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 2iu7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 I N 4.677 125.252 120.570 0.008 0.000 2.872 2 I HA 0.123 4.296 4.170 0.005 0.000 0.291 2 I C -0.567 175.555 176.117 0.009 0.000 1.216 2 I CA 0.750 62.057 61.300 0.011 0.000 1.424 2 I CB 0.290 38.297 38.000 0.011 0.000 1.351 2 I HN 0.613 nan 8.210 nan 0.000 0.592 3 Q N 5.719 125.526 119.800 0.010 0.000 2.389 3 Q HA 0.495 4.838 4.340 0.005 0.000 0.277 3 Q C -1.190 174.815 176.000 0.008 0.000 1.082 3 Q CA -0.748 55.059 55.803 0.008 0.000 0.810 3 Q CB 2.193 30.936 28.738 0.007 0.000 1.374 3 Q HN 0.744 nan 8.270 nan 0.000 0.422 4 S N 0.733 116.436 115.700 0.005 0.000 2.569 4 S HA 0.640 5.113 4.470 0.005 0.000 0.280 4 S C -0.610 173.990 174.600 0.001 0.000 1.111 4 S CA -0.862 57.340 58.200 0.004 0.000 0.887 4 S CB 2.436 65.638 63.200 0.004 0.000 1.095 4 S HN 0.357 nan 8.310 nan 0.000 0.476 5 Q N 0.876 120.676 119.800 -0.001 0.000 2.215 5 Q HA 0.522 4.864 4.340 0.005 0.000 0.256 5 Q C 0.619 176.617 176.000 -0.004 0.000 0.972 5 Q CA -0.529 55.272 55.803 -0.003 0.000 0.889 5 Q CB 1.723 30.459 28.738 -0.005 0.000 1.281 5 Q HN 0.936 nan 8.270 nan 0.000 0.456 6 I N -2.348 118.219 120.570 -0.004 0.000 4.327 6 I HA 0.358 4.531 4.170 0.005 0.000 0.331 6 I C 0.085 176.199 176.117 -0.005 0.000 1.348 6 I CA -0.253 61.044 61.300 -0.005 0.000 1.152 6 I CB 0.693 38.691 38.000 -0.004 0.000 1.151 6 I HN 0.239 nan 8.210 nan 0.000 0.410 7 N N 2.205 120.901 118.700 -0.006 0.000 2.448 7 N HA 0.276 5.019 4.740 0.005 0.000 0.279 7 N C 0.890 176.395 175.510 -0.007 0.000 1.025 7 N CA -0.826 52.221 53.050 -0.006 0.000 0.898 7 N CB 1.509 39.994 38.487 -0.005 0.000 1.303 7 N HN 0.283 nan 8.380 nan 0.000 0.495 8 R N 2.801 123.296 120.500 -0.009 0.000 2.193 8 R HA -0.045 4.297 4.340 0.005 0.000 0.229 8 R C 0.222 176.516 176.300 -0.010 0.000 1.110 8 R CA 0.962 57.055 56.100 -0.011 0.000 0.988 8 R CB -0.312 29.979 30.300 -0.014 0.000 0.871 8 R HN 0.376 nan 8.270 nan 0.000 0.458 9 N N 1.150 119.846 118.700 -0.007 0.000 2.381 9 N HA -0.081 4.662 4.740 0.005 0.000 0.182 9 N C 1.636 177.143 175.510 -0.004 0.000 1.025 9 N CA 0.918 53.964 53.050 -0.005 0.000 0.888 9 N CB -0.077 38.408 38.487 -0.004 0.000 0.965 9 N HN 0.234 nan 8.380 nan 0.000 0.438 10 I N 1.285 121.853 120.570 -0.004 0.000 2.142 10 I HA -0.198 3.975 4.170 0.005 0.000 0.240 10 I C 2.174 178.289 176.117 -0.004 0.000 1.078 10 I CA 1.197 62.495 61.300 -0.003 0.000 1.343 10 I CB -0.778 37.220 38.000 -0.003 0.000 1.046 10 I HN 0.099 nan 8.210 nan 0.000 0.405 11 R N 0.429 120.925 120.500 -0.007 0.000 2.115 11 R HA 0.012 4.354 4.340 0.005 0.000 0.226 11 R C 2.298 178.594 176.300 -0.008 0.000 1.100 11 R CA 0.727 56.821 56.100 -0.009 0.000 0.980 11 R CB -0.585 29.705 30.300 -0.016 0.000 0.875 11 R HN 0.400 nan 8.270 nan 0.000 0.445 12 L N 0.617 121.836 121.223 -0.008 0.000 2.093 12 L HA -0.157 4.186 4.340 0.005 0.000 0.208 12 L C 1.707 178.578 176.870 0.001 0.000 1.085 12 L CA 1.110 55.947 54.840 -0.005 0.000 0.755 12 L CB -0.415 41.640 42.059 -0.006 0.000 0.904 12 L HN 0.038 nan 8.230 nan 0.000 0.435 13 D N 0.084 120.484 120.400 0.001 0.000 2.144 13 D HA -0.168 4.475 4.640 0.005 0.000 0.199 13 D C 2.045 178.348 176.300 0.005 0.000 0.984 13 D CA 0.974 54.976 54.000 0.003 0.000 0.834 13 D CB -0.037 40.764 40.800 0.002 0.000 0.955 13 D HN 0.136 nan 8.370 nan 0.000 0.465 14 L N 1.009 122.234 121.223 0.004 0.000 2.027 14 L HA -0.040 4.302 4.340 0.005 0.000 0.206 14 L C 2.128 179.005 176.870 0.012 0.000 1.074 14 L CA 1.789 56.633 54.840 0.006 0.000 0.745 14 L CB -0.906 41.155 42.059 0.003 0.000 0.898 14 L HN -0.030 nan 8.230 nan 0.000 0.433 15 A N -0.429 122.399 122.820 0.013 0.000 1.903 15 A HA -0.290 4.033 4.320 0.005 0.000 0.219 15 A C 2.016 179.619 177.584 0.032 0.000 1.191 15 A CA 2.221 54.273 52.037 0.025 0.000 0.638 15 A CB -1.037 17.974 19.000 0.018 0.000 0.823 15 A HN 0.589 nan 8.150 nan 0.000 0.451 16 D N -0.147 120.267 120.400 0.023 0.000 2.117 16 D HA -0.049 4.593 4.640 0.005 0.000 0.197 16 D C 2.248 178.559 176.300 0.018 0.000 0.987 16 D CA 1.553 55.566 54.000 0.022 0.000 0.829 16 D CB -0.525 40.284 40.800 0.015 0.000 0.961 16 D HN 0.457 nan 8.370 nan 0.000 0.460 17 A N 0.771 123.599 122.820 0.013 0.000 1.902 17 A HA -0.127 4.195 4.320 0.005 0.000 0.217 17 A C 2.389 179.977 177.584 0.008 0.000 1.181 17 A CA 0.812 52.854 52.037 0.008 0.000 0.623 17 A CB -0.695 18.308 19.000 0.006 0.000 0.818 17 A HN 0.179 nan 8.150 nan 0.000 0.443 18 I N -0.271 120.308 120.570 0.015 0.000 2.226 18 I HA -0.267 3.906 4.170 0.005 0.000 0.245 18 I C 2.317 178.439 176.117 0.008 0.000 1.100 18 I CA 1.170 62.480 61.300 0.016 0.000 1.374 18 I CB -0.283 37.738 38.000 0.035 0.000 1.057 18 I HN 0.301 nan 8.210 nan 0.000 0.413 19 L N -0.286 120.953 121.223 0.026 0.000 2.141 19 L HA -0.214 4.129 4.340 0.005 0.000 0.209 19 L C 2.522 179.385 176.870 -0.012 0.000 1.094 19 L CA 0.790 55.639 54.840 0.017 0.000 0.763 19 L CB -0.476 41.617 42.059 0.057 0.000 0.908 19 L HN 0.299 nan 8.230 nan 0.000 0.437 20 L N -0.651 120.569 121.223 -0.004 0.000 2.027 20 L HA -0.175 4.168 4.340 0.005 0.000 0.206 20 L C 2.767 179.624 176.870 -0.021 0.000 1.074 20 L CA 1.951 56.785 54.840 -0.010 0.000 0.745 20 L CB -0.570 41.487 42.059 -0.004 0.000 0.898 20 L HN 0.165 nan 8.230 nan 