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 2ivg_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.646 125.220 120.570 0.008 0.000 2.815 2 I HA 0.139 4.311 4.170 0.004 0.000 0.291 2 I C -0.584 175.537 176.117 0.008 0.000 1.209 2 I CA 0.738 62.044 61.300 0.010 0.000 1.431 2 I CB 0.267 38.273 38.000 0.010 0.000 1.351 2 I HN 0.587 nan 8.210 nan 0.000 0.585 3 Q N 6.159 125.965 119.800 0.009 0.000 2.372 3 Q HA 0.484 4.827 4.340 0.004 0.000 0.273 3 Q C -1.144 174.860 176.000 0.006 0.000 1.078 3 Q CA -0.754 55.053 55.803 0.006 0.000 0.806 3 Q CB 2.137 30.879 28.738 0.006 0.000 1.332 3 Q HN 0.742 nan 8.270 nan 0.000 0.435 4 S N 0.994 116.696 115.700 0.003 0.000 2.569 4 S HA 0.622 5.095 4.470 0.004 0.000 0.280 4 S C -0.506 174.093 174.600 -0.001 0.000 1.111 4 S CA -0.896 57.304 58.200 0.002 0.000 0.887 4 S CB 2.401 65.602 63.200 0.001 0.000 1.095 4 S HN 0.361 nan 8.310 nan 0.000 0.476 5 Q N 0.931 120.730 119.800 -0.003 0.000 2.205 5 Q HA 0.506 4.848 4.340 0.004 0.000 0.249 5 Q C 0.629 176.625 176.000 -0.006 0.000 0.948 5 Q CA -0.514 55.286 55.803 -0.005 0.000 0.895 5 Q CB 1.719 30.453 28.738 -0.007 0.000 1.249 5 Q HN 0.936 nan 8.270 nan 0.000 0.458 6 I N -2.306 118.261 120.570 -0.006 0.000 4.327 6 I HA 0.359 4.531 4.170 0.004 0.000 0.331 6 I C 0.042 176.155 176.117 -0.008 0.000 1.348 6 I CA -0.244 61.052 61.300 -0.007 0.000 1.152 6 I CB 0.706 38.703 38.000 -0.005 0.000 1.151 6 I HN 0.239 nan 8.210 nan 0.000 0.410 7 N N 2.144 120.840 118.700 -0.008 0.000 2.461 7 N HA 0.280 5.022 4.740 0.004 0.000 0.284 7 N C 0.811 176.316 175.510 -0.009 0.000 1.049 7 N CA -0.820 52.225 53.050 -0.008 0.000 0.889 7 N CB 1.581 40.065 38.487 -0.006 0.000 1.365 7 N HN 0.288 nan 8.380 nan 0.000 0.499 8 R N 2.732 123.226 120.500 -0.011 0.000 2.193 8 R HA -0.005 4.337 4.340 0.004 0.000 0.229 8 R C 0.268 176.562 176.300 -0.011 0.000 1.110 8 R CA 0.858 56.950 56.100 -0.014 0.000 0.988 8 R CB -0.276 30.014 30.300 -0.017 0.000 0.871 8 R HN 0.355 nan 8.270 nan 0.000 0.458 9 N N 1.263 119.957 118.700 -0.009 0.000 2.289 9 N HA -0.095 4.647 4.740 0.004 0.000 0.184 9 N C 1.635 177.142 175.510 -0.005 0.000 1.016 9 N CA 1.012 54.058 53.050 -0.007 0.000 0.872 9 N CB -0.097 38.387 38.487 -0.005 0.000 0.973 9 N HN 0.230 nan 8.380 nan 0.000 0.433 10 I N 1.149 121.716 120.570 -0.006 0.000 2.142 10 I HA -0.185 3.988 4.170 0.004 0.000 0.240 10 I C 2.110 178.224 176.117 -0.004 0.000 1.078 10 I CA 1.179 62.476 61.300 -0.004 0.000 1.343 10 I CB -0.762 37.236 38.000 -0.004 0.000 1.046 10 I HN 0.102 nan 8.210 nan 0.000 0.405 11 R N 0.360 120.855 120.500 -0.008 0.000 2.153 11 R HA 0.045 4.388 4.340 0.004 0.000 0.218 11 R C 2.253 178.548 176.300 -0.008 0.000 1.072 11 R CA 0.595 56.690 56.100 -0.009 0.000 0.990 11 R CB -0.406 29.884 30.300 -0.016 0.000 0.889 11 R HN 0.402 nan 8.270 nan 0.000 0.452 12 L N 0.406 121.624 121.223 -0.008 0.000 2.131 12 L HA -0.125 4.218 4.340 0.004 0.000 0.206 12 L C 1.666 178.536 176.870 0.000 0.000 1.087 12 L CA 0.993 55.830 54.840 -0.006 0.000 0.767 12 L CB -0.361 41.694 42.059 -0.008 0.000 0.917 12 L HN 0.014 nan 8.230 nan 0.000 0.441 13 D N 0.245 120.645 120.400 -0.000 0.000 2.117 13 D HA -0.192 4.450 4.640 0.004 0.000 0.197 13 D C 2.048 178.350 176.300 0.005 0.000 0.987 13 D CA 1.059 55.060 54.000 0.002 0.000 0.829 13 D CB -0.142 40.658 40.800 0.001 0.000 0.961 13 D HN 0.108 nan 8.370 nan 0.000 0.460 14 L N 1.075 122.300 121.223 0.004 0.000 2.012 14 L HA -0.122 4.220 4.340 0.004 0.000 0.210 14 L C 2.125 179.002 176.870 0.012 0.000 1.073 14 L CA 1.951 56.795 54.840 0.006 0.000 0.748 14 L CB -0.937 41.124 42.059 0.004 0.000 0.891 14 L HN -0.011 nan 8.230 nan 0.000 0.431 15 A N -0.662 122.165 122.820 0.012 0.000 1.917 15 A HA -0.264 4.059 4.320 0.004 0.000 0.219 15 A C 2.010 179.612 177.584 0.030 0.000 1.182 15 A CA 2.097 54.147 52.037 0.023 0.000 0.633 15 A CB -0.939 18.070 19.000 0.015 0.000 0.819 15 A HN 0.591 nan 8.150 nan 0.000 0.448 16 D N -0.052 120.360 120.400 0.021 0.000 2.117 16 D HA -0.039 4.603 4.640 0.004 0.000 0.197 16 D C 2.244 178.555 176.300 0.018 0.000 0.987 16 D CA 1.465 55.478 54.000 0.021 0.000 0.829 16 D CB -0.484 40.324 40.800 0.015 0.000 0.961 16 D HN 0.448 nan 8.370 nan 0.000 0.460 17 A N 0.925 123.753 122.820 0.013 0.000 1.902 17 A HA -0.139 4.183 4.320 0.004 0.000 0.217 17 A C 2.388 179.977 177.584 0.009 0.000 1.181 17 A CA 0.852 52.895 52.037 0.009 0.000 0.623 17 A CB -0.710 18.294 19.000 0.007 0.000 0.818 17 A HN 0.174 nan 8.150 nan 0.000 0.443 18 I N -0.271 120.309 120.570 0.016 0.000 2.179 18 I HA -0.278 3.894 4.170 0.004 0.000 0.242 18 I C 2.370 178.494 176.117 0.012 0.000 1.088 18 I CA 1.249 62.560 61.300 0.018 0.000 1.357 18 I CB -0.353 37.668 38.000 0.036 0.000 1.051 18 I HN 0.303 nan 8.210 nan 0.000 0.409 19 L N -0.196 121.045 121.223 0.029 0.000 2.083 19 L HA -0.233 4.109 4.340 0.004 0.000 0.209 19 L C 2.565 179.431 176.870 -0.006 0.000 1.083 19 L CA 0.894 55.746 54.840 0.021 0.000 0.752 19 L CB -0.531 41.562 42.059 0.058 0.000 0.899 19 L HN 0.304 nan 8.230 nan 0.000 0.433 20 L N -0.578 120.645 121.223 -0.000 0.000 2.005 20 L HA -0.198 4.144 4.340 0.004 0.000 0.207 20 L C 2.789 179.649 176.870 -0.017 0.000 1.072 20 L CA 2.024 56.860 54.840 -0.007 0.000 0.744 20 L CB -0.687 41.371 42.059 -0.002 0.000 0.895 20 L HN 0.173 nan 8.230 nan 0.000 