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 2iuo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV 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 0.007 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 4.575 125.150 120.570 0.008 0.000 2.815 2 I HA 0.145 4.317 4.170 0.005 0.000 0.291 2 I C -0.628 175.493 176.117 0.008 0.000 1.209 2 I CA 0.757 62.063 61.300 0.010 0.000 1.431 2 I CB 0.279 38.285 38.000 0.010 0.000 1.351 2 I HN 0.615 nan 8.210 nan 0.000 0.585 3 Q N 5.984 125.790 119.800 0.009 0.000 2.331 3 Q HA 0.459 4.802 4.340 0.005 0.000 0.272 3 Q C -1.122 174.882 176.000 0.007 0.000 1.062 3 Q CA -0.726 55.081 55.803 0.007 0.000 0.806 3 Q CB 2.164 30.907 28.738 0.007 0.000 1.312 3 Q HN 0.752 nan 8.270 nan 0.000 0.431 4 S N 0.980 116.683 115.700 0.004 0.000 2.599 4 S HA 0.672 5.145 4.470 0.005 0.000 0.287 4 S C -0.460 174.139 174.600 -0.000 0.000 1.105 4 S CA -0.853 57.349 58.200 0.002 0.000 0.899 4 S CB 2.423 65.624 63.200 0.002 0.000 1.100 4 S HN 0.367 nan 8.310 nan 0.000 0.482 5 Q N 0.700 120.498 119.800 -0.003 0.000 2.215 5 Q HA 0.518 4.860 4.340 0.005 0.000 0.256 5 Q C 0.561 176.558 176.000 -0.005 0.000 0.972 5 Q CA -0.555 55.246 55.803 -0.004 0.000 0.889 5 Q CB 1.802 30.536 28.738 -0.007 0.000 1.281 5 Q HN 0.931 nan 8.270 nan 0.000 0.456 6 I N -2.443 118.124 120.570 -0.006 0.000 4.439 6 I HA 0.350 4.523 4.170 0.005 0.000 0.331 6 I C 0.045 176.158 176.117 -0.007 0.000 1.345 6 I CA -0.199 61.097 61.300 -0.006 0.000 1.193 6 I CB 0.748 38.745 38.000 -0.005 0.000 1.221 6 I HN 0.254 nan 8.210 nan 0.000 0.429 7 N N 2.415 121.111 118.700 -0.007 0.000 2.531 7 N HA 0.269 5.012 4.740 0.005 0.000 0.268 7 N C 0.963 176.468 175.510 -0.009 0.000 1.023 7 N CA -0.781 52.265 53.050 -0.007 0.000 0.896 7 N CB 1.322 39.805 38.487 -0.006 0.000 1.233 7 N HN 0.300 nan 8.380 nan 0.000 0.512 8 R N 2.749 123.243 120.500 -0.011 0.000 2.200 8 R HA -0.095 4.247 4.340 0.005 0.000 0.234 8 R C 0.260 176.553 176.300 -0.011 0.000 1.127 8 R CA 1.043 57.136 56.100 -0.013 0.000 0.989 8 R CB -0.332 29.959 30.300 -0.016 0.000 0.869 8 R HN 0.376 nan 8.270 nan 0.000 0.459 9 N N 1.191 119.886 118.700 -0.009 0.000 2.309 9 N HA -0.080 4.663 4.740 0.005 0.000 0.182 9 N C 1.808 177.315 175.510 -0.006 0.000 1.018 9 N CA 1.171 54.217 53.050 -0.007 0.000 0.876 9 N CB -0.138 38.346 38.487 -0.005 0.000 0.972 9 N HN 0.339 nan 8.380 nan 0.000 0.434 10 I N 0.909 121.476 120.570 -0.006 0.000 2.179 10 I HA -0.211 3.962 4.170 0.005 0.000 0.242 10 I C 2.306 178.420 176.117 -0.005 0.000 1.088 10 I CA 1.013 62.310 61.300 -0.004 0.000 1.357 10 I CB -0.026 37.972 38.000 -0.004 0.000 1.051 10 I HN 0.015 nan 8.210 nan 0.000 0.409 11 R N 0.482 120.977 120.500 -0.008 0.000 2.115 11 R HA 0.019 4.362 4.340 0.005 0.000 0.226 11 R C 2.217 178.511 176.300 -0.009 0.000 1.100 11 R CA 0.971 57.065 56.100 -0.010 0.000 0.980 11 R CB -0.522 29.768 30.300 -0.017 0.000 0.875 11 R HN 0.405 nan 8.270 nan 0.000 0.445 12 L N 0.578 121.795 121.223 -0.009 0.000 2.093 12 L HA -0.166 4.177 4.340 0.005 0.000 0.208 12 L C 1.767 178.637 176.870 -0.000 0.000 1.085 12 L CA 1.139 55.975 54.840 -0.006 0.000 0.755 12 L CB -0.456 41.599 42.059 -0.008 0.000 0.904 12 L HN 0.032 nan 8.230 nan 0.000 0.435 13 D N 0.221 120.620 120.400 -0.000 0.000 2.117 13 D HA -0.179 4.464 4.640 0.005 0.000 0.197 13 D C 2.065 178.367 176.300 0.005 0.000 0.987 13 D CA 1.043 55.045 54.000 0.002 0.000 0.829 13 D CB -0.166 40.635 40.800 0.001 0.000 0.961 13 D HN 0.117 nan 8.370 nan 0.000 0.460 14 L N 1.033 122.258 121.223 0.003 0.000 2.042 14 L HA -0.099 4.244 4.340 0.005 0.000 0.210 14 L C 2.081 178.958 176.870 0.012 0.000 1.076 14 L CA 1.853 56.696 54.840 0.006 0.000 0.749 14 L CB -0.915 41.146 42.059 0.003 0.000 0.893 14 L HN -0.021 nan 8.230 nan 0.000 0.432 15 A N -0.583 122.244 122.820 0.012 0.000 1.908 15 A HA -0.248 4.075 4.320 0.005 0.000 0.218 15 A C 1.993 179.596 177.584 0.031 0.000 1.181 15 A CA 1.988 54.039 52.037 0.023 0.000 0.627 15 A CB -0.922 18.087 19.000 0.014 0.000 0.818 15 A HN 0.578 nan 8.150 nan 0.000 0.445 16 D N 0.172 120.585 120.400 0.021 0.000 2.123 16 D HA -0.101 4.542 4.640 0.005 0.000 0.196 16 D C 2.249 178.560 176.300 0.018 0.000 0.992 16 D CA 1.601 55.613 54.000 0.021 0.000 0.833 16 D CB -0.572 40.236 40.800 0.014 0.000 0.954 16 D HN 0.448 nan 8.370 nan 0.000 0.455 17 A N 0.920 123.748 122.820 0.013 0.000 1.883 17 A HA -0.163 4.160 4.320 0.005 0.000 0.217 17 A C 2.419 180.008 177.584 0.009 0.000 1.186 17 A CA 1.027 53.069 52.037 0.009 0.000 0.624 17 A CB -0.796 18.208 19.000 0.007 0.000 0.822 17 A HN 0.192 nan 8.150 nan 0.000 0.444 18 I N -0.400 120.180 120.570 0.016 0.000 2.226 18 I HA -0.257 3.916 4.170 0.005 0.000 0.245 18 I C 2.301 178.426 176.117 0.013 0.000 1.100 18 I CA 1.146 62.457 61.300 0.018 0.000 1.374 18 I CB -0.252 37.771 38.000 0.038 0.000 1.057 18 I HN 0.298 nan 8.210 nan 0.000 0.413 19 L N -0.393 120.848 121.223 0.029 0.000 2.141 19 L HA -0.193 4.150 4.340 0.005 0.000 0.209 19 L C 2.472 179.338 176.870 -0.006 0.000 1.094 19 L CA 0.601 55.454 54.840 0.023 0.000 0.763 19 L CB -0.458 41.637 42.059 0.061 0.000 0.908 19 L HN 0.280 nan 8.230 nan 0.000 0.437 20 L N -0.597 120.626 121.223 -0.000 0.000 2.005 20 L HA -0.197 4.145 4.340 0.005 0.000 0.207 20 L C 2.758 179.617 176.870 -0.018 0.000 1.072 20 L CA 2.041 56.877 54.840 -0.007 0.000 0.744 20 L CB -0.714 41.344 42.059 -0.002 0.000 0.895 20 L HN 0.164 nan 8.230 nan 0.000 0.433 21 S N -0.687 115.002 115.700 -0.018 0.000 2.359 21 S HA -0.314 4.158 4.470 0.005 0.000 0.224 21 S C 2.238 176.812 174.600 -0.042 0.000 1.035 21 S CA 1.907 60.092 58.200 -0.024 0.000 1.018 21 S CB -0.448 62.742 63.200 -0.018 0.000 0.876 21 S HN 0.522 nan 8.310 nan 0.000 0.448 22 K N 0.449 120.812 120.400 -0.061 0.000 2.074 22 K HA -0.147 4.176 4.320 0.005 0.000 0.209 22 K C 2.138 178.677 176.600 -0.102 0.000 1.048 22 K CA 1.476 57.697 56.287 -0.109 0.000 0.926 22 K CB -0.552 31.839 32.500 -0.182 0.000 0.713 22 K HN 0.437 nan 8.250 nan 0.000 0.444 23 A N 1.182 123.957 122.820 -0.075 0.000 1.872 23 A HA -0.135 4.188 4.320 0.005 0.000 0.214 23 A C 1.904 179.462 177.584 -0.042 0.000 1.187 23 A CA 1.566 53.569 52.037 -0.057 0.000 0.614 23 A CB -0.355 18.624 19.000 -0.035 0.000 0.826 23 A HN 0.308 nan 8.150 nan 0.000 0.442 24 K N -0.061 120.319 120.400 -0.034 0.000 2.113 24 K HA -0.157 4.166 4.320 0.005 0.000 0.208 24 K C 1.607 178.189 176.600 -0.029 0.000 1.047 24 K CA 1.770 58.042 56.287 -0.026 0.000 0.928 24 K CB -0.151 32.337 32.500 -0.020 0.000 0.716 24 K HN 0.429 nan 8.250 nan 0.000 0.446 25 K N 0.386 120.763 120.400 -0.039 0.000 2.444 25 K HA -0.039 4.284 4.320 0.005 0.000 0.193 25 K C -0.154 176.418 176.600 -0.046 0.000 1.024 25 K CA 0.264 56.528 56.287 -0.039 0.000 1.077 25 K CB 0.262 32.738 32.500 -0.040 0.000 0.833 25 K HN 0.029 nan 8.250 nan 0.000 0.517 26 D N 1.253 121.621 120.400 -0.054 0.000 2.723 26 D HA -0.168 4.475 4.640 0.005 0.000 0.236 26 D C -1.040 175.218 176.300 -0.071 0.000 1.138 26 D CA 0.570 54.536 54.000 -0.056 0.000 0.676 26 D CB -1.100 39.678 40.800 -0.037 0.000 1.069 26 D HN 0.157 nan 8.370 nan 0.000 0.430 27 L N 0.097 121.258 121.223 -0.104 0.000 2.360 27 L HA 0.497 4.840 4.340 0.005 0.000 0.271 27 L C 1.179 177.936 176.870 -0.189 0.000 1.057 27 L CA -0.664 54.103 54.840 -0.122 0.000 0.803 27 L CB 1.592 43.578 42.059 -0.123 0.000 1.207 27 L HN 0.189 nan 8.230 nan 0.000 0.445 28 S N 0.007 115.615 115.700 -0.153 0.000 2.654 28 S HA 0.397 4.870 4.470 0.005 0.000 0.283 28 S C 0.774 175.255 174.600 -0.199 0.000 1.180 28 S CA -0.662 57.437 58.200 -0.167 0.000 1.021 28 S CB 0.884 64.062 63.200 -0.038 0.000 1.018 28 S HN 0.440 nan 8.310 nan 0.000 0.532 29 F N 0.915 120.869 119.950 0.007 0.000 2.134 29 F HA -0.043 4.487 4.527 0.005 0.000 0.299 29 F C 2.869 178.676 175.800 0.011 0.000 1.097 29 F CA 1.390 59.394 58.000 0.007 0.000 1.264 29 F CB -0.804 38.199 39.000 0.005 0.000 1.001 29 F HN 0.781 nan 8.300 nan 0.000 0.479 30 A N 0.702 123.621 122.820 0.165 0.000 1.892 30 A HA -0.293 4.030 4.320 0.005 0.000 0.218 30 A C 2.175 179.797 177.584 0.064 0.000 1.188 30 A CA 2.211 54.307 52.037 0.097 0.000 0.631 30 A CB -0.990 18.052 19.000 0.070 0.000 0.822 30 A HN 0.592 nan 8.150 nan 0.000 0.447 31 E N -0.325 119.896 120.200 0.036 0.000 2.158 31 E HA -0.088 4.264 4.350 0.005 0.000 0.191 31 E C 1.891 178.503 176.600 0.020 0.000 0.982 31 E CA 1.041 57.451 56.400 0.017 0.000 0.823 31 E CB -0.430 29.268 29.700 -0.003 0.000 0.766 31 E HN 0.627 nan 8.360 nan 0.000 0.468 32 I N 1.852 122.436 120.570 0.023 0.000 2.226 32 I HA -0.226 3.947 4.170 0.005 0.000 0.245 32 I C 2.668 178.824 176.117 0.065 0.000 1.100 32 I CA 1.320 62.643 61.300 0.037 0.000 1.374 32 I CB -0.271 37.755 38.000 0.043 0.000 1.057 32 I HN 0.225 nan 8.210 nan 0.000 0.413 33 A N -0.373 122.500 122.820 0.088 0.000 2.016 33 A HA -0.142 4.181 4.320 0.005 0.000 0.217 33 A C 0.978 178.599 177.584 0.062 0.000 1.162 33 A CA 0.370 52.459 52.037 0.088 0.000 0.662 33 A CB -0.569 18.494 19.000 0.105 0.000 0.812 33 A HN 0.393 nan 8.150 nan 0.000 0.450 34 D N -0.997 119.433 120.400 0.049 0.000 2.520 34 D HA 0.339 4.981 4.640 0.005 0.000 0.243 34 D C 1.239 177.557 176.300 0.029 0.000 1.160 34 D CA 1.829 55.850 54.000 0.035 0.000 0.877 34 D CB 0.058 40.874 40.800 0.027 0.000 1.150 34 D HN 0.543 nan 8.370 nan 0.000 0.494 35 G N 2.401 111.216 108.800 0.025 0.000 2.232 35 G HA2 -0.327 3.636 3.960 0.005 0.000 0.226 35 G HA3 -0.327 3.636 3.960 0.005 0.000 0.226 35 G C 1.169 176.083 174.900 0.023 0.000 0.996 35 G CA 0.690 45.802 45.100 0.020 0.000 0.626 35 G HN 0.750 nan 8.290 nan 0.000 0.509 36 T N -1.506 113.067 114.554 0.032 0.000 3.043 36 T HA 0.403 4.756 4.350 0.005 0.000 0.263 36 T C 2.588 177.303 174.700 0.025 0.000 1.094 36 T CA 1.882 64.004 62.100 0.037 0.000 1.127 36 T CB 0.108 69.012 68.868 0.061 0.000 0.905 36 T HN 2.252 nan 8.240 nan 0.000 0.490 37 G N 1.137 109.948 108.800 0.018 0.000 2.179 37 G HA2 -0.199 3.764 3.960 0.005 0.000 0.260 37 G HA3 -0.199 3.764 3.960 0.005 0.000 0.260 37 G C -0.096 174.801 174.900 -0.006 0.000 0.977 37 G CA 0.293 45.394 45.100 0.002 0.000 0.641 37 G HN 0.643 nan 8.290 nan 0.000 0.533 38 L N 0.473 121.708 121.223 0.020 0.000 2.334 38 L HA 0.809 5.152 4.340 0.005 0.000 0.272 38 L C 1.026 177.932 176.870 0.060 0.000 1.020 38 L CA -0.757 54.097 54.840 0.023 0.000 0.812 38 L CB 1.746 43.867 42.059 0.103 0.000 1.264 38 L HN 0.257 nan 8.230 nan 0.000 0.439 39 A N 1.003 123.857 122.820 0.056 0.000 2.498 39 A HA 0.045 4.367 4.320 0.005 0.000 0.239 39 A C 1.162 178.814 177.584 0.112 0.000 1.068 39 A CA -0.035 52.043 52.037 0.068 0.000 0.766 39 A CB 0.225 19.255 19.000 0.049 0.000 1.003 39 A HN 