.317 4.973 4.640 0.026 0.000 0.220 24 D C 1.747 178.097 176.300 0.083 0.000 1.039 24 D CA 0.615 54.641 54.000 0.043 0.000 0.866 24 D CB -0.544 40.274 40.800 0.030 0.000 0.913 24 D HN 1.537 nan 8.370 nan 0.000 0.523 25 G N 0.235 109.120 108.800 0.141 0.000 2.157 25 G HA2 -0.223 3.752 3.960 0.026 0.000 0.248 25 G HA3 -0.223 3.752 3.960 0.026 0.000 0.248 25 G C 0.334 175.450 174.900 0.361 0.000 0.979 25 G CA 0.596 45.853 45.100 0.262 0.000 0.650 25 G HN 0.902 nan 8.290 nan 0.000 0.529 26 T N -1.650 113.031 114.554 0.210 0.000 2.903 26 T HA 0.752 5.117 4.350 0.026 0.000 0.299 26 T C -0.454 174.243 174.700 -0.005 0.000 1.093 26 T CA -0.865 61.339 62.100 0.173 0.000 1.002 26 T CB 2.478 71.412 68.868 0.109 0.000 1.127 26 T HN 0.656 nan 8.240 nan 0.000 0.488 27 I N 3.027 123.572 120.570 -0.041 0.000 2.378 27 I HA 0.451 4.636 4.170 0.026 0.000 0.291 27 I C 0.930 177.033 176.117 -0.023 0.000 0.992 27 I CA -0.806 60.429 61.300 -0.108 0.000 1.154 27 I CB 2.094 39.977 38.000 -0.194 0.000 1.315 27 I HN 0.955 nan 8.210 nan 0.000 0.448 28 T N -0.311 114.235 114.554 -0.013 0.000 2.912 28 T HA 0.215 4.580 4.350 0.026 0.000 0.280 28 T C 1.351 176.059 174.700 0.013 0.000 0.989 28 T CA -0.046 62.056 62.100 0.004 0.000 0.995 28 T CB 1.495 70.366 68.868 0.005 0.000 1.077 28 T HN 0.754 nan 8.240 nan 0.000 0.531 29 T N -0.309 114.254 114.554 0.015 0.000 2.720 29 T HA -0.187 4.179 4.350 0.026 0.000 0.268 29 T C 1.653 176.368 174.700 0.024 0.000 1.037 29 T CA 1.297 63.409 62.100 0.020 0.000 1.144 29 T CB -0.657 68.221 68.868 0.015 0.000 0.864 29 T HN 0.715 nan 8.240 nan 0.000 0.444 30 K N 1.325 121.735 120.400 0.017 0.000 2.009 30 K HA -0.103 4.233 4.320 0.026 0.000 0.210 30 K C 2.616 179.227 176.600 0.018 0.000 1.049 30 K CA 1.908 58.203 56.287 0.014 0.000 0.929 30 K CB -0.254 32.250 32.500 0.006 0.000 0.714 30 K HN 0.519 nan 8.250 nan 0.000 0.440 31 E N 0.573 120.784 120.200 0.017 0.000 2.058 31 E HA -0.208 4.157 4.350 0.026 0.000 0.194 31 E C 1.996 178.639 176.600 0.071 0.000 0.997 31 E CA 1.049 57.462 56.400 0.022 0.000 0.801 31 E CB -0.131 29.570 29.700 0.001 0.000 0.746 31 E HN 0.117 nan 8.360 nan 0.000 0.450 32 L N 0.600 121.888 121.223 0.108 0.000 2.079 32 L HA -0.090 4.265 4.340 0.026 0.000 0.210 32 L C 2.107 179.053 176.870 0.127 0.000 1.081 32 L CA 2.203 57.158 54.840 0.191 0.000 0.752 32 L CB -0.800 41.335 42.059 0.127 0.000 0.896 32 L HN 0.108 nan 8.230 nan 0.000 0.433 33 G N -2.028 106.813 108.800 0.069 0.000 2.422 33 G HA2 -0.228 3.747 3.960 0.026 0.000 0.218 33 G HA3 -0.228 3.747 3.960 0.026 0.000 0.218 33 G C 1.440 176.356 174.900 0.027 0.000 1.146 33 G CA 1.093 46.218 45.100 0.043 0.000 0.769 33 G HN 0.431 nan 8.290 nan 0.000 0.547 34 T N 0.767 115.330 114.554 0.015 0.000 2.708 34 T HA -0.096 4.269 4.350 0.026 0.000 0.266 34 T C 2.559 177.242 174.700 -0.028 0.000 1.037 34 T CA 1.211 63.305 62.100 -0.010 0.000 1.146 34 T CB -0.238 68.617 68.868 -0.021 0.000 0.865 34 T HN 0.056 nan 8.240 nan 0.000 0.435 35 V N 1.763 121.655 119.914 -0.037 0.000 2.295 35 V HA -0.162 3.974 4.120 0.026 0.000 0.246 35 V C 2.607 178.676 176.094 -0.043 0.000 1.049 35 V CA 1.346 63.581 62.300 -0.108 0.000 1.024 35 V CB -0.529 31.137 31.823 -0.262 0.000 0.648 35 V HN 0.428 nan 8.190 nan 0.000 0.447 36 M N -0.547 119.070 119.600 0.027 0.000 2.117 36 M HA -0.141 4.355 4.480 0.026 0.000 0.262 36 M C 2.290 178.598 176.300 0.013 0.000 1.065 36 M CA 1.687 57.011 55.300 0.041 0.000 1.114 36 M CB -1.269 31.369 32.600 0.062 0.000 1.361 36 M HN 0.300 nan 8.290 nan 0.000 0.408 37 R N 0.003 120.506 120.500 0.004 0.000 2.075 37 R HA -0.100 4.256 4.340 0.026 0.000 0.232 37 R C 2.415 178.708 176.300 -0.013 0.000 1.126 37 R CA 1.768 57.866 56.100 -0.002 0.000 0.963 37 R CB -0.586 29.712 30.300 -0.003 0.000 0.858 37 R HN 0.520 nan 8.270 nan 0.000 0.435 38 S N 1.005 116.689 115.700 -0.026 0.000 2.420 38 S HA -0.124 4.361 4.470 0.026 0.000 0.237 38 S C 1.758 176.341 174.600 -0.029 0.000 1.023 38 S CA 1.095 59.273 58.200 -0.036 0.000 0.991 38 S CB -0.231 62.932 63.200 -0.062 0.000 0.792 38 S HN 0.301 nan 8.310 nan 0.000 0.488 39 L N 0.547 121.757 121.223 -0.021 0.000 2.607 39 L HA 0.348 4.703 4.340 0.026 0.000 0.228 39 L C 1.792 178.661 176.870 -0.002 