0.000 0.433 21 S N -0.694 114.993 115.700 -0.021 0.000 2.368 21 S HA -0.292 4.181 4.470 0.005 0.000 0.225 21 S C 2.236 176.808 174.600 -0.046 0.000 1.030 21 S CA 1.794 59.978 58.200 -0.027 0.000 0.999 21 S CB -0.402 62.785 63.200 -0.020 0.000 0.844 21 S HN 0.523 nan 8.310 nan 0.000 0.459 22 K N 0.573 120.934 120.400 -0.066 0.000 2.044 22 K HA -0.118 4.205 4.320 0.005 0.000 0.210 22 K C 2.179 178.714 176.600 -0.108 0.000 1.049 22 K CA 1.467 57.684 56.287 -0.117 0.000 0.927 22 K CB -0.616 31.766 32.500 -0.197 0.000 0.713 22 K HN 0.429 nan 8.250 nan 0.000 0.443 23 A N 1.162 123.933 122.820 -0.081 0.000 1.898 23 A HA -0.153 4.169 4.320 0.005 0.000 0.216 23 A C 1.888 179.444 177.584 -0.046 0.000 1.181 23 A CA 1.665 53.665 52.037 -0.062 0.000 0.620 23 A CB -0.332 18.645 19.000 -0.039 0.000 0.819 23 A HN 0.340 nan 8.150 nan 0.000 0.442 24 K N -0.226 120.151 120.400 -0.038 0.000 2.147 24 K HA -0.088 4.235 4.320 0.005 0.000 0.205 24 K C 1.603 178.184 176.600 -0.031 0.000 1.049 24 K CA 1.490 57.760 56.287 -0.028 0.000 0.936 24 K CB -0.098 32.389 32.500 -0.022 0.000 0.722 24 K HN 0.387 nan 8.250 nan 0.000 0.446 25 K N 0.514 120.890 120.400 -0.040 0.000 2.444 25 K HA -0.046 4.277 4.320 0.005 0.000 0.193 25 K C -0.185 176.387 176.600 -0.047 0.000 1.024 25 K CA 0.289 56.552 56.287 -0.040 0.000 1.077 25 K CB 0.259 32.733 32.500 -0.043 0.000 0.833 25 K HN 0.019 nan 8.250 nan 0.000 0.517 26 D N 0.627 120.994 120.400 -0.054 0.000 2.772 26 D HA -0.163 4.480 4.640 0.005 0.000 0.233 26 D C -1.057 175.198 176.300 -0.075 0.000 1.143 26 D CA 0.400 54.365 54.000 -0.058 0.000 0.700 26 D CB -0.653 40.124 40.800 -0.038 0.000 1.076 26 D HN -0.058 nan 8.370 nan 0.000 0.430 27 L N 0.308 121.467 121.223 -0.106 0.000 2.439 27 L HA 0.489 4.831 4.340 0.005 0.000 0.261 27 L C 1.170 177.927 176.870 -0.188 0.000 1.153 27 L CA -0.370 54.395 54.840 -0.125 0.000 0.808 27 L CB 1.245 43.224 42.059 -0.133 0.000 1.126 27 L HN 0.252 nan 8.230 nan 0.000 0.460 28 S N 0.217 115.826 115.700 -0.151 0.000 2.651 28 S HA 0.440 4.913 4.470 0.005 0.000 0.291 28 S C 1.042 175.530 174.600 -0.186 0.000 1.141 28 S CA -0.524 57.579 58.200 -0.162 0.000 1.027 28 S CB 0.519 63.699 63.200 -0.033 0.000 1.043 28 S HN 0.367 nan 8.310 nan 0.000 0.530 29 F N 0.896 120.849 119.950 0.006 0.000 2.171 29 F HA -0.004 4.526 4.527 0.005 0.000 0.300 29 F C 2.834 178.639 175.800 0.009 0.000 1.090 29 F CA 1.315 59.318 58.000 0.005 0.000 1.293 29 F CB -0.729 38.273 39.000 0.003 0.000 1.013 29 F HN 0.782 nan 8.300 nan 0.000 0.486 30 A N 0.607 123.535 122.820 0.179 0.000 1.883 30 A HA -0.279 4.043 4.320 0.005 0.000 0.217 30 A C 2.177 179.802 177.584 0.068 0.000 1.186 30 A CA 2.069 54.170 52.037 0.106 0.000 0.624 30 A CB -0.982 18.064 19.000 0.077 0.000 0.822 30 A HN 0.560 nan 8.150 nan 0.000 0.444 31 E N -0.230 119.993 120.200 0.039 0.000 2.152 31 E HA -0.125 4.228 4.350 0.005 0.000 0.192 31 E C 1.867 178.480 176.600 0.022 0.000 0.983 31 E CA 1.110 57.522 56.400 0.019 0.000 0.818 31 E CB -0.400 29.299 29.700 -0.002 0.000 0.758 31 E HN 0.617 nan 8.360 nan 0.000 0.467 32 I N 1.684 122.269 120.570 0.025 0.000 2.226 32 I HA -0.246 3.927 4.170 0.005 0.000 0.245 32 I C 2.626 178.781 176.117 0.063 0.000 1.100 32 I CA 1.366 62.688 61.300 0.036 0.000 1.374 32 I CB -0.248 37.777 38.000 0.042 0.000 1.057 32 I HN 0.258 nan 8.210 nan 0.000 0.413 33 A N -0.562 122.310 122.820 0.086 0.000 2.067 33 A HA -0.128 4.194 4.320 0.005 0.000 0.217 33 A C 0.955 178.576 177.584 0.061 0.000 1.156 33 A CA 0.349 52.438 52.037 0.087 0.000 0.683 33 A CB -0.519 18.542 19.000 0.101 0.000 0.808 33 A HN 0.388 nan 8.150 nan 0.000 0.455 34 D N -1.224 119.205 120.400 0.049 0.000 2.417 34 D HA 0.383 5.025 4.640 0.005 0.000 0.250 34 D C 1.215 177.532 176.300 0.029 0.000 1.166 34 D CA 1.565 55.586 54.000 0.035 0.000 0.881 34 D CB 0.229 41.046 40.800 0.028 0.000 1.164 34 D HN 0.494 nan 8.370 nan 0.000 0.467 35 G N 2.466 111.281 108.800 0.024 0.000 2.195 35 G HA2 -0.329 3.633 3.960 0.005 0.000 0.246 35 G HA3 -0.329 3.633 3.960 0.005 0.000 0.246 35 G C 1.115 176.029 174.900 0.023 0.000 0.984 35 G CA 0.738 45.850 45.100 0.020 0.000 0.633 35 G HN 0.744 nan 8.290 nan 0.000 0.525 36 T N -1.842 112.731 114.554 0.033 0.000 3.067 36 T HA 0.408 4.761 4.350 0.005 0.000 0.257 36 T C 2.545 177.261 174.700 0.027 0.000 1.105 36 T CA 1.729 63.852 62.100 0.038 0.000 1.104 36 T CB 0.152 69.058 68.868 0.063 0.000 0.925 36 T HN 2.204 nan 8.240 nan 0.000 0.498 37 G N 1.153 109.965 108.800 0.019 0.000 2.184 37 G HA2 -0.206 3.757 3.960 0.005 0.000 0.264 37 G HA3 -0.206 3.757 3.960 0.005 0.000 0.264 37 G C -0.101 174.796 174.900 -0.004 0.000 0.975 37 G CA 0.428 45.530 45.100 0.003 0.000 0.642 37 G HN 0.643 nan 8.290 nan 0.000 0.536 38 L N 0.057 121.292 121.223 0.020 0.000 2.333 38 L HA 0.815 5.158 4.340 0.005 0.000 0.269 38 L C 0.925 177.830 176.870 0.058 0.000 1.010 38 L CA -0.848 54.007 54.840 0.024 0.000 0.818 38 L CB 1.893 44.003 42.059 0.085 0.000 1.306 38 L HN 0.243 nan 8.230 nan 0.000 0.430 39 A N 0.823 123.675 122.820 0.054 0.000 2.483 39 A HA 0.056 4.378 4.320 0.005 0.000 0.238 39 A C 1.135 178.780 177.584 0.102 0.000 1.070 39 A CA -0.008 52.066 52.037 0.062 0.000 0.770 39 A CB 0.278 19.302 19.000 0.040 0.000 1.008 39 A HN 0.969 nan 8.150 nan 0.000 0.497 40 E N 1.765 122.006 120.200 0.067 0.000 2.097 