0.972 nan 8.150 nan 0.000 0.497 40 E N 1.720 121.965 120.200 0.076 0.000 2.097 40 E HA -0.255 4.097 4.350 0.005 0.000 0.196 40 E C 2.114 178.739 176.600 0.042 0.000 1.000 40 E CA 1.612 58.056 56.400 0.073 0.000 0.804 40 E CB -0.145 29.591 29.700 0.060 0.000 0.740 40 E HN 0.839 nan 8.360 nan 0.000 0.454 41 A N 0.380 123.218 122.820 0.030 0.000 1.902 41 A HA -0.197 4.126 4.320 0.005 0.000 0.217 41 A C 1.964 179.558 177.584 0.018 0.000 1.181 41 A CA 1.355 53.388 52.037 -0.006 0.000 0.623 41 A CB -0.797 18.201 19.000 -0.004 0.000 0.818 41 A HN 0.469 nan 8.150 nan 0.000 0.443 42 F N 0.517 120.447 119.950 -0.033 0.000 2.084 42 F HA -0.122 4.409 4.527 0.006 0.000 0.296 42 F C 2.296 178.087 175.800 -0.015 0.000 1.111 42 F CA 1.959 59.947 58.000 -0.020 0.000 1.224 42 F CB -0.273 38.720 39.000 -0.011 0.000 0.991 42 F HN 0.025 nan 8.300 nan 0.000 0.471 43 V N -0.151 119.828 119.914 0.109 0.000 2.343 43 V HA -0.320 3.803 4.120 0.005 0.000 0.247 43 V C 2.303 178.368 176.094 -0.048 0.000 1.051 43 V CA 2.380 64.708 62.300 0.046 0.000 1.036 43 V CB -1.233 30.667 31.823 0.129 0.000 0.654 43 V HN 0.427 nan 8.190 nan 0.000 0.451 44 T N 0.603 115.116 114.554 -0.069 0.000 2.652 44 T HA -0.214 4.139 4.350 0.005 0.000 0.267 44 T C 2.114 176.682 174.700 -0.221 0.000 1.039 44 T CA 1.794 63.780 62.100 -0.189 0.000 1.153 44 T CB -0.566 68.051 68.868 -0.418 0.000 0.863 44 T HN 0.580 nan 8.240 nan 0.000 0.428 45 A N 1.604 124.279 122.820 -0.243 0.000 1.917 45 A HA -0.016 4.307 4.320 0.005 0.000 0.219 45 A C 2.655 180.089 177.584 -0.251 0.000 1.182 45 A CA 2.200 54.088 52.037 -0.249 0.000 0.633 45 A CB -1.237 17.596 19.000 -0.278 0.000 0.819 45 A HN 0.544 nan 8.150 nan 0.000 0.448 46 A N -0.268 122.361 122.820 -0.319 0.000 1.877 46 A HA -0.079 4.243 4.320 0.005 0.000 0.216 46 A C 2.175 179.692 177.584 -0.112 0.000 1.186 46 A CA 1.587 53.477 52.037 -0.244 0.000 0.620 46 A CB -0.697 18.149 19.000 -0.257 0.000 0.822 46 A HN 0.500 nan 8.150 nan 0.000 0.443 47 L N -0.636 120.550 121.223 -0.062 0.000 2.079 47 L HA -0.149 4.193 4.340 0.005 0.000 0.210 47 L C 1.950 178.818 176.870 -0.004 0.000 1.081 47 L CA 0.898 55.742 54.840 0.007 0.000 0.752 47 L CB -0.499 41.620 42.059 0.100 0.000 0.896 47 L HN 0.347 nan 8.230 nan 0.000 0.433 48 L N -0.186 121.009 121.223 -0.047 0.000 2.627 48 L HA 0.126 4.469 4.340 0.005 0.000 0.233 48 L C 1.393 178.228 176.870 -0.058 0.000 1.144 48 L CA 0.507 55.316 54.840 -0.051 0.000 0.892 48 L CB -0.594 41.410 42.059 -0.093 0.000 1.039 48 L HN 0.523 nan 8.230 nan 0.000 0.442 49 G N -0.285 108.476 108.800 -0.065 0.000 2.157 49 G HA2 -0.243 3.720 3.960 0.005 0.000 0.248 49 G HA3 -0.243 3.720 3.960 0.005 0.000 0.248 49 G C 0.774 175.630 174.900 -0.075 0.000 0.979 49 G CA 0.073 45.138 45.100 -0.059 0.000 0.650 49 G HN 0.373 nan 8.290 nan 0.000 0.529 50 Q N -0.779 118.955 119.800 -0.109 0.000 2.217 50 Q HA 0.257 4.600 4.340 0.005 0.000 0.217 50 Q C 0.831 176.741 176.000 -0.150 0.000 0.844 50 Q CA 0.705 56.440 55.803 -0.113 0.000 0.957 50 Q CB 0.792 29.463 28.738 -0.112 0.000 1.127 50 Q HN 0.656 nan 8.270 nan 0.000 0.503 51 Q N -0.505 119.163 119.800 -0.220 0.000 2.501 51 Q HA 0.708 5.050 4.340 0.005 0.000 0.288 51 Q C -1.240 174.655 176.000 -0.175 0.000 1.051 51 Q CA -0.691 54.947 55.803 -0.276 0.000 0.788 51 Q CB 2.058 30.331 28.738 -0.775 0.000 1.469 51 Q HN 0.054 nan 8.270 nan 0.000 0.416 52 A N 1.456 124.246 122.820 -0.050 0.000 2.290 52 A HA 0.663 4.986 4.320 0.005 0.000 0.310 52 A C -0.426 177.222 177.584 0.106 0.000 1.202 52 A CA -0.478 51.574 52.037 0.025 0.000 0.837 52 A CB 0.288 19.326 19.000 0.063 0.000 1.139 52 A HN 0.567 nan 8.150 nan 0.000 0.509 53 L N 3.408 124.680 121.223 0.082 0.000 2.350 53 L HA 0.336 4.679 4.340 0.005 0.000 0.275 53 L C -2.016 174.918 176.870 0.107 0.000 1.099 53 L CA -1.870 53.054 54.840 0.141 0.000 0.808 53 L CB 1.100 43.214 42.059 0.093 0.000 1.149 53 L HN 0.469 nan 8.230 nan 0.000 0.442 54 P HA 0.024 nan 4.420 nan 0.000 0.270 54 P C 0.198 177.527 177.300 0.050 0.000 1.223 54 P CA -0.142 62.996 63.100 0.063 0.000 0.785 54 P CB 0.733 32.462 31.700 0.048 0.000 0.923 55 A N 1.775 124.615 122.820 0.035 0.000 1.892 55 A HA -0.255 4.068 4.320 0.005 0.000 0.218 55 A C 1.760 179.360 177.584 0.027 0.000 1.188 55 A CA 2.213 54.266 52.037 0.027 0.000 0.631 55 A CB -1.413 17.599 19.000 0.020 0.000 0.822 55 A HN 0.507 nan 8.150 nan 0.000 0.447 56 D N -0.303 120.112 120.400 0.025 0.000 2.117 56 D HA -0.006 4.637 4.640 0.005 0.000 0.198 56 D C 2.235 178.552 176.300 0.029 0.000 0.982 56 D CA 1.513 55.526 54.000 0.022 0.000 0.828 56 D CB -0.435 40.376 40.800 0.018 0.000 0.967 56 D HN 0.437 nan 8.370 nan 0.000 0.464 57 A N 0.919 123.763 122.820 0.040 0.000 1.898 57 A HA 0.022 4.344 4.320 0.005 0.000 0.216 57 A C 2.296 179.909 177.584 0.048 0.000 1.181 57 A CA 1.947 54.015 52.037 0.052 0.000 0.620 57 A CB -0.657 18.390 19.000 0.078 0.000 0.819 57 A HN 0.217 nan 8.150 nan 0.000 0.442 58 A N -0.053 122.794 122.820 0.045 0.000 1.908 58 A HA -0.184 4.139 4.320 0.005 0.000 0.218 58 A C 2.249 179.850 177.584 0.027 0.000 1.181 58 A CA 1.574 53.632 52.037 0.036 0.000 0.627 58 A CB -0.473 18.547 19.000 0.032 0.000 0.818 58 A HN 0.544 nan 8.150 nan 0.000 0.445 59 R N -0.795 119.719 120.500 0.024 0.000 2.092 59 R HA 0.002 4.345 4.340 0.005 0.000 0.231 59 R C 2.079 178.390 176.300 0.018 