0.433 21 S N -0.606 115.084 115.700 -0.016 0.000 2.365 21 S HA -0.333 4.139 4.470 0.004 0.000 0.225 21 S C 2.251 176.827 174.600 -0.040 0.000 1.039 21 S CA 2.036 60.222 58.200 -0.023 0.000 1.033 21 S CB -0.451 62.738 63.200 -0.017 0.000 0.887 21 S HN 0.539 nan 8.310 nan 0.000 0.447 22 K N 0.428 120.794 120.400 -0.058 0.000 2.063 22 K HA -0.081 4.241 4.320 0.004 0.000 0.208 22 K C 2.154 178.695 176.600 -0.098 0.000 1.048 22 K CA 1.338 57.563 56.287 -0.103 0.000 0.928 22 K CB -0.550 31.847 32.500 -0.171 0.000 0.713 22 K HN 0.428 nan 8.250 nan 0.000 0.442 23 A N 1.249 124.027 122.820 -0.071 0.000 1.898 23 A HA -0.134 4.189 4.320 0.004 0.000 0.216 23 A C 1.885 179.445 177.584 -0.041 0.000 1.181 23 A CA 1.504 53.508 52.037 -0.055 0.000 0.620 23 A CB -0.307 18.674 19.000 -0.033 0.000 0.819 23 A HN 0.303 nan 8.150 nan 0.000 0.442 24 K N -0.243 120.137 120.400 -0.034 0.000 2.147 24 K HA -0.094 4.228 4.320 0.004 0.000 0.205 24 K C 1.504 178.088 176.600 -0.028 0.000 1.049 24 K CA 1.502 57.774 56.287 -0.025 0.000 0.936 24 K CB -0.097 32.391 32.500 -0.020 0.000 0.722 24 K HN 0.397 nan 8.250 nan 0.000 0.446 25 K N 0.406 120.784 120.400 -0.037 0.000 2.404 25 K HA -0.032 4.290 4.320 0.004 0.000 0.194 25 K C -0.221 176.352 176.600 -0.044 0.000 1.023 25 K CA 0.189 56.453 56.287 -0.037 0.000 1.094 25 K CB 0.343 32.820 32.500 -0.039 0.000 0.841 25 K HN 0.007 nan 8.250 nan 0.000 0.523 26 D N 0.877 121.246 120.400 -0.052 0.000 2.751 26 D HA -0.164 4.478 4.640 0.004 0.000 0.233 26 D C -1.058 175.199 176.300 -0.071 0.000 1.149 26 D CA 0.409 54.376 54.000 -0.055 0.000 0.682 26 D CB -0.691 40.087 40.800 -0.036 0.000 1.068 26 D HN -0.050 nan 8.370 nan 0.000 0.429 27 L N 0.267 121.430 121.223 -0.101 0.000 2.421 27 L HA 0.524 4.867 4.340 0.004 0.000 0.263 27 L C 1.116 177.873 176.870 -0.188 0.000 1.122 27 L CA -0.356 54.411 54.840 -0.122 0.000 0.804 27 L CB 1.354 43.336 42.059 -0.128 0.000 1.150 27 L HN 0.252 nan 8.230 nan 0.000 0.457 28 S N 0.033 115.638 115.700 -0.159 0.000 2.638 28 S HA 0.470 4.942 4.470 0.004 0.000 0.298 28 S C 1.000 175.480 174.600 -0.200 0.000 1.111 28 S CA -0.562 57.534 58.200 -0.173 0.000 1.027 28 S CB 0.576 63.750 63.200 -0.043 0.000 1.064 28 S HN 0.373 nan 8.310 nan 0.000 0.525 29 F N 0.944 120.899 119.950 0.009 0.000 2.171 29 F HA -0.022 4.508 4.527 0.004 0.000 0.300 29 F C 2.861 178.669 175.800 0.012 0.000 1.090 29 F CA 1.369 59.374 58.000 0.009 0.000 1.293 29 F CB -0.693 38.312 39.000 0.007 0.000 1.013 29 F HN 0.789 nan 8.300 nan 0.000 0.486 30 A N 0.223 123.147 122.820 0.174 0.000 1.883 30 A HA -0.249 4.073 4.320 0.004 0.000 0.217 30 A C 2.056 179.680 177.584 0.066 0.000 1.186 30 A CA 2.103 54.202 52.037 0.103 0.000 0.624 30 A CB -0.806 18.239 19.000 0.075 0.000 0.822 30 A HN 0.452 nan 8.150 nan 0.000 0.444 31 E N -0.492 119.730 120.200 0.037 0.000 2.106 31 E HA -0.103 4.250 4.350 0.004 0.000 0.192 31 E C 1.879 178.491 176.600 0.021 0.000 0.984 31 E CA 1.097 57.506 56.400 0.016 0.000 0.806 31 E CB -0.267 29.427 29.700 -0.009 0.000 0.750 31 E HN 0.705 nan 8.360 nan 0.000 0.458 32 I N 1.071 121.655 120.570 0.024 0.000 2.226 32 I HA -0.254 3.919 4.170 0.004 0.000 0.245 32 I C 2.418 178.573 176.117 0.064 0.000 1.100 32 I CA 1.027 62.350 61.300 0.037 0.000 1.374 32 I CB -0.194 37.832 38.000 0.043 0.000 1.057 32 I HN 0.085 nan 8.210 nan 0.000 0.413 33 A N -0.440 122.432 122.820 0.087 0.000 2.067 33 A HA -0.138 4.184 4.320 0.004 0.000 0.217 33 A C 0.963 178.583 177.584 0.061 0.000 1.156 33 A CA 0.405 52.494 52.037 0.087 0.000 0.683 33 A CB -0.541 18.520 19.000 0.102 0.000 0.808 33 A HN 0.382 nan 8.150 nan 0.000 0.455 34 D N -0.955 119.474 120.400 0.048 0.000 2.450 34 D HA 0.365 5.007 4.640 0.004 0.000 0.247 34 D C 1.246 177.563 176.300 0.028 0.000 1.162 34 D CA 1.608 55.628 54.000 0.034 0.000 0.879 34 D CB 0.195 41.010 40.800 0.026 0.000 1.163 34 D HN 0.545 nan 8.370 nan 0.000 0.472 35 G N 2.543 111.356 108.800 0.023 0.000 2.176 35 G HA2 -0.321 3.641 3.960 0.004 0.000 0.253 35 G HA3 -0.321 3.641 3.960 0.004 0.000 0.253 35 G C 1.048 175.961 174.900 0.022 0.000 0.979 35 G CA 0.863 45.975 45.100 0.019 0.000 0.641 35 G HN 0.763 nan 8.290 nan 0.000 0.530 36 T N -2.033 112.539 114.554 0.031 0.000 3.067 36 T HA 0.410 4.762 4.350 0.004 0.000 0.257 36 T C 2.473 177.187 174.700 0.023 0.000 1.105 36 T CA 1.564 63.685 62.100 0.036 0.000 1.104 36 T CB 0.188 69.092 68.868 0.061 0.000 0.925 36 T HN 2.160 nan 8.240 nan 0.000 0.498 37 G N 1.216 110.024 108.800 0.014 0.000 2.155 37 G HA2 -0.213 3.749 3.960 0.004 0.000 0.257 37 G HA3 -0.213 3.749 3.960 0.004 0.000 0.257 37 G C -0.136 174.753 174.900 -0.018 0.000 0.983 37 G CA 0.512 45.609 45.100 -0.004 0.000 0.676 37 G HN 0.647 nan 8.290 nan 0.000 0.528 38 L N -0.273 120.954 121.223 0.007 0.000 2.354 38 L HA 0.810 5.153 4.340 0.004 0.000 0.269 38 L C 0.879 177.777 176.870 0.046 0.000 1.005 38 L CA -0.873 53.968 54.840 0.000 0.000 0.819 38 L CB 1.963 44.057 42.059 0.058 0.000 1.311 38 L HN 0.252 nan 8.230 nan 0.000 0.423 39 A N 0.921 123.764 122.820 0.039 0.000 2.531 39 A HA 0.088 4.411 4.320 0.004 0.000 0.236 39 A C 1.205 178.851 177.584 0.104 0.000 1.062 39 A CA 0.169 52.241 52.037 0.058 0.000 0.760 39 A CB 0.099 19.122 19.000 0.038 0.000 0.995 39 A HN 0.982 nan 8.150 nan 0.000 0.501 40 E N 2.596 122.838 120.200 0.071 0.000 2.160 