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 2ivb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.885 125.460 120.570 0.007 0.000 2.845 2 I HA 0.079 4.251 4.170 0.004 0.000 0.296 2 I C -0.581 175.540 176.117 0.007 0.000 1.216 2 I CA 0.803 62.108 61.300 0.009 0.000 1.438 2 I CB 0.251 38.256 38.000 0.009 0.000 1.342 2 I HN 0.588 nan 8.210 nan 0.000 0.577 3 Q N 6.079 125.884 119.800 0.008 0.000 2.372 3 Q HA 0.499 4.841 4.340 0.004 0.000 0.273 3 Q C -1.097 174.906 176.000 0.006 0.000 1.078 3 Q CA -0.735 55.072 55.803 0.006 0.000 0.806 3 Q CB 2.187 30.929 28.738 0.006 0.000 1.332 3 Q HN 0.739 nan 8.270 nan 0.000 0.435 4 S N 0.933 116.635 115.700 0.003 0.000 2.569 4 S HA 0.635 5.108 4.470 0.004 0.000 0.280 4 S C -0.568 174.032 174.600 -0.001 0.000 1.111 4 S CA -0.875 57.327 58.200 0.002 0.000 0.887 4 S CB 2.406 65.607 63.200 0.002 0.000 1.095 4 S HN 0.350 nan 8.310 nan 0.000 0.476 5 Q N 0.865 120.663 119.800 -0.003 0.000 2.193 5 Q HA 0.536 4.879 4.340 0.004 0.000 0.246 5 Q C 0.654 176.650 176.000 -0.005 0.000 0.959 5 Q CA -0.536 55.264 55.803 -0.004 0.000 0.904 5 Q CB 1.686 30.420 28.738 -0.007 0.000 1.238 5 Q HN 0.947 nan 8.270 nan 0.000 0.469 6 I N -2.582 117.985 120.570 -0.005 0.000 4.439 6 I HA 0.367 4.540 4.170 0.004 0.000 0.331 6 I C 0.011 176.124 176.117 -0.007 0.000 1.345 6 I CA -0.235 61.061 61.300 -0.006 0.000 1.193 6 I CB 0.755 38.752 38.000 -0.005 0.000 1.221 6 I HN 0.252 nan 8.210 nan 0.000 0.429 7 N N 2.097 120.793 118.700 -0.007 0.000 2.461 7 N HA 0.291 5.034 4.740 0.004 0.000 0.284 7 N C 0.782 176.287 175.510 -0.008 0.000 1.049 7 N CA -0.816 52.230 53.050 -0.007 0.000 0.889 7 N CB 1.579 40.062 38.487 -0.006 0.000 1.365 7 N HN 0.287 nan 8.380 nan 0.000 0.499 8 R N 2.572 123.066 120.500 -0.010 0.000 2.193 8 R HA 0.013 4.356 4.340 0.004 0.000 0.229 8 R C 0.266 176.560 176.300 -0.010 0.000 1.110 8 R CA 0.813 56.905 56.100 -0.012 0.000 0.988 8 R CB -0.250 30.041 30.300 -0.015 0.000 0.871 8 R HN 0.342 nan 8.270 nan 0.000 0.458 9 N N 1.215 119.910 118.700 -0.008 0.000 2.309 9 N HA -0.074 4.668 4.740 0.004 0.000 0.182 9 N C 1.609 177.116 175.510 -0.005 0.000 1.018 9 N CA 0.911 53.958 53.050 -0.006 0.000 0.876 9 N CB -0.080 38.404 38.487 -0.005 0.000 0.972 9 N HN 0.201 nan 8.380 nan 0.000 0.434 10 I N 1.247 121.814 120.570 -0.005 0.000 2.099 10 I HA -0.218 3.954 4.170 0.004 0.000 0.239 10 I C 2.134 178.248 176.117 -0.005 0.000 1.066 10 I CA 1.278 62.576 61.300 -0.004 0.000 1.324 10 I CB -0.834 37.164 38.000 -0.004 0.000 1.037 10 I HN 0.126 nan 8.210 nan 0.000 0.401 11 R N 0.398 120.893 120.500 -0.008 0.000 2.148 11 R HA 0.001 4.344 4.340 0.004 0.000 0.223 11 R C 2.279 178.573 176.300 -0.009 0.000 1.088 11 R CA 0.706 56.800 56.100 -0.010 0.000 0.985 11 R CB -0.500 29.790 30.300 -0.016 0.000 0.880 11 R HN 0.419 nan 8.270 nan 0.000 0.451 12 L N 0.470 121.688 121.223 -0.009 0.000 2.109 12 L HA -0.148 4.194 4.340 0.004 0.000 0.207 12 L C 1.781 178.651 176.870 -0.000 0.000 1.086 12 L CA 1.067 55.904 54.840 -0.006 0.000 0.760 12 L CB -0.442 41.612 42.059 -0.008 0.000 0.910 12 L HN 0.035 nan 8.230 nan 0.000 0.437 13 D N 0.306 120.706 120.400 -0.000 0.000 2.104 13 D HA -0.205 4.438 4.640 0.004 0.000 0.194 13 D C 2.061 178.363 176.300 0.004 0.000 0.994 13 D CA 1.159 55.161 54.000 0.002 0.000 0.830 13 D CB -0.175 40.625 40.800 0.001 0.000 0.959 13 D HN 0.118 nan 8.370 nan 0.000 0.452 14 L N 0.907 122.132 121.223 0.003 0.000 2.079 14 L HA -0.103 4.240 4.340 0.004 0.000 0.210 14 L C 2.092 178.969 176.870 0.011 0.000 1.081 14 L CA 1.831 56.674 54.840 0.006 0.000 0.752 14 L CB -0.833 41.228 42.059 0.003 0.000 0.896 14 L HN -0.020 nan 8.230 nan 0.000 0.433 15 A N -0.691 122.135 122.820 0.011 0.000 1.883 15 A HA -0.241 4.082 4.320 0.004 0.000 0.217 15 A C 2.020 179.622 177.584 0.030 0.000 1.186 15 A CA 1.988 54.038 52.037 0.021 0.000 0.624 15 A CB -0.885 18.123 19.000 0.013 0.000 0.822 15 A HN 0.552 nan 8.150 nan 0.000 0.444 16 D N 0.028 120.441 120.400 0.021 0.000 2.117 16 D HA -0.061 4.581 4.640 0.004 0.000 0.197 16 D C 2.273 178.584 176.300 0.018 0.000 0.987 16 D CA 1.509 55.522 54.000 0.022 0.000 0.829 16 D CB -0.506 40.303 40.800 0.015 0.000 0.961 16 D HN 0.429 nan 8.370 nan 0.000 0.460 17 A N 1.078 123.906 122.820 0.013 0.000 1.865 17 A HA -0.174 4.148 4.320 0.004 0.000 0.217 17 A C 2.418 180.008 177.584 0.010 0.000 1.191 17 A CA 1.069 53.112 52.037 0.009 0.000 0.623 17 A CB -0.871 18.134 19.000 0.007 0.000 0.826 17 A HN 0.193 nan 8.150 nan 0.000 0.444 18 I N -0.263 120.317 120.570 0.016 0.000 2.151 18 I HA -0.314 3.859 4.170 0.004 0.000 0.243 18 I C 2.388 178.514 176.117 0.015 0.000 1.080 18 I CA 1.429 62.741 61.300 0.020 0.000 1.339 18 I CB -0.349 37.674 38.000 0.038 0.000 1.039 18 I HN 0.322 nan 8.210 nan 0.000 0.409 19 L N -0.418 120.823 121.223 0.030 0.000 2.093 19 L HA -0.210 4.132 4.340 0.004 0.000 0.208 19 L C 2.524 179.391 176.870 -0.005 0.000 1.085 19 L CA 0.722 55.577 54.840 0.024 0.000 0.755 19 L CB -0.483 41.612 42.059 0.059 0.000 0.904 19 L HN 0.293 nan 8.230 nan 0.000 0.435 20 L N -0.596 120.626 121.223 -0.000 0.000 2.017 20 L HA -0.199 4.144 4.340 0.004 0.000 0.208 20 L C 2.759 179.618 176.870 -0.018 0.000 1.073 20 L CA 2.016 56.852 54.840 -0.007 0.000 0.745 20 L CB -0.641 41.417 42.059 -0.002 0.000 0.894 20 L HN 0.171 nan 8.230 