0.000 1.123 39 L CA 0.343 55.176 54.840 -0.011 0.000 0.890 39 L CB -0.387 41.671 42.059 -0.002 0.000 1.103 39 L HN 0.638 nan 8.230 nan 0.000 0.468 40 G N 0.097 108.896 108.800 -0.002 0.000 2.157 40 G HA2 -0.228 3.748 3.960 0.026 0.000 0.239 40 G HA3 -0.228 3.748 3.960 0.026 0.000 0.239 40 G C 0.100 175.003 174.900 0.005 0.000 0.982 40 G CA -0.346 44.755 45.100 0.001 0.000 0.650 40 G HN 0.444 nan 8.290 nan 0.000 0.527 41 Q N -0.164 119.642 119.800 0.009 0.000 2.322 41 Q HA 0.585 4.940 4.340 0.026 0.000 0.265 41 Q C -0.924 175.084 176.000 0.014 0.000 0.985 41 Q CA -0.629 55.182 55.803 0.014 0.000 0.849 41 Q CB 1.138 29.889 28.738 0.022 0.000 1.274 41 Q HN 0.238 nan 8.270 nan 0.000 0.449 42 N N 3.107 121.814 118.700 0.011 0.000 2.918 42 N HA 0.230 4.986 4.740 0.026 0.000 0.270 42 N C -2.445 173.073 175.510 0.012 0.000 1.536 42 N CA -0.999 52.058 53.050 0.011 0.000 0.877 42 N CB 0.773 39.264 38.487 0.006 0.000 1.190 42 N HN 0.424 nan 8.380 nan 0.000 0.492 43 P HA 0.165 nan 4.420 nan 0.000 0.274 43 P C 0.125 177.433 177.300 0.013 0.000 1.246 43 P CA -0.348 62.761 63.100 0.016 0.000 0.795 43 P CB 0.558 32.270 31.700 0.021 0.000 1.006 44 T N -2.590 111.970 114.554 0.011 0.000 2.828 44 T HA 0.077 4.443 4.350 0.026 0.000 0.290 44 T C 1.182 175.889 174.700 0.011 0.000 1.019 44 T CA -0.263 61.843 62.100 0.009 0.000 1.031 44 T CB 0.820 69.692 68.868 0.008 0.000 1.001 44 T HN 0.429 nan 8.240 nan 0.000 0.531 45 E N 0.975 121.180 120.200 0.009 0.000 2.160 45 E HA -0.087 4.278 4.350 0.026 0.000 0.195 45 E C 2.148 178.753 176.600 0.009 0.000 0.991 45 E CA 1.708 58.114 56.400 0.009 0.000 0.810 45 E CB -0.922 28.782 29.700 0.008 0.000 0.742 45 E HN 0.788 nan 8.360 nan 0.000 0.466 46 A N 0.637 123.462 122.820 0.007 0.000 1.877 46 A HA -0.212 4.123 4.320 0.026 0.000 0.216 46 A C 2.099 179.687 177.584 0.007 0.000 1.186 46 A CA 1.755 53.796 52.037 0.006 0.000 0.620 46 A CB -0.618 18.385 19.000 0.005 0.000 0.822 46 A HN 0.376 nan 8.150 nan 0.000 0.443 47 E N -0.145 120.060 120.200 0.009 0.000 2.077 47 E HA -0.131 4.234 4.350 0.026 0.000 0.193 47 E C 1.990 178.598 176.600 0.012 0.000 0.989 47 E CA 1.080 57.486 56.400 0.010 0.000 0.800 47 E CB -0.299 29.408 29.700 0.012 0.000 0.746 47 E HN 0.596 nan 8.360 nan 0.000 0.452 48 L N 0.720 121.953 121.223 0.016 0.000 2.012 48 L HA -0.267 4.088 4.340 0.026 0.000 0.210 48 L C 2.729 179.607 176.870 0.013 0.000 1.073 48 L CA 1.212 56.063 54.840 0.020 0.000 0.748 48 L CB -0.323 41.750 42.059 0.022 0.000 0.891 48 L HN 0.163 nan 8.230 nan 0.000 0.431 49 Q N 0.222 120.028 119.800 0.010 0.000 2.096 49 Q HA -0.223 4.133 4.340 0.026 0.000 0.204 49 Q C 1.740 177.742 176.000 0.004 0.000 0.982 49 Q CA 1.825 57.632 55.803 0.007 0.000 0.850 49 Q CB -0.145 28.597 28.738 0.006 0.000 0.901 49 Q HN 0.418 nan 8.270 nan 0.000 0.422 50 D N -0.844 119.557 120.400 0.003 0.000 2.178 50 D HA -0.141 4.514 4.640 0.026 0.000 0.201 50 D C 1.759 178.056 176.300 -0.004 0.000 0.980 50 D CA 1.192 55.191 54.000 -0.001 0.000 0.842 50 D CB -0.124 40.676 40.800 -0.001 0.000 0.948 50 D HN 0.401 nan 8.370 nan 0.000 0.472 51 M N -0.049 119.550 119.600 -0.001 0.000 2.156 51 M HA -0.074 4.421 4.480 0.026 0.000 0.264 51 M C 2.050 178.342 176.300 -0.013 0.000 1.067 51 M CA 0.725 56.021 55.300 -0.007 0.000 1.131 51 M CB 0.103 32.704 32.600 0.002 0.000 1.368 51 M HN -0.043 nan 8.290 nan 0.000 0.416 52 I N 0.892 121.459 120.570 -0.005 0.000 2.226 52 I HA -0.283 3.903 4.170 0.026 0.000 0.245 52 I C 1.768 177.883 176.117 -0.005 0.000 1.100 52 I CA 1.762 63.060 61.300 -0.003 0.000 1.374 52 I CB -1.561 36.441 38.000 0.005 0.000 1.057 52 I HN 0.452 nan 8.210 nan 0.000 0.413 53 N N 0.362 119.059 118.700 -0.005 0.000 2.223 53 N HA -0.206 4.550 4.740 0.026 0.000 0.185 53 N C 1.731 177.233 175.510 -0.013 0.000 1.016 53 N CA 0.683 53.730 53.050 -0.006 0.000 0.863 53 N CB -0.073 38.411 38.487 -0.005 0.000 0.983 53 N HN 0.415 nan 8.380 nan 0.000 0.429 54 E N 0.500 120.688 120.200 -0.018 0.000 2.204 54 E HA -0.119 4.246 4.350 0.026 0.000 0.195 54 E C 1.258 177.835 176.600 -0.038 0.000 0.990 54 E CA 0.788 57.171 56.400 -0.028 0.000 0.821 54 E CB 0.340 30.021 29.700 -0.033 0.000 0.750 54 E HN 0.188 nan 8.360 nan 0.000 0.477 55 V N 0.241 