0.000 1.119 59 R CA 1.234 57.345 56.100 0.018 0.000 0.970 59 R CB -0.448 29.861 30.300 0.016 0.000 0.864 59 R HN 0.505 nan 8.270 nan 0.000 0.440 60 L N 0.442 121.678 121.223 0.022 0.000 2.005 60 L HA -0.157 4.186 4.340 0.005 0.000 0.207 60 L C 2.558 179.441 176.870 0.022 0.000 1.072 60 L CA 1.249 56.102 54.840 0.021 0.000 0.744 60 L CB -0.506 41.569 42.059 0.025 0.000 0.895 60 L HN 0.156 nan 8.230 nan 0.000 0.433 61 V N -2.802 117.129 119.914 0.028 0.000 2.667 61 V HA -0.022 4.101 4.120 0.005 0.000 0.252 61 V C 2.227 178.333 176.094 0.019 0.000 1.065 61 V CA 1.630 63.947 62.300 0.028 0.000 1.083 61 V CB -1.318 30.530 31.823 0.042 0.000 0.692 61 V HN 0.389 nan 8.190 nan 0.000 0.468 62 G N 0.152 108.963 108.800 0.018 0.000 2.418 62 G HA2 -0.134 3.828 3.960 0.005 0.000 0.217 62 G HA3 -0.134 3.828 3.960 0.005 0.000 0.217 62 G C 1.751 176.656 174.900 0.008 0.000 1.158 62 G CA 1.201 46.308 45.100 0.012 0.000 0.771 62 G HN 0.881 nan 8.290 nan 0.000 0.545 63 A N 0.859 123.684 122.820 0.008 0.000 1.902 63 A HA -0.028 4.295 4.320 0.005 0.000 0.217 63 A C 2.296 179.881 177.584 0.002 0.000 1.181 63 A CA 2.026 54.066 52.037 0.005 0.000 0.623 63 A CB -0.381 18.623 19.000 0.006 0.000 0.818 63 A HN 0.378 nan 8.150 nan 0.000 0.443 64 K N -0.841 119.561 120.400 0.003 0.000 2.147 64 K HA 0.022 4.344 4.320 0.005 0.000 0.205 64 K C 1.163 177.757 176.600 -0.010 0.000 1.049 64 K CA 1.209 57.494 56.287 -0.003 0.000 0.936 64 K CB -0.197 32.302 32.500 -0.002 0.000 0.722 64 K HN 0.460 nan 8.250 nan 0.000 0.446 65 L N 0.095 121.314 121.223 -0.007 0.000 2.728 65 L HA 0.091 4.433 4.340 0.005 0.000 0.238 65 L C -0.189 176.677 176.870 -0.007 0.000 1.143 65 L CA -0.234 54.599 54.840 -0.011 0.000 0.937 65 L CB 0.225 42.280 42.059 -0.007 0.000 1.225 65 L HN 0.150 nan 8.230 nan 0.000 0.507 66 D N 1.339 121.736 120.400 -0.004 0.000 2.699 66 D HA -0.196 4.447 4.640 0.005 0.000 0.239 66 D C -0.230 176.070 176.300 -0.001 0.000 1.136 66 D CA 0.646 54.644 54.000 -0.003 0.000 0.668 66 D CB -0.878 39.919 40.800 -0.005 0.000 1.060 66 D HN 0.165 nan 8.370 nan 0.000 0.429 67 L N 0.603 121.827 121.223 0.002 0.000 2.418 67 L HA 0.318 4.661 4.340 0.005 0.000 0.265 67 L C 1.345 178.218 176.870 0.004 0.000 1.143 67 L CA -0.802 54.040 54.840 0.003 0.000 0.809 67 L CB 0.644 42.707 42.059 0.006 0.000 1.124 67 L HN 0.145 nan 8.230 nan 0.000 0.456 68 D N 0.210 120.612 120.400 0.003 0.000 2.414 68 D HA 0.015 4.658 4.640 0.005 0.000 0.251 68 D C 0.662 176.964 176.300 0.004 0.000 1.252 68 D CA -0.375 53.627 54.000 0.003 0.000 0.999 68 D CB 0.663 41.464 40.800 0.002 0.000 1.093 68 D HN 0.520 nan 8.370 nan 0.000 0.515 69 E N -0.893 119.310 120.200 0.004 0.000 2.051 69 E HA -0.179 4.173 4.350 0.005 0.000 0.192 69 E C 1.232 177.835 176.600 0.005 0.000 0.991 69 E CA 1.279 57.682 56.400 0.005 0.000 0.799 69 E CB 0.018 29.721 29.700 0.004 0.000 0.748 69 E HN 0.445 nan 8.360 nan 0.000 0.449 70 D N -0.232 120.171 120.400 0.004 0.000 2.178 70 D HA -0.100 4.543 4.640 0.005 0.000 0.201 70 D C 1.983 178.285 176.300 0.005 0.000 0.980 70 D CA 0.828 54.831 54.000 0.004 0.000 0.842 70 D CB -0.175 40.627 40.800 0.003 0.000 0.948 70 D HN -0.030 nan 8.370 nan 0.000 0.472 71 S N -0.113 115.590 115.700 0.005 0.000 2.371 71 S HA -0.012 4.461 4.470 0.005 0.000 0.224 71 S C 2.145 176.749 174.600 0.008 0.000 1.029 71 S CA 0.314 58.517 58.200 0.006 0.000 0.978 71 S CB -0.007 63.197 63.200 0.006 0.000 0.833 71 S HN 0.258 nan 8.310 nan 0.000 0.466 72 I N 1.061 121.636 120.570 0.009 0.000 2.226 72 I HA -0.182 3.991 4.170 0.005 0.000 0.245 72 I C 2.301 178.425 176.117 0.012 0.000 1.100 72 I CA 0.819 62.126 61.300 0.011 0.000 1.374 72 I CB -0.312 37.694 38.000 0.011 0.000 1.057 72 I HN 0.238 nan 8.210 nan 0.000 0.413 73 L N 0.817 122.045 121.223 0.009 0.000 2.017 73 L HA -0.202 4.141 4.340 0.005 0.000 0.208 73 L C 2.355 179.230 176.870 0.008 0.000 1.073 73 L CA 1.810 56.656 54.840 0.009 0.000 0.745 73 L CB -0.580 41.484 42.059 0.007 0.000 0.894 73 L HN 0.128 nan 8.230 nan 0.000 0.432 74 L N -1.179 120.047 121.223 0.006 0.000 2.081 74 L HA -0.295 4.048 4.340 0.005 0.000 0.212 74 L C 2.483 179.355 176.870 0.003 0.000 1.080 74 L CA 1.377 56.219 54.840 0.003 0.000 0.754 74 L CB -0.524 41.536 42.059 0.002 0.000 0.893 74 L HN 0.330 nan 8.230 nan 0.000 0.433 75 L N -0.894 120.332 121.223 0.005 0.000 2.265 75 L HA -0.225 4.118 4.340 0.005 0.000 0.215 75 L C 2.286 179.163 176.870 0.011 0.000 1.117 75 L CA 0.991 55.834 54.840 0.005 0.000 0.782 75 L CB -0.280 41.785 42.059 0.010 0.000 0.914 75 L HN 0.386 nan 8.230 nan 0.000 0.441 76 Q N -1.078 118.731 119.800 0.016 0.000 2.425 76 Q HA 0.110 4.453 4.340 0.005 0.000 0.204 76 Q C 0.440 176.452 176.000 0.021 0.000 0.933 76 Q CA 0.076 55.893 55.803 0.024 0.000 0.939 76 Q CB 0.274 29.026 28.738 0.024 0.000 1.044 76 Q HN 0.439 nan 8.270 nan 0.000 0.513 77 M N 1.242 120.849 119.600 0.011 0.000 2.233 77 M HA 0.121 4.604 4.480 0.005 0.000 0.350 77 M C -0.049 176.255 176.300 0.007 0.000 1.176 77 M CA -0.288 55.017 55.300 0.008 0.000 1.150 77 M CB 0.695 33.297 32.600 0.003 0.000 1.530 77 M HN -0.003 nan 8.290 nan 0.000 0.459 78 I N 5.094 125.670 120.570 0.010 0.000 2.587 78 I HA 0.129 4.302 4.170 0.005 0.000 0.284 78 I C -1.847 174.268 176.117 -0.002 0.000 1.134 78 I CA -2.262 59.043 61.300 0.009 0.000 1.410 78 I CB -0.620 37.388 38.000 