40 E HA -0.235 4.117 4.350 0.005 0.000 0.196 40 E C 2.030 178.650 176.600 0.034 0.000 1.000 40 E CA 1.562 58.001 56.400 0.065 0.000 0.804 40 E CB -0.146 29.585 29.700 0.053 0.000 0.740 40 E HN 0.825 nan 8.360 nan 0.000 0.454 41 A N 0.329 123.163 122.820 0.023 0.000 1.933 41 A HA -0.173 4.150 4.320 0.005 0.000 0.218 41 A C 1.952 179.539 177.584 0.006 0.000 1.175 41 A CA 1.218 53.245 52.037 -0.017 0.000 0.628 41 A CB -0.765 18.225 19.000 -0.016 0.000 0.814 41 A HN 0.485 nan 8.150 nan 0.000 0.444 42 F N 0.500 120.425 119.950 -0.041 0.000 2.113 42 F HA -0.119 4.411 4.527 0.005 0.000 0.297 42 F C 2.267 178.056 175.800 -0.019 0.000 1.103 42 F CA 1.951 59.935 58.000 -0.026 0.000 1.248 42 F CB -0.226 38.763 39.000 -0.018 0.000 0.999 42 F HN 0.023 nan 8.300 nan 0.000 0.475 43 V N -0.263 119.713 119.914 0.104 0.000 2.343 43 V HA -0.300 3.823 4.120 0.005 0.000 0.247 43 V C 2.282 178.341 176.094 -0.057 0.000 1.051 43 V CA 2.349 64.673 62.300 0.039 0.000 1.036 43 V CB -1.137 30.759 31.823 0.123 0.000 0.654 43 V HN 0.423 nan 8.190 nan 0.000 0.451 44 T N 0.481 114.990 114.554 -0.075 0.000 2.708 44 T HA -0.147 4.206 4.350 0.005 0.000 0.266 44 T C 2.111 176.676 174.700 -0.224 0.000 1.037 44 T CA 1.603 63.594 62.100 -0.181 0.000 1.146 44 T CB -0.465 68.166 68.868 -0.395 0.000 0.865 44 T HN 0.566 nan 8.240 nan 0.000 0.435 45 A N 1.561 124.232 122.820 -0.248 0.000 1.908 45 A HA 0.049 4.371 4.320 0.005 0.000 0.218 45 A C 2.640 180.067 177.584 -0.261 0.000 1.181 45 A CA 2.017 53.902 52.037 -0.254 0.000 0.627 45 A CB -1.156 17.683 19.000 -0.268 0.000 0.818 45 A HN 0.520 nan 8.150 nan 0.000 0.445 46 A N -0.125 122.491 122.820 -0.339 0.000 1.877 46 A HA -0.073 4.250 4.320 0.005 0.000 0.216 46 A C 2.162 179.676 177.584 -0.117 0.000 1.186 46 A CA 1.535 53.417 52.037 -0.259 0.000 0.620 46 A CB -0.696 18.139 19.000 -0.275 0.000 0.822 46 A HN 0.492 nan 8.150 nan 0.000 0.443 47 L N -0.662 120.523 121.223 -0.064 0.000 2.042 47 L HA -0.178 4.165 4.340 0.005 0.000 0.210 47 L C 1.945 178.815 176.870 -0.001 0.000 1.076 47 L CA 1.069 55.916 54.840 0.011 0.000 0.749 47 L CB -0.576 41.551 42.059 0.113 0.000 0.893 47 L HN 0.363 nan 8.230 nan 0.000 0.432 48 L N -0.313 120.884 121.223 -0.044 0.000 2.627 48 L HA 0.167 4.510 4.340 0.005 0.000 0.233 48 L C 1.323 178.160 176.870 -0.055 0.000 1.144 48 L CA 0.469 55.281 54.840 -0.046 0.000 0.892 48 L CB -0.477 41.532 42.059 -0.084 0.000 1.039 48 L HN 0.495 nan 8.230 nan 0.000 0.442 49 G N -0.225 108.537 108.800 -0.064 0.000 2.141 49 G HA2 -0.222 3.740 3.960 0.005 0.000 0.231 49 G HA3 -0.222 3.740 3.960 0.005 0.000 0.231 49 G C 0.708 175.564 174.900 -0.072 0.000 0.984 49 G CA -0.036 45.030 45.100 -0.057 0.000 0.660 49 G HN 0.358 nan 8.290 nan 0.000 0.525 50 Q N -0.847 118.889 119.800 -0.108 0.000 2.217 50 Q HA 0.262 4.604 4.340 0.005 0.000 0.217 50 Q C 0.755 176.668 176.000 -0.144 0.000 0.844 50 Q CA 0.648 56.385 55.803 -0.109 0.000 0.957 50 Q CB 0.902 29.575 28.738 -0.109 0.000 1.127 50 Q HN 0.647 nan 8.270 nan 0.000 0.503 51 Q N -0.492 119.182 119.800 -0.210 0.000 2.511 51 Q HA 0.709 5.052 4.340 0.005 0.000 0.289 51 Q C -1.325 174.566 176.000 -0.182 0.000 1.021 51 Q CA -0.642 54.995 55.803 -0.277 0.000 0.785 51 Q CB 2.144 30.403 28.738 -0.798 0.000 1.472 51 Q HN 0.058 nan 8.270 nan 0.000 0.411 52 A N 1.477 124.266 122.820 -0.051 0.000 2.292 52 A HA 0.691 5.014 4.320 0.005 0.000 0.319 52 A C -0.503 177.154 177.584 0.121 0.000 1.206 52 A CA -0.505 51.551 52.037 0.032 0.000 0.835 52 A CB 0.385 19.428 19.000 0.072 0.000 1.164 52 A HN 0.565 nan 8.150 nan 0.000 0.505 53 L N 3.362 124.638 121.223 0.089 0.000 2.326 53 L HA 0.333 4.675 4.340 0.005 0.000 0.278 53 L C -2.023 174.916 176.870 0.116 0.000 1.092 53 L CA -1.857 53.072 54.840 0.148 0.000 0.810 53 L CB 1.148 43.263 42.059 0.093 0.000 1.153 53 L HN 0.470 nan 8.230 nan 0.000 0.439 54 P HA 0.018 nan 4.420 nan 0.000 0.270 54 P C 0.177 177.508 177.300 0.051 0.000 1.223 54 P CA -0.120 63.020 63.100 0.066 0.000 0.785 54 P CB 0.766 32.495 31.700 0.049 0.000 0.923 55 A N 1.935 124.776 122.820 0.035 0.000 1.908 55 A HA -0.236 4.087 4.320 0.005 0.000 0.218 55 A C 1.725 179.325 177.584 0.027 0.000 1.181 55 A CA 2.089 54.143 52.037 0.028 0.000 0.627 55 A CB -1.315 17.697 19.000 0.020 0.000 0.818 55 A HN 0.495 nan 8.150 nan 0.000 0.445 56 D N -0.248 120.167 120.400 0.025 0.000 2.144 56 D HA 0.011 4.654 4.640 0.005 0.000 0.200 56 D C 2.212 178.529 176.300 0.029 0.000 0.978 56 D CA 1.419 55.432 54.000 0.023 0.000 0.833 56 D CB -0.378 40.433 40.800 0.018 0.000 0.961 56 D HN 0.433 nan 8.370 nan 0.000 0.470 57 A N 0.921 123.766 122.820 0.041 0.000 1.898 57 A HA 0.025 4.348 4.320 0.005 0.000 0.216 57 A C 2.298 179.911 177.584 0.049 0.000 1.181 57 A CA 1.936 54.005 52.037 0.053 0.000 0.620 57 A CB -0.690 18.358 19.000 0.079 0.000 0.819 57 A HN 0.214 nan 8.150 nan 0.000 0.442 58 A N -0.096 122.752 122.820 0.047 0.000 1.908 58 A HA -0.187 4.136 4.320 0.005 0.000 0.218 58 A C 2.250 179.850 177.584 0.027 0.000 1.181 58 A CA 1.612 53.671 52.037 0.037 0.000 0.627 58 A CB -0.478 18.542 19.000 0.033 0.000 0.818 58 A HN 0.541 nan 8.150 nan 0.000 0.445 59 R N -1.343 119.172 120.500 0.024 0.000 2.096 59 R HA -0.082 4.261 4.340 0.005 0.000 0.235 59 R C 2.116 178.427 176.300 0.018 0.000 1.127 59 R CA 1.349 57.460 56.100 0.018 0.000 0.968 