nan 0.000 0.432 21 S N -0.638 115.051 115.700 -0.017 0.000 2.356 21 S HA -0.299 4.174 4.470 0.004 0.000 0.223 21 S C 2.227 176.801 174.600 -0.042 0.000 1.032 21 S CA 1.804 59.990 58.200 -0.024 0.000 1.005 21 S CB -0.422 62.768 63.200 -0.016 0.000 0.867 21 S HN 0.562 nan 8.310 nan 0.000 0.449 22 K N 0.621 120.985 120.400 -0.061 0.000 2.063 22 K HA -0.077 4.246 4.320 0.004 0.000 0.208 22 K C 2.118 178.656 176.600 -0.103 0.000 1.048 22 K CA 1.433 57.654 56.287 -0.110 0.000 0.928 22 K CB -0.611 31.779 32.500 -0.183 0.000 0.713 22 K HN 0.400 nan 8.250 nan 0.000 0.442 23 A N 1.248 124.023 122.820 -0.074 0.000 1.898 23 A HA -0.133 4.190 4.320 0.004 0.000 0.216 23 A C 1.924 179.482 177.584 -0.043 0.000 1.181 23 A CA 1.597 53.600 52.037 -0.057 0.000 0.620 23 A CB -0.352 18.627 19.000 -0.035 0.000 0.819 23 A HN 0.341 nan 8.150 nan 0.000 0.442 24 K N -0.116 120.263 120.400 -0.035 0.000 2.057 24 K HA -0.111 4.212 4.320 0.004 0.000 0.207 24 K C 1.638 178.220 176.600 -0.029 0.000 1.049 24 K CA 1.611 57.883 56.287 -0.026 0.000 0.931 24 K CB -0.133 32.355 32.500 -0.020 0.000 0.714 24 K HN 0.396 nan 8.250 nan 0.000 0.440 25 K N 0.556 120.934 120.400 -0.037 0.000 2.487 25 K HA -0.054 4.268 4.320 0.004 0.000 0.192 25 K C -0.189 176.383 176.600 -0.046 0.000 1.027 25 K CA 0.337 56.601 56.287 -0.038 0.000 1.054 25 K CB 0.179 32.655 32.500 -0.040 0.000 0.824 25 K HN 0.060 nan 8.250 nan 0.000 0.510 26 D N 1.103 121.470 120.400 -0.054 0.000 2.723 26 D HA -0.167 4.476 4.640 0.004 0.000 0.236 26 D C -1.036 175.221 176.300 -0.072 0.000 1.138 26 D CA 0.538 54.504 54.000 -0.057 0.000 0.676 26 D CB -1.124 39.654 40.800 -0.037 0.000 1.069 26 D HN 0.146 nan 8.370 nan 0.000 0.430 27 L N 0.090 121.251 121.223 -0.104 0.000 2.379 27 L HA 0.484 4.827 4.340 0.004 0.000 0.269 27 L C 1.186 177.940 176.870 -0.194 0.000 1.084 27 L CA -0.602 54.163 54.840 -0.125 0.000 0.802 27 L CB 1.541 43.525 42.059 -0.124 0.000 1.175 27 L HN 0.203 nan 8.230 nan 0.000 0.448 28 S N 0.133 115.740 115.700 -0.154 0.000 2.646 28 S HA 0.373 4.846 4.470 0.004 0.000 0.276 28 S C 0.793 175.278 174.600 -0.192 0.000 1.222 28 S CA -0.596 57.505 58.200 -0.164 0.000 1.014 28 S CB 0.792 63.969 63.200 -0.038 0.000 0.991 28 S HN 0.452 nan 8.310 nan 0.000 0.533 29 F N 1.071 121.026 119.950 0.007 0.000 2.134 29 F HA -0.023 4.507 4.527 0.005 0.000 0.299 29 F C 2.859 178.665 175.800 0.011 0.000 1.097 29 F CA 1.374 59.378 58.000 0.007 0.000 1.264 29 F CB -0.756 38.247 39.000 0.005 0.000 1.001 29 F HN 0.792 nan 8.300 nan 0.000 0.479 30 A N 0.250 123.172 122.820 0.170 0.000 1.892 30 A HA -0.266 4.057 4.320 0.004 0.000 0.218 30 A C 2.057 179.680 177.584 0.064 0.000 1.188 30 A CA 2.170 54.266 52.037 0.099 0.000 0.631 30 A CB -0.857 18.186 19.000 0.071 0.000 0.822 30 A HN 0.460 nan 8.150 nan 0.000 0.447 31 E N -0.575 119.646 120.200 0.036 0.000 2.106 31 E HA -0.121 4.232 4.350 0.004 0.000 0.192 31 E C 1.872 178.484 176.600 0.021 0.000 0.984 31 E CA 1.154 57.563 56.400 0.015 0.000 0.806 31 E CB -0.274 29.419 29.700 -0.011 0.000 0.750 31 E HN 0.720 nan 8.360 nan 0.000 0.458 32 I N 0.970 121.556 120.570 0.026 0.000 2.315 32 I HA -0.216 3.956 4.170 0.004 0.000 0.248 32 I C 2.353 178.510 176.117 0.067 0.000 1.117 32 I CA 0.859 62.183 61.300 0.040 0.000 1.404 32 I CB -0.137 37.891 38.000 0.046 0.000 1.071 32 I HN 0.065 nan 8.210 nan 0.000 0.419 33 A N -0.692 122.181 122.820 0.088 0.000 2.119 33 A HA -0.063 4.259 4.320 0.004 0.000 0.216 33 A C 0.731 178.352 177.584 0.062 0.000 1.152 33 A CA 0.427 52.517 52.037 0.088 0.000 0.708 33 A CB -0.392 18.669 19.000 0.102 0.000 0.805 33 A HN 0.203 nan 8.150 nan 0.000 0.460 34 D N -0.243 120.186 120.400 0.048 0.000 2.450 34 D HA 0.384 5.027 4.640 0.004 0.000 0.247 34 D C 1.291 177.608 176.300 0.029 0.000 1.162 34 D CA 1.676 55.696 54.000 0.034 0.000 0.879 34 D CB 0.668 41.483 40.800 0.025 0.000 1.163 34 D HN 0.440 nan 8.370 nan 0.000 0.472 35 G N 2.136 110.951 108.800 0.025 0.000 2.175 35 G HA2 -0.335 3.628 3.960 0.004 0.000 0.244 35 G HA3 -0.335 3.628 3.960 0.004 0.000 0.244 35 G C 1.121 176.035 174.900 0.023 0.000 0.982 35 G CA 0.825 45.937 45.100 0.020 0.000 0.641 35 G HN 0.592 nan 8.290 nan 0.000 0.527 36 T N -2.429 112.144 114.554 0.032 0.000 3.044 36 T HA 0.424 4.776 4.350 0.004 0.000 0.255 36 T C 2.520 177.234 174.700 0.023 0.000 1.073 36 T CA 1.801 63.923 62.100 0.037 0.000 1.125 36 T CB 0.270 69.176 68.868 0.063 0.000 0.908 36 T HN 2.184 nan 8.240 nan 0.000 0.480 37 G N 1.177 109.987 108.800 0.016 0.000 2.176 37 G HA2 -0.171 3.792 3.960 0.004 0.000 0.253 37 G HA3 -0.171 3.792 3.960 0.004 0.000 0.253 37 G C -0.140 174.752 174.900 -0.014 0.000 0.979 37 G CA 0.149 45.248 45.100 -0.002 0.000 0.641 37 G HN 0.626 nan 8.290 nan 0.000 0.530 38 L N 0.584 121.815 121.223 0.012 0.000 2.346 38 L HA 0.779 5.122 4.340 0.004 0.000 0.276 38 L C 0.969 177.877 176.870 0.064 0.000 1.006 38 L CA -0.771 54.075 54.840 0.011 0.000 0.817 38 L CB 1.905 44.008 42.059 0.073 0.000 1.272 38 L HN 0.293 nan 8.230 nan 0.000 0.421 39 A N 1.798 124.649 122.820 0.052 0.000 2.555 39 A HA -0.001 4.321 4.320 0.004 0.000 0.233 39 A C 1.221 178.873 177.584 0.112 0.000 1.060 39 A CA 0.145 52.223 52.037 0.069 0.000 0.759 39 A CB 0.188 19.218 19.000 0.050 0.000 0.995 39 A HN 0.979 nan 8.150 nan 0.000 0.506 40 E N 1.444 121.688 120.200 