0.013 0.000 1.392 78 I HN 0.294 nan 8.210 nan 0.000 0.545 79 P HA 0.090 nan 4.420 nan 0.000 0.276 79 P C -0.389 176.901 177.300 -0.017 0.000 1.244 79 P CA -0.712 62.377 63.100 -0.019 0.000 0.801 79 P CB 1.288 32.967 31.700 -0.034 0.000 1.006 80 L N 3.396 124.609 121.223 -0.017 0.000 2.385 80 L HA 0.199 4.542 4.340 0.005 0.000 0.285 80 L C 0.507 177.364 176.870 -0.023 0.000 1.125 80 L CA -0.064 54.766 54.840 -0.017 0.000 0.890 80 L CB -1.059 40.992 42.059 -0.014 0.000 1.251 80 L HN 0.384 nan 8.230 nan 0.000 0.445 81 R N 3.319 123.804 120.500 -0.026 0.000 2.582 81 R HA 0.616 4.959 4.340 0.005 0.000 0.271 81 R C 0.105 176.386 176.300 -0.032 0.000 1.078 81 R CA 0.015 56.095 56.100 -0.034 0.000 1.127 81 R CB 0.819 31.096 30.300 -0.037 0.000 1.038 81 R HN 0.847 nan 8.270 nan 0.000 0.500 82 G N 0.354 109.133 108.800 -0.036 0.000 2.486 82 G HA2 -0.097 3.866 3.960 0.005 0.000 0.220 82 G HA3 -0.097 3.866 3.960 0.005 0.000 0.220 82 G C 0.136 175.017 174.900 -0.031 0.000 1.313 82 G CA -0.458 44.623 45.100 -0.032 0.000 1.187 82 G HN 0.841 nan 8.290 nan 0.000 0.599 83 C N 1.368 120.647 119.300 -0.035 0.000 2.673 83 C HA 0.577 5.039 4.460 0.005 0.000 0.264 83 C C 1.284 176.260 174.990 -0.023 0.000 1.304 83 C CA -0.445 58.553 59.018 -0.033 0.000 1.727 83 C CB -1.261 26.453 27.740 -0.044 0.000 1.932 83 C HN 0.584 nan 8.230 nan 0.000 0.563 84 I N 2.758 123.315 120.570 -0.022 0.000 2.441 84 I HA 0.174 4.347 4.170 0.005 0.000 0.287 84 I C 1.372 177.478 176.117 -0.019 0.000 1.049 84 I CA 0.259 61.548 61.300 -0.018 0.000 1.381 84 I CB 0.761 38.747 38.000 -0.023 0.000 1.409 84 I HN 0.168 nan 8.210 nan 0.000 0.523 85 D N 3.849 124.239 120.400 -0.016 0.000 2.092 85 D HA -0.234 4.409 4.640 0.005 0.000 0.193 85 D C 0.548 176.837 176.300 -0.018 0.000 0.994 85 D CA 1.705 55.696 54.000 -0.015 0.000 0.828 85 D CB 0.244 41.037 40.800 -0.011 0.000 0.963 85 D HN 0.596 nan 8.370 nan 0.000 0.450 86 D N -1.790 118.595 120.400 -0.025 0.000 2.714 86 D HA 0.257 4.900 4.640 0.005 0.000 0.264 86 D C 0.041 176.316 176.300 -0.042 0.000 1.231 86 D CA -0.309 53.675 54.000 -0.027 0.000 0.802 86 D CB -0.127 40.659 40.800 -0.023 0.000 1.319 86 D HN 0.178 nan 8.370 nan 0.000 0.528 87 R N 0.091 120.566 120.500 -0.043 0.000 2.351 87 R HA -0.211 4.132 4.340 0.005 0.000 0.152 87 R C 0.082 176.306 176.300 -0.128 0.000 0.888 87 R CA 1.665 57.731 56.100 -0.056 0.000 1.886 87 R CB -1.148 29.131 30.300 -0.034 0.000 0.907 87 R HN 0.330 nan 8.270 nan 0.000 0.665 88 I N 2.495 122.962 120.570 -0.172 0.000 2.362 88 I HA 0.313 4.486 4.170 0.005 0.000 0.289 88 I C -2.095 173.922 176.117 -0.167 0.000 0.994 88 I CA -3.050 58.046 61.300 -0.340 0.000 1.158 88 I CB 0.891 38.699 38.000 -0.321 0.000 1.315 88 I HN -0.063 nan 8.210 nan 0.000 0.451 89 P HA 0.144 nan 4.420 nan 0.000 0.268 89 P C 0.922 178.266 177.300 0.074 0.000 1.205 89 P CA -0.008 63.103 63.100 0.019 0.000 0.771 89 P CB 0.509 32.262 31.700 0.087 0.000 0.858 90 T N -2.147 112.429 114.554 0.036 0.000 3.044 90 T HA -0.001 4.351 4.350 0.005 0.000 0.255 90 T C 0.505 175.223 174.700 0.029 0.000 1.073 90 T CA 0.204 62.309 62.100 0.008 0.000 1.125 90 T CB -0.585 68.276 68.868 -0.012 0.000 0.908 90 T HN 0.316 nan 8.240 nan 0.000 0.480 91 D N 3.047 123.487 120.400 0.066 0.000 2.371 91 D HA 0.223 4.866 4.640 0.005 0.000 0.256 91 D C -1.575 174.799 176.300 0.124 0.000 1.193 91 D CA -2.082 51.964 54.000 0.076 0.000 0.881 91 D CB 1.422 42.269 40.800 0.078 0.000 1.143 91 D HN -0.009 nan 8.370 nan 0.000 0.473 92 P HA -0.164 nan 4.420 nan 0.000 0.216 92 P C 1.071 178.462 177.300 0.151 0.000 1.153 92 P CA 1.354 64.523 63.100 0.115 0.000 0.858 92 P CB 0.154 31.888 31.700 0.057 0.000 0.789 93 T N -1.185 113.449 114.554 0.133 0.000 2.777 93 T HA -0.100 4.253 4.350 0.005 0.000 0.266 93 T C 1.795 176.655 174.700 0.266 0.000 1.040 93 T CA 1.379 63.573 62.100 0.156 0.000 1.141 93 T CB -0.684 68.275 68.868 0.151 0.000 0.868 93 T HN 0.110 nan 8.240 nan 0.000 0.444 94 M N -0.324 119.432 119.600 0.260 0.000 2.156 94 M HA 0.007 4.490 4.480 0.005 0.000 0.264 94 M C 2.208 178.692 176.300 0.307 0.000 1.067 94 M CA 1.407 56.898 55.300 0.317 0.000 1.131 94 M CB -0.474 32.233 32.600 0.178 0.000 1.368 94 M HN 0.209 nan 8.290 nan 0.000 0.416 95 Y N 1.548 121.933 120.300 0.143 0.000 2.165 95 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 95 Y C 2.405 178.381 175.900 0.126 0.000 1.155 95 Y CA 1.670 59.848 58.100 0.129 0.000 1.164 95 Y CB -0.101 38.401 38.460 0.069 0.000 0.978 95 Y HN 0.052 nan 8.280 nan 0.000 0.513 96 R N -0.234 120.281 120.500 0.025 0.000 2.117 96 R HA -0.199 4.144 4.340 0.005 0.000 0.243 96 R C 2.087 178.178 176.300 -0.350 0.000 1.143 96 R CA 1.717 57.694 56.100 -0.205 0.000 0.968 96 R CB -1.531 28.567 30.300 -0.336 0.000 0.863 96 R HN 0.451 nan 8.270 nan 0.000 0.444 97 F N -0.878 119.060 119.950 -0.020 0.000 2.146 97 F HA -0.172 4.356 4.527 0.002 0.000 0.298 97 F C 2.381 178.145 175.800 -0.060 0.000 1.096 97 F CA 1.018 59.005 58.000 -0.021 0.000 1.275 97 F CB -0.821 38.184 39.000 0.008 0.000 1.008 97 F HN -0.004 nan 8.300 nan 0.000 0.480 98 Y N 1.196 121.433 120.300 -0.106 0.000 2.165 98 Y HA -0.272 4.282 4.550 0.006 0.000 0.286 98 Y C 2.491 178.194 175.900 -0.329 0.000 1.155 98 Y CA 2.052 60.005 58.100 -0.245 0.000 1.164 98 Y CB -0.555 37.679 38.460 -0.378 0.000 0.978 98 Y HN 0.185 nan 8.280 nan 