40 E HA -0.175 4.177 4.350 0.004 0.000 0.195 40 E C 1.679 178.305 176.600 0.044 0.000 0.991 40 E CA 1.546 57.990 56.400 0.074 0.000 0.810 40 E CB -0.305 29.438 29.700 0.072 0.000 0.742 40 E HN 0.677 nan 8.360 nan 0.000 0.466 41 A N 0.762 123.600 122.820 0.031 0.000 1.930 41 A HA -0.102 4.221 4.320 0.004 0.000 0.217 41 A C 2.004 179.597 177.584 0.016 0.000 1.175 41 A CA 1.200 53.232 52.037 -0.009 0.000 0.627 41 A CB -0.835 18.159 19.000 -0.010 0.000 0.815 41 A HN 0.440 nan 8.150 nan 0.000 0.443 42 F N 0.566 120.495 119.950 -0.035 0.000 2.113 42 F HA -0.138 4.392 4.527 0.005 0.000 0.297 42 F C 2.271 178.063 175.800 -0.014 0.000 1.103 42 F CA 1.978 59.966 58.000 -0.019 0.000 1.248 42 F CB -0.178 38.815 39.000 -0.012 0.000 0.999 42 F HN 0.032 nan 8.300 nan 0.000 0.475 43 V N -0.270 119.733 119.914 0.147 0.000 2.343 43 V HA -0.314 3.809 4.120 0.004 0.000 0.247 43 V C 2.298 178.376 176.094 -0.026 0.000 1.051 43 V CA 2.379 64.725 62.300 0.077 0.000 1.036 43 V CB -1.212 30.693 31.823 0.136 0.000 0.654 43 V HN 0.413 nan 8.190 nan 0.000 0.451 44 T N 0.583 115.107 114.554 -0.049 0.000 2.684 44 T HA -0.199 4.153 4.350 0.004 0.000 0.267 44 T C 2.084 176.666 174.700 -0.196 0.000 1.036 44 T CA 1.738 63.744 62.100 -0.157 0.000 1.148 44 T CB -0.492 68.153 68.868 -0.372 0.000 0.863 44 T HN 0.578 nan 8.240 nan 0.000 0.436 45 A N 1.460 124.146 122.820 -0.225 0.000 1.908 45 A HA 0.108 4.430 4.320 0.004 0.000 0.218 45 A C 2.655 180.095 177.584 -0.240 0.000 1.181 45 A CA 1.929 53.822 52.037 -0.240 0.000 0.627 45 A CB -1.139 17.702 19.000 -0.265 0.000 0.818 45 A HN 0.520 nan 8.150 nan 0.000 0.445 46 A N -0.017 122.625 122.820 -0.298 0.000 1.883 46 A HA -0.089 4.233 4.320 0.004 0.000 0.217 46 A C 2.160 179.686 177.584 -0.097 0.000 1.186 46 A CA 1.571 53.477 52.037 -0.218 0.000 0.624 46 A CB -0.718 18.154 19.000 -0.212 0.000 0.822 46 A HN 0.493 nan 8.150 nan 0.000 0.444 47 L N -0.666 120.529 121.223 -0.047 0.000 2.042 47 L HA -0.170 4.172 4.340 0.004 0.000 0.210 47 L C 1.969 178.842 176.870 0.004 0.000 1.076 47 L CA 1.010 55.860 54.840 0.017 0.000 0.749 47 L CB -0.578 41.544 42.059 0.106 0.000 0.893 47 L HN 0.350 nan 8.230 nan 0.000 0.432 48 L N -0.114 121.088 121.223 -0.035 0.000 2.627 48 L HA 0.135 4.478 4.340 0.004 0.000 0.233 48 L C 1.323 178.161 176.870 -0.053 0.000 1.144 48 L CA 0.475 55.290 54.840 -0.042 0.000 0.892 48 L CB -0.580 41.431 42.059 -0.080 0.000 1.039 48 L HN 0.524 nan 8.230 nan 0.000 0.442 49 G N -0.205 108.559 108.800 -0.060 0.000 2.132 49 G HA2 -0.231 3.732 3.960 0.004 0.000 0.234 49 G HA3 -0.231 3.732 3.960 0.004 0.000 0.234 49 G C 0.697 175.553 174.900 -0.074 0.000 0.989 49 G CA -0.011 45.055 45.100 -0.056 0.000 0.676 49 G HN 0.366 nan 8.290 nan 0.000 0.522 50 Q N -0.915 118.819 119.800 -0.110 0.000 2.217 50 Q HA 0.272 4.614 4.340 0.004 0.000 0.217 50 Q C 0.778 176.682 176.000 -0.160 0.000 0.844 50 Q CA 0.681 56.412 55.803 -0.119 0.000 0.957 50 Q CB 0.889 29.556 28.738 -0.120 0.000 1.127 50 Q HN 0.649 nan 8.270 nan 0.000 0.503 51 Q N -0.664 119.009 119.800 -0.212 0.000 2.534 51 Q HA 0.707 5.049 4.340 0.004 0.000 0.290 51 Q C -1.399 174.498 176.000 -0.171 0.000 0.991 51 Q CA -0.606 55.028 55.803 -0.281 0.000 0.783 51 Q CB 1.953 30.222 28.738 -0.782 0.000 1.470 51 Q HN 0.053 nan 8.270 nan 0.000 0.406 52 A N 1.291 124.074 122.820 -0.061 0.000 2.305 52 A HA 0.768 5.091 4.320 0.004 0.000 0.322 52 A C -0.680 176.973 177.584 0.115 0.000 1.187 52 A CA -0.491 51.561 52.037 0.025 0.000 0.825 52 A CB 0.536 19.570 19.000 0.058 0.000 1.164 52 A HN 0.534 nan 8.150 nan 0.000 0.498 53 L N 3.027 124.306 121.223 0.093 0.000 2.325 53 L HA 0.404 4.747 4.340 0.004 0.000 0.279 53 L C -2.063 174.869 176.870 0.103 0.000 1.054 53 L CA -2.032 52.892 54.840 0.141 0.000 0.804 53 L CB 1.617 43.734 42.059 0.096 0.000 1.200 53 L HN 0.472 nan 8.230 nan 0.000 0.436 54 P HA 0.057 nan 4.420 nan 0.000 0.272 54 P C 0.135 177.463 177.300 0.047 0.000 1.230 54 P CA -0.240 62.896 63.100 0.059 0.000 0.788 54 P CB 0.755 32.481 31.700 0.043 0.000 0.949 55 A N 1.504 124.343 122.820 0.032 0.000 1.908 55 A HA -0.226 4.097 4.320 0.004 0.000 0.218 55 A C 1.745 179.344 177.584 0.025 0.000 1.181 55 A CA 2.048 54.101 52.037 0.026 0.000 0.627 55 A CB -1.348 17.663 19.000 0.019 0.000 0.818 55 A HN 0.482 nan 8.150 nan 0.000 0.445 56 D N -0.119 120.295 120.400 0.023 0.000 2.117 56 D HA -0.028 4.615 4.640 0.004 0.000 0.197 56 D C 2.267 178.583 176.300 0.027 0.000 0.987 56 D CA 1.565 55.578 54.000 0.021 0.000 0.829 56 D CB -0.457 40.352 40.800 0.016 0.000 0.961 56 D HN 0.411 nan 8.370 nan 0.000 0.460 57 A N 0.911 123.753 122.820 0.037 0.000 1.902 57 A HA -0.050 4.273 4.320 0.004 0.000 0.217 57 A C 2.291 179.904 177.584 0.047 0.000 1.181 57 A CA 2.215 54.281 52.037 0.049 0.000 0.623 57 A CB -0.725 18.318 19.000 0.072 0.000 0.818 57 A HN 0.233 nan 8.150 nan 0.000 0.443 58 A N -0.159 122.687 122.820 0.044 0.000 1.877 58 A HA -0.176 4.146 4.320 0.004 0.000 0.216 58 A C 2.256 179.857 177.584 0.027 0.000 1.186 58 A CA 1.573 53.632 52.037 0.037 0.000 0.620 58 A CB -0.489 18.531 19.000 0.033 0.000 0.822 58 A HN 0.541 nan 8.150 nan 0.000 0.443 59 R N -1.244 119.270 120.500 0.024 0.000 2.096 59 R HA -0.106 4.237 4.340 0.004 0.000 0.235 59 R C 2.124 178.434 176.300 0.018 0.000 1.127 59 R CA 1.383 57.493 56.100 0.018 0.000 0.968 