59 R CB -0.466 29.844 30.300 0.016 0.000 0.861 59 R HN 0.506 nan 8.270 nan 0.000 0.440 60 L N 0.820 122.056 121.223 0.022 0.000 2.005 60 L HA -0.133 4.210 4.340 0.005 0.000 0.207 60 L C 2.295 179.177 176.870 0.021 0.000 1.072 60 L CA 1.556 56.408 54.840 0.021 0.000 0.744 60 L CB -0.483 41.591 42.059 0.025 0.000 0.895 60 L HN 0.059 nan 8.230 nan 0.000 0.433 61 V N -2.216 117.715 119.914 0.028 0.000 2.490 61 V HA -0.036 4.087 4.120 0.005 0.000 0.250 61 V C 2.301 178.406 176.094 0.018 0.000 1.061 61 V CA 1.648 63.965 62.300 0.027 0.000 1.064 61 V CB -1.996 29.851 31.823 0.040 0.000 0.670 61 V HN 0.439 nan 8.190 nan 0.000 0.461 62 G N -0.098 108.713 108.800 0.017 0.000 2.408 62 G HA2 -0.086 3.877 3.960 0.005 0.000 0.217 62 G HA3 -0.086 3.877 3.960 0.005 0.000 0.217 62 G C 1.719 176.623 174.900 0.007 0.000 1.150 62 G CA 1.136 46.243 45.100 0.012 0.000 0.776 62 G HN 0.878 nan 8.290 nan 0.000 0.542 63 A N 1.174 123.998 122.820 0.008 0.000 1.877 63 A HA -0.005 4.318 4.320 0.005 0.000 0.216 63 A C 2.284 179.868 177.584 0.001 0.000 1.186 63 A CA 1.902 53.941 52.037 0.004 0.000 0.620 63 A CB -0.379 18.624 19.000 0.006 0.000 0.822 63 A HN 0.366 nan 8.150 nan 0.000 0.443 64 K N -0.648 119.753 120.400 0.001 0.000 2.211 64 K HA -0.023 4.299 4.320 0.005 0.000 0.204 64 K C 1.223 177.816 176.600 -0.012 0.000 1.047 64 K CA 1.241 57.525 56.287 -0.005 0.000 0.935 64 K CB -0.246 32.252 32.500 -0.004 0.000 0.728 64 K HN 0.464 nan 8.250 nan 0.000 0.452 65 L N -0.047 121.171 121.223 -0.009 0.000 2.693 65 L HA 0.091 4.433 4.340 0.005 0.000 0.235 65 L C -0.193 176.672 176.870 -0.009 0.000 1.127 65 L CA -0.234 54.598 54.840 -0.013 0.000 0.914 65 L CB 0.151 42.204 42.059 -0.010 0.000 1.193 65 L HN 0.136 nan 8.230 nan 0.000 0.502 66 D N 1.427 121.824 120.400 -0.005 0.000 2.705 66 D HA -0.194 4.449 4.640 0.005 0.000 0.240 66 D C -0.272 176.027 176.300 -0.002 0.000 1.137 66 D CA 0.555 54.553 54.000 -0.004 0.000 0.677 66 D CB -0.875 39.922 40.800 -0.006 0.000 1.049 66 D HN 0.138 nan 8.370 nan 0.000 0.427 67 L N 0.829 122.052 121.223 0.001 0.000 2.395 67 L HA 0.292 4.635 4.340 0.005 0.000 0.269 67 L C 1.331 178.203 176.870 0.003 0.000 1.133 67 L CA -0.757 54.084 54.840 0.003 0.000 0.812 67 L CB 0.614 42.676 42.059 0.006 0.000 1.125 67 L HN 0.207 nan 8.230 nan 0.000 0.452 68 D N 0.929 121.331 120.400 0.003 0.000 2.384 68 D HA -0.015 4.628 4.640 0.005 0.000 0.244 68 D C 0.671 176.973 176.300 0.004 0.000 1.251 68 D CA -0.387 53.614 54.000 0.003 0.000 0.961 68 D CB 0.699 41.500 40.800 0.002 0.000 1.116 68 D HN 0.337 nan 8.370 nan 0.000 0.484 69 E N -0.237 119.965 120.200 0.004 0.000 2.106 69 E HA -0.137 4.216 4.350 0.005 0.000 0.192 69 E C 1.370 177.973 176.600 0.005 0.000 0.984 69 E CA 0.990 57.393 56.400 0.005 0.000 0.806 69 E CB -0.267 29.435 29.700 0.004 0.000 0.750 69 E HN 0.500 nan 8.360 nan 0.000 0.458 70 D N 0.087 120.489 120.400 0.004 0.000 2.144 70 D HA -0.073 4.569 4.640 0.005 0.000 0.199 70 D C 1.974 178.277 176.300 0.005 0.000 0.984 70 D CA 0.926 54.928 54.000 0.004 0.000 0.834 70 D CB -0.148 40.654 40.800 0.003 0.000 0.955 70 D HN -0.006 nan 8.370 nan 0.000 0.465 71 S N -0.089 115.614 115.700 0.005 0.000 2.371 71 S HA -0.023 4.450 4.470 0.005 0.000 0.224 71 S C 2.156 176.760 174.600 0.008 0.000 1.029 71 S CA 0.334 58.538 58.200 0.006 0.000 0.978 71 S CB -0.034 63.170 63.200 0.006 0.000 0.833 71 S HN 0.256 nan 8.310 nan 0.000 0.466 72 I N 1.133 121.709 120.570 0.009 0.000 2.286 72 I HA -0.176 3.997 4.170 0.005 0.000 0.248 72 I C 2.275 178.399 176.117 0.012 0.000 1.115 72 I CA 0.795 62.102 61.300 0.011 0.000 1.392 72 I CB -0.276 37.731 38.000 0.011 0.000 1.065 72 I HN 0.225 nan 8.210 nan 0.000 0.418 73 L N 0.592 121.821 121.223 0.010 0.000 2.056 73 L HA -0.160 4.183 4.340 0.005 0.000 0.207 73 L C 2.299 179.174 176.870 0.009 0.000 1.078 73 L CA 1.749 56.595 54.840 0.010 0.000 0.749 73 L CB -0.420 41.643 42.059 0.007 0.000 0.901 73 L HN 0.124 nan 8.230 nan 0.000 0.433 74 L N -1.103 120.124 121.223 0.006 0.000 2.079 74 L HA -0.259 4.084 4.340 0.005 0.000 0.210 74 L C 2.444 179.316 176.870 0.003 0.000 1.081 74 L CA 1.246 56.088 54.840 0.004 0.000 0.752 74 L CB -0.507 41.554 42.059 0.002 0.000 0.896 74 L HN 0.320 nan 8.230 nan 0.000 0.433 75 L N -0.887 120.339 121.223 0.006 0.000 2.265 75 L HA -0.211 4.132 4.340 0.005 0.000 0.215 75 L C 2.293 179.170 176.870 0.012 0.000 1.117 75 L CA 0.977 55.820 54.840 0.005 0.000 0.782 75 L CB -0.297 41.769 42.059 0.010 0.000 0.914 75 L HN 0.371 nan 8.230 nan 0.000 0.441 76 Q N -0.959 118.852 119.800 0.018 0.000 2.424 76 Q HA 0.115 4.458 4.340 0.005 0.000 0.204 76 Q C 0.471 176.485 176.000 0.023 0.000 0.933 76 Q CA 0.072 55.891 55.803 0.026 0.000 0.929 76 Q CB 0.276 29.029 28.738 0.025 0.000 1.037 76 Q HN 0.464 nan 8.270 nan 0.000 0.511 77 M N 1.203 120.811 119.600 0.013 0.000 2.242 77 M HA 0.121 4.604 4.480 0.005 0.000 0.344 77 M C -0.090 176.216 176.300 0.010 0.000 1.140 77 M CA -0.325 54.982 55.300 0.010 0.000 1.160 77 M CB 0.733 33.336 32.600 0.005 0.000 1.491 77 M HN -0.025 nan 8.290 nan 0.000 0.459 78 I N 5.044 125.621 120.570 0.013 0.000 2.587 78 I HA 0.136 4.309 4.170 0.005 0.000 0.284 78 I C -1.825 174.292 176.117 0.001 0.000 1.134 78 I CA -2.293 59.014 61.300 0.012 0.000 1.410 78 I CB -0.583 37.426 38.000 0.016 0.000 1.392 78 I HN 0.333 nan 