120.134 119.914 -0.035 0.000 3.621 55 V HA -0.032 4.103 4.120 0.026 0.000 0.263 55 V C 0.536 176.619 176.094 -0.019 0.000 1.272 55 V CA 0.285 62.561 62.300 -0.040 0.000 1.080 55 V CB 0.489 32.285 31.823 -0.045 0.000 0.816 55 V HN 0.057 nan 8.190 nan 0.000 0.451 56 D N 1.307 121.702 120.400 -0.008 0.000 2.551 56 D HA 0.321 4.976 4.640 0.026 0.000 0.223 56 D C 1.387 177.686 176.300 -0.003 0.000 1.144 56 D CA 0.509 54.511 54.000 0.004 0.000 1.025 56 D CB 0.945 41.750 40.800 0.008 0.000 1.085 56 D HN 0.232 nan 8.370 nan 0.000 0.506 57 A N 2.984 125.799 122.820 -0.008 0.000 1.978 57 A HA -0.202 4.134 4.320 0.026 0.000 0.220 57 A C 1.667 179.247 177.584 -0.007 0.000 1.170 57 A CA 1.733 53.762 52.037 -0.013 0.000 0.636 57 A CB -0.144 18.843 19.000 -0.022 0.000 0.810 57 A HN 0.567 nan 8.150 nan 0.000 0.448 58 D N -3.030 117.369 120.400 -0.000 0.000 2.360 58 D HA 0.283 4.939 4.640 0.026 0.000 0.210 58 D C 1.161 177.464 176.300 0.004 0.000 1.047 58 D CA 0.870 54.871 54.000 0.002 0.000 0.854 58 D CB -0.575 40.228 40.800 0.005 0.000 0.936 58 D HN 0.790 nan 8.370 nan 0.000 0.514 59 G N 1.859 110.662 108.800 0.005 0.000 2.148 59 G HA2 -0.380 3.596 3.960 0.026 0.000 0.254 59 G HA3 -0.380 3.596 3.960 0.026 0.000 0.254 59 G C 0.870 175.775 174.900 0.009 0.000 0.981 59 G CA 0.525 45.628 45.100 0.005 0.000 0.670 59 G HN 0.571 nan 8.290 nan 0.000 0.528 60 N N 0.628 119.336 118.700 0.013 0.000 2.521 60 N HA 0.302 5.058 4.740 0.026 0.000 0.188 60 N C 1.737 177.257 175.510 0.017 0.000 1.146 60 N CA 1.368 54.427 53.050 0.016 0.000 0.893 60 N CB -0.286 38.212 38.487 0.020 0.000 0.975 60 N HN 1.689 nan 8.380 nan 0.000 0.451 61 G N -0.854 107.956 108.800 0.017 0.000 2.213 61 G HA2 -0.244 3.731 3.960 0.026 0.000 0.226 61 G HA3 -0.244 3.731 3.960 0.026 0.000 0.226 61 G C 0.112 175.025 174.900 0.021 0.000 0.992 61 G CA 0.483 45.593 45.100 0.017 0.000 0.632 61 G HN 0.859 nan 8.290 nan 0.000 0.511 62 T N -1.503 113.070 114.554 0.031 0.000 2.916 62 T HA 0.737 5.103 4.350 0.026 0.000 0.292 62 T C -0.142 174.595 174.700 0.061 0.000 1.064 62 T CA -0.334 61.790 62.100 0.041 0.000 1.011 62 T CB 2.702 71.598 68.868 0.046 0.000 1.152 62 T HN 1.227 nan 8.240 nan 0.000 0.510 63 I N 1.926 122.546 120.570 0.083 0.000 2.378 63 I HA 0.516 4.702 4.170 0.026 0.000 0.291 63 I C -1.057 175.227 176.117 0.278 0.000 0.992 63 I CA -0.742 60.644 61.300 0.143 0.000 1.154 63 I CB 1.232 39.314 38.000 0.136 0.000 1.315 63 I HN 0.920 nan 8.210 nan 0.000 0.448 64 D N 5.454 126.005 120.400 0.251 0.000 2.478 64 D HA 0.137 4.793 4.640 0.026 0.000 0.263 64 D C 0.658 177.064 176.300 0.176 0.000 1.153 64 D CA -0.497 53.668 54.000 0.276 0.000 1.038 64 D CB 0.702 41.581 40.800 0.133 0.000 1.120 64 D HN 0.585 nan 8.370 nan 0.000 0.564 65 F N -0.051 119.647 119.950 -0.419 0.000 2.186 65 F HA 0.050 4.592 4.527 0.026 0.000 0.299 65 F C -0.996 174.675 175.800 -0.214 0.000 1.090 65 F CA 0.505 58.036 58.000 -0.781 0.000 1.307 65 F CB -0.606 37.796 39.000 -0.997 0.000 1.019 65 F HN 0.243 nan 8.300 nan 0.000 0.489 66 P HA -0.189 nan 4.420 nan 0.000 0.215 66 P C 1.048 178.236 177.300 -0.187 0.000 1.153 66 P CA 1.935 64.876 63.100 -0.265 0.000 0.853 66 P CB -0.074 31.556 31.700 -0.116 0.000 0.788 67 E N -1.438 118.717 120.200 -0.075 0.000 2.051 67 E HA -0.201 4.165 4.350 0.026 0.000 0.192 67 E C 1.863 178.443 176.600 -0.032 0.000 0.991 67 E CA 0.908 57.288 56.400 -0.033 0.000 0.799 67 E CB -0.715 29.002 29.700 0.028 0.000 0.748 67 E HN 0.203 nan 8.360 nan 0.000 0.449 68 F N 1.347 121.221 119.950 -0.128 0.000 2.126 68 F HA -0.216 4.327 4.527 0.026 0.000 0.299 68 F C 2.032 177.658 175.800 -0.290 0.000 1.096 68 F CA 1.218 59.146 58.000 -0.121 0.000 1.255 68 F CB 0.020 39.111 39.000 0.150 0.000 0.997 68 F HN -0.033 nan 8.300 nan 0.000 0.479 69 L N -0.613 120.420 121.223 -0.316 0.000 2.056 69 L HA -0.222 4.134 4.340 0.026 0.000 0.207 69 L C 2.317 178.974 176.870 -0.355 0.000 1.078 69 L CA 1.869 56.451 54.840 -0.430 0.000 0.749 69 L CB -0.851 40.905 42.059 -0.504 0.000 0.901 69 L HN 0.182 nan 8.230 nan 0.000 0.433 70 T N -0.302 114.091 114.554 -0.268 0.000 2.746 70 T HA -0.255 4.110 4.350 0.026 0.000 0.267 70 T C 1.862 176.421 174.700 -0.235 0.000 1.039 70 T CA 1.496 63.475 