59 R CB -0.528 29.781 30.300 0.015 0.000 0.861 59 R HN 0.502 nan 8.270 nan 0.000 0.440 60 L N 0.965 122.200 121.223 0.021 0.000 2.005 60 L HA -0.141 4.201 4.340 0.004 0.000 0.207 60 L C 2.296 179.179 176.870 0.021 0.000 1.072 60 L CA 1.634 56.486 54.840 0.021 0.000 0.744 60 L CB -0.540 41.533 42.059 0.024 0.000 0.895 60 L HN 0.074 nan 8.230 nan 0.000 0.433 61 V N -2.195 117.736 119.914 0.028 0.000 2.515 61 V HA -0.012 4.111 4.120 0.004 0.000 0.250 61 V C 2.332 178.437 176.094 0.019 0.000 1.058 61 V CA 1.577 63.894 62.300 0.028 0.000 1.064 61 V CB -1.986 29.862 31.823 0.042 0.000 0.675 61 V HN 0.435 nan 8.190 nan 0.000 0.461 62 G N 0.093 108.904 108.800 0.018 0.000 2.418 62 G HA2 -0.150 3.813 3.960 0.004 0.000 0.217 62 G HA3 -0.150 3.813 3.960 0.004 0.000 0.217 62 G C 1.744 176.648 174.900 0.008 0.000 1.158 62 G CA 1.315 46.423 45.100 0.013 0.000 0.771 62 G HN 0.896 nan 8.290 nan 0.000 0.545 63 A N 1.077 123.902 122.820 0.008 0.000 1.877 63 A HA -0.034 4.288 4.320 0.004 0.000 0.216 63 A C 2.302 179.887 177.584 0.002 0.000 1.186 63 A CA 2.000 54.041 52.037 0.005 0.000 0.620 63 A CB -0.412 18.592 19.000 0.006 0.000 0.822 63 A HN 0.378 nan 8.150 nan 0.000 0.443 64 K N -0.691 119.711 120.400 0.003 0.000 2.152 64 K HA -0.035 4.288 4.320 0.004 0.000 0.206 64 K C 1.249 177.843 176.600 -0.010 0.000 1.048 64 K CA 1.305 57.590 56.287 -0.003 0.000 0.933 64 K CB -0.266 32.233 32.500 -0.002 0.000 0.721 64 K HN 0.460 nan 8.250 nan 0.000 0.447 65 L N 0.178 121.397 121.223 -0.006 0.000 2.640 65 L HA 0.084 4.426 4.340 0.004 0.000 0.230 65 L C -0.247 176.619 176.870 -0.007 0.000 1.123 65 L CA -0.232 54.602 54.840 -0.010 0.000 0.900 65 L CB 0.063 42.118 42.059 -0.006 0.000 1.146 65 L HN 0.144 nan 8.230 nan 0.000 0.484 66 D N 1.362 121.760 120.400 -0.004 0.000 2.697 66 D HA -0.197 4.445 4.640 0.004 0.000 0.238 66 D C -0.373 175.927 176.300 -0.000 0.000 1.152 66 D CA 0.636 54.635 54.000 -0.002 0.000 0.666 66 D CB -0.768 40.029 40.800 -0.004 0.000 1.037 66 D HN 0.154 nan 8.370 nan 0.000 0.423 67 L N 0.730 121.954 121.223 0.002 0.000 2.357 67 L HA 0.391 4.733 4.340 0.004 0.000 0.273 67 L C 1.211 178.083 176.870 0.004 0.000 1.080 67 L CA -1.036 53.806 54.840 0.004 0.000 0.803 67 L CB 0.865 42.928 42.059 0.007 0.000 1.174 67 L HN 0.165 nan 8.230 nan 0.000 0.443 68 D N 0.356 120.758 120.400 0.004 0.000 2.398 68 D HA 0.006 4.648 4.640 0.004 0.000 0.247 68 D C 0.655 176.958 176.300 0.005 0.000 1.227 68 D CA -0.393 53.609 54.000 0.004 0.000 0.980 68 D CB 0.692 41.494 40.800 0.003 0.000 1.106 68 D HN 0.349 nan 8.370 nan 0.000 0.493 69 E N -0.250 119.953 120.200 0.004 0.000 2.072 69 E HA -0.137 4.215 4.350 0.004 0.000 0.191 69 E C 1.383 177.986 176.600 0.005 0.000 0.985 69 E CA 1.034 57.437 56.400 0.005 0.000 0.801 69 E CB -0.270 29.433 29.700 0.004 0.000 0.750 69 E HN 0.505 nan 8.360 nan 0.000 0.452 70 D N 0.279 120.682 120.400 0.004 0.000 2.144 70 D HA -0.072 4.570 4.640 0.004 0.000 0.199 70 D C 1.995 178.297 176.300 0.005 0.000 0.984 70 D CA 0.878 54.881 54.000 0.004 0.000 0.834 70 D CB -0.165 40.636 40.800 0.003 0.000 0.955 70 D HN -0.011 nan 8.370 nan 0.000 0.465 71 S N 0.049 115.752 115.700 0.005 0.000 2.368 71 S HA -0.032 4.441 4.470 0.004 0.000 0.224 71 S C 2.170 176.775 174.600 0.008 0.000 1.029 71 S CA 0.349 58.553 58.200 0.006 0.000 0.988 71 S CB -0.062 63.142 63.200 0.006 0.000 0.838 71 S HN 0.254 nan 8.310 nan 0.000 0.462 72 I N 1.077 121.653 120.570 0.009 0.000 2.286 72 I HA -0.181 3.991 4.170 0.004 0.000 0.248 72 I C 2.262 178.386 176.117 0.012 0.000 1.115 72 I CA 0.799 62.106 61.300 0.012 0.000 1.392 72 I CB -0.251 37.757 38.000 0.012 0.000 1.065 72 I HN 0.226 nan 8.210 nan 0.000 0.418 73 L N 0.529 121.758 121.223 0.010 0.000 2.056 73 L HA -0.148 4.195 4.340 0.004 0.000 0.207 73 L C 2.282 179.158 176.870 0.009 0.000 1.078 73 L CA 1.732 56.578 54.840 0.010 0.000 0.749 73 L CB -0.433 41.630 42.059 0.007 0.000 0.901 73 L HN 0.124 nan 8.230 nan 0.000 0.433 74 L N -1.191 120.036 121.223 0.007 0.000 2.079 74 L HA -0.260 4.082 4.340 0.004 0.000 0.210 74 L C 2.465 179.337 176.870 0.004 0.000 1.081 74 L CA 1.219 56.061 54.840 0.004 0.000 0.752 74 L CB -0.541 41.519 42.059 0.002 0.000 0.896 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 L N -0.760 120.467 121.223 0.007 0.000 2.265 75 L HA -0.230 4.112 4.340 0.004 0.000 0.215 75 L C 2.330 179.208 176.870 0.013 0.000 1.117 75 L CA 1.102 55.947 54.840 0.007 0.000 0.782 75 L CB -0.326 41.741 42.059 0.014 0.000 0.914 75 L HN 0.387 nan 8.230 nan 0.000 0.441 76 Q N -1.001 118.810 119.800 0.018 0.000 2.425 76 Q HA 0.104 4.446 4.340 0.004 0.000 0.204 76 Q C 0.450 176.463 176.000 0.021 0.000 0.933 76 Q CA 0.092 55.910 55.803 0.025 0.000 0.939 76 Q CB 0.249 29.001 28.738 0.024 0.000 1.044 76 Q HN 0.470 nan 8.270 nan 0.000 0.513 77 M N 1.275 120.882 119.600 0.012 0.000 2.233 77 M HA 0.134 4.616 4.480 0.004 0.000 0.350 77 M C -0.141 176.164 176.300 0.007 0.000 1.176 77 M CA -0.402 54.903 55.300 0.009 0.000 1.150 77 M CB 0.796 33.398 32.600 0.003 0.000 1.530 77 M HN -0.018 nan 8.290 nan 0.000 0.459 78 I N 4.906 125.481 120.570 0.009 0.000 2.598 78 I HA 0.130 4.302 4.170 0.004 0.000 0.284 78 I C -1.888 174.226 176.117 -0.004 0.000 1.140 78 I CA -2.223 59.081 61.300 0.007 0.000 1.420 78 I CB -0.675 37.332 38.000 0.011 0.000 1.387 78 I HN 0.334 