8.210 nan 0.000 0.545 79 P HA 0.113 nan 4.420 nan 0.000 0.276 79 P C -0.489 176.803 177.300 -0.013 0.000 1.244 79 P CA -0.752 62.339 63.100 -0.016 0.000 0.801 79 P CB 1.496 33.178 31.700 -0.031 0.000 1.006 80 L N 3.438 124.652 121.223 -0.014 0.000 2.363 80 L HA 0.202 4.544 4.340 0.005 0.000 0.286 80 L C 0.555 177.413 176.870 -0.019 0.000 1.106 80 L CA -0.037 54.795 54.840 -0.014 0.000 0.859 80 L CB -0.891 41.161 42.059 -0.011 0.000 1.223 80 L HN 0.411 nan 8.230 nan 0.000 0.446 81 R N 3.282 123.769 120.500 -0.022 0.000 2.560 81 R HA 0.633 4.976 4.340 0.005 0.000 0.270 81 R C 0.060 176.343 176.300 -0.028 0.000 1.074 81 R CA 0.019 56.101 56.100 -0.029 0.000 1.140 81 R CB 0.942 31.223 30.300 -0.031 0.000 1.073 81 R HN 0.861 nan 8.270 nan 0.000 0.527 82 G N 0.246 109.026 108.800 -0.032 0.000 2.308 82 G HA2 -0.089 3.874 3.960 0.005 0.000 0.182 82 G HA3 -0.089 3.874 3.960 0.005 0.000 0.182 82 G C 0.144 175.027 174.900 -0.028 0.000 1.488 82 G CA -0.464 44.618 45.100 -0.029 0.000 1.144 82 G HN 0.839 nan 8.290 nan 0.000 0.608 83 C N 1.141 120.421 119.300 -0.033 0.000 2.563 83 C HA 0.551 5.014 4.460 0.005 0.000 0.268 83 C C 1.273 176.251 174.990 -0.021 0.000 1.365 83 C CA -0.405 58.595 59.018 -0.031 0.000 1.754 83 C CB -1.219 26.495 27.740 -0.042 0.000 1.932 83 C HN 0.567 nan 8.230 nan 0.000 0.536 84 I N 2.762 123.320 120.570 -0.020 0.000 2.371 84 I HA 0.172 4.344 4.170 0.005 0.000 0.290 84 I C 1.316 177.423 176.117 -0.017 0.000 1.028 84 I CA 0.255 61.546 61.300 -0.016 0.000 1.345 84 I CB 0.842 38.828 38.000 -0.024 0.000 1.407 84 I HN 0.180 nan 8.210 nan 0.000 0.501 85 D N 3.974 124.367 120.400 -0.012 0.000 2.104 85 D HA -0.230 4.413 4.640 0.005 0.000 0.194 85 D C 0.597 176.888 176.300 -0.016 0.000 0.994 85 D CA 1.643 55.636 54.000 -0.011 0.000 0.830 85 D CB 0.266 41.062 40.800 -0.007 0.000 0.959 85 D HN 0.586 nan 8.370 nan 0.000 0.452 86 D N -1.510 118.877 120.400 -0.022 0.000 2.846 86 D HA 0.242 4.884 4.640 0.005 0.000 0.279 86 D C 0.010 176.285 176.300 -0.041 0.000 1.222 86 D CA -0.322 53.663 54.000 -0.025 0.000 0.769 86 D CB -0.117 40.671 40.800 -0.020 0.000 1.299 86 D HN 0.157 nan 8.370 nan 0.000 0.537 87 R N -0.220 120.252 120.500 -0.046 0.000 2.299 87 R HA -0.199 4.144 4.340 0.005 0.000 0.153 87 R C -0.034 176.177 176.300 -0.148 0.000 0.885 87 R CA 1.317 57.377 56.100 -0.065 0.000 1.883 87 R CB -1.297 28.977 30.300 -0.044 0.000 0.864 87 R HN 0.308 nan 8.270 nan 0.000 0.666 88 I N 2.560 123.026 120.570 -0.173 0.000 2.362 88 I HA 0.331 4.504 4.170 0.005 0.000 0.289 88 I C -2.143 173.898 176.117 -0.127 0.000 0.994 88 I CA -3.038 58.070 61.300 -0.320 0.000 1.158 88 I CB 0.959 38.813 38.000 -0.242 0.000 1.315 88 I HN -0.078 nan 8.210 nan 0.000 0.451 89 P HA 0.142 nan 4.420 nan 0.000 0.268 89 P C 0.993 178.370 177.300 0.128 0.000 1.205 89 P CA 0.011 63.151 63.100 0.068 0.000 0.771 89 P CB 0.557 32.338 31.700 0.136 0.000 0.858 90 T N -1.869 112.722 114.554 0.061 0.000 3.035 90 T HA -0.011 4.341 4.350 0.005 0.000 0.259 90 T C 0.523 175.248 174.700 0.041 0.000 1.078 90 T CA 0.243 62.356 62.100 0.022 0.000 1.132 90 T CB -0.541 68.325 68.868 -0.003 0.000 0.900 90 T HN 0.320 nan 8.240 nan 0.000 0.480 91 D N 2.726 123.177 120.400 0.086 0.000 2.348 91 D HA 0.246 4.888 4.640 0.005 0.000 0.253 91 D C -1.602 174.788 176.300 0.149 0.000 1.161 91 D CA -2.169 51.886 54.000 0.092 0.000 0.876 91 D CB 1.496 42.350 40.800 0.091 0.000 1.160 91 D HN -0.039 nan 8.370 nan 0.000 0.459 92 P HA -0.157 nan 4.420 nan 0.000 0.216 92 P C 1.101 178.514 177.300 0.188 0.000 1.153 92 P CA 1.355 64.541 63.100 0.143 0.000 0.858 92 P CB 0.135 31.877 31.700 0.070 0.000 0.789 93 T N -0.922 113.725 114.554 0.154 0.000 2.684 93 T HA -0.157 4.196 4.350 0.005 0.000 0.267 93 T C 1.799 176.669 174.700 0.283 0.000 1.036 93 T CA 1.551 63.758 62.100 0.178 0.000 1.148 93 T CB -0.774 68.190 68.868 0.160 0.000 0.863 93 T HN 0.115 nan 8.240 nan 0.000 0.436 94 M N -0.084 119.679 119.600 0.270 0.000 2.156 94 M HA 0.081 4.564 4.480 0.005 0.000 0.264 94 M C 2.098 178.588 176.300 0.316 0.000 1.067 94 M CA 1.336 56.824 55.300 0.314 0.000 1.131 94 M CB -0.501 32.208 32.600 0.182 0.000 1.368 94 M HN 0.164 nan 8.290 nan 0.000 0.416 95 F N 1.602 121.643 119.950 0.152 0.000 2.126 95 F HA -0.234 4.291 4.527 -0.003 0.000 0.299 95 F C 2.408 178.298 175.800 0.150 0.000 1.096 95 F CA 1.625 59.712 58.000 0.144 0.000 1.255 95 F CB -0.165 38.884 39.000 0.082 0.000 0.997 95 F HN -0.023 nan 8.300 nan 0.000 0.479 96 R N 0.033 120.576 120.500 0.071 0.000 2.117 96 R HA -0.202 4.141 4.340 0.005 0.000 0.243 96 R C 2.172 178.279 176.300 -0.321 0.000 1.143 96 R CA 1.682 57.688 56.100 -0.157 0.000 0.968 96 R CB -1.665 28.472 30.300 -0.272 0.000 0.863 96 R HN 0.380 nan 8.270 nan 0.000 0.444 97 F N -0.775 119.150 119.950 -0.041 0.000 2.186 97 F HA -0.182 4.346 4.527 0.002 0.000 0.299 97 F C 2.383 178.124 175.800 -0.097 0.000 1.090 97 F CA 1.045 59.018 58.000 -0.044 0.000 1.307 97 F CB -0.773 38.224 39.000 -0.005 0.000 1.019 97 F HN 0.009 nan 8.300 nan 0.000 0.489 98 Y N 1.163 121.377 120.300 -0.144 0.000 2.181 98 Y HA -0.262 4.293 4.550 0.008 0.000 0.288 98 Y C 2.474 178.151 175.900 -0.372 0.000 1.146 98 Y CA 2.026 59.952 58.100 -0.290 0.000 1.164 98 Y CB -0.559 37.636 38.460 -0.440 0.000 0.982 98 Y HN 0.174 nan 8.280 nan 0.000 0.515 99 E N -0.190 119.680 