0.074 0.000 2.086 40 E HA -0.277 4.075 4.350 0.004 0.000 0.200 40 E C 2.143 178.764 176.600 0.035 0.000 1.012 40 E CA 1.753 58.194 56.400 0.068 0.000 0.812 40 E CB -0.161 29.572 29.700 0.054 0.000 0.743 40 E HN 0.840 nan 8.360 nan 0.000 0.453 41 A N 0.019 122.852 122.820 0.022 0.000 2.015 41 A HA -0.158 4.164 4.320 0.004 0.000 0.219 41 A C 1.875 179.455 177.584 -0.005 0.000 1.163 41 A CA 0.990 53.012 52.037 -0.024 0.000 0.646 41 A CB -0.583 18.404 19.000 -0.023 0.000 0.806 41 A HN 0.440 nan 8.150 nan 0.000 0.448 42 F N 0.207 120.133 119.950 -0.040 0.000 2.149 42 F HA -0.066 4.464 4.527 0.005 0.000 0.294 42 F C 2.183 177.971 175.800 -0.019 0.000 1.095 42 F CA 1.744 59.728 58.000 -0.026 0.000 1.276 42 F CB -0.140 38.850 39.000 -0.016 0.000 1.023 42 F HN 0.010 nan 8.300 nan 0.000 0.480 43 V N -0.113 119.860 119.914 0.097 0.000 2.358 43 V HA -0.285 3.837 4.120 0.004 0.000 0.246 43 V C 2.303 178.354 176.094 -0.073 0.000 1.047 43 V CA 2.360 64.678 62.300 0.030 0.000 1.035 43 V CB -1.097 30.801 31.823 0.125 0.000 0.658 43 V HN 0.420 nan 8.190 nan 0.000 0.452 44 T N 0.497 114.998 114.554 -0.089 0.000 2.708 44 T HA -0.178 4.174 4.350 0.004 0.000 0.266 44 T C 2.082 176.642 174.700 -0.233 0.000 1.037 44 T CA 1.683 63.661 62.100 -0.204 0.000 1.146 44 T CB -0.448 68.167 68.868 -0.421 0.000 0.865 44 T HN 0.572 nan 8.240 nan 0.000 0.435 45 A N 1.427 124.095 122.820 -0.254 0.000 1.940 45 A HA 0.104 4.426 4.320 0.004 0.000 0.219 45 A C 2.632 180.060 177.584 -0.260 0.000 1.176 45 A CA 1.929 53.813 52.037 -0.255 0.000 0.631 45 A CB -1.113 17.730 19.000 -0.262 0.000 0.814 45 A HN 0.515 nan 8.150 nan 0.000 0.446 46 A N 0.063 122.680 122.820 -0.339 0.000 1.858 46 A HA -0.092 4.231 4.320 0.004 0.000 0.216 46 A C 2.143 179.656 177.584 -0.118 0.000 1.190 46 A CA 1.549 53.436 52.037 -0.251 0.000 0.617 46 A CB -0.768 18.070 19.000 -0.270 0.000 0.827 46 A HN 0.492 nan 8.150 nan 0.000 0.443 47 L N -0.666 120.516 121.223 -0.068 0.000 2.081 47 L HA -0.202 4.140 4.340 0.004 0.000 0.212 47 L C 1.942 178.806 176.870 -0.011 0.000 1.080 47 L CA 1.125 55.965 54.840 -0.000 0.000 0.754 47 L CB -0.638 41.473 42.059 0.087 0.000 0.893 47 L HN 0.368 nan 8.230 nan 0.000 0.433 48 L N -0.261 120.931 121.223 -0.052 0.000 2.627 48 L HA 0.166 4.508 4.340 0.004 0.000 0.232 48 L C 1.330 178.164 176.870 -0.059 0.000 1.150 48 L CA 0.438 55.247 54.840 -0.052 0.000 0.917 48 L CB -0.473 41.535 42.059 -0.086 0.000 1.104 48 L HN 0.504 nan 8.230 nan 0.000 0.445 49 G N -0.080 108.680 108.800 -0.067 0.000 2.132 49 G HA2 -0.234 3.728 3.960 0.004 0.000 0.234 49 G HA3 -0.234 3.728 3.960 0.004 0.000 0.234 49 G C 0.699 175.556 174.900 -0.073 0.000 0.989 49 G CA -0.010 45.055 45.100 -0.059 0.000 0.676 49 G HN 0.364 nan 8.290 nan 0.000 0.522 50 Q N -0.799 118.938 119.800 -0.106 0.000 2.247 50 Q HA 0.267 4.610 4.340 0.004 0.000 0.211 50 Q C 0.787 176.703 176.000 -0.139 0.000 0.861 50 Q CA 0.702 56.440 55.803 -0.109 0.000 0.949 50 Q CB 0.828 29.499 28.738 -0.112 0.000 1.115 50 Q HN 0.679 nan 8.270 nan 0.000 0.507 51 Q N -0.697 118.989 119.800 -0.189 0.000 2.534 51 Q HA 0.686 5.029 4.340 0.004 0.000 0.290 51 Q C -1.407 174.499 176.000 -0.157 0.000 0.991 51 Q CA -0.567 55.093 55.803 -0.238 0.000 0.783 51 Q CB 1.959 30.305 28.738 -0.653 0.000 1.470 51 Q HN 0.056 nan 8.270 nan 0.000 0.406 52 A N 1.398 124.199 122.820 -0.032 0.000 2.312 52 A HA 0.745 5.068 4.320 0.004 0.000 0.326 52 A C -0.602 177.049 177.584 0.111 0.000 1.172 52 A CA -0.501 51.555 52.037 0.032 0.000 0.821 52 A CB 0.520 19.558 19.000 0.064 0.000 1.166 52 A HN 0.556 nan 8.150 nan 0.000 0.493 53 L N 3.096 124.369 121.223 0.084 0.000 2.312 53 L HA 0.351 4.693 4.340 0.004 0.000 0.281 53 L C -2.042 174.896 176.870 0.113 0.000 1.070 53 L CA -1.927 52.998 54.840 0.142 0.000 0.805 53 L CB 1.456 43.569 42.059 0.091 0.000 1.174 53 L HN 0.474 nan 8.230 nan 0.000 0.434 54 P HA -0.006 nan 4.420 nan 0.000 0.268 54 P C 0.176 177.507 177.300 0.051 0.000 1.208 54 P CA -0.061 63.078 63.100 0.065 0.000 0.777 54 P CB 0.767 32.495 31.700 0.046 0.000 0.875 55 A N 2.323 125.164 122.820 0.035 0.000 1.917 55 A HA -0.240 4.083 4.320 0.004 0.000 0.219 55 A C 1.753 179.353 177.584 0.027 0.000 1.182 55 A CA 2.040 54.094 52.037 0.028 0.000 0.633 55 A CB -1.189 17.823 19.000 0.020 0.000 0.819 55 A HN 0.502 nan 8.150 nan 0.000 0.448 56 D N -0.236 120.179 120.400 0.025 0.000 2.117 56 D HA 0.011 4.653 4.640 0.004 0.000 0.198 56 D C 2.293 178.610 176.300 0.029 0.000 0.982 56 D CA 1.401 55.415 54.000 0.022 0.000 0.828 56 D CB -0.464 40.346 40.800 0.017 0.000 0.967 56 D HN 0.417 nan 8.370 nan 0.000 0.464 57 A N 1.277 124.121 122.820 0.040 0.000 1.883 57 A HA -0.103 4.220 4.320 0.004 0.000 0.217 57 A C 2.342 179.956 177.584 0.050 0.000 1.186 57 A CA 2.394 54.463 52.037 0.054 0.000 0.624 57 A CB -0.804 18.245 19.000 0.083 0.000 0.822 57 A HN 0.234 nan 8.150 nan 0.000 0.444 58 A N -0.369 122.479 122.820 0.047 0.000 1.908 58 A HA -0.202 4.121 4.320 0.004 0.000 0.218 58 A C 2.262 179.863 177.584 0.028 0.000 1.181 58 A CA 1.673 53.732 52.037 0.037 0.000 0.627 58 A CB -0.503 18.517 19.000 0.033 0.000 0.818 58 A HN 0.554 nan 8.150 nan 0.000 0.445 59 R N -1.394 119.121 120.500 0.025 0.000 2.081 59 R HA -0.092 4.251 4.340 0.004 0.000 0.235 59 R C 2.138 178.450 176.300 0.019 0.000 1.131 59 R CA 1.417 