62.100 -0.202 0.000 1.142 70 T CB -0.160 68.622 68.868 -0.143 0.000 0.866 70 T HN 0.241 nan 8.240 nan 0.000 0.444 71 M N 0.735 120.160 119.600 -0.292 0.000 2.099 71 M HA -0.040 4.456 4.480 0.026 0.000 0.262 71 M C 2.038 178.094 176.300 -0.407 0.000 1.067 71 M CA 1.720 56.833 55.300 -0.311 0.000 1.124 71 M CB -0.680 31.725 32.600 -0.325 0.000 1.353 71 M HN 0.152 nan 8.290 nan 0.000 0.410 72 M N 0.584 119.793 119.600 -0.652 0.000 2.149 72 M HA -0.141 4.355 4.480 0.026 0.000 0.261 72 M C 2.420 178.421 176.300 -0.499 0.000 1.064 72 M CA 1.799 56.613 55.300 -0.811 0.000 1.102 72 M CB -1.915 29.721 32.600 -1.606 0.000 1.369 72 M HN 0.442 nan 8.290 nan 0.000 0.408 73 A N 0.196 122.808 122.820 -0.346 0.000 1.873 73 A HA -0.237 4.099 4.320 0.026 0.000 0.218 73 A C 2.394 179.926 177.584 -0.086 0.000 1.193 73 A CA 2.267 54.232 52.037 -0.119 0.000 0.629 73 A CB -0.816 18.131 19.000 -0.088 0.000 0.826 73 A HN 0.502 nan 8.150 nan 0.000 0.447 74 R N -0.201 120.229 120.500 -0.117 0.000 2.075 74 R HA -0.143 4.213 4.340 0.026 0.000 0.232 74 R C 2.334 178.589 176.300 -0.075 0.000 1.126 74 R CA 1.816 57.866 56.100 -0.083 0.000 0.963 74 R CB -0.291 29.956 30.300 -0.089 0.000 0.858 74 R HN 0.573 nan 8.270 nan 0.000 0.435 75 K N 0.418 120.749 120.400 -0.115 0.000 2.063 75 K HA -0.214 4.122 4.320 0.026 0.000 0.208 75 K C 2.140 178.717 176.600 -0.038 0.000 1.048 75 K CA 1.888 58.121 56.287 -0.091 0.000 0.928 75 K CB -0.168 32.246 32.500 -0.142 0.000 0.713 75 K HN 0.232 nan 8.250 nan 0.000 0.442 76 M N 0.479 120.064 119.600 -0.024 0.000 2.086 76 M HA -0.198 4.297 4.480 0.026 0.000 0.261 76 M C 1.688 178.014 176.300 0.043 0.000 1.067 76 M CA 1.743 57.077 55.300 0.056 0.000 1.116 76 M CB 0.008 32.695 32.600 0.145 0.000 1.348 76 M HN -0.034 nan 8.290 nan 0.000 0.407 77 K N 0.935 121.349 120.400 0.024 0.000 2.063 77 K HA -0.145 4.191 4.320 0.026 0.000 0.208 77 K C 1.387 177.998 176.600 0.020 0.000 1.048 77 K CA 1.768 58.068 56.287 0.021 0.000 0.928 77 K CB -0.700 31.804 32.500 0.008 0.000 0.713 77 K HN 0.421 nan 8.250 nan 0.000 0.442 78 D N -0.762 119.644 120.400 0.009 0.000 2.144 78 D HA -0.093 4.563 4.640 0.026 0.000 0.200 78 D C 1.696 178.012 176.300 0.028 0.000 0.978 78 D CA 1.238 55.246 54.000 0.013 0.000 0.833 78 D CB -0.375 40.425 40.800 -0.001 0.000 0.961 78 D HN 0.142 nan 8.370 nan 0.000 0.470 79 T N 0.839 115.409 114.554 0.027 0.000 2.737 79 T HA -0.120 4.246 4.350 0.026 0.000 0.265 79 T C 1.265 175.992 174.700 0.046 0.000 1.038 79 T CA 1.197 63.319 62.100 0.036 0.000 1.144 79 T CB -0.249 68.642 68.868 0.039 0.000 0.866 79 T HN 0.060 nan 8.240 nan 0.000 0.434 80 D N 1.058 121.486 120.400 0.047 0.000 2.087 80 D HA -0.068 4.588 4.640 0.026 0.000 0.192 80 D C 2.491 178.826 176.300 0.058 0.000 0.993 80 D CA 1.165 55.195 54.000 0.051 0.000 0.828 80 D CB -0.602 40.226 40.800 0.047 0.000 0.968 80 D HN 0.212 nan 8.370 nan 0.000 0.448 81 S N 0.481 116.214 115.700 0.054 0.000 2.372 81 S HA -0.188 4.297 4.470 0.026 0.000 0.227 81 S C 1.759 176.415 174.600 0.094 0.000 1.044 81 S CA 1.106 59.344 58.200 0.063 0.000 1.050 81 S CB -0.167 63.061 63.200 0.046 0.000 0.901 81 S HN 0.279 nan 8.310 nan 0.000 0.447 82 E N 0.835 121.091 120.200 0.094 0.000 2.106 82 E HA -0.101 4.264 4.350 0.026 0.000 0.192 82 E C 2.109 178.790 176.600 0.134 0.000 0.984 82 E CA 0.728 57.210 56.400 0.137 0.000 0.806 82 E CB -0.196 29.565 29.700 0.101 0.000 0.750 82 E HN 0.635 nan 8.360 nan 0.000 0.458 83 E N 0.640 120.893 120.200 0.089 0.000 2.077 83 E HA -0.178 4.187 4.350 0.026 0.000 0.193 83 E C 2.001 178.665 176.600 0.107 0.000 0.989 83 E CA 0.880 57.326 56.400 0.076 0.000 0.800 83 E CB -0.074 29.659 29.700 0.055 0.000 0.746 83 E HN 0.348 nan 8.360 nan 0.000 0.452 84 E N 0.655 120.924 120.200 0.115 0.000 2.072 84 E HA -0.144 4.221 4.350 0.026 0.000 0.191 84 E C 2.147 178.864 176.600 0.195 0.000 0.985 84 E CA 0.791 57.270 56.400 0.130 0.000 0.801 84 E CB -0.052 29.711 29.700 0.104 0.000 0.750 84 E HN 0.284 nan 8.360 nan 0.000 0.452 85 I N 0.492 121.202 120.570 0.232 0.000 2.353 85 I HA -0.181 4.004 4.170 0.026 0.000 0.248 85 I C 2.503 178.918 176.117 0.496 0.000 1.119 85 I CA 0.641 62.150 61.300 0.349 0.000 1.417 85 I CB -0.030 38.149 38.000 0.297 0.000 