120.200 -0.550 0.000 2.110 99 E HA -0.250 4.102 4.350 0.005 0.000 0.193 99 E C 2.082 178.544 176.600 -0.231 0.000 0.988 99 E CA 1.564 57.725 56.400 -0.398 0.000 0.804 99 E CB -0.223 29.360 29.700 -0.195 0.000 0.745 99 E HN 0.581 nan 8.360 nan 0.000 0.458 100 M N 0.242 119.751 119.600 -0.151 0.000 2.149 100 M HA -0.205 4.277 4.480 0.005 0.000 0.261 100 M C 2.151 178.447 176.300 -0.007 0.000 1.064 100 M CA 1.316 56.614 55.300 -0.003 0.000 1.102 100 M CB -0.141 32.471 32.600 0.020 0.000 1.369 100 M HN 0.213 nan 8.290 nan 0.000 0.408 101 L N -0.884 120.247 121.223 -0.153 0.000 2.109 101 L HA -0.154 4.188 4.340 0.005 0.000 0.207 101 L C 2.659 179.378 176.870 -0.251 0.000 1.086 101 L CA 0.788 55.517 54.840 -0.185 0.000 0.760 101 L CB -0.792 41.115 42.059 -0.254 0.000 0.910 101 L HN 0.333 nan 8.230 nan 0.000 0.437 102 Q N -0.160 119.402 119.800 -0.397 0.000 2.170 102 Q HA -0.137 4.206 4.340 0.005 0.000 0.203 102 Q C 2.299 178.183 176.000 -0.194 0.000 0.976 102 Q CA 1.325 56.948 55.803 -0.300 0.000 0.858 102 Q CB -0.059 28.508 28.738 -0.284 0.000 0.907 102 Q HN 0.411 nan 8.270 nan 0.000 0.433 103 V N -1.242 118.555 119.914 -0.194 0.000 2.426 103 V HA -0.147 3.976 4.120 0.005 0.000 0.242 103 V C 1.208 177.055 176.094 -0.413 0.000 1.036 103 V CA 1.298 63.415 62.300 -0.304 0.000 1.044 103 V CB -0.347 31.269 31.823 -0.345 0.000 0.688 103 V HN 0.254 nan 8.190 nan 0.000 0.462 104 Y N 0.513 120.766 120.300 -0.079 0.000 2.467 104 Y HA 0.359 4.912 4.550 0.004 0.000 0.250 104 Y C 2.201 178.065 175.900 -0.061 0.000 1.155 104 Y CA 0.322 58.388 58.100 -0.057 0.000 1.249 104 Y CB -0.007 38.426 38.460 -0.045 0.000 1.146 104 Y HN 0.219 nan 8.280 nan 0.000 0.524 105 G N 0.403 109.214 108.800 0.017 0.000 2.446 105 G HA2 -0.327 3.635 3.960 0.005 0.000 0.217 105 G HA3 -0.327 3.635 3.960 0.005 0.000 0.217 105 G C 1.789 176.690 174.900 0.001 0.000 1.168 105 G CA 1.892 46.986 45.100 -0.009 0.000 0.771 105 G HN 0.423 nan 8.290 nan 0.000 0.551 106 T N -1.695 112.855 114.554 -0.007 0.000 2.904 106 T HA -0.065 4.288 4.350 0.005 0.000 0.267 106 T C 2.307 177.020 174.700 0.022 0.000 1.059 106 T CA 1.892 63.995 62.100 0.003 0.000 1.137 106 T CB -0.601 68.264 68.868 -0.004 0.000 0.879 106 T HN 0.169 nan 8.240 nan 0.000 0.467 107 T N 2.406 116.989 114.554 0.049 0.000 2.777 107 T HA 0.127 4.480 4.350 0.005 0.000 0.266 107 T C 1.886 176.622 174.700 0.060 0.000 1.040 107 T CA 1.009 63.159 62.100 0.084 0.000 1.141 107 T CB -0.490 68.492 68.868 0.190 0.000 0.868 107 T HN 0.285 nan 8.240 nan 0.000 0.444 108 L N 0.748 122.004 121.223 0.055 0.000 2.046 108 L HA -0.114 4.228 4.340 0.005 0.000 0.208 108 L C 2.702 179.540 176.870 -0.053 0.000 1.077 108 L CA 1.429 56.275 54.840 0.010 0.000 0.747 108 L CB -0.480 41.583 42.059 0.007 0.000 0.896 108 L HN 0.219 nan 8.230 nan 0.000 0.432 109 K N 0.393 120.750 120.400 -0.071 0.000 2.009 109 K HA -0.243 4.079 4.320 0.005 0.000 0.210 109 K C 2.135 178.613 176.600 -0.204 0.000 1.049 109 K CA 1.682 57.862 56.287 -0.178 0.000 0.929 109 K CB -0.175 32.286 32.500 -0.064 0.000 0.714 109 K HN 0.268 nan 8.250 nan 0.000 0.440 110 A N 1.215 124.018 122.820 -0.028 0.000 1.902 110 A HA -0.125 4.198 4.320 0.005 0.000 0.217 110 A C 2.157 179.762 177.584 0.035 0.000 1.181 110 A CA 1.434 53.498 52.037 0.045 0.000 0.623 110 A CB -0.558 18.474 19.000 0.053 0.000 0.818 110 A HN 0.356 nan 8.150 nan 0.000 0.443 111 L N -0.789 120.443 121.223 0.015 0.000 2.131 111 L HA -0.090 4.253 4.340 0.005 0.000 0.206 111 L C 2.497 179.403 176.870 0.060 0.000 1.087 111 L CA 0.623 55.483 54.840 0.032 0.000 0.767 111 L CB -0.528 41.551 42.059 0.034 0.000 0.917 111 L HN 0.228 nan 8.230 nan 0.000 0.441 112 V N -0.387 119.546 119.914 0.032 0.000 2.287 112 V HA -0.322 3.801 4.120 0.005 0.000 0.248 112 V C 2.574 178.739 176.094 0.119 0.000 1.053 112 V CA 1.771 64.130 62.300 0.098 0.000 1.027 112 V CB -0.763 30.997 31.823 -0.106 0.000 0.646 112 V HN 0.453 nan 8.190 nan 0.000 0.447 113 H N -0.264 118.869 119.070 0.105 0.000 2.387 113 H HA -0.141 4.417 4.556 0.004 0.000 0.299 113 H C 2.332 177.683 175.328 0.037 0.000 1.090 113 H CA 1.861 57.957 56.048 0.080 0.000 1.332 113 H CB -0.169 29.634 29.762 0.068 0.000 1.386 113 H HN 0.600 nan 8.280 nan 0.000 0.516 114 E N 1.160 121.438 120.200 0.130 0.000 2.072 114 E HA -0.126 4.226 4.350 0.005 0.000 0.191 114 E C 1.842 178.412 176.600 -0.051 0.000 0.985 114 E CA 0.939 57.362 56.400 0.039 0.000 0.801 114 E CB 0.210 29.923 29.700 0.021 0.000 0.750 114 E HN 0.328 nan 8.360 nan 0.000 0.452 115 K N -1.077 119.259 120.400 -0.107 0.000 2.167 115 K HA -0.038 4.285 4.320 0.005 0.000 0.203 115 K C 1.488 177.708 176.600 -0.633 0.000 1.052 115 K CA 1.147 57.205 56.287 -0.381 0.000 0.956 115 K CB 0.118 32.319 32.500 -0.498 0.000 0.735 115 K HN 0.156 nan 8.250 nan 0.000 0.451 116 F N -0.971 118.801 119.950 -0.295 0.000 2.537 116 F HA 0.288 4.818 4.527 0.005 0.000 0.275 116 F C 1.137 176.650 175.800 -0.479 0.000 0.947 116 F CA 0.306 57.915 58.000 -0.652 0.000 1.238 116 F CB 0.803 38.987 39.000 -1.361 0.000 1.071 116 F HN 0.094 nan 8.300 nan 0.000 0.749 117 G N -0.200 108.606 108.800 0.009 0.000 2.325 117 G HA2 0.015 3.977 3.960 0.005 0.000 0.285 117 G HA3 0.015 3.977 3.960 0.005 0.000 0.285 117 G C -1.898 173.232 174.900 0.383 0.000 1.303 117 G CA -0.954 44.266 45.100 0.199 0.000 