57.529 56.100 0.019 0.000 0.960 59 R CB -0.495 29.815 30.300 0.016 0.000 0.856 59 R HN 0.498 nan 8.270 nan 0.000 0.436 60 L N 0.649 121.886 121.223 0.023 0.000 2.005 60 L HA -0.159 4.183 4.340 0.004 0.000 0.207 60 L C 2.402 179.286 176.870 0.022 0.000 1.072 60 L CA 1.498 56.351 54.840 0.022 0.000 0.744 60 L CB -0.412 41.663 42.059 0.026 0.000 0.895 60 L HN 0.075 nan 8.230 nan 0.000 0.433 61 V N -2.432 117.500 119.914 0.030 0.000 2.490 61 V HA -0.080 4.043 4.120 0.004 0.000 0.250 61 V C 2.283 178.389 176.094 0.020 0.000 1.061 61 V CA 1.745 64.062 62.300 0.030 0.000 1.064 61 V CB -1.938 29.910 31.823 0.042 0.000 0.670 61 V HN 0.442 nan 8.190 nan 0.000 0.461 62 G N -0.052 108.759 108.800 0.019 0.000 2.422 62 G HA2 -0.133 3.830 3.960 0.004 0.000 0.218 62 G HA3 -0.133 3.830 3.960 0.004 0.000 0.218 62 G C 1.729 176.634 174.900 0.009 0.000 1.146 62 G CA 1.243 46.352 45.100 0.013 0.000 0.769 62 G HN 0.914 nan 8.290 nan 0.000 0.547 63 A N 0.999 123.824 122.820 0.009 0.000 1.873 63 A HA 0.022 4.344 4.320 0.004 0.000 0.215 63 A C 2.297 179.883 177.584 0.003 0.000 1.186 63 A CA 1.857 53.898 52.037 0.006 0.000 0.616 63 A CB -0.343 18.661 19.000 0.007 0.000 0.823 63 A HN 0.366 nan 8.150 nan 0.000 0.442 64 K N -0.632 119.770 120.400 0.003 0.000 2.147 64 K HA -0.022 4.301 4.320 0.004 0.000 0.205 64 K C 1.226 177.821 176.600 -0.008 0.000 1.049 64 K CA 1.267 57.553 56.287 -0.002 0.000 0.936 64 K CB -0.250 32.250 32.500 -0.001 0.000 0.722 64 K HN 0.456 nan 8.250 nan 0.000 0.446 65 L N 0.001 121.221 121.223 -0.005 0.000 2.693 65 L HA 0.090 4.433 4.340 0.004 0.000 0.235 65 L C -0.244 176.623 176.870 -0.006 0.000 1.127 65 L CA -0.190 54.645 54.840 -0.009 0.000 0.914 65 L CB 0.116 42.172 42.059 -0.005 0.000 1.193 65 L HN 0.154 nan 8.230 nan 0.000 0.502 66 D N 1.081 121.479 120.400 -0.003 0.000 2.716 66 D HA -0.184 4.458 4.640 0.004 0.000 0.239 66 D C -0.371 175.929 176.300 0.000 0.000 1.125 66 D CA 0.531 54.530 54.000 -0.002 0.000 0.681 66 D CB -0.897 39.900 40.800 -0.004 0.000 1.070 66 D HN 0.143 nan 8.370 nan 0.000 0.432 67 L N 0.663 121.887 121.223 0.002 0.000 2.375 67 L HA 0.389 4.731 4.340 0.004 0.000 0.271 67 L C 1.245 178.117 176.870 0.004 0.000 1.107 67 L CA -0.933 53.909 54.840 0.004 0.000 0.806 67 L CB 0.776 42.839 42.059 0.007 0.000 1.146 67 L HN 0.170 nan 8.230 nan 0.000 0.447 68 D N 0.537 120.940 120.400 0.004 0.000 2.414 68 D HA 0.004 4.646 4.640 0.004 0.000 0.251 68 D C 0.665 176.968 176.300 0.005 0.000 1.252 68 D CA -0.412 53.590 54.000 0.004 0.000 0.999 68 D CB 0.681 41.483 40.800 0.003 0.000 1.093 68 D HN 0.327 nan 8.370 nan 0.000 0.515 69 E N -0.295 119.908 120.200 0.004 0.000 2.072 69 E HA -0.136 4.217 4.350 0.004 0.000 0.191 69 E C 1.433 178.037 176.600 0.005 0.000 0.985 69 E CA 0.991 57.394 56.400 0.005 0.000 0.801 69 E CB -0.327 29.376 29.700 0.004 0.000 0.750 69 E HN 0.489 nan 8.360 nan 0.000 0.452 70 D N 0.242 120.645 120.400 0.004 0.000 2.123 70 D HA -0.087 4.556 4.640 0.004 0.000 0.196 70 D C 2.030 178.333 176.300 0.005 0.000 0.992 70 D CA 1.124 55.126 54.000 0.004 0.000 0.833 70 D CB -0.214 40.588 40.800 0.003 0.000 0.954 70 D HN 0.004 nan 8.370 nan 0.000 0.455 71 S N 0.076 115.779 115.700 0.005 0.000 2.355 71 S HA -0.055 4.417 4.470 0.004 0.000 0.222 71 S C 2.205 176.809 174.600 0.008 0.000 1.031 71 S CA 0.403 58.607 58.200 0.006 0.000 0.993 71 S CB -0.117 63.087 63.200 0.006 0.000 0.859 71 S HN 0.262 nan 8.310 nan 0.000 0.453 72 I N 1.077 121.652 120.570 0.009 0.000 2.286 72 I HA -0.183 3.990 4.170 0.004 0.000 0.248 72 I C 2.283 178.407 176.117 0.012 0.000 1.115 72 I CA 0.763 62.070 61.300 0.012 0.000 1.392 72 I CB -0.257 37.750 38.000 0.012 0.000 1.065 72 I HN 0.235 nan 8.210 nan 0.000 0.418 73 L N 0.726 121.954 121.223 0.009 0.000 2.017 73 L HA -0.176 4.166 4.340 0.004 0.000 0.208 73 L C 2.294 179.169 176.870 0.008 0.000 1.073 73 L CA 1.801 56.647 54.840 0.009 0.000 0.745 73 L CB -0.559 41.505 42.059 0.007 0.000 0.894 73 L HN 0.124 nan 8.230 nan 0.000 0.432 74 L N -1.099 120.128 121.223 0.006 0.000 2.081 74 L HA -0.265 4.077 4.340 0.004 0.000 0.212 74 L C 2.423 179.295 176.870 0.003 0.000 1.080 74 L CA 1.261 56.103 54.840 0.004 0.000 0.754 74 L CB -0.529 41.531 42.059 0.002 0.000 0.893 74 L HN 0.312 nan 8.230 nan 0.000 0.433 75 L N -0.974 120.252 121.223 0.006 0.000 2.362 75 L HA -0.179 4.164 4.340 0.004 0.000 0.219 75 L C 2.330 179.207 176.870 0.012 0.000 1.134 75 L CA 0.825 55.668 54.840 0.004 0.000 0.807 75 L CB -0.323 41.742 42.059 0.009 0.000 0.927 75 L HN 0.338 nan 8.230 nan 0.000 0.447 76 Q N -0.843 118.967 119.800 0.017 0.000 2.424 76 Q HA 0.097 4.439 4.340 0.004 0.000 0.204 76 Q C 0.566 176.579 176.000 0.021 0.000 0.933 76 Q CA 0.137 55.955 55.803 0.025 0.000 0.929 76 Q CB 0.193 28.946 28.738 0.024 0.000 1.037 76 Q HN 0.468 nan 8.270 nan 0.000 0.511 77 M N 1.179 120.786 119.600 0.012 0.000 2.248 77 M HA 0.080 4.563 4.480 0.004 0.000 0.337 77 M C -0.043 176.262 176.300 0.008 0.000 1.121 77 M CA -0.096 55.209 55.300 0.008 0.000 1.155 77 M CB 0.616 33.217 32.600 0.003 0.000 1.514 77 M HN -0.002 nan 8.290 nan 0.000 0.452 78 I N 4.845 125.421 120.570 0.009 0.000 2.471 78 I HA 0.194 4.367 4.170 0.004 0.000 0.286 78 I C -1.842 174.274 176.117 -0.002 0.000 1.079 78 I CA -2.356 58.950 61.300 0.009 0.000 1.398 78 I CB -0.212 37.795 38.000 