1.078 85 I HN -0.041 nan 8.210 nan 0.000 0.421 86 R N 1.173 121.909 120.500 0.392 0.000 2.092 86 R HA -0.116 4.239 4.340 0.026 0.000 0.231 86 R C 2.036 178.474 176.300 0.230 0.000 1.119 86 R CA 1.303 57.573 56.100 0.283 0.000 0.970 86 R CB -0.200 30.121 30.300 0.036 0.000 0.864 86 R HN 0.336 nan 8.270 nan 0.000 0.440 87 E N -0.641 119.673 120.200 0.190 0.000 2.038 87 E HA -0.203 4.162 4.350 0.026 0.000 0.195 87 E C 1.905 178.611 176.600 0.177 0.000 1.000 87 E CA 1.371 57.859 56.400 0.147 0.000 0.803 87 E CB -0.208 29.564 29.700 0.120 0.000 0.750 87 E HN 0.422 nan 8.360 nan 0.000 0.448 88 A N 0.866 123.837 122.820 0.251 0.000 1.908 88 A HA -0.223 4.112 4.320 0.026 0.000 0.218 88 A C 2.006 179.764 177.584 0.290 0.000 1.181 88 A CA 1.405 53.644 52.037 0.337 0.000 0.627 88 A CB -0.812 18.476 19.000 0.481 0.000 0.818 88 A HN 0.380 nan 8.150 nan 0.000 0.445 89 F N 0.468 120.391 119.950 -0.045 0.000 2.134 89 F HA -0.132 4.411 4.527 0.027 0.000 0.299 89 F C 2.400 178.126 175.800 -0.123 0.000 1.097 89 F CA 1.797 59.515 58.000 -0.470 0.000 1.264 89 F CB -0.183 38.611 39.000 -0.344 0.000 1.001 89 F HN 0.097 nan 8.300 nan 0.000 0.479 90 R N -0.219 120.333 120.500 0.086 0.000 2.120 90 R HA -0.116 4.240 4.340 0.026 0.000 0.234 90 R C 2.145 178.419 176.300 -0.044 0.000 1.123 90 R CA 1.445 57.554 56.100 0.016 0.000 0.975 90 R CB -0.696 29.644 30.300 0.067 0.000 0.866 90 R HN 0.265 nan 8.270 nan 0.000 0.446 91 V N 0.431 120.342 119.914 -0.004 0.000 2.343 91 V HA -0.239 3.896 4.120 0.026 0.000 0.247 91 V C 1.883 177.892 176.094 -0.141 0.000 1.051 91 V CA 1.763 64.024 62.300 -0.065 0.000 1.036 91 V CB -0.499 31.280 31.823 -0.073 0.000 0.654 91 V HN 0.157 nan 8.190 nan 0.000 0.451 92 F N 0.131 119.946 119.950 -0.225 0.000 2.186 92 F HA -0.029 4.507 4.527 0.014 0.000 0.299 92 F C 1.360 176.990 175.800 -0.283 0.000 1.090 92 F CA 1.282 59.136 58.000 -0.243 0.000 1.307 92 F CB -0.108 38.685 39.000 -0.346 0.000 1.019 92 F HN 0.162 nan 8.300 nan 0.000 0.489 93 D N 0.393 120.650 120.400 -0.238 0.000 2.494 93 D HA 0.054 4.710 4.640 0.026 0.000 0.217 93 D C 1.180 177.410 176.300 -0.118 0.000 1.153 93 D CA 0.099 53.946 54.000 -0.254 0.000 0.954 93 D CB 0.388 40.910 40.800 -0.463 0.000 1.034 93 D HN 0.045 nan 8.370 nan 0.000 0.518 94 K N 1.840 122.197 120.400 -0.071 0.000 2.026 94 K HA -0.163 4.173 4.320 0.026 0.000 0.208 94 K C 0.940 177.517 176.600 -0.039 0.000 1.048 94 K CA 1.491 57.748 56.287 -0.050 0.000 0.929 94 K CB 0.212 32.681 32.500 -0.051 0.000 0.713 94 K HN 0.403 nan 8.250 nan 0.000 0.439 95 D N -1.063 119.319 120.400 -0.030 0.000 2.336 95 D HA 0.024 4.679 4.640 0.026 0.000 0.229 95 D C 0.821 177.121 176.300 0.000 0.000 1.061 95 D CA 0.671 54.663 54.000 -0.013 0.000 0.875 95 D CB -0.096 40.702 40.800 -0.003 0.000 0.904 95 D HN 0.340 nan 8.370 nan 0.000 0.525 96 G N 1.586 110.381 108.800 -0.007 0.000 2.258 96 G HA2 -0.414 3.561 3.960 0.026 0.000 0.274 96 G HA3 -0.414 3.561 3.960 0.026 0.000 0.274 96 G C 0.545 175.462 174.900 0.029 0.000 1.021 96 G CA 0.643 45.748 45.100 0.009 0.000 0.798 96 G HN 0.726 nan 8.290 nan 0.000 0.507 97 N N -0.994 117.734 118.700 0.046 0.000 2.314 97 N HA 0.373 5.129 4.740 0.026 0.000 0.200 97 N C 1.716 177.233 175.510 0.012 0.000 1.135 97 N CA 0.438 53.528 53.050 0.067 0.000 0.835 97 N CB 0.200 38.763 38.487 0.127 0.000 0.989 97 N HN 1.208 nan 8.380 nan 0.000 0.478 98 G N -0.581 108.231 108.800 0.020 0.000 2.184 98 G HA2 -0.314 3.661 3.960 0.026 0.000 0.264 98 G HA3 -0.314 3.661 3.960 0.026 0.000 0.264 98 G C -0.483 174.316 174.900 -0.169 0.000 0.975 98 G CA 0.510 45.571 45.100 -0.064 0.000 0.642 98 G HN 0.482 nan 8.290 nan 0.000 0.536 99 Y N -0.579 119.862 120.300 0.236 0.000 2.446 99 Y HA 0.695 5.260 4.550 0.024 0.000 0.345 99 Y C 0.616 176.553 175.900 0.062 0.000 0.984 99 Y CA -1.284 56.938 58.100 0.203 0.000 1.058 99 Y CB 1.508 40.039 38.460 0.120 0.000 1.220 99 Y HN 0.061 nan 8.280 nan 0.000 0.455 100 I N 3.011 123.687 120.570 0.177 0.000 2.315 100 I HA 0.259 4.444 4.170 0.026 0.000 0.291 100 I C 0.195 176.372 176.117 0.100 0.000 1.006 100 I CA -0.335 60.979 61.300 0.023 0.000 1.265 100 I CB 1.056 39.026 38.000 -0.050 0.000 1.387 100 I HN 0.694 nan 8.210 nan 0.000 0.475 101 S N 