nan 8.210 nan 0.000 0.553 79 P HA 0.142 nan 4.420 nan 0.000 0.278 79 P C -0.498 176.791 177.300 -0.018 0.000 1.258 79 P CA -0.745 62.343 63.100 -0.020 0.000 0.811 79 P CB 1.365 33.044 31.700 -0.035 0.000 1.063 80 L N 2.703 123.915 121.223 -0.018 0.000 2.302 80 L HA 0.246 4.589 4.340 0.004 0.000 0.285 80 L C 0.447 177.302 176.870 -0.025 0.000 1.090 80 L CA -0.223 54.606 54.840 -0.018 0.000 0.866 80 L CB -0.929 41.121 42.059 -0.015 0.000 1.244 80 L HN 0.389 nan 8.230 nan 0.000 0.435 81 R N 3.120 123.603 120.500 -0.029 0.000 2.582 81 R HA 0.604 4.946 4.340 0.004 0.000 0.271 81 R C 0.092 176.371 176.300 -0.035 0.000 1.078 81 R CA 0.096 56.174 56.100 -0.037 0.000 1.127 81 R CB 0.832 31.107 30.300 -0.042 0.000 1.038 81 R HN 0.845 nan 8.270 nan 0.000 0.500 82 G N 0.318 109.094 108.800 -0.039 0.000 2.486 82 G HA2 -0.095 3.867 3.960 0.004 0.000 0.220 82 G HA3 -0.095 3.867 3.960 0.004 0.000 0.220 82 G C 0.156 175.035 174.900 -0.034 0.000 1.313 82 G CA -0.451 44.627 45.100 -0.036 0.000 1.187 82 G HN 0.843 nan 8.290 nan 0.000 0.599 83 C N 1.375 120.652 119.300 -0.038 0.000 2.563 83 C HA 0.556 5.019 4.460 0.004 0.000 0.268 83 C C 1.302 176.276 174.990 -0.026 0.000 1.365 83 C CA -0.366 58.630 59.018 -0.036 0.000 1.754 83 C CB -1.217 26.495 27.740 -0.046 0.000 1.932 83 C HN 0.581 nan 8.230 nan 0.000 0.536 84 I N 2.750 123.304 120.570 -0.026 0.000 2.371 84 I HA 0.175 4.347 4.170 0.004 0.000 0.290 84 I C 1.347 177.450 176.117 -0.023 0.000 1.028 84 I CA 0.251 61.537 61.300 -0.024 0.000 1.345 84 I CB 0.797 38.778 38.000 -0.032 0.000 1.407 84 I HN 0.173 nan 8.210 nan 0.000 0.501 85 D N 3.868 124.257 120.400 -0.018 0.000 2.092 85 D HA -0.236 4.406 4.640 0.004 0.000 0.193 85 D C 0.603 176.891 176.300 -0.019 0.000 0.994 85 D CA 1.708 55.699 54.000 -0.016 0.000 0.828 85 D CB 0.251 41.044 40.800 -0.011 0.000 0.963 85 D HN 0.587 nan 8.370 nan 0.000 0.450 86 D N -1.674 118.711 120.400 -0.026 0.000 2.846 86 D HA 0.238 4.881 4.640 0.004 0.000 0.279 86 D C 0.038 176.312 176.300 -0.043 0.000 1.222 86 D CA -0.293 53.690 54.000 -0.028 0.000 0.769 86 D CB -0.145 40.642 40.800 -0.023 0.000 1.299 86 D HN 0.185 nan 8.370 nan 0.000 0.537 87 R N -0.195 120.276 120.500 -0.048 0.000 2.351 87 R HA -0.210 4.132 4.340 0.004 0.000 0.152 87 R C 0.097 176.313 176.300 -0.139 0.000 0.888 87 R CA 1.495 57.556 56.100 -0.065 0.000 1.886 87 R CB -1.260 29.013 30.300 -0.044 0.000 0.907 87 R HN 0.312 nan 8.270 nan 0.000 0.665 88 I N 2.694 123.160 120.570 -0.174 0.000 2.378 88 I HA 0.325 4.498 4.170 0.004 0.000 0.291 88 I C -2.099 173.926 176.117 -0.153 0.000 0.992 88 I CA -2.962 58.141 61.300 -0.329 0.000 1.154 88 I CB 0.926 38.742 38.000 -0.307 0.000 1.315 88 I HN -0.070 nan 8.210 nan 0.000 0.448 89 P HA 0.161 nan 4.420 nan 0.000 0.268 89 P C 0.909 178.267 177.300 0.097 0.000 1.205 89 P CA -0.045 63.071 63.100 0.027 0.000 0.771 89 P CB 0.540 32.291 31.700 0.084 0.000 0.858 90 T N -2.160 112.424 114.554 0.050 0.000 3.044 90 T HA 0.007 4.360 4.350 0.004 0.000 0.255 90 T C 0.518 175.244 174.700 0.044 0.000 1.073 90 T CA 0.176 62.289 62.100 0.022 0.000 1.125 90 T CB -0.611 68.255 68.868 -0.003 0.000 0.908 90 T HN 0.324 nan 8.240 nan 0.000 0.480 91 D N 3.021 123.466 120.400 0.074 0.000 2.417 91 D HA 0.204 4.846 4.640 0.004 0.000 0.250 91 D C -1.567 174.810 176.300 0.128 0.000 1.166 91 D CA -1.970 52.078 54.000 0.080 0.000 0.881 91 D CB 1.375 42.222 40.800 0.078 0.000 1.164 91 D HN -0.012 nan 8.370 nan 0.000 0.467 92 P HA -0.157 nan 4.420 nan 0.000 0.216 92 P C 1.076 178.465 177.300 0.148 0.000 1.153 92 P CA 1.356 64.529 63.100 0.121 0.000 0.858 92 P CB 0.150 31.886 31.700 0.060 0.000 0.789 93 T N -1.162 113.469 114.554 0.128 0.000 2.746 93 T HA -0.111 4.242 4.350 0.004 0.000 0.267 93 T C 1.797 176.643 174.700 0.243 0.000 1.039 93 T CA 1.402 63.590 62.100 0.147 0.000 1.142 93 T CB -0.699 68.255 68.868 0.143 0.000 0.866 93 T HN 0.108 nan 8.240 nan 0.000 0.444 94 M N -0.357 119.387 119.600 0.241 0.000 2.200 94 M HA 0.005 4.488 4.480 0.004 0.000 0.265 94 M C 2.197 178.663 176.300 0.275 0.000 1.066 94 M CA 1.395 56.868 55.300 0.290 0.000 1.127 94 M CB -0.434 32.266 32.600 0.167 0.000 1.379 94 M HN 0.218 nan 8.290 nan 0.000 0.420 95 Y N 1.470 121.852 120.300 0.137 0.000 2.165 95 Y HA -0.245 4.304 4.550 -0.003 0.000 0.286 95 Y C 2.398 178.376 175.900 0.130 0.000 1.155 95 Y CA 1.652 59.830 58.100 0.130 0.000 1.164 95 Y CB -0.103 38.400 38.460 0.073 0.000 0.978 95 Y HN 0.048 nan 8.280 nan 0.000 0.513 96 R N -0.130 120.387 120.500 0.028 0.000 2.119 96 R HA -0.224 4.118 4.340 0.004 0.000 0.246 96 R C 2.122 178.231 176.300 -0.318 0.000 1.146 96 R CA 1.897 57.890 56.100 -0.178 0.000 0.962 96 R CB -1.659 28.456 30.300 -0.307 0.000 0.863 96 R HN 0.458 nan 8.270 nan 0.000 0.442 97 F N -0.871 119.064 119.950 -0.025 0.000 2.186 97 F HA -0.182 4.346 4.527 0.001 0.000 0.299 97 F C 2.383 178.146 175.800 -0.062 0.000 1.090 97 F CA 1.023 59.008 58.000 -0.024 0.000 1.307 97 F CB -0.741 38.261 39.000 0.004 0.000 1.019 97 F HN 0.006 nan 8.300 nan 0.000 0.489 98 Y N 1.204 121.439 120.300 -0.107 0.000 2.165 98 Y HA -0.274 4.280 4.550 0.006 0.000 0.286 98 Y C 2.479 178.193 175.900 -0.311 0.000 1.155 98 Y CA 2.033 59.982 58.100 -0.252 0.000 1.164 98 Y CB -0.597 37.617 38.460 -0.411 0.000 0.978 98 Y HN 0.169 nan 8.280 nan 0.000 0.513 99 E N -0.291 