0.012 0.000 1.403 78 I HN 0.330 nan 8.210 nan 0.000 0.530 79 P HA 0.128 nan 4.420 nan 0.000 0.276 79 P C -0.490 176.800 177.300 -0.015 0.000 1.252 79 P CA -0.750 62.340 63.100 -0.017 0.000 0.802 79 P CB 1.354 33.035 31.700 -0.031 0.000 1.035 80 L N 2.734 123.947 121.223 -0.016 0.000 2.312 80 L HA 0.211 4.554 4.340 0.004 0.000 0.287 80 L C 0.520 177.376 176.870 -0.022 0.000 1.091 80 L CA -0.082 54.748 54.840 -0.016 0.000 0.846 80 L CB -0.912 41.139 42.059 -0.013 0.000 1.219 80 L HN 0.397 nan 8.230 nan 0.000 0.439 81 R N 3.327 123.813 120.500 -0.025 0.000 2.531 81 R HA 0.618 4.961 4.340 0.004 0.000 0.273 81 R C 0.057 176.339 176.300 -0.030 0.000 1.070 81 R CA -0.026 56.055 56.100 -0.032 0.000 1.112 81 R CB 0.976 31.255 30.300 -0.035 0.000 1.049 81 R HN 0.849 nan 8.270 nan 0.000 0.508 82 G N 0.442 109.222 108.800 -0.034 0.000 2.588 82 G HA2 -0.089 3.873 3.960 0.004 0.000 0.239 82 G HA3 -0.089 3.873 3.960 0.004 0.000 0.239 82 G C 0.143 175.026 174.900 -0.029 0.000 1.275 82 G CA -0.490 44.593 45.100 -0.030 0.000 1.181 82 G HN 0.838 nan 8.290 nan 0.000 0.595 83 C N 1.336 120.616 119.300 -0.032 0.000 2.634 83 C HA 0.558 5.021 4.460 0.004 0.000 0.268 83 C C 1.312 176.290 174.990 -0.020 0.000 1.322 83 C CA -0.409 58.590 59.018 -0.030 0.000 1.737 83 C CB -1.259 26.456 27.740 -0.041 0.000 1.976 83 C HN 0.595 nan 8.230 nan 0.000 0.547 84 I N 2.999 123.559 120.570 -0.018 0.000 2.416 84 I HA 0.155 4.327 4.170 0.004 0.000 0.288 84 I C 1.417 177.525 176.117 -0.015 0.000 1.051 84 I CA 0.338 61.629 61.300 -0.014 0.000 1.375 84 I CB 0.616 38.605 38.000 -0.018 0.000 1.407 84 I HN 0.204 nan 8.210 nan 0.000 0.516 85 D N 4.157 124.550 120.400 -0.011 0.000 2.106 85 D HA -0.256 4.387 4.640 0.004 0.000 0.191 85 D C 0.644 176.935 176.300 -0.015 0.000 0.997 85 D CA 1.722 55.716 54.000 -0.011 0.000 0.834 85 D CB 0.237 41.032 40.800 -0.007 0.000 0.956 85 D HN 0.601 nan 8.370 nan 0.000 0.448 86 D N -1.740 118.648 120.400 -0.021 0.000 2.621 86 D HA 0.266 4.909 4.640 0.004 0.000 0.274 86 D C 0.039 176.316 176.300 -0.039 0.000 1.215 86 D CA -0.321 53.664 54.000 -0.024 0.000 0.810 86 D CB -0.159 40.629 40.800 -0.021 0.000 1.248 86 D HN 0.216 nan 8.370 nan 0.000 0.517 87 R N -0.025 120.452 120.500 -0.039 0.000 2.299 87 R HA -0.237 4.105 4.340 0.004 0.000 0.153 87 R C 0.082 176.312 176.300 -0.117 0.000 0.885 87 R CA 1.784 57.853 56.100 -0.051 0.000 1.883 87 R CB -1.328 28.951 30.300 -0.035 0.000 0.864 87 R HN 0.383 nan 8.270 nan 0.000 0.666 88 I N 2.421 122.892 120.570 -0.165 0.000 2.389 88 I HA 0.317 4.489 4.170 0.004 0.000 0.288 88 I C -2.245 173.782 176.117 -0.149 0.000 0.999 88 I CA -2.447 58.655 61.300 -0.330 0.000 1.129 88 I CB 1.796 39.578 38.000 -0.363 0.000 1.288 88 I HN -0.121 nan 8.210 nan 0.000 0.444 89 P HA 0.069 nan 4.420 nan 0.000 0.268 89 P C 0.724 178.078 177.300 0.090 0.000 1.205 89 P CA -0.170 62.956 63.100 0.043 0.000 0.771 89 P CB 0.595 32.366 31.700 0.118 0.000 0.858 90 T N -2.107 112.473 114.554 0.044 0.000 3.044 90 T HA 0.010 4.363 4.350 0.004 0.000 0.255 90 T C 0.496 175.217 174.700 0.034 0.000 1.073 90 T CA 0.173 62.279 62.100 0.011 0.000 1.125 90 T CB -0.575 68.287 68.868 -0.010 0.000 0.908 90 T HN 0.336 nan 8.240 nan 0.000 0.480 91 D N 2.856 123.300 120.400 0.073 0.000 2.390 91 D HA 0.223 4.866 4.640 0.004 0.000 0.249 91 D C -1.551 174.825 176.300 0.128 0.000 1.144 91 D CA -2.038 52.010 54.000 0.080 0.000 0.880 91 D CB 1.454 42.303 40.800 0.082 0.000 1.182 91 D HN -0.029 nan 8.370 nan 0.000 0.451 92 P HA -0.150 nan 4.420 nan 0.000 0.216 92 P C 1.089 178.477 177.300 0.147 0.000 1.153 92 P CA 1.304 64.475 63.100 0.119 0.000 0.858 92 P CB 0.126 31.862 31.700 0.059 0.000 0.789 93 T N -0.870 113.760 114.554 0.127 0.000 2.708 93 T HA -0.130 4.222 4.350 0.004 0.000 0.266 93 T C 1.825 176.667 174.700 0.238 0.000 1.037 93 T CA 1.485 63.671 62.100 0.143 0.000 1.146 93 T CB -0.776 68.177 68.868 0.143 0.000 0.865 93 T HN 0.097 nan 8.240 nan 0.000 0.435 94 M N -0.279 119.474 119.600 0.255 0.000 2.175 94 M HA -0.035 4.448 4.480 0.004 0.000 0.264 94 M C 2.204 178.691 176.300 0.312 0.000 1.063 94 M CA 1.491 56.986 55.300 0.325 0.000 1.119 94 M CB -0.483 32.231 32.600 0.191 0.000 1.377 94 M HN 0.218 nan 8.290 nan 0.000 0.415 95 Y N 1.436 121.825 120.300 0.147 0.000 2.207 95 Y HA -0.250 4.299 4.550 -0.002 0.000 0.287 95 Y C 2.363 178.339 175.900 0.126 0.000 1.156 95 Y CA 1.663 59.845 58.100 0.137 0.000 1.182 95 Y CB -0.120 38.386 38.460 0.077 0.000 0.979 95 Y HN 0.054 nan 8.280 nan 0.000 0.521 96 R N -0.263 120.223 120.500 -0.022 0.000 2.127 96 R HA -0.191 4.151 4.340 0.004 0.000 0.238 96 R C 2.112 178.194 176.300 -0.364 0.000 1.134 96 R CA 1.629 57.592 56.100 -0.229 0.000 0.975 96 R CB -1.523 28.569 30.300 -0.348 0.000 0.865 96 R HN 0.457 nan 8.270 nan 0.000 0.447 97 F N -0.912 119.014 119.950 -0.041 0.000 2.186 97 F HA -0.183 4.345 4.527 0.001 0.000 0.299 97 F C 2.356 178.106 175.800 -0.083 0.000 1.090 97 F CA 1.009 58.987 58.000 -0.037 0.000 1.307 97 F CB -0.677 38.323 39.000 0.000 0.000 1.019 97 F HN 0.001 nan 8.300 nan 0.000 0.489 98 Y N 1.185 121.415 120.300 -0.116 0.000 2.181 98 Y HA -0.245 4.310 4.550 0.007 0.000 0.288 98 Y C 2.468 178.170 175.900 -0.331 0.000 1.146 98 Y CA 1.984 59.931 58.100 -0.254 0.000 1.164 98 Y CB -0.534 37.696 38.460 -0.384 0.000 0.982 98 Y HN 