0.000 0.513 99 E N -0.221 119.705 120.200 -0.457 0.000 2.110 99 E HA -0.251 4.102 4.350 0.005 0.000 0.193 99 E C 2.097 178.582 176.600 -0.191 0.000 0.988 99 E CA 1.567 57.769 56.400 -0.330 0.000 0.804 99 E CB -0.220 29.383 29.700 -0.162 0.000 0.745 99 E HN 0.580 nan 8.360 nan 0.000 0.458 100 M N 0.377 119.905 119.600 -0.121 0.000 2.106 100 M HA -0.228 4.255 4.480 0.005 0.000 0.259 100 M C 2.272 178.573 176.300 0.000 0.000 1.068 100 M CA 1.445 56.752 55.300 0.011 0.000 1.100 100 M CB -0.277 32.344 32.600 0.034 0.000 1.351 100 M HN 0.212 nan 8.290 nan 0.000 0.404 101 L N -0.685 120.462 121.223 -0.126 0.000 2.046 101 L HA -0.206 4.137 4.340 0.005 0.000 0.208 101 L C 2.698 179.423 176.870 -0.242 0.000 1.077 101 L CA 1.024 55.758 54.840 -0.176 0.000 0.747 101 L CB -0.908 40.999 42.059 -0.253 0.000 0.896 101 L HN 0.374 nan 8.230 nan 0.000 0.432 102 Q N -0.310 119.269 119.800 -0.368 0.000 2.224 102 Q HA -0.097 4.246 4.340 0.005 0.000 0.203 102 Q C 2.296 178.183 176.000 -0.189 0.000 0.970 102 Q CA 1.192 56.822 55.803 -0.290 0.000 0.865 102 Q CB 0.025 28.591 28.738 -0.288 0.000 0.922 102 Q HN 0.429 nan 8.270 nan 0.000 0.445 103 V N -1.357 118.444 119.914 -0.189 0.000 2.492 103 V HA -0.118 4.005 4.120 0.005 0.000 0.241 103 V C 1.135 176.987 176.094 -0.404 0.000 1.041 103 V CA 1.204 63.326 62.300 -0.297 0.000 1.057 103 V CB -0.310 31.311 31.823 -0.337 0.000 0.711 103 V HN 0.238 nan 8.190 nan 0.000 0.468 104 Y N 0.483 120.739 120.300 -0.074 0.000 2.481 104 Y HA 0.376 4.928 4.550 0.004 0.000 0.247 104 Y C 2.225 178.090 175.900 -0.057 0.000 1.151 104 Y CA 0.304 58.372 58.100 -0.054 0.000 1.238 104 Y CB 0.150 38.585 38.460 -0.041 0.000 1.179 104 Y HN 0.216 nan 8.280 nan 0.000 0.524 105 G N 0.453 109.268 108.800 0.026 0.000 2.476 105 G HA2 -0.345 3.618 3.960 0.005 0.000 0.218 105 G HA3 -0.345 3.618 3.960 0.005 0.000 0.218 105 G C 1.778 176.678 174.900 -0.000 0.000 1.164 105 G CA 1.989 47.084 45.100 -0.008 0.000 0.768 105 G HN 0.426 nan 8.290 nan 0.000 0.560 106 T N -2.118 112.433 114.554 -0.004 0.000 2.942 106 T HA -0.028 4.324 4.350 0.005 0.000 0.265 106 T C 2.308 177.022 174.700 0.024 0.000 1.062 106 T CA 1.815 63.918 62.100 0.004 0.000 1.139 106 T CB -0.483 68.383 68.868 -0.003 0.000 0.883 106 T HN 0.157 nan 8.240 nan 0.000 0.468 107 T N 2.427 117.014 114.554 0.054 0.000 2.777 107 T HA 0.143 4.496 4.350 0.005 0.000 0.266 107 T C 1.888 176.624 174.700 0.061 0.000 1.040 107 T CA 0.958 63.111 62.100 0.089 0.000 1.141 107 T CB -0.506 68.481 68.868 0.199 0.000 0.868 107 T HN 0.269 nan 8.240 nan 0.000 0.444 108 L N 0.873 122.129 121.223 0.055 0.000 2.012 108 L HA -0.167 4.176 4.340 0.005 0.000 0.210 108 L C 2.713 179.547 176.870 -0.059 0.000 1.073 108 L CA 1.577 56.419 54.840 0.003 0.000 0.748 108 L CB -0.496 41.562 42.059 -0.001 0.000 0.891 108 L HN 0.238 nan 8.230 nan 0.000 0.431 109 K N 0.279 120.634 120.400 -0.075 0.000 2.009 109 K HA -0.232 4.091 4.320 0.005 0.000 0.210 109 K C 2.138 178.616 176.600 -0.205 0.000 1.049 109 K CA 1.572 57.750 56.287 -0.182 0.000 0.929 109 K CB -0.166 32.293 32.500 -0.068 0.000 0.714 109 K HN 0.265 nan 8.250 nan 0.000 0.440 110 A N 1.407 124.209 122.820 -0.029 0.000 1.883 110 A HA -0.150 4.173 4.320 0.005 0.000 0.217 110 A C 2.188 179.795 177.584 0.039 0.000 1.186 110 A CA 1.592 53.656 52.037 0.045 0.000 0.624 110 A CB -0.667 18.365 19.000 0.055 0.000 0.822 110 A HN 0.361 nan 8.150 nan 0.000 0.444 111 L N -0.764 120.471 121.223 0.020 0.000 2.109 111 L HA -0.108 4.235 4.340 0.005 0.000 0.207 111 L C 2.521 179.439 176.870 0.079 0.000 1.086 111 L CA 0.721 55.588 54.840 0.045 0.000 0.760 111 L CB -0.548 41.537 42.059 0.044 0.000 0.910 111 L HN 0.235 nan 8.230 nan 0.000 0.437 112 V N -0.437 119.488 119.914 0.020 0.000 2.287 112 V HA -0.329 3.793 4.120 0.005 0.000 0.248 112 V C 2.572 178.740 176.094 0.124 0.000 1.053 112 V CA 1.794 64.128 62.300 0.058 0.000 1.027 112 V CB -0.766 30.932 31.823 -0.207 0.000 0.646 112 V HN 0.457 nan 8.190 nan 0.000 0.447 113 H N -0.307 118.829 119.070 0.111 0.000 2.389 113 H HA -0.130 4.428 4.556 0.004 0.000 0.299 113 H C 2.325 177.693 175.328 0.067 0.000 1.081 113 H CA 1.815 57.919 56.048 0.094 0.000 1.345 113 H CB -0.175 29.631 29.762 0.073 0.000 1.393 113 H HN 0.612 nan 8.280 nan 0.000 0.520 114 E N 1.230 121.527 120.200 0.163 0.000 2.047 114 E HA -0.135 4.217 4.350 0.005 0.000 0.191 114 E C 1.784 178.386 176.600 0.002 0.000 0.987 114 E CA 1.115 57.559 56.400 0.072 0.000 0.799 114 E CB 0.198 29.928 29.700 0.050 0.000 0.752 114 E HN 0.350 nan 8.360 nan 0.000 0.449 115 K N -1.135 119.252 120.400 -0.022 0.000 2.167 115 K HA -0.024 4.299 4.320 0.005 0.000 0.203 115 K C 1.503 177.804 176.600 -0.500 0.000 1.052 115 K CA 1.048 57.185 56.287 -0.251 0.000 0.956 115 K CB 0.140 32.462 32.500 -0.297 0.000 0.735 115 K HN 0.181 nan 8.250 nan 0.000 0.451 116 F N -0.718 119.076 119.950 -0.259 0.000 2.549 116 F HA 0.269 4.800 4.527 0.006 0.000 0.275 116 F C 1.130 176.682 175.800 -0.413 0.000 0.990 116 F CA 0.233 57.887 58.000 -0.577 0.000 1.274 116 F CB 0.993 39.257 39.000 -1.227 0.000 1.064 116 F HN 0.101 nan 8.300 nan 0.000 0.715 117 G N 0.037 108.890 108.800 0.088 0.000 2.316 117 G HA2 -0.027 3.936 3.960 0.005 0.000 0.349 117 G HA3 -0.027 3.936 3.960 0.005 0.000 0.349 117 G C -1.899 173.239 174.900 0.397 0.000 1.274 117 G CA -0.941 44.296 45.100 