119.640 120.200 -0.447 0.000 2.110 99 E HA -0.255 4.097 4.350 0.004 0.000 0.193 99 E C 2.103 178.590 176.600 -0.188 0.000 0.988 99 E CA 1.605 57.819 56.400 -0.309 0.000 0.804 99 E CB -0.222 29.403 29.700 -0.126 0.000 0.745 99 E HN 0.572 nan 8.360 nan 0.000 0.458 100 M N 0.223 119.755 119.600 -0.112 0.000 2.149 100 M HA -0.200 4.282 4.480 0.004 0.000 0.261 100 M C 2.186 178.493 176.300 0.011 0.000 1.064 100 M CA 1.304 56.620 55.300 0.026 0.000 1.102 100 M CB -0.151 32.485 32.600 0.059 0.000 1.369 100 M HN 0.214 nan 8.290 nan 0.000 0.408 101 L N -0.779 120.372 121.223 -0.121 0.000 2.109 101 L HA -0.170 4.173 4.340 0.004 0.000 0.207 101 L C 2.664 179.392 176.870 -0.236 0.000 1.086 101 L CA 0.885 55.628 54.840 -0.162 0.000 0.760 101 L CB -0.841 41.087 42.059 -0.219 0.000 0.910 101 L HN 0.352 nan 8.230 nan 0.000 0.437 102 Q N -0.192 119.384 119.800 -0.374 0.000 2.170 102 Q HA -0.121 4.221 4.340 0.004 0.000 0.203 102 Q C 2.315 178.194 176.000 -0.202 0.000 0.976 102 Q CA 1.283 56.908 55.803 -0.295 0.000 0.858 102 Q CB -0.060 28.499 28.738 -0.298 0.000 0.907 102 Q HN 0.413 nan 8.270 nan 0.000 0.433 103 V N -1.192 118.595 119.914 -0.212 0.000 2.500 103 V HA -0.141 3.981 4.120 0.004 0.000 0.243 103 V C 1.240 177.061 176.094 -0.455 0.000 1.039 103 V CA 1.280 63.373 62.300 -0.346 0.000 1.053 103 V CB -0.363 31.208 31.823 -0.420 0.000 0.695 103 V HN 0.261 nan 8.190 nan 0.000 0.463 104 Y N 0.471 120.729 120.300 -0.071 0.000 2.467 104 Y HA 0.352 4.905 4.550 0.004 0.000 0.250 104 Y C 2.247 178.114 175.900 -0.055 0.000 1.155 104 Y CA 0.318 58.387 58.100 -0.051 0.000 1.249 104 Y CB 0.050 38.487 38.460 -0.039 0.000 1.146 104 Y HN 0.223 nan 8.280 nan 0.000 0.524 105 G N 0.469 109.282 108.800 0.022 0.000 2.446 105 G HA2 -0.332 3.630 3.960 0.004 0.000 0.217 105 G HA3 -0.332 3.630 3.960 0.004 0.000 0.217 105 G C 1.792 176.693 174.900 0.001 0.000 1.168 105 G CA 1.906 47.004 45.100 -0.004 0.000 0.771 105 G HN 0.420 nan 8.290 nan 0.000 0.551 106 T N -1.804 112.746 114.554 -0.006 0.000 2.951 106 T HA -0.057 4.296 4.350 0.004 0.000 0.268 106 T C 2.298 177.009 174.700 0.019 0.000 1.073 106 T CA 1.906 64.007 62.100 0.003 0.000 1.134 106 T CB -0.551 68.315 68.868 -0.003 0.000 0.884 106 T HN 0.171 nan 8.240 nan 0.000 0.479 107 T N 2.434 117.017 114.554 0.048 0.000 2.737 107 T HA 0.137 4.490 4.350 0.004 0.000 0.265 107 T C 1.896 176.629 174.700 0.054 0.000 1.038 107 T CA 1.039 63.188 62.100 0.081 0.000 1.144 107 T CB -0.514 68.468 68.868 0.190 0.000 0.866 107 T HN 0.280 nan 8.240 nan 0.000 0.434 108 L N 0.887 122.140 121.223 0.050 0.000 2.042 108 L HA -0.159 4.184 4.340 0.004 0.000 0.210 108 L C 2.691 179.522 176.870 -0.065 0.000 1.076 108 L CA 1.523 56.363 54.840 0.001 0.000 0.749 108 L CB -0.496 41.564 42.059 0.002 0.000 0.893 108 L HN 0.235 nan 8.230 nan 0.000 0.432 109 K N 0.358 120.709 120.400 -0.082 0.000 2.002 109 K HA -0.213 4.109 4.320 0.004 0.000 0.209 109 K C 2.172 178.624 176.600 -0.246 0.000 1.048 109 K CA 1.505 57.671 56.287 -0.202 0.000 0.930 109 K CB -0.173 32.273 32.500 -0.089 0.000 0.714 109 K HN 0.246 nan 8.250 nan 0.000 0.438 110 A N 1.417 124.205 122.820 -0.054 0.000 1.908 110 A HA -0.141 4.181 4.320 0.004 0.000 0.218 110 A C 2.163 179.760 177.584 0.021 0.000 1.181 110 A CA 1.519 53.571 52.037 0.025 0.000 0.627 110 A CB -0.624 18.404 19.000 0.047 0.000 0.818 110 A HN 0.369 nan 8.150 nan 0.000 0.445 111 L N -0.790 120.437 121.223 0.007 0.000 2.179 111 L HA -0.086 4.256 4.340 0.004 0.000 0.208 111 L C 2.465 179.375 176.870 0.066 0.000 1.096 111 L CA 0.528 55.387 54.840 0.033 0.000 0.779 111 L CB -0.453 41.627 42.059 0.035 0.000 0.922 111 L HN 0.232 nan 8.230 nan 0.000 0.443 112 V N -0.465 119.455 119.914 0.010 0.000 2.295 112 V HA -0.307 3.815 4.120 0.004 0.000 0.246 112 V C 2.561 178.727 176.094 0.119 0.000 1.049 112 V CA 1.721 64.057 62.300 0.060 0.000 1.024 112 V CB -0.724 31.005 31.823 -0.157 0.000 0.648 112 V HN 0.450 nan 8.190 nan 0.000 0.447 113 H N -0.209 118.921 119.070 0.099 0.000 2.353 113 H HA -0.136 4.421 4.556 0.003 0.000 0.300 113 H C 2.319 177.674 175.328 0.046 0.000 1.090 113 H CA 1.848 57.943 56.048 0.078 0.000 1.327 113 H CB -0.181 29.621 29.762 0.066 0.000 1.383 113 H HN 0.587 nan 8.280 nan 0.000 0.508 114 E N 1.101 121.386 120.200 0.143 0.000 2.072 114 E HA -0.120 4.232 4.350 0.004 0.000 0.191 114 E C 1.673 178.260 176.600 -0.023 0.000 0.985 114 E CA 0.926 57.359 56.400 0.055 0.000 0.801 114 E CB 0.223 29.945 29.700 0.036 0.000 0.750 114 E HN 0.358 nan 8.360 nan 0.000 0.452 115 K N -1.133 119.233 120.400 -0.056 0.000 2.243 115 K HA 0.011 4.333 4.320 0.004 0.000 0.201 115 K C 1.374 177.643 176.600 -0.553 0.000 1.051 115 K CA 0.866 56.976 56.287 -0.295 0.000 0.970 115 K CB 0.199 32.469 32.500 -0.384 0.000 0.755 115 K HN 0.139 nan 8.250 nan 0.000 0.465 116 F N -0.610 119.177 119.950 -0.272 0.000 2.537 116 F HA 0.301 4.831 4.527 0.005 0.000 0.275 116 F C 1.145 176.662 175.800 -0.472 0.000 0.947 116 F CA 0.285 57.919 58.000 -0.611 0.000 1.238 116 F CB 0.801 39.070 39.000 -1.218 0.000 1.071 116 F HN 0.083 nan 8.300 nan 0.000 0.749 117 G N -0.154 108.660 108.800 0.024 0.000 2.346 117 G HA2 0.023 3.986 3.960 0.004 0.000 0.294 117 G HA3 0.023 3.986 3.960 0.004 0.000 0.294 117 G C -1.957 173.168 174.900 0.375 0.000 1.294 117 G CA -0.968 44.255 45.100 0.205 0.000 