4.900 120.646 115.700 0.076 0.000 2.686 101 S HA 0.512 4.998 4.470 0.026 0.000 0.270 101 S C 1.220 175.862 174.600 0.069 0.000 1.194 101 S CA -0.154 58.086 58.200 0.067 0.000 0.990 101 S CB 1.592 64.819 63.200 0.046 0.000 1.029 101 S HN 0.674 nan 8.310 nan 0.000 0.560 102 A N 1.091 123.944 122.820 0.056 0.000 1.865 102 A HA 0.120 4.455 4.320 0.026 0.000 0.217 102 A C 2.434 180.056 177.584 0.063 0.000 1.191 102 A CA 2.016 54.088 52.037 0.059 0.000 0.623 102 A CB -1.831 17.195 19.000 0.042 0.000 0.826 102 A HN 1.392 nan 8.150 nan 0.000 0.444 103 A N -0.457 122.392 122.820 0.048 0.000 1.940 103 A HA -0.215 4.120 4.320 0.026 0.000 0.219 103 A C 1.948 179.572 177.584 0.067 0.000 1.176 103 A CA 1.855 53.920 52.037 0.046 0.000 0.631 103 A CB -0.536 18.474 19.000 0.016 0.000 0.814 103 A HN 0.671 nan 8.150 nan 0.000 0.446 104 E N -1.004 119.233 120.200 0.061 0.000 2.072 104 E HA -0.132 4.234 4.350 0.026 0.000 0.190 104 E C 1.968 178.644 176.600 0.125 0.000 0.982 104 E CA 1.052 57.496 56.400 0.073 0.000 0.803 104 E CB -0.215 29.512 29.700 0.045 0.000 0.755 104 E HN 0.511 nan 8.360 nan 0.000 0.453 105 L N 1.428 122.739 121.223 0.148 0.000 2.046 105 L HA -0.160 4.195 4.340 0.026 0.000 0.208 105 L C 2.294 179.255 176.870 0.152 0.000 1.077 105 L CA 1.773 56.745 54.840 0.220 0.000 0.747 105 L CB -0.323 41.854 42.059 0.197 0.000 0.896 105 L HN -0.081 nan 8.230 nan 0.000 0.432 106 R N -1.769 118.801 120.500 0.117 0.000 2.075 106 R HA -0.237 4.118 4.340 0.026 0.000 0.232 106 R C 2.469 178.814 176.300 0.075 0.000 1.126 106 R CA 1.623 57.776 56.100 0.088 0.000 0.963 106 R CB -0.424 29.922 30.300 0.076 0.000 0.858 106 R HN 0.604 nan 8.270 nan 0.000 0.435 107 H N -0.227 118.841 119.070 -0.002 0.000 2.353 107 H HA -0.079 4.489 4.556 0.020 0.000 0.300 107 H C 1.796 177.089 175.328 -0.059 0.000 1.090 107 H CA 2.150 58.182 56.048 -0.027 0.000 1.327 107 H CB -0.015 29.729 29.762 -0.030 0.000 1.383 107 H HN 0.019 nan 8.280 nan 0.000 0.508 108 V N 0.217 120.093 119.914 -0.064 0.000 2.323 108 V HA -0.244 3.891 4.120 0.026 0.000 0.244 108 V C 2.521 178.500 176.094 -0.191 0.000 1.041 108 V CA 1.625 63.788 62.300 -0.228 0.000 1.025 108 V CB -0.487 31.075 31.823 -0.435 0.000 0.656 108 V HN 0.445 nan 8.190 nan 0.000 0.451 109 M N 0.021 119.581 119.600 -0.066 0.000 2.106 109 M HA -0.203 4.293 4.480 0.026 0.000 0.259 109 M C 2.293 178.564 176.300 -0.049 0.000 1.068 109 M CA 2.094 57.387 55.300 -0.012 0.000 1.100 109 M CB -1.705 30.930 32.600 0.059 0.000 1.351 109 M HN 0.401 nan 8.290 nan 0.000 0.404 110 T N 1.035 115.544 114.554 -0.076 0.000 2.759 110 T HA -0.127 4.239 4.350 0.026 0.000 0.269 110 T C 1.576 176.208 174.700 -0.114 0.000 1.042 110 T CA 1.365 63.412 62.100 -0.088 0.000 1.140 110 T CB -0.267 68.532 68.868 -0.114 0.000 0.864 110 T HN 0.326 nan 8.240 nan 0.000 0.455 111 N N 0.797 119.397 118.700 -0.167 0.000 2.457 111 N HA 0.031 4.786 4.740 0.026 0.000 0.180 111 N C 0.815 176.261 175.510 -0.107 0.000 1.050 111 N CA 0.460 53.415 53.050 -0.158 0.000 0.906 111 N CB -0.130 38.224 38.487 -0.222 0.000 0.968 111 N HN 0.251 nan 8.380 nan 0.000 0.445 112 L N -0.482 120.687 121.223 -0.090 0.000 2.629 112 L HA 0.321 4.676 4.340 0.026 0.000 0.230 112 L C 1.368 178.224 176.870 -0.025 0.000 1.151 112 L CA -0.012 54.799 54.840 -0.048 0.000 0.924 112 L CB -0.688 41.355 42.059 -0.025 0.000 1.137 112 L HN 0.197 nan 8.230 nan 0.000 0.457 113 G N -1.538 107.243 108.800 -0.033 0.000 2.141 113 G HA2 -0.190 3.786 3.960 0.026 0.000 0.231 113 G HA3 -0.190 3.786 3.960 0.026 0.000 0.231 113 G C 0.355 175.248 174.900 -0.011 0.000 0.984 113 G CA -0.067 45.021 45.100 -0.021 0.000 0.660 113 G HN 0.291 nan 8.290 nan 0.000 0.525 117 T N -3.678 110.888 114.554 0.021 0.000 2.726 117 T HA 0.134 4.499 4.350 0.026 0.000 0.294 117 T C 0.641 175.356 174.700 0.025 0.000 1.013 117 T CA -0.400 61.712 62.100 0.020 0.000 0.996 117 T CB 0.858 69.736 68.868 0.016 0.000 1.016 117 T HN 0.577 nan 8.240 nan 0.000 0.529 118 D N -0.213 120.201 120.400 0.023 0.000 2.149 118 D HA -0.116 4.539 4.640 0.026 0.000 0.198 118 D C 1.863 178.177 176.300 0.023 0.000 0.990 118 D CA 1.028 55.043 54.000 0.025 0.000 0.839 118 D CB -0.133 40.679 40.800 0.021 0.000 0.948 118 D HN 0.736 nan 