0.228 0.000 1.018 117 G HN -0.024 nan 8.290 nan 0.000 0.486 118 D N 0.586 121.140 120.400 0.257 0.000 2.414 118 D HA 0.590 5.233 4.640 0.005 0.000 0.242 118 D C 0.958 177.452 176.300 0.322 0.000 1.129 118 D CA 2.273 56.363 54.000 0.149 0.000 0.885 118 D CB 0.867 41.673 40.800 0.009 0.000 1.198 118 D HN 1.892 nan 8.370 nan 0.000 0.437 119 G N 1.444 110.433 108.800 0.315 0.000 2.265 119 G HA2 0.137 4.100 3.960 0.005 0.000 0.246 119 G HA3 0.137 4.100 3.960 0.005 0.000 0.246 119 G C -0.940 174.108 174.900 0.246 0.000 1.299 119 G CA -0.214 45.011 45.100 0.209 0.000 1.117 119 G HN 0.895 nan 8.290 nan 0.000 0.485 120 I N -2.538 118.102 120.570 0.118 0.000 2.994 120 I HA 0.797 4.970 4.170 0.005 0.000 0.306 120 I C -0.723 175.407 176.117 0.021 0.000 1.195 120 I CA -1.584 59.745 61.300 0.048 0.000 1.001 120 I CB 2.149 40.147 38.000 -0.005 0.000 1.244 120 I HN 0.461 nan 8.210 nan 0.000 0.437 121 I N 3.297 123.831 120.570 -0.061 0.000 2.312 121 I HA 0.378 4.551 4.170 0.005 0.000 0.291 121 I C 1.041 177.127 176.117 -0.050 0.000 1.031 121 I CA -0.005 61.242 61.300 -0.088 0.000 1.293 121 I CB 0.419 38.326 38.000 -0.154 0.000 1.403 121 I HN 0.865 nan 8.210 nan 0.000 0.484 122 G N 4.333 113.120 108.800 -0.021 0.000 2.544 122 G HA2 0.370 4.333 3.960 0.005 0.000 0.242 122 G HA3 0.370 4.333 3.960 0.005 0.000 0.242 122 G C 0.451 175.328 174.900 -0.038 0.000 1.247 122 G CA -0.087 44.998 45.100 -0.025 0.000 0.840 122 G HN 0.783 nan 8.290 nan 0.000 0.578 123 A N 1.221 123.948 122.820 -0.154 0.000 2.470 123 A HA 0.415 4.738 4.320 0.005 0.000 0.251 123 A C 1.415 178.912 177.584 -0.146 0.000 1.245 123 A CA -0.039 51.751 52.037 -0.411 0.000 0.932 123 A CB 0.076 18.814 19.000 -0.436 0.000 1.037 123 A HN 0.470 nan 8.150 nan 0.000 0.522 124 I N -0.972 119.610 120.570 0.019 0.000 3.393 124 I HA 0.096 4.269 4.170 0.005 0.000 0.250 124 I C 0.384 176.577 176.117 0.127 0.000 1.122 124 I CA 0.482 61.820 61.300 0.064 0.000 1.484 124 I CB -0.975 37.037 38.000 0.019 0.000 1.468 124 I HN 0.279 nan 8.210 nan 0.000 0.461 125 N N 2.288 121.050 118.700 0.103 0.000 2.549 125 N HA 0.073 4.815 4.740 0.005 0.000 0.267 125 N C -1.400 174.222 175.510 0.188 0.000 1.182 125 N CA 0.226 53.339 53.050 0.105 0.000 1.019 125 N CB -0.563 37.958 38.487 0.058 0.000 1.380 125 N HN 0.094 nan 8.380 nan 0.000 0.505 126 F N 2.245 122.195 119.950 0.001 0.000 2.672 126 F HA 0.402 4.934 4.527 0.007 0.000 0.311 126 F C -1.632 174.173 175.800 0.009 0.000 1.113 126 F CA -0.880 57.120 58.000 0.000 0.000 0.996 126 F CB 1.084 40.081 39.000 -0.005 0.000 1.286 126 F HN 0.287 nan 8.300 nan 0.000 0.441 127 K N 6.152 126.031 120.400 -0.868 0.000 2.512 127 K HA 0.863 5.186 4.320 0.005 0.000 0.263 127 K C -2.113 173.894 176.600 -0.988 0.000 0.966 127 K CA -0.975 54.922 56.287 -0.651 0.000 0.851 127 K CB 2.962 35.292 32.500 -0.282 0.000 1.395 127 K HN 0.898 nan 8.250 nan 0.000 0.440 128 L N -1.280 119.640 121.223 -0.506 0.000 2.403 128 L HA 0.804 5.147 4.340 0.005 0.000 0.253 128 L C -2.036 174.747 176.870 -0.144 0.000 1.045 128 L CA -0.763 53.887 54.840 -0.317 0.000 0.845 128 L CB 2.391 44.369 42.059 -0.135 0.000 1.447 128 L HN 1.043 nan 8.230 nan 0.000 0.411 129 D N -0.625 119.719 120.400 -0.095 0.000 2.720 129 D HA 0.508 5.150 4.640 0.005 0.000 0.239 129 D C -1.774 174.509 176.300 -0.029 0.000 1.218 129 D CA -0.570 53.396 54.000 -0.056 0.000 0.748 129 D CB 2.059 42.827 40.800 -0.054 0.000 1.387 129 D HN 0.480 nan 8.370 nan 0.000 0.438 130 V N 1.049 120.955 119.914 -0.013 0.000 2.407 130 V HA 0.545 4.668 4.120 0.005 0.000 0.291 130 V C -0.376 175.728 176.094 0.016 0.000 1.018 130 V CA -0.628 61.678 62.300 0.011 0.000 0.842 130 V CB 1.275 33.107 31.823 0.015 0.000 0.996 130 V HN 0.498 nan 8.190 nan 0.000 0.426 131 K N 3.323 123.735 120.400 0.021 0.000 2.324 131 K HA 0.518 4.841 4.320 0.005 0.000 0.253 131 K C -0.592 176.024 176.600 0.025 0.000 0.932 131 K CA -0.831 55.467 56.287 0.019 0.000 0.799 131 K CB 2.695 35.202 32.500 0.011 0.000 1.154 131 K HN 0.601 nan 8.250 nan 0.000 0.425 132 K N 2.805 123.220 120.400 0.025 0.000 2.227 132 K HA 0.301 4.624 4.320 0.005 0.000 0.280 132 K C -1.179 175.433 176.600 0.019 0.000 1.041 132 K CA -0.428 55.874 56.287 0.026 0.000 0.905 132 K CB 0.825 33.341 32.500 0.027 0.000 1.068 132 K HN 0.292 nan 8.250 nan 0.000 0.470 133 V N 3.529 123.454 119.914 0.018 0.000 2.525 133 V HA 0.358 4.481 4.120 0.005 0.000 0.299 133 V C -0.166 175.936 176.094 0.013 0.000 1.034 133 V CA -1.165 61.143 62.300 0.014 0.000 0.863 133 V CB 1.341 33.170 31.823 0.011 0.000 0.999 133 V HN 1.004 nan 8.190 nan 0.000 0.423 134 A N 2.967 125.794 122.820 0.011 0.000 2.540 134 A HA 0.231 4.554 4.320 0.005 0.000 0.239 134 A C 0.200 177.789 177.584 0.009 0.000 1.061 134 A CA 0.269 52.313 52.037 0.011 0.000 0.758 134 A CB 0.020 19.026 19.000 0.009 0.000 0.991 134 A HN 0.853 nan 8.150 nan 0.000 0.502 135 D N 3.156 123.562 120.400 0.010 0.000 2.347 135 D HA 0.303 4.946 4.640 0.005 0.000 0.235 135 D C -1.515 174.789 176.300 0.007 0.000 1.149 135 D CA -1.982 52.023 54.000 0.008 0.000 0.850 135 D CB 1.131 41.936 40.800 0.009 0.000 1.061 135 D HN 0.164 nan 8.370 nan 0.000 0.487 136 P HA -0.145 nan 4.420 nan 0.000 0.221 136 P C 0.223 177.526 177.300 0.005 0.000 1.141 136 P CA 1.036 64.139 63.100 0.005 0.000 0.794 136 P CB 0.280 31.982 31.700 0.004 0.000 0.764 137 E