0.970 117 G HN -0.035 nan 8.290 nan 0.000 0.490 118 D N 0.450 121.004 120.400 0.256 0.000 2.423 118 D HA 0.566 5.209 4.640 0.005 0.000 0.238 118 D C 1.012 177.526 176.300 0.357 0.000 1.142 118 D CA 2.396 56.494 54.000 0.164 0.000 0.884 118 D CB 0.868 41.672 40.800 0.007 0.000 1.199 118 D HN 1.887 nan 8.370 nan 0.000 0.438 119 G N 1.167 110.171 108.800 0.339 0.000 2.255 119 G HA2 0.095 4.057 3.960 0.005 0.000 0.216 119 G HA3 0.095 4.057 3.960 0.005 0.000 0.216 119 G C -0.819 174.241 174.900 0.266 0.000 1.307 119 G CA -0.185 45.058 45.100 0.238 0.000 1.162 119 G HN 0.924 nan 8.290 nan 0.000 0.494 120 I N -2.548 118.110 120.570 0.147 0.000 3.095 120 I HA 0.798 4.971 4.170 0.005 0.000 0.310 120 I C -0.759 175.385 176.117 0.045 0.000 1.196 120 I CA -1.609 59.736 61.300 0.075 0.000 0.985 120 I CB 2.086 40.090 38.000 0.007 0.000 1.250 120 I HN 0.459 nan 8.210 nan 0.000 0.446 121 I N 2.484 123.034 120.570 -0.034 0.000 2.325 121 I HA 0.249 4.422 4.170 0.005 0.000 0.291 121 I C 0.757 176.840 176.117 -0.056 0.000 1.019 121 I CA 0.043 61.298 61.300 -0.074 0.000 1.302 121 I CB 0.995 38.926 38.000 -0.115 0.000 1.401 121 I HN 0.725 nan 8.210 nan 0.000 0.485 122 S N 4.492 120.174 115.700 -0.031 0.000 2.560 122 S HA 0.284 4.757 4.470 0.005 0.000 0.284 122 S C 1.029 175.578 174.600 -0.085 0.000 1.327 122 S CA -0.052 58.127 58.200 -0.034 0.000 1.055 122 S CB 0.666 63.872 63.200 0.010 0.000 0.868 122 S HN 0.737 nan 8.310 nan 0.000 0.506 123 A N 5.139 127.838 122.820 -0.201 0.000 2.345 123 A HA 0.282 4.605 4.320 0.005 0.000 0.225 123 A C 1.216 178.699 177.584 -0.168 0.000 1.243 123 A CA -0.099 51.665 52.037 -0.454 0.000 0.875 123 A CB -0.179 18.548 19.000 -0.455 0.000 0.929 123 A HN 0.753 nan 8.150 nan 0.000 0.502 124 I N -0.939 119.631 120.570 -0.001 0.000 3.345 124 I HA 0.077 4.250 4.170 0.005 0.000 0.258 124 I C 0.485 176.680 176.117 0.130 0.000 1.134 124 I CA 0.496 61.834 61.300 0.063 0.000 1.457 124 I CB -0.998 37.013 38.000 0.018 0.000 1.425 124 I HN 0.268 nan 8.210 nan 0.000 0.461 125 N N 2.184 120.946 118.700 0.104 0.000 2.739 125 N HA 0.073 4.816 4.740 0.005 0.000 0.266 125 N C -1.471 174.148 175.510 0.181 0.000 1.168 125 N CA 0.168 53.278 53.050 0.100 0.000 1.055 125 N CB -0.487 38.028 38.487 0.046 0.000 1.393 125 N HN 0.053 nan 8.380 nan 0.000 0.514 126 F N 2.273 122.217 119.950 -0.011 0.000 2.672 126 F HA 0.378 4.909 4.527 0.007 0.000 0.311 126 F C -1.634 174.166 175.800 0.001 0.000 1.113 126 F CA -0.848 57.146 58.000 -0.010 0.000 0.996 126 F CB 0.981 39.974 39.000 -0.011 0.000 1.286 126 F HN 0.260 nan 8.300 nan 0.000 0.441 127 K N 5.537 125.373 120.400 -0.940 0.000 2.480 127 K HA 0.847 5.170 4.320 0.005 0.000 0.258 127 K C -2.307 173.638 176.600 -1.092 0.000 0.990 127 K CA -1.126 54.690 56.287 -0.784 0.000 0.857 127 K CB 3.135 35.436 32.500 -0.331 0.000 1.384 127 K HN 0.823 nan 8.250 nan 0.000 0.446 128 L N 0.925 121.831 121.223 -0.527 0.000 2.388 128 L HA 0.589 4.932 4.340 0.005 0.000 0.264 128 L C -1.977 174.803 176.870 -0.150 0.000 0.998 128 L CA -0.231 54.423 54.840 -0.310 0.000 0.817 128 L CB 2.091 44.104 42.059 -0.077 0.000 1.338 128 L HN 1.019 nan 8.230 nan 0.000 0.414 129 D N 2.767 123.105 120.400 -0.104 0.000 2.602 129 D HA 0.433 5.075 4.640 0.005 0.000 0.236 129 D C -1.697 174.582 176.300 -0.035 0.000 1.209 129 D CA -0.437 53.527 54.000 -0.060 0.000 0.831 129 D CB 2.530 43.298 40.800 -0.053 0.000 1.478 129 D HN 0.368 nan 8.370 nan 0.000 0.438 130 V N 0.769 120.670 119.914 -0.021 0.000 2.444 130 V HA 0.447 4.570 4.120 0.005 0.000 0.294 130 V C -0.236 175.864 176.094 0.011 0.000 1.022 130 V CA -0.677 61.624 62.300 0.001 0.000 0.850 130 V CB 1.538 33.359 31.823 -0.003 0.000 0.992 130 V HN 0.540 nan 8.190 nan 0.000 0.426 131 K N 3.529 123.941 120.400 0.020 0.000 2.345 131 K HA 0.557 4.880 4.320 0.005 0.000 0.255 131 K C -0.653 175.964 176.600 0.028 0.000 0.934 131 K CA -0.779 55.520 56.287 0.019 0.000 0.801 131 K CB 1.837 34.344 32.500 0.012 0.000 1.137 131 K HN 0.659 nan 8.250 nan 0.000 0.424 132 K N 3.011 123.428 120.400 0.028 0.000 2.183 132 K HA 0.437 4.760 4.320 0.005 0.000 0.274 132 K C -1.394 175.219 176.600 0.023 0.000 1.009 132 K CA -0.594 55.711 56.287 0.030 0.000 0.888 132 K CB 1.188 33.707 32.500 0.032 0.000 1.078 132 K HN 0.295 nan 8.250 nan 0.000 0.459 133 V N 2.695 122.621 119.914 0.021 0.000 2.888 133 V HA 0.455 4.578 4.120 0.005 0.000 0.309 133 V C -0.500 175.603 176.094 0.015 0.000 1.114 133 V CA -1.222 61.088 62.300 0.016 0.000 0.940 133 V CB 1.668 33.500 31.823 0.014 0.000 1.021 133 V HN 1.030 nan 8.190 nan 0.000 0.426 134 A N 2.143 124.971 122.820 0.013 0.000 2.498 134 A HA 0.343 4.666 4.320 0.005 0.000 0.239 134 A C 0.061 177.651 177.584 0.010 0.000 1.068 134 A CA 0.203 52.247 52.037 0.012 0.000 0.766 134 A CB 0.073 19.079 19.000 0.010 0.000 1.003 134 A HN 0.860 nan 8.150 nan 0.000 0.497 135 D N 2.282 122.688 120.400 0.010 0.000 2.277 135 D HA 0.304 4.947 4.640 0.005 0.000 0.249 135 D C -1.633 174.671 176.300 0.007 0.000 1.134 135 D CA -1.809 52.196 54.000 0.008 0.000 0.863 135 D CB 1.315 42.120 40.800 0.009 0.000 1.143 135 D HN 0.136 nan 8.370 nan 0.000 0.458 136 P HA -0.133 nan 4.420 nan 0.000 0.218 136 P C 0.308 177.611 177.300 0.005 0.000 1.146 136 P CA 1.179 64.282 63.100 0.005 0.000 0.813 136 P CB 0.229 31.931 31.700 0.004 0.000 0.778 