0.188 nan 8.280 nan 0.000 0.515 99 E N -0.497 119.394 120.200 -0.515 0.000 2.150 99 E HA -0.223 4.129 4.350 0.004 0.000 0.193 99 E C 2.313 178.787 176.600 -0.210 0.000 0.985 99 E CA 1.075 57.253 56.400 -0.370 0.000 0.814 99 E CB -0.239 29.343 29.700 -0.195 0.000 0.752 99 E HN 0.462 nan 8.360 nan 0.000 0.466 100 M N 0.939 120.456 119.600 -0.139 0.000 2.106 100 M HA -0.184 4.298 4.480 0.004 0.000 0.259 100 M C 2.182 178.470 176.300 -0.021 0.000 1.068 100 M CA 1.275 56.569 55.300 -0.009 0.000 1.100 100 M CB -0.450 32.163 32.600 0.020 0.000 1.351 100 M HN 0.359 nan 8.290 nan 0.000 0.404 101 L N 0.993 122.130 121.223 -0.142 0.000 2.056 101 L HA -0.185 4.158 4.340 0.004 0.000 0.207 101 L C 2.394 179.130 176.870 -0.223 0.000 1.078 101 L CA 1.753 56.490 54.840 -0.172 0.000 0.749 101 L CB -0.750 41.173 42.059 -0.226 0.000 0.901 101 L HN 0.328 nan 8.230 nan 0.000 0.433 102 Q N -0.879 118.710 119.800 -0.351 0.000 2.224 102 Q HA -0.096 4.247 4.340 0.004 0.000 0.203 102 Q C 2.190 178.090 176.000 -0.167 0.000 0.970 102 Q CA 1.641 57.287 55.803 -0.261 0.000 0.865 102 Q CB -0.115 28.467 28.738 -0.260 0.000 0.922 102 Q HN 0.504 nan 8.270 nan 0.000 0.445 103 V N -1.418 118.399 119.914 -0.160 0.000 2.492 103 V HA -0.119 4.003 4.120 0.004 0.000 0.241 103 V C 1.158 177.047 176.094 -0.341 0.000 1.041 103 V CA 1.203 63.352 62.300 -0.251 0.000 1.057 103 V CB -0.306 31.353 31.823 -0.274 0.000 0.711 103 V HN 0.233 nan 8.190 nan 0.000 0.468 104 Y N 0.493 120.753 120.300 -0.067 0.000 2.467 104 Y HA 0.364 4.916 4.550 0.004 0.000 0.250 104 Y C 2.199 178.069 175.900 -0.051 0.000 1.155 104 Y CA 0.329 58.400 58.100 -0.048 0.000 1.249 104 Y CB 0.234 38.673 38.460 -0.036 0.000 1.146 104 Y HN 0.225 nan 8.280 nan 0.000 0.524 105 G N 0.233 109.055 108.800 0.037 0.000 2.440 105 G HA2 -0.317 3.645 3.960 0.004 0.000 0.218 105 G HA3 -0.317 3.645 3.960 0.004 0.000 0.218 105 G C 1.791 176.696 174.900 0.008 0.000 1.154 105 G CA 1.854 46.958 45.100 0.006 0.000 0.767 105 G HN 0.423 nan 8.290 nan 0.000 0.552 106 T N -1.877 112.678 114.554 0.002 0.000 2.904 106 T HA -0.057 4.295 4.350 0.004 0.000 0.267 106 T C 2.307 177.023 174.700 0.026 0.000 1.059 106 T CA 1.888 63.993 62.100 0.008 0.000 1.137 106 T CB -0.558 68.310 68.868 -0.001 0.000 0.879 106 T HN 0.151 nan 8.240 nan 0.000 0.467 107 T N 2.458 117.045 114.554 0.054 0.000 2.737 107 T HA 0.135 4.487 4.350 0.004 0.000 0.265 107 T C 1.902 176.641 174.700 0.066 0.000 1.038 107 T CA 1.083 63.237 62.100 0.091 0.000 1.144 107 T CB -0.517 68.473 68.868 0.204 0.000 0.866 107 T HN 0.277 nan 8.240 nan 0.000 0.434 108 L N 0.850 122.111 121.223 0.063 0.000 2.012 108 L HA -0.155 4.187 4.340 0.004 0.000 0.210 108 L C 2.722 179.562 176.870 -0.050 0.000 1.073 108 L CA 1.520 56.368 54.840 0.013 0.000 0.748 108 L CB -0.516 41.550 42.059 0.012 0.000 0.891 108 L HN 0.229 nan 8.230 nan 0.000 0.431 109 K N 0.308 120.667 120.400 -0.069 0.000 2.009 109 K HA -0.242 4.081 4.320 0.004 0.000 0.210 109 K C 2.132 178.604 176.600 -0.213 0.000 1.049 109 K CA 1.660 57.840 56.287 -0.179 0.000 0.929 109 K CB -0.154 32.306 32.500 -0.067 0.000 0.714 109 K HN 0.281 nan 8.250 nan 0.000 0.440 110 A N 1.210 124.006 122.820 -0.040 0.000 1.902 110 A HA -0.115 4.207 4.320 0.004 0.000 0.217 110 A C 2.157 179.756 177.584 0.024 0.000 1.181 110 A CA 1.384 53.440 52.037 0.032 0.000 0.623 110 A CB -0.551 18.478 19.000 0.049 0.000 0.818 110 A HN 0.341 nan 8.150 nan 0.000 0.443 111 L N -0.763 120.466 121.223 0.011 0.000 2.109 111 L HA -0.098 4.245 4.340 0.004 0.000 0.207 111 L C 2.496 179.400 176.870 0.056 0.000 1.086 111 L CA 0.646 55.504 54.840 0.031 0.000 0.760 111 L CB -0.551 41.529 42.059 0.036 0.000 0.910 111 L HN 0.221 nan 8.230 nan 0.000 0.437 112 V N -0.400 119.522 119.914 0.013 0.000 2.287 112 V HA -0.322 3.800 4.120 0.004 0.000 0.248 112 V C 2.592 178.740 176.094 0.090 0.000 1.053 112 V CA 1.794 64.130 62.300 0.059 0.000 1.027 112 V CB -0.764 30.977 31.823 -0.137 0.000 0.646 112 V HN 0.453 nan 8.190 nan 0.000 0.447 113 H N -0.266 118.866 119.070 0.104 0.000 2.353 113 H HA -0.150 4.408 4.556 0.003 0.000 0.300 113 H C 2.307 177.662 175.328 0.045 0.000 1.090 113 H CA 1.840 57.936 56.048 0.081 0.000 1.327 113 H CB -0.250 29.553 29.762 0.069 0.000 1.383 113 H HN 0.590 nan 8.280 nan 0.000 0.508 114 E N 1.176 121.454 120.200 0.129 0.000 2.038 114 E HA -0.162 4.190 4.350 0.004 0.000 0.195 114 E C 1.879 178.460 176.600 -0.031 0.000 1.000 114 E CA 1.455 57.883 56.400 0.046 0.000 0.803 114 E CB 0.186 29.900 29.700 0.023 0.000 0.750 114 E HN 0.365 nan 8.360 nan 0.000 0.448 115 K N -1.288 119.066 120.400 -0.078 0.000 2.137 115 K HA -0.011 4.312 4.320 0.004 0.000 0.202 115 K C 1.624 177.897 176.600 -0.545 0.000 1.052 115 K CA 1.061 57.147 56.287 -0.334 0.000 0.961 115 K CB 0.126 32.340 32.500 -0.477 0.000 0.741 115 K HN 0.156 nan 8.250 nan 0.000 0.452 116 F N -0.666 119.106 119.950 -0.297 0.000 2.537 116 F HA 0.278 4.808 4.527 0.005 0.000 0.277 116 F C 1.183 176.697 175.800 -0.476 0.000 1.013 116 F CA 0.339 57.952 58.000 -0.646 0.000 1.332 116 F CB 0.821 39.037 39.000 -1.307 0.000 1.108 116 F HN 0.119 nan 8.300 nan 0.000 0.679 117 G N 0.042 108.856 108.800 0.023 0.000 2.331 117 G HA2 -0.063 3.899 3.960 0.004 0.000 0.479 117 G HA3 -0.063 3.899 3.960 0.004 0.000 0.479 117 G C -1.815 173.323 174.900 