8.370 nan 0.000 0.460 119 E N 0.841 121.052 120.200 0.019 0.000 2.106 119 E HA -0.163 4.203 4.350 0.026 0.000 0.192 119 E C 1.662 178.274 176.600 0.019 0.000 0.984 119 E CA 0.760 57.171 56.400 0.017 0.000 0.806 119 E CB 0.188 29.896 29.700 0.014 0.000 0.750 119 E HN 0.397 nan 8.360 nan 0.000 0.458 120 E N -0.181 120.031 120.200 0.021 0.000 2.107 120 E HA -0.112 4.253 4.350 0.026 0.000 0.191 120 E C 2.194 178.813 176.600 0.031 0.000 0.982 120 E CA 0.948 57.362 56.400 0.024 0.000 0.809 120 E CB 0.176 29.890 29.700 0.023 0.000 0.756 120 E HN 0.082 nan 8.360 nan 0.000 0.459 121 V N 1.882 121.818 119.914 0.037 0.000 2.427 121 V HA -0.215 3.921 4.120 0.026 0.000 0.248 121 V C 1.548 177.668 176.094 0.043 0.000 1.051 121 V CA 1.798 64.126 62.300 0.048 0.000 1.048 121 V CB -0.388 31.468 31.823 0.056 0.000 0.666 121 V HN 0.175 nan 8.190 nan 0.000 0.456 122 D N -0.199 120.221 120.400 0.034 0.000 2.149 122 D HA -0.189 4.467 4.640 0.026 0.000 0.198 122 D C 2.160 178.475 176.300 0.026 0.000 0.990 122 D CA 1.354 55.371 54.000 0.029 0.000 0.839 122 D CB -0.081 40.732 40.800 0.022 0.000 0.948 122 D HN 0.556 nan 8.370 nan 0.000 0.460 123 E N -0.302 119.912 120.200 0.024 0.000 2.047 123 E HA -0.129 4.236 4.350 0.026 0.000 0.191 123 E C 2.129 178.742 176.600 0.021 0.000 0.987 123 E CA 0.707 57.118 56.400 0.019 0.000 0.799 123 E CB 0.040 29.750 29.700 0.017 0.000 0.752 123 E HN 0.201 nan 8.360 nan 0.000 0.449 124 M N 0.316 119.932 119.600 0.028 0.000 2.108 124 M HA -0.200 4.296 4.480 0.026 0.000 0.261 124 M C 2.139 178.460 176.300 0.035 0.000 1.066 124 M CA 1.055 56.373 55.300 0.030 0.000 1.107 124 M CB -0.214 32.411 32.600 0.042 0.000 1.356 124 M HN 0.189 nan 8.290 nan 0.000 0.406 125 I N 0.231 120.827 120.570 0.044 0.000 2.127 125 I HA -0.267 3.918 4.170 0.026 0.000 0.241 125 I C 2.465 178.605 176.117 0.039 0.000 1.075 125 I CA 1.731 63.062 61.300 0.051 0.000 1.334 125 I CB -1.258 36.773 38.000 0.051 0.000 1.040 125 I HN 0.346 nan 8.210 nan 0.000 0.405 126 R N 0.314 120.831 120.500 0.028 0.000 2.105 126 R HA -0.218 4.138 4.340 0.026 0.000 0.239 126 R C 2.187 178.497 176.300 0.016 0.000 1.135 126 R CA 1.472 57.584 56.100 0.020 0.000 0.967 126 R CB -0.280 30.029 30.300 0.015 0.000 0.861 126 R HN 0.467 nan 8.270 nan 0.000 0.442 127 E N -0.224 119.984 120.200 0.013 0.000 2.110 127 E HA -0.172 4.193 4.350 0.026 0.000 0.193 127 E C 1.499 178.100 176.600 0.001 0.000 0.988 127 E CA 1.321 57.724 56.400 0.004 0.000 0.804 127 E CB 0.070 29.770 29.700 -0.000 0.000 0.745 127 E HN 0.379 nan 8.360 nan 0.000 0.458 128 A N 0.327 123.153 122.820 0.010 0.000 2.169 128 A HA -0.013 4.323 4.320 0.026 0.000 0.210 128 A C 0.839 178.442 177.584 0.032 0.000 1.168 128 A CA 0.052 52.097 52.037 0.012 0.000 0.813 128 A CB 0.313 19.324 19.000 0.019 0.000 0.861 128 A HN 0.101 nan 8.150 nan 0.000 0.481 129 D N 0.736 121.158 120.400 0.037 0.000 2.600 129 D HA 0.213 4.868 4.640 0.026 0.000 0.226 129 D C 0.996 177.315 176.300 0.032 0.000 1.119 129 D CA -0.150 53.877 54.000 0.046 0.000 1.051 129 D CB -0.642 40.182 40.800 0.040 0.000 1.106 129 D HN 0.411 nan 8.370 nan 0.000 0.491 130 I N 0.962 121.551 120.570 0.032 0.000 2.194 130 I HA -0.292 3.894 4.170 0.026 0.000 0.246 130 I C 1.492 177.623 176.117 0.024 0.000 1.093 130 I CA 1.361 62.675 61.300 0.023 0.000 1.355 130 I CB -0.079 37.933 38.000 0.021 0.000 1.046 130 I HN 0.333 nan 8.210 nan 0.000 0.413 131 D N 0.449 120.869 120.400 0.034 0.000 2.358 131 D HA 0.092 4.748 4.640 0.026 0.000 0.224 131 D C 1.308 177.619 176.300 0.018 0.000 1.123 131 D CA 0.223 54.240 54.000 0.029 0.000 0.833 131 D CB -0.448 40.377 40.800 0.042 0.000 0.946 131 D HN 0.246 nan 8.370 nan 0.000 0.505 132 G N 2.269 111.079 108.800 0.016 0.000 2.441 132 G HA2 -0.334 3.642 3.960 0.026 0.000 0.298 132 G HA3 -0.334 3.642 3.960 0.026 0.000 0.298 132 G C 0.566 175.462 174.900 -0.006 0.000 0.949 132 G CA 0.756 45.860 45.100 0.006 0.000 1.072 132 G HN 0.633 nan 8.290 nan 0.000 0.512 133 D N -0.601 119.790 120.400 -0.014 0.000 2.342 133 D HA 0.279 4.934 4.640 0.026 0.000 0.221 133 D C 1.646 177.910 176.300 -0.060 0.000 1.101 133 D CA 0.504 54.473 54.000 -0.052 0.000 0.837 133 D CB -0.442 40.300 40.800 -0.096 0.000 0.938 133 D HN 1.335 