137 E N -1.052 119.152 120.200 0.005 0.000 2.502 137 E HA 0.313 4.666 4.350 0.005 0.000 0.194 137 E C 0.766 177.370 176.600 0.006 0.000 1.062 137 E CA 0.182 56.585 56.400 0.005 0.000 0.867 137 E CB -0.152 29.552 29.700 0.006 0.000 0.888 137 E HN 0.140 nan 8.360 nan 0.000 0.510 138 G N 0.043 108.847 108.800 0.007 0.000 2.674 138 G HA2 0.262 4.224 3.960 0.005 0.000 0.686 138 G HA3 0.262 4.224 3.960 0.005 0.000 0.686 138 G C 0.165 175.070 174.900 0.009 0.000 1.195 138 G CA -0.594 44.511 45.100 0.008 0.000 0.776 138 G HN 0.638 nan 8.290 nan 0.000 0.654 139 G N 0.550 109.356 108.800 0.010 0.000 2.615 139 G HA2 0.372 4.334 3.960 0.005 0.000 0.218 139 G HA3 0.372 4.334 3.960 0.005 0.000 0.218 139 G C -0.473 174.435 174.900 0.013 0.000 1.339 139 G CA 0.483 45.590 45.100 0.012 0.000 0.884 139 G HN 1.537 nan 8.290 nan 0.000 0.559 140 E N 0.280 120.490 120.200 0.016 0.000 2.343 140 E HA 0.684 5.036 4.350 0.005 0.000 0.270 140 E C 0.114 176.726 176.600 0.019 0.000 0.895 140 E CA -0.698 55.713 56.400 0.018 0.000 0.767 140 E CB 2.070 31.783 29.700 0.022 0.000 1.248 140 E HN 0.665 nan 8.360 nan 0.000 0.440 141 R N 0.135 120.647 120.500 0.021 0.000 2.854 141 R HA 0.788 5.130 4.340 0.005 0.000 0.271 141 R C -0.774 175.546 176.300 0.032 0.000 0.994 141 R CA -1.061 55.053 56.100 0.023 0.000 0.945 141 R CB 2.022 32.332 30.300 0.016 0.000 1.194 141 R HN 0.492 nan 8.270 nan 0.000 0.476 142 A N 1.443 124.289 122.820 0.043 0.000 2.305 142 A HA 0.539 4.862 4.320 0.005 0.000 0.322 142 A C -0.499 177.119 177.584 0.056 0.000 1.187 142 A CA -0.612 51.462 52.037 0.062 0.000 0.825 142 A CB 1.108 20.170 19.000 0.103 0.000 1.164 142 A HN 0.374 nan 8.150 nan 0.000 0.498 143 V N 4.075 124.017 119.914 0.047 0.000 2.313 143 V HA 0.288 4.410 4.120 0.005 0.000 0.278 143 V C -0.676 175.446 176.094 0.046 0.000 1.017 143 V CA -0.056 62.268 62.300 0.039 0.000 0.823 143 V CB 0.628 32.463 31.823 0.020 0.000 1.010 143 V HN 0.689 nan 8.190 nan 0.000 0.443 144 I N 4.127 124.738 120.570 0.069 0.000 2.312 144 I HA 0.341 4.514 4.170 0.005 0.000 0.290 144 I C 0.603 176.743 176.117 0.038 0.000 1.008 144 I CA 0.390 61.728 61.300 0.063 0.000 1.226 144 I CB 1.704 39.778 38.000 0.123 0.000 1.371 144 I HN 0.486 nan 8.210 nan 0.000 0.468 145 T N 7.587 122.142 114.554 0.002 0.000 2.733 145 T HA 0.528 4.881 4.350 0.005 0.000 0.294 145 T C -0.019 174.654 174.700 -0.044 0.000 0.956 145 T CA -0.448 61.642 62.100 -0.018 0.000 0.987 145 T CB 0.227 69.073 68.868 -0.037 0.000 0.920 145 T HN 0.245 nan 8.240 nan 0.000 0.470 146 L N 3.804 125.034 121.223 0.012 0.000 2.264 146 L HA 0.529 4.872 4.340 0.005 0.000 0.289 146 L C 0.020 176.894 176.870 0.006 0.000 1.044 146 L CA -0.727 54.157 54.840 0.073 0.000 0.807 146 L CB 0.826 43.048 42.059 0.273 0.000 1.192 146 L HN 0.524 nan 8.230 nan 0.000 0.425 147 D N 3.101 123.373 120.400 -0.214 0.000 2.389 147 D HA 0.514 5.157 4.640 0.005 0.000 0.256 147 D C -0.420 175.834 176.300 -0.077 0.000 1.239 147 D CA -0.144 53.775 54.000 -0.135 0.000 0.925 147 D CB 1.682 42.370 40.800 -0.187 0.000 1.145 147 D HN 0.598 nan 8.370 nan 0.000 0.542 148 G N 1.955 110.830 108.800 0.126 0.000 2.524 148 G HA2 0.456 4.419 3.960 0.005 0.000 0.310 148 G HA3 0.456 4.419 3.960 0.005 0.000 0.310 148 G C -0.676 174.264 174.900 0.067 0.000 1.279 148 G CA -0.865 44.362 45.100 0.213 0.000 0.974 148 G HN 0.296 nan 8.290 nan 0.000 0.484 149 K N 0.344 120.782 120.400 0.062 0.000 2.350 149 K HA 0.235 4.558 4.320 0.005 0.000 0.279 149 K C -0.656 175.944 176.600 -0.000 0.000 1.027 149 K CA -0.481 55.825 56.287 0.031 0.000 0.969 149 K CB 0.297 32.810 32.500 0.022 0.000 0.954 149 K HN 0.445 nan 8.250 nan 0.000 0.474 150 Y N 5.661 125.870 120.300 -0.152 0.000 2.393 150 Y HA 0.287 4.839 4.550 0.004 0.000 0.338 150 Y C -1.050 174.814 175.900 -0.060 0.000 1.029 150 Y CA -0.548 57.430 58.100 -0.204 0.000 1.239 150 Y CB 0.369 38.657 38.460 -0.287 0.000 1.170 150 Y HN 0.379 nan 8.280 nan 0.000 0.515 151 L N 10.041 130.927 121.223 -0.563 0.000 2.298 151 L HA 0.423 4.765 4.340 0.005 0.000 0.284 151 L C -2.368 174.029 176.870 -0.789 0.000 1.013 151 L CA -2.125 52.376 54.840 -0.566 0.000 0.824 151 L CB 1.682 43.595 42.059 -0.243 0.000 1.221 151 L HN 0.537 nan 8.230 nan 0.000 0.418 152 P HA 0.109 nan 4.420 nan 0.000 0.275 152 P C -0.446 176.783 177.300 -0.118 0.000 1.228 152 P CA -0.191 62.662 63.100 -0.412 0.000 0.786 152 P CB 1.176 32.773 31.700 -0.172 0.000 0.927 153 T N 3.316 117.879 114.554 0.014 0.000 2.743 153 T HA 0.302 4.655 4.350 0.005 0.000 0.292 153 T C 0.035 174.779 174.700 0.073 0.000 0.972 153 T CA -0.275 61.854 62.100 0.049 0.000 0.967 153 T CB 0.262 69.171 68.868 0.069 0.000 0.926 153 T HN 0.272 nan 8.240 nan 0.000 0.459 154 K N 3.508 123.961 120.400 0.089 0.000 2.259 154 K HA 0.590 4.912 4.320 0.005 0.000 0.249 154 K C -2.241 174.453 176.600 0.157 0.000 0.942 154 K CA -1.915 54.434 56.287 0.103 0.000 0.816 154 K CB 1.109 33.663 32.500 0.091 0.000 1.155 154 K HN 0.336 nan 8.250 nan 0.000 0.428 155 P HA 0.185 nan 4.420 nan 0.000 0.272 155 P C -1.019 176.367 177.300 0.143 0.000 1.230 155 P CA -0.221 62.899 63.100 0.034 0.000 0.788 155 P CB 0.285 31.963 31.700 -0.037 0.000 0.949 156 F N 0.000 119.950 119.950 -0.001 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 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574