0.962 117 G HN -0.015 nan 8.290 nan 0.000 0.508 118 D N 0.593 121.134 120.400 0.235 0.000 2.425 118 D HA 0.564 5.206 4.640 0.004 0.000 0.247 118 D C 0.859 177.344 176.300 0.308 0.000 1.147 118 D CA 2.337 56.407 54.000 0.117 0.000 0.879 118 D CB 0.654 41.442 40.800 -0.020 0.000 1.179 118 D HN 1.754 nan 8.370 nan 0.000 0.456 119 G N 1.765 110.772 108.800 0.345 0.000 2.334 119 G HA2 0.316 4.278 3.960 0.004 0.000 0.249 119 G HA3 0.316 4.278 3.960 0.004 0.000 0.249 119 G C -1.296 173.772 174.900 0.280 0.000 1.327 119 G CA -0.179 45.077 45.100 0.260 0.000 0.979 119 G HN 0.772 nan 8.290 nan 0.000 0.471 120 I N -1.998 118.668 120.570 0.160 0.000 2.934 120 I HA 0.826 4.998 4.170 0.004 0.000 0.306 120 I C -0.656 175.499 176.117 0.063 0.000 1.110 120 I CA -1.692 59.658 61.300 0.084 0.000 1.019 120 I CB 1.837 39.850 38.000 0.020 0.000 1.227 120 I HN 0.481 nan 8.210 nan 0.000 0.434 121 I N 2.544 123.101 120.570 -0.022 0.000 2.325 121 I HA 0.288 4.460 4.170 0.004 0.000 0.291 121 I C 0.697 176.793 176.117 -0.035 0.000 1.019 121 I CA -0.075 61.190 61.300 -0.059 0.000 1.302 121 I CB 0.792 38.719 38.000 -0.121 0.000 1.401 121 I HN 0.790 nan 8.210 nan 0.000 0.485 122 S N 4.537 120.234 115.700 -0.005 0.000 2.549 122 S HA 0.277 4.750 4.470 0.004 0.000 0.286 122 S C 1.058 175.632 174.600 -0.044 0.000 1.314 122 S CA -0.079 58.115 58.200 -0.008 0.000 1.062 122 S CB 0.662 63.880 63.200 0.029 0.000 0.865 122 S HN 0.738 nan 8.310 nan 0.000 0.498 123 A N 5.308 128.022 122.820 -0.178 0.000 2.275 123 A HA 0.273 4.596 4.320 0.004 0.000 0.212 123 A C 1.271 178.742 177.584 -0.188 0.000 1.201 123 A CA -0.031 51.740 52.037 -0.443 0.000 0.843 123 A CB -0.173 18.574 19.000 -0.422 0.000 0.873 123 A HN 0.778 nan 8.150 nan 0.000 0.492 124 I N -1.094 119.476 120.570 -0.000 0.000 3.345 124 I HA 0.074 4.246 4.170 0.004 0.000 0.258 124 I C 0.442 176.639 176.117 0.134 0.000 1.134 124 I CA 0.472 61.809 61.300 0.062 0.000 1.457 124 I CB -0.996 37.015 38.000 0.020 0.000 1.425 124 I HN 0.267 nan 8.210 nan 0.000 0.461 125 N N 2.220 120.987 118.700 0.111 0.000 2.739 125 N HA 0.057 4.800 4.740 0.004 0.000 0.266 125 N C -1.441 174.179 175.510 0.183 0.000 1.168 125 N CA 0.155 53.269 53.050 0.107 0.000 1.055 125 N CB -0.621 37.901 38.487 0.057 0.000 1.393 125 N HN 0.063 nan 8.380 nan 0.000 0.514 126 F N 2.192 122.143 119.950 0.001 0.000 2.635 126 F HA 0.409 4.939 4.527 0.007 0.000 0.314 126 F C -1.509 174.298 175.800 0.012 0.000 1.119 126 F CA -0.853 57.147 58.000 0.001 0.000 1.000 126 F CB 1.114 40.113 39.000 -0.002 0.000 1.278 126 F HN 0.227 nan 8.300 nan 0.000 0.446 127 K N 5.724 125.636 120.400 -0.812 0.000 2.482 127 K HA 0.826 5.149 4.320 0.004 0.000 0.257 127 K C -2.367 173.671 176.600 -0.936 0.000 0.969 127 K CA -1.102 54.795 56.287 -0.651 0.000 0.842 127 K CB 3.093 35.425 32.500 -0.280 0.000 1.359 127 K HN 0.810 nan 8.250 nan 0.000 0.441 128 L N 1.309 122.241 121.223 -0.485 0.000 2.401 128 L HA 0.570 4.913 4.340 0.004 0.000 0.266 128 L C -1.952 174.835 176.870 -0.139 0.000 0.991 128 L CA -0.176 54.485 54.840 -0.297 0.000 0.818 128 L CB 2.018 44.009 42.059 -0.112 0.000 1.321 128 L HN 1.006 nan 8.230 nan 0.000 0.413 129 D N 3.099 123.439 120.400 -0.100 0.000 2.661 129 D HA 0.418 5.060 4.640 0.004 0.000 0.228 129 D C -1.659 174.622 176.300 -0.032 0.000 1.210 129 D CA -0.444 53.523 54.000 -0.055 0.000 0.826 129 D CB 2.496 43.267 40.800 -0.048 0.000 1.542 129 D HN 0.350 nan 8.370 nan 0.000 0.447 130 V N 1.200 121.104 119.914 -0.016 0.000 2.409 130 V HA 0.427 4.549 4.120 0.004 0.000 0.291 130 V C -0.209 175.893 176.094 0.014 0.000 1.020 130 V CA -0.669 61.634 62.300 0.006 0.000 0.848 130 V CB 1.505 33.332 31.823 0.007 0.000 0.990 130 V HN 0.417 nan 8.190 nan 0.000 0.430 131 K N 3.414 123.826 120.400 0.020 0.000 2.378 131 K HA 0.481 4.803 4.320 0.004 0.000 0.252 131 K C -0.675 175.941 176.600 0.027 0.000 0.931 131 K CA -0.857 55.442 56.287 0.019 0.000 0.794 131 K CB 2.850 35.357 32.500 0.012 0.000 1.181 131 K HN 0.662 nan 8.250 nan 0.000 0.425 132 K N 2.009 122.424 120.400 0.026 0.000 2.227 132 K HA 0.359 4.681 4.320 0.004 0.000 0.280 132 K C -0.241 176.371 176.600 0.021 0.000 1.041 132 K CA -0.554 55.750 56.287 0.028 0.000 0.905 132 K CB 0.812 33.330 32.500 0.030 0.000 1.068 132 K HN 0.433 nan 8.250 nan 0.000 0.470 133 V N 0.500 120.426 119.914 0.020 0.000 3.074 133 V HA 0.813 4.936 4.120 0.004 0.000 0.314 133 V C -0.447 175.656 176.094 0.014 0.000 1.117 133 V CA -1.160 61.149 62.300 0.015 0.000 1.014 133 V CB 1.424 33.254 31.823 0.012 0.000 1.057 133 V HN 0.879 nan 8.190 nan 0.000 0.438 134 A N 1.418 124.245 122.820 0.012 0.000 2.440 134 A HA 0.409 4.731 4.320 0.004 0.000 0.251 134 A C 0.087 177.677 177.584 0.009 0.000 1.089 134 A CA 0.013 52.056 52.037 0.011 0.000 0.779 134 A CB -0.005 19.000 19.000 0.009 0.000 1.022 134 A HN 0.992 nan 8.150 nan 0.000 0.492 135 D N 2.959 123.365 120.400 0.010 0.000 2.317 135 D HA 0.260 4.903 4.640 0.004 0.000 0.252 135 D C -1.599 174.705 176.300 0.007 0.000 1.174 135 D CA -1.650 52.354 54.000 0.008 0.000 0.866 135 D CB 1.318 42.123 40.800 0.008 0.000 1.127 135 D HN 0.168 nan 8.370 nan 0.000 0.467 136 P HA -0.106 nan 4.420 nan 0.000 0.220 136 P C 0.709 178.012 177.300 0.005 0.000 1.144 136 P CA 0.792 63.895 63.100 0.005 0.000 0.800 136 P CB 0.402 32.104 31.700 0.004 0.000 0.772 