0.397 0.000 1.262 117 G CA -0.868 44.353 45.100 0.203 0.000 1.029 117 G HN 0.017 nan 8.290 nan 0.000 0.487 118 D N 0.831 121.396 120.400 0.276 0.000 2.390 118 D HA 0.588 5.231 4.640 0.004 0.000 0.249 118 D C 0.906 177.404 176.300 0.331 0.000 1.144 118 D CA 2.305 56.406 54.000 0.169 0.000 0.880 118 D CB 0.655 41.461 40.800 0.009 0.000 1.182 118 D HN 1.789 nan 8.370 nan 0.000 0.451 119 G N 2.098 111.112 108.800 0.356 0.000 2.288 119 G HA2 0.172 4.135 3.960 0.004 0.000 0.227 119 G HA3 0.172 4.135 3.960 0.004 0.000 0.227 119 G C -0.996 174.061 174.900 0.262 0.000 1.339 119 G CA -0.151 45.083 45.100 0.223 0.000 1.057 119 G HN 0.824 nan 8.290 nan 0.000 0.470 120 I N -2.165 118.479 120.570 0.124 0.000 2.969 120 I HA 0.763 4.936 4.170 0.004 0.000 0.307 120 I C -0.882 175.258 176.117 0.038 0.000 1.149 120 I CA -1.530 59.808 61.300 0.064 0.000 1.008 120 I CB 2.189 40.189 38.000 -0.001 0.000 1.232 120 I HN 0.388 nan 8.210 nan 0.000 0.435 121 I N 3.496 124.049 120.570 -0.029 0.000 2.325 121 I HA 0.426 4.599 4.170 0.004 0.000 0.291 121 I C 0.913 177.000 176.117 -0.050 0.000 1.019 121 I CA -0.213 61.047 61.300 -0.066 0.000 1.302 121 I CB 0.947 38.882 38.000 -0.108 0.000 1.401 121 I HN 0.797 nan 8.210 nan 0.000 0.485 122 A N 5.125 127.931 122.820 -0.024 0.000 2.371 122 A HA 0.575 4.897 4.320 0.004 0.000 0.257 122 A C 0.882 178.419 177.584 -0.078 0.000 1.089 122 A CA 0.026 52.040 52.037 -0.038 0.000 0.794 122 A CB 0.543 19.539 19.000 -0.007 0.000 1.029 122 A HN 0.877 nan 8.150 nan 0.000 0.488 123 A N 1.788 124.479 122.820 -0.216 0.000 2.387 123 A HA 0.349 4.671 4.320 0.004 0.000 0.234 123 A C 1.147 178.632 177.584 -0.166 0.000 1.253 123 A CA 0.169 51.902 52.037 -0.507 0.000 0.894 123 A CB -0.182 18.489 19.000 -0.548 0.000 0.963 123 A HN 0.677 nan 8.150 nan 0.000 0.508 124 I N -0.742 119.821 120.570 -0.011 0.000 2.899 124 I HA 0.049 4.221 4.170 0.004 0.000 0.257 124 I C 0.511 176.702 176.117 0.123 0.000 1.115 124 I CA 0.619 61.950 61.300 0.052 0.000 1.451 124 I CB -0.934 37.075 38.000 0.014 0.000 1.251 124 I HN 0.266 nan 8.210 nan 0.000 0.456 125 N N 1.904 120.669 118.700 0.108 0.000 2.807 125 N HA 0.117 4.860 4.740 0.004 0.000 0.259 125 N C -1.469 174.159 175.510 0.196 0.000 1.149 125 N CA 0.089 53.203 53.050 0.107 0.000 1.042 125 N CB -0.447 38.072 38.487 0.054 0.000 1.367 125 N HN 0.063 nan 8.380 nan 0.000 0.516 126 F N 2.042 121.989 119.950 -0.006 0.000 2.690 126 F HA 0.365 4.897 4.527 0.007 0.000 0.311 126 F C -1.674 174.128 175.800 0.005 0.000 1.111 126 F CA -0.842 57.154 58.000 -0.006 0.000 1.003 126 F CB 1.022 40.016 39.000 -0.012 0.000 1.283 126 F HN 0.220 nan 8.300 nan 0.000 0.442 127 K N 4.816 124.750 120.400 -0.777 0.000 2.512 127 K HA 0.828 5.150 4.320 0.004 0.000 0.263 127 K C -2.163 173.906 176.600 -0.886 0.000 0.966 127 K CA -1.016 54.916 56.287 -0.591 0.000 0.851 127 K CB 2.821 35.167 32.500 -0.255 0.000 1.395 127 K HN 0.704 nan 8.250 nan 0.000 0.440 128 L N -1.506 119.443 121.223 -0.457 0.000 2.283 128 L HA 0.807 5.150 4.340 0.004 0.000 0.259 128 L C -1.471 175.311 176.870 -0.146 0.000 1.027 128 L CA -0.375 54.287 54.840 -0.297 0.000 0.828 128 L CB 1.849 43.828 42.059 -0.134 0.000 1.380 128 L HN 0.936 nan 8.230 nan 0.000 0.425 129 D N -1.031 119.311 120.400 -0.097 0.000 2.769 129 D HA 0.587 5.230 4.640 0.004 0.000 0.219 129 D C -1.784 174.502 176.300 -0.024 0.000 1.245 129 D CA -0.575 53.391 54.000 -0.055 0.000 0.801 129 D CB 2.038 42.806 40.800 -0.054 0.000 1.598 129 D HN 0.525 nan 8.370 nan 0.000 0.485 130 V N 1.780 121.689 119.914 -0.008 0.000 2.409 130 V HA 0.543 4.665 4.120 0.004 0.000 0.291 130 V C -0.221 175.884 176.094 0.018 0.000 1.020 130 V CA -0.706 61.605 62.300 0.018 0.000 0.848 130 V CB 1.384 33.225 31.823 0.031 0.000 0.990 130 V HN 0.502 nan 8.190 nan 0.000 0.430 131 K N 3.309 123.722 120.400 0.022 0.000 2.316 131 K HA 0.529 4.852 4.320 0.004 0.000 0.251 131 K C -0.768 175.846 176.600 0.024 0.000 0.934 131 K CA -0.922 55.376 56.287 0.019 0.000 0.802 131 K CB 3.103 35.609 32.500 0.010 0.000 1.171 131 K HN 0.583 nan 8.250 nan 0.000 0.426 132 K N 2.264 122.678 120.400 0.023 0.000 2.172 132 K HA 0.350 4.672 4.320 0.004 0.000 0.276 132 K C -0.635 175.976 176.600 0.017 0.000 1.013 132 K CA -0.543 55.758 56.287 0.024 0.000 0.913 132 K CB 1.031 33.546 32.500 0.025 0.000 1.055 132 K HN 0.488 nan 8.250 nan 0.000 0.461 133 V N 0.142 120.066 119.914 0.016 0.000 2.925 133 V HA 0.714 4.836 4.120 0.004 0.000 0.311 133 V C -0.481 175.620 176.094 0.012 0.000 1.104 133 V CA -1.169 61.138 62.300 0.012 0.000 0.954 133 V CB 1.324 33.153 31.823 0.010 0.000 1.022 133 V HN 0.892 nan 8.190 nan 0.000 0.427 134 A N 2.079 124.905 122.820 0.010 0.000 2.462 134 A HA 0.421 4.743 4.320 0.004 0.000 0.243 134 A C 0.102 177.691 177.584 0.008 0.000 1.076 134 A CA 0.068 52.110 52.037 0.009 0.000 0.773 134 A CB 0.106 19.111 19.000 0.008 0.000 1.010 134 A HN 0.998 nan 8.150 nan 0.000 0.493 135 D N 2.735 123.140 120.400 0.008 0.000 2.313 135 D HA 0.304 4.946 4.640 0.004 0.000 0.239 135 D C -1.613 174.691 176.300 0.006 0.000 1.142 135 D CA -1.614 52.390 54.000 0.007 0.000 0.847 135 D CB 1.412 42.216 40.800 0.007 0.000 1.082 135 D HN 0.158 nan 8.370 nan 0.000 0.480 136 P HA -0.120 nan 4.420 nan 0.000 0.217 136 P C 0.441 177.743 177.300 0.005 0.000 1.148 136 P CA 1.080 64.182 