nan 8.370 nan 0.000 0.508 134 G N 0.231 109.017 108.800 -0.024 0.000 2.184 134 G HA2 -0.282 3.693 3.960 0.026 0.000 0.264 134 G HA3 -0.282 3.693 3.960 0.026 0.000 0.264 134 G C 0.172 175.073 174.900 0.001 0.000 0.975 134 G CA 0.508 45.600 45.100 -0.014 0.000 0.642 134 G HN 0.521 nan 8.290 nan 0.000 0.536 135 Q N -1.764 118.043 119.800 0.012 0.000 2.626 135 Q HA 0.602 4.957 4.340 0.026 0.000 0.300 135 Q C -1.185 174.905 176.000 0.150 0.000 0.988 135 Q CA -0.889 54.953 55.803 0.064 0.000 0.761 135 Q CB 2.709 31.455 28.738 0.013 0.000 1.494 135 Q HN 0.268 nan 8.270 nan 0.000 0.439 136 V N 2.805 122.858 119.914 0.233 0.000 2.357 136 V HA 0.263 4.398 4.120 0.026 0.000 0.284 136 V C -0.273 176.087 176.094 0.443 0.000 1.018 136 V CA -0.766 61.706 62.300 0.286 0.000 0.841 136 V CB 0.857 32.825 31.823 0.241 0.000 0.991 136 V HN 0.756 nan 8.190 nan 0.000 0.437 137 N N 3.216 122.157 118.700 0.403 0.000 2.476 137 N HA 0.180 4.936 4.740 0.026 0.000 0.287 137 N C 0.829 176.422 175.510 0.137 0.000 1.262 137 N CA -0.602 52.616 53.050 0.280 0.000 0.980 137 N CB 0.475 39.063 38.487 0.167 0.000 1.163 137 N HN 0.417 nan 8.380 nan 0.000 0.592 138 Y N -0.787 119.281 120.300 -0.387 0.000 2.163 138 Y HA -0.080 4.486 4.550 0.026 0.000 0.288 138 Y C 2.321 178.143 175.900 -0.129 0.000 1.136 138 Y CA 2.062 59.814 58.100 -0.579 0.000 1.147 138 Y CB -0.222 37.825 38.460 -0.689 0.000 0.987 138 Y HN 0.808 nan 8.280 nan 0.000 0.509 139 E N 0.108 120.295 120.200 -0.023 0.000 2.058 139 E HA -0.278 4.087 4.350 0.026 0.000 0.194 139 E C 1.946 178.506 176.600 -0.067 0.000 0.997 139 E CA 1.936 58.307 56.400 -0.048 0.000 0.801 139 E CB -0.171 29.540 29.700 0.019 0.000 0.746 139 E HN 0.669 nan 8.360 nan 0.000 0.450 140 E N -0.340 119.869 120.200 0.017 0.000 2.072 140 E HA -0.168 4.197 4.350 0.026 0.000 0.191 140 E C 1.857 178.469 176.600 0.019 0.000 0.985 140 E CA 0.951 57.372 56.400 0.035 0.000 0.801 140 E CB -0.266 29.493 29.700 0.099 0.000 0.750 140 E HN 0.280 nan 8.360 nan 0.000 0.452 141 F N 1.182 121.076 119.950 -0.095 0.000 2.120 141 F HA -0.279 4.258 4.527 0.018 0.000 0.300 141 F C 2.026 177.684 175.800 -0.236 0.000 1.095 141 F CA 1.283 59.208 58.000 -0.125 0.000 1.249 141 F CB -0.234 38.770 39.000 0.007 0.000 0.995 141 F HN -0.175 nan 8.300 nan 0.000 0.480 142 V N -0.056 119.645 119.914 -0.355 0.000 2.323 142 V HA -0.297 3.838 4.120 0.026 0.000 0.244 142 V C 2.354 178.277 176.094 -0.284 0.000 1.041 142 V CA 2.118 64.172 62.300 -0.410 0.000 1.025 142 V CB -0.854 30.720 31.823 -0.415 0.000 0.656 142 V HN 0.396 nan 8.190 nan 0.000 0.451 143 Q N -0.951 118.732 119.800 -0.195 0.000 2.181 143 Q HA -0.268 4.087 4.340 0.026 0.000 0.205 143 Q C 2.155 178.067 176.000 -0.148 0.000 0.980 143 Q CA 1.992 57.714 55.803 -0.136 0.000 0.862 143 Q CB -0.117 28.570 28.738 -0.085 0.000 0.905 143 Q HN 0.539 nan 8.270 nan 0.000 0.429 144 M N -0.624 118.866 119.600 -0.183 0.000 2.254 144 M HA -0.090 4.405 4.480 0.026 0.000 0.265 144 M C 1.615 177.772 176.300 -0.239 0.000 1.066 144 M CA 1.169 56.357 55.300 -0.187 0.000 1.123 144 M CB 0.090 32.578 32.600 -0.187 0.000 1.388 144 M HN 0.226 nan 8.290 nan 0.000 0.425 145 M N -0.004 119.385 119.600 -0.351 0.000 2.213 145 M HA -0.038 4.457 4.480 0.026 0.000 0.263 145 M C 0.641 176.825 176.300 -0.193 0.000 1.062 145 M CA 1.019 56.124 55.300 -0.325 0.000 1.105 145 M CB -1.962 30.387 32.600 -0.420 0.000 1.385 145 M HN 0.313 nan 8.290 nan 0.000 0.417 146 T N -0.600 113.855 114.554 -0.164 0.000 2.837 146 T HA 0.692 5.057 4.350 0.026 0.000 0.285 146 T C -0.014 174.635 174.700 -0.085 0.000 0.984 146 T CA -0.920 61.111 62.100 -0.114 0.000 1.049 146 T CB 1.951 70.755 68.868 -0.105 0.000 0.947 146 T HN 0.247 nan 8.240 nan 0.000 0.472 147 A N 3.681 126.462 122.820 -0.066 0.000 2.450 147 A HA 0.616 4.951 4.320 0.026 0.000 0.255 147 A C 0.433 177.991 177.584 -0.045 0.000 1.096 147 A CA -0.542 51.463 52.037 -0.052 0.000 0.778 147 A CB 0.000 18.975 19.000 -0.042 0.000 1.031 147 A HN 1.072 nan 8.150 nan 0.000 0.494 148 K N 0.000 120.376 120.400 -0.040 0.000 2.780 148 K HA 0.000 4.335 4.320 0.026 0.000 0.191 148 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 148 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543