137 E N -0.772 119.431 120.200 0.005 0.000 2.481 137 E HA 0.200 4.553 4.350 0.004 0.000 0.195 137 E C 1.015 177.618 176.600 0.006 0.000 1.047 137 E CA 0.518 56.921 56.400 0.005 0.000 0.867 137 E CB -0.159 29.544 29.700 0.005 0.000 0.858 137 E HN 0.176 nan 8.360 nan 0.000 0.513 138 G N -0.453 108.351 108.800 0.006 0.000 2.742 138 G HA2 0.264 4.226 3.960 0.004 0.000 0.686 138 G HA3 0.264 4.226 3.960 0.004 0.000 0.686 138 G C 0.230 175.134 174.900 0.008 0.000 1.220 138 G CA -0.435 44.669 45.100 0.007 0.000 0.783 138 G HN 0.500 nan 8.290 nan 0.000 0.646 139 G N 0.698 109.504 108.800 0.009 0.000 2.568 139 G HA2 0.310 4.272 3.960 0.004 0.000 0.222 139 G HA3 0.310 4.272 3.960 0.004 0.000 0.222 139 G C -0.303 174.604 174.900 0.012 0.000 1.321 139 G CA 0.625 45.732 45.100 0.011 0.000 0.893 139 G HN 1.587 nan 8.290 nan 0.000 0.569 140 E N -0.277 119.931 120.200 0.014 0.000 2.343 140 E HA 0.682 5.035 4.350 0.004 0.000 0.270 140 E C -0.218 176.392 176.600 0.018 0.000 0.895 140 E CA -0.904 55.506 56.400 0.017 0.000 0.767 140 E CB 2.038 31.750 29.700 0.021 0.000 1.248 140 E HN 0.609 nan 8.360 nan 0.000 0.440 141 R N 0.458 120.970 120.500 0.019 0.000 2.750 141 R HA 0.707 5.050 4.340 0.004 0.000 0.281 141 R C -1.118 175.200 176.300 0.030 0.000 0.972 141 R CA -1.073 55.039 56.100 0.021 0.000 0.912 141 R CB 1.951 32.260 30.300 0.015 0.000 1.187 141 R HN 0.482 nan 8.270 nan 0.000 0.464 142 A N 2.019 124.863 122.820 0.040 0.000 2.260 142 A HA 0.436 4.759 4.320 0.004 0.000 0.308 142 A C -0.288 177.328 177.584 0.054 0.000 1.254 142 A CA -0.560 51.512 52.037 0.058 0.000 0.874 142 A CB 0.793 19.849 19.000 0.094 0.000 1.153 142 A HN 0.404 nan 8.150 nan 0.000 0.527 143 V N 5.133 125.073 119.914 0.043 0.000 2.318 143 V HA 0.267 4.390 4.120 0.004 0.000 0.271 143 V C -0.206 175.911 176.094 0.039 0.000 1.030 143 V CA 0.060 62.381 62.300 0.034 0.000 0.844 143 V CB 0.436 32.270 31.823 0.017 0.000 1.015 143 V HN 0.719 nan 8.190 nan 0.000 0.460 144 I N 4.187 124.791 120.570 0.058 0.000 2.330 144 I HA 0.348 4.520 4.170 0.004 0.000 0.289 144 I C 0.301 176.436 176.117 0.029 0.000 1.001 144 I CA -0.003 61.329 61.300 0.054 0.000 1.193 144 I CB 1.725 39.794 38.000 0.115 0.000 1.345 144 I HN 0.445 nan 8.210 nan 0.000 0.461 145 T N 7.606 122.156 114.554 -0.006 0.000 2.743 145 T HA 0.493 4.845 4.350 0.004 0.000 0.292 145 T C -0.071 174.592 174.700 -0.061 0.000 0.972 145 T CA -0.432 61.652 62.100 -0.027 0.000 0.967 145 T CB 0.503 69.345 68.868 -0.043 0.000 0.926 145 T HN 0.278 nan 8.240 nan 0.000 0.459 146 L N 3.849 125.062 121.223 -0.017 0.000 2.257 146 L HA 0.468 4.810 4.340 0.004 0.000 0.290 146 L C 0.050 176.886 176.870 -0.056 0.000 1.044 146 L CA -0.718 54.125 54.840 0.006 0.000 0.810 146 L CB 0.722 42.908 42.059 0.212 0.000 1.193 146 L HN 0.517 nan 8.230 nan 0.000 0.425 147 D N 3.276 123.508 120.400 -0.280 0.000 2.454 147 D HA 0.504 5.147 4.640 0.004 0.000 0.247 147 D C -0.281 175.954 176.300 -0.109 0.000 1.129 147 D CA -0.149 53.753 54.000 -0.164 0.000 0.877 147 D CB 1.678 42.364 40.800 -0.189 0.000 1.082 147 D HN 0.583 nan 8.370 nan 0.000 0.537 148 G N 2.119 110.970 108.800 0.086 0.000 2.524 148 G HA2 0.425 4.388 3.960 0.004 0.000 0.310 148 G HA3 0.425 4.388 3.960 0.004 0.000 0.310 148 G C -0.570 174.377 174.900 0.078 0.000 1.279 148 G CA -0.848 44.365 45.100 0.187 0.000 0.974 148 G HN 0.306 nan 8.290 nan 0.000 0.484 149 K N 0.514 120.961 120.400 0.079 0.000 2.401 149 K HA 0.169 4.491 4.320 0.004 0.000 0.278 149 K C -0.543 176.086 176.600 0.049 0.000 1.018 149 K CA -0.424 55.900 56.287 0.062 0.000 0.981 149 K CB 0.204 32.731 32.500 0.045 0.000 0.933 149 K HN 0.439 nan 8.250 nan 0.000 0.477 150 Y N 2.670 122.928 120.300 -0.071 0.000 2.436 150 Y HA 0.391 4.943 4.550 0.003 0.000 0.336 150 Y C 0.209 176.100 175.900 -0.014 0.000 1.049 150 Y CA -0.473 57.559 58.100 -0.113 0.000 1.294 150 Y CB 0.622 39.039 38.460 -0.073 0.000 1.179 150 Y HN 0.628 nan 8.280 nan 0.000 0.520 151 G N 8.376 116.916 108.800 -0.433 0.000 2.603 151 G HA2 0.469 4.431 3.960 0.004 0.000 0.324 151 G HA3 0.469 4.431 3.960 0.004 0.000 0.324 151 G C -3.105 171.408 174.900 -0.645 0.000 1.178 151 G CA -1.672 43.166 45.100 -0.436 0.000 1.023 151 G HN 0.502 nan 8.290 nan 0.000 0.482 152 P HA 0.235 nan 4.420 nan 0.000 0.274 152 P C 0.435 177.649 177.300 -0.144 0.000 1.231 152 P CA -0.175 62.639 63.100 -0.478 0.000 0.790 152 P CB 0.927 32.455 31.700 -0.287 0.000 0.951 153 T N 3.494 118.039 114.554 -0.014 0.000 2.916 153 T HA 0.125 4.478 4.350 0.004 0.000 0.303 153 T C 0.346 175.067 174.700 0.034 0.000 1.025 153 T CA 0.017 62.132 62.100 0.024 0.000 1.142 153 T CB -0.104 68.794 68.868 0.050 0.000 0.947 153 T HN 0.171 nan 8.240 nan 0.000 0.544 154 K N 4.627 125.062 120.400 0.057 0.000 2.404 154 K HA 0.356 4.678 4.320 0.004 0.000 0.257 154 K C -2.355 174.343 176.600 0.163 0.000 1.026 154 K CA -1.857 54.478 56.287 0.080 0.000 0.951 154 K CB 1.145 33.679 32.500 0.056 0.000 1.203 154 K HN 0.409 nan 8.250 nan 0.000 0.446 155 P HA 0.237 nan 4.420 nan 0.000 0.271 155 P C -0.486 176.933 177.300 0.197 0.000 1.233 155 P CA -0.225 62.927 63.100 0.086 0.000 0.789 155 P CB 0.343 32.043 31.700 0.000 0.000 0.951 156 F N 0.000 119.948 119.950 -0.003 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.003 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