63.100 0.004 0.000 0.828 136 P CB 0.313 32.015 31.700 0.004 0.000 0.783 137 E N -1.020 119.183 120.200 0.005 0.000 2.511 137 E HA 0.288 4.641 4.350 0.004 0.000 0.196 137 E C 0.601 177.204 176.600 0.005 0.000 1.066 137 E CA 0.176 56.579 56.400 0.005 0.000 0.871 137 E CB -0.212 29.491 29.700 0.005 0.000 0.863 137 E HN 0.164 nan 8.360 nan 0.000 0.520 138 G N -0.310 108.493 108.800 0.006 0.000 2.841 138 G HA2 0.297 4.260 3.960 0.004 0.000 0.684 138 G HA3 0.297 4.260 3.960 0.004 0.000 0.684 138 G C 0.140 175.045 174.900 0.008 0.000 1.273 138 G CA -0.649 44.455 45.100 0.007 0.000 0.811 138 G HN 0.563 nan 8.290 nan 0.000 0.631 139 G N 0.792 109.598 108.800 0.009 0.000 2.681 139 G HA2 0.268 4.231 3.960 0.004 0.000 0.220 139 G HA3 0.268 4.231 3.960 0.004 0.000 0.220 139 G C -0.300 174.607 174.900 0.011 0.000 1.353 139 G CA 0.337 45.443 45.100 0.010 0.000 0.872 139 G HN 1.549 nan 8.290 nan 0.000 0.557 140 E N 0.190 120.397 120.200 0.013 0.000 2.199 140 E HA 0.560 4.913 4.350 0.004 0.000 0.269 140 E C -0.070 176.539 176.600 0.015 0.000 0.899 140 E CA -0.824 55.585 56.400 0.015 0.000 0.772 140 E CB 2.015 31.726 29.700 0.019 0.000 1.155 140 E HN 0.519 nan 8.360 nan 0.000 0.408 141 R N 1.069 121.578 120.500 0.015 0.000 2.407 141 R HA 0.562 4.904 4.340 0.004 0.000 0.303 141 R C -0.725 175.588 176.300 0.021 0.000 0.981 141 R CA -0.687 55.422 56.100 0.015 0.000 0.905 141 R CB 1.739 32.045 30.300 0.010 0.000 1.099 141 R HN 0.507 nan 8.270 nan 0.000 0.459 142 A N 2.991 125.826 122.820 0.026 0.000 2.276 142 A HA 0.454 4.777 4.320 0.004 0.000 0.316 142 A C -0.384 177.222 177.584 0.037 0.000 1.229 142 A CA -0.599 51.462 52.037 0.040 0.000 0.851 142 A CB 1.041 20.076 19.000 0.058 0.000 1.165 142 A HN 0.453 nan 8.150 nan 0.000 0.513 143 V N 4.499 124.435 119.914 0.036 0.000 2.334 143 V HA 0.288 4.410 4.120 0.004 0.000 0.281 143 V C -0.591 175.529 176.094 0.043 0.000 1.016 143 V CA -0.178 62.140 62.300 0.030 0.000 0.832 143 V CB 0.811 32.642 31.823 0.014 0.000 0.999 143 V HN 0.724 nan 8.190 nan 0.000 0.439 144 I N 4.260 124.869 120.570 0.065 0.000 2.331 144 I HA 0.398 4.570 4.170 0.004 0.000 0.292 144 I C 0.594 176.736 176.117 0.041 0.000 0.998 144 I CA 0.527 61.874 61.300 0.078 0.000 1.267 144 I CB 1.727 39.834 38.000 0.178 0.000 1.386 144 I HN 0.524 nan 8.210 nan 0.000 0.476 145 T N 7.414 121.971 114.554 0.006 0.000 2.770 145 T HA 0.586 4.939 4.350 0.004 0.000 0.283 145 T C -0.191 174.478 174.700 -0.052 0.000 0.988 145 T CA -0.524 61.565 62.100 -0.018 0.000 0.957 145 T CB 0.544 69.390 68.868 -0.036 0.000 0.930 145 T HN 0.235 nan 8.240 nan 0.000 0.443 146 L N 3.528 124.741 121.223 -0.015 0.000 2.272 146 L HA 0.560 4.903 4.340 0.004 0.000 0.289 146 L C -0.171 176.663 176.870 -0.059 0.000 1.032 146 L CA -0.787 54.050 54.840 -0.005 0.000 0.810 146 L CB 1.056 43.232 42.059 0.195 0.000 1.205 146 L HN 0.531 nan 8.230 nan 0.000 0.422 147 D N 2.935 123.166 120.400 -0.282 0.000 2.469 147 D HA 0.547 5.189 4.640 0.004 0.000 0.251 147 D C -0.508 175.709 176.300 -0.139 0.000 1.173 147 D CA -0.112 53.783 54.000 -0.176 0.000 0.882 147 D CB 1.998 42.678 40.800 -0.200 0.000 1.129 147 D HN 0.638 nan 8.370 nan 0.000 0.549 148 G N 2.207 111.066 108.800 0.098 0.000 2.563 148 G HA2 0.414 4.377 3.960 0.004 0.000 0.302 148 G HA3 0.414 4.377 3.960 0.004 0.000 0.302 148 G C -0.779 174.171 174.900 0.083 0.000 1.301 148 G CA -0.827 44.403 45.100 0.216 0.000 0.965 148 G HN 0.359 nan 8.290 nan 0.000 0.480 149 K N 0.211 120.659 120.400 0.079 0.000 2.326 149 K HA 0.252 4.575 4.320 0.004 0.000 0.275 149 K C -0.875 175.738 176.600 0.022 0.000 1.018 149 K CA -0.565 55.753 56.287 0.052 0.000 0.962 149 K CB 0.513 33.039 32.500 0.043 0.000 0.953 149 K HN 0.486 nan 8.250 nan 0.000 0.475 150 Y N 5.407 125.631 120.300 -0.128 0.000 2.359 150 Y HA 0.251 4.803 4.550 0.003 0.000 0.334 150 Y C -1.126 174.747 175.900 -0.045 0.000 1.058 150 Y CA -0.473 57.518 58.100 -0.183 0.000 1.244 150 Y CB 0.434 38.767 38.460 -0.211 0.000 1.187 150 Y HN 0.387 nan 8.280 nan 0.000 0.510 151 L N 10.157 131.033 121.223 -0.578 0.000 2.318 151 L HA 0.409 4.752 4.340 0.004 0.000 0.277 151 L C -2.339 174.058 176.870 -0.788 0.000 1.008 151 L CA -2.181 52.322 54.840 -0.561 0.000 0.846 151 L CB 1.587 43.499 42.059 -0.244 0.000 1.220 151 L HN 0.546 nan 8.230 nan 0.000 0.423 152 P HA 0.088 nan 4.420 nan 0.000 0.271 152 P C -0.492 176.720 177.300 -0.146 0.000 1.218 152 P CA -0.149 62.670 63.100 -0.468 0.000 0.780 152 P CB 1.070 32.639 31.700 -0.218 0.000 0.901 153 T N 3.706 118.252 114.554 -0.015 0.000 2.743 153 T HA 0.314 4.667 4.350 0.004 0.000 0.292 153 T C 0.080 174.814 174.700 0.057 0.000 0.972 153 T CA -0.407 61.711 62.100 0.029 0.000 0.967 153 T CB 0.429 69.327 68.868 0.050 0.000 0.926 153 T HN 0.275 nan 8.240 nan 0.000 0.459 154 K N 3.131 123.572 120.400 0.068 0.000 2.267 154 K HA 0.619 4.941 4.320 0.004 0.000 0.246 154 K C -2.401 174.268 176.600 0.116 0.000 0.954 154 K CA -1.974 54.361 56.287 0.079 0.000 0.824 154 K CB 0.778 33.320 32.500 0.070 0.000 1.167 154 K HN 0.313 nan 8.250 nan 0.000 0.431 155 P HA 0.083 nan 4.420 nan 0.000 0.269 155 P C -1.031 176.338 177.300 0.114 0.000 1.215 155 P CA -0.200 62.914 63.100 0.023 0.000 0.780 155 P CB 0.248 31.926 31.700 -0.037 0.000 0.898 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574