N -0.653 119.550 120.200 0.005 0.000 2.419 137 E HA 0.363 4.716 4.350 0.005 0.000 0.190 137 E C 0.557 177.161 176.600 0.006 0.000 1.040 137 E CA -0.142 56.262 56.400 0.005 0.000 0.900 137 E CB -0.155 29.548 29.700 0.005 0.000 1.054 137 E HN 0.139 nan 8.360 nan 0.000 0.462 138 G N 0.016 108.820 108.800 0.007 0.000 2.719 138 G HA2 0.185 4.148 3.960 0.005 0.000 0.686 138 G HA3 0.185 4.148 3.960 0.005 0.000 0.686 138 G C 0.238 175.144 174.900 0.008 0.000 1.201 138 G CA -0.609 44.495 45.100 0.007 0.000 0.768 138 G HN 0.623 nan 8.290 nan 0.000 0.629 139 G N 0.436 109.242 108.800 0.010 0.000 2.698 139 G HA2 0.301 4.264 3.960 0.005 0.000 0.225 139 G HA3 0.301 4.264 3.960 0.005 0.000 0.225 139 G C -0.325 174.583 174.900 0.013 0.000 1.345 139 G CA 0.506 45.613 45.100 0.011 0.000 0.871 139 G HN 1.476 nan 8.290 nan 0.000 0.540 140 E N -0.170 120.039 120.200 0.015 0.000 2.244 140 E HA 0.661 5.014 4.350 0.005 0.000 0.266 140 E C 0.182 176.793 176.600 0.018 0.000 0.914 140 E CA -0.819 55.591 56.400 0.017 0.000 0.794 140 E CB 1.662 31.375 29.700 0.021 0.000 1.210 140 E HN 0.536 nan 8.360 nan 0.000 0.414 141 R N 0.693 121.205 120.500 0.019 0.000 2.670 141 R HA 0.659 5.001 4.340 0.005 0.000 0.289 141 R C -1.072 175.245 176.300 0.029 0.000 0.965 141 R CA -0.950 55.162 56.100 0.020 0.000 0.899 141 R CB 1.970 32.279 30.300 0.015 0.000 1.173 141 R HN 0.490 nan 8.270 nan 0.000 0.456 142 A N 2.314 125.157 122.820 0.038 0.000 2.276 142 A HA 0.466 4.789 4.320 0.005 0.000 0.316 142 A C -0.334 177.279 177.584 0.049 0.000 1.229 142 A CA -0.590 51.479 52.037 0.054 0.000 0.851 142 A CB 1.008 20.061 19.000 0.089 0.000 1.165 142 A HN 0.420 nan 8.150 nan 0.000 0.513 143 V N 4.487 124.426 119.914 0.041 0.000 2.311 143 V HA 0.255 4.377 4.120 0.005 0.000 0.275 143 V C -0.470 175.651 176.094 0.045 0.000 1.022 143 V CA -0.072 62.249 62.300 0.036 0.000 0.830 143 V CB 0.483 32.317 31.823 0.018 0.000 1.012 143 V HN 0.693 nan 8.190 nan 0.000 0.452 144 I N 4.259 124.871 120.570 0.070 0.000 2.315 144 I HA 0.360 4.533 4.170 0.005 0.000 0.291 144 I C 0.639 176.780 176.117 0.039 0.000 1.006 144 I CA 0.500 61.841 61.300 0.069 0.000 1.265 144 I CB 1.488 39.574 38.000 0.144 0.000 1.387 144 I HN 0.492 nan 8.210 nan 0.000 0.475 145 T N 7.444 122.000 114.554 0.003 0.000 2.771 145 T HA 0.608 4.961 4.350 0.005 0.000 0.281 145 T C -0.165 174.508 174.700 -0.045 0.000 0.982 145 T CA -0.523 61.567 62.100 -0.017 0.000 0.978 145 T CB 0.613 69.459 68.868 -0.035 0.000 0.930 145 T HN 0.250 nan 8.240 nan 0.000 0.447 146 L N 3.450 124.670 121.223 -0.004 0.000 2.296 146 L HA 0.595 4.937 4.340 0.005 0.000 0.286 146 L C -0.222 176.630 176.870 -0.031 0.000 1.023 146 L CA -0.800 54.054 54.840 0.023 0.000 0.812 146 L CB 1.063 43.256 42.059 0.224 0.000 1.223 146 L HN 0.533 nan 8.230 nan 0.000 0.421 147 D N 2.786 123.050 120.400 -0.227 0.000 2.421 147 D HA 0.566 5.209 4.640 0.005 0.000 0.254 147 D C -0.475 175.763 176.300 -0.104 0.000 1.238 147 D CA -0.119 53.792 54.000 -0.148 0.000 0.919 147 D CB 1.741 42.429 40.800 -0.188 0.000 1.152 147 D HN 0.609 nan 8.370 nan 0.000 0.552 148 G N 1.936 110.797 108.800 0.102 0.000 2.563 148 G HA2 0.482 4.445 3.960 0.005 0.000 0.302 148 G HA3 0.482 4.445 3.960 0.005 0.000 0.302 148 G C -0.885 174.076 174.900 0.102 0.000 1.301 148 G CA -0.903 44.319 45.100 0.203 0.000 0.965 148 G HN 0.326 nan 8.290 nan 0.000 0.480 149 K N 0.150 120.609 120.400 0.098 0.000 2.298 149 K HA 0.339 4.662 4.320 0.005 0.000 0.280 149 K C -0.781 175.857 176.600 0.062 0.000 1.032 149 K CA -0.613 55.722 56.287 0.079 0.000 0.958 149 K CB 0.487 33.021 32.500 0.058 0.000 0.978 149 K HN 0.424 nan 8.250 nan 0.000 0.472 150 Y N 5.670 125.944 120.300 -0.044 0.000 2.436 150 Y HA 0.272 4.824 4.550 0.004 0.000 0.336 150 Y C -1.062 174.831 175.900 -0.011 0.000 1.049 150 Y CA -0.520 57.523 58.100 -0.096 0.000 1.294 150 Y CB 0.301 38.754 38.460 -0.012 0.000 1.179 150 Y HN 0.405 nan 8.280 nan 0.000 0.520 151 L N 9.996 130.920 121.223 -0.499 0.000 2.316 151 L HA 0.438 4.781 4.340 0.005 0.000 0.280 151 L C -2.419 173.996 176.870 -0.759 0.000 1.006 151 L CA -2.178 52.353 54.840 -0.515 0.000 0.836 151 L CB 1.559 43.482 42.059 -0.228 0.000 1.221 151 L HN 0.511 nan 8.230 nan 0.000 0.418 152 P HA 0.105 nan 4.420 nan 0.000 0.275 152 P C -0.446 176.767 177.300 -0.145 0.000 1.228 152 P CA -0.177 62.647 63.100 -0.461 0.000 0.786 152 P CB 1.193 32.769 31.700 -0.208 0.000 0.927 153 T N 3.897 118.441 114.554 -0.016 0.000 2.738 153 T HA 0.270 4.623 4.350 0.005 0.000 0.298 153 T C 0.131 174.868 174.700 0.062 0.000 0.962 153 T CA -0.302 61.817 62.100 0.032 0.000 0.972 153 T CB 0.161 69.062 68.868 0.056 0.000 0.928 153 T HN 0.278 nan 8.240 nan 0.000 0.474 154 K N 3.383 123.826 120.400 0.073 0.000 2.267 154 K HA 0.590 4.913 4.320 0.005 0.000 0.246 154 K C -2.410 174.271 176.600 0.135 0.000 0.954 154 K CA -2.044 54.297 56.287 0.089 0.000 0.824 154 K CB 0.753 33.299 32.500 0.075 0.000 1.167 154 K HN 0.296 nan 8.250 nan 0.000 0.431 155 P HA 0.008 nan 4.420 nan 0.000 0.268 155 P C -1.005 176.388 177.300 0.154 0.000 1.208 155 P CA -0.015 63.115 63.100 0.051 0.000 0.777 155 P CB 0.204 31.895 31.700 -0.016 0.000 0.875 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.004 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 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574