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_A 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 4.554 125.129 120.570 0.008 0.000 2.752 2 I HA 0.211 4.384 4.170 0.004 0.000 0.287 2 I C -0.655 175.466 176.117 0.008 0.000 1.188 2 I CA 0.477 61.783 61.300 0.010 0.000 1.427 2 I CB 0.326 38.333 38.000 0.010 0.000 1.365 2 I HN 0.612 nan 8.210 nan 0.000 0.585 3 Q N 5.985 125.791 119.800 0.009 0.000 2.375 3 Q HA 0.485 4.827 4.340 0.004 0.000 0.271 3 Q C -1.150 174.854 176.000 0.006 0.000 1.074 3 Q CA -0.742 55.065 55.803 0.006 0.000 0.808 3 Q CB 2.164 30.906 28.738 0.006 0.000 1.327 3 Q HN 0.751 nan 8.270 nan 0.000 0.441 4 S N 0.896 116.598 115.700 0.003 0.000 2.569 4 S HA 0.616 5.088 4.470 0.004 0.000 0.280 4 S C -0.532 174.067 174.600 -0.002 0.000 1.111 4 S CA -0.897 57.303 58.200 0.001 0.000 0.887 4 S CB 2.372 65.572 63.200 0.001 0.000 1.095 4 S HN 0.360 nan 8.310 nan 0.000 0.476 5 Q N 0.976 120.774 119.800 -0.004 0.000 2.205 5 Q HA 0.498 4.840 4.340 0.004 0.000 0.249 5 Q C 0.672 176.668 176.000 -0.007 0.000 0.948 5 Q CA -0.511 55.288 55.803 -0.006 0.000 0.895 5 Q CB 1.723 30.456 28.738 -0.008 0.000 1.249 5 Q HN 0.936 nan 8.270 nan 0.000 0.458 6 I N -2.306 118.260 120.570 -0.007 0.000 4.327 6 I HA 0.346 4.518 4.170 0.004 0.000 0.331 6 I C 0.081 176.193 176.117 -0.008 0.000 1.348 6 I CA -0.214 61.082 61.300 -0.007 0.000 1.152 6 I CB 0.675 38.671 38.000 -0.006 0.000 1.151 6 I HN 0.248 nan 8.210 nan 0.000 0.410 7 N N 2.089 120.784 118.700 -0.008 0.000 2.491 7 N HA 0.273 5.015 4.740 0.004 0.000 0.274 7 N C 0.867 176.371 175.510 -0.010 0.000 1.023 7 N CA -0.829 52.216 53.050 -0.008 0.000 0.902 7 N CB 1.489 39.972 38.487 -0.006 0.000 1.267 7 N HN 0.274 nan 8.380 nan 0.000 0.503 8 R N 2.706 123.198 120.500 -0.012 0.000 2.200 8 R HA -0.056 4.286 4.340 0.004 0.000 0.234 8 R C 0.283 176.576 176.300 -0.012 0.000 1.127 8 R CA 0.993 57.084 56.100 -0.014 0.000 0.989 8 R CB -0.312 29.977 30.300 -0.017 0.000 0.869 8 R HN 0.360 nan 8.270 nan 0.000 0.459 9 N N 1.152 119.846 118.700 -0.009 0.000 2.289 9 N HA -0.084 4.658 4.740 0.004 0.000 0.184 9 N C 1.646 177.152 175.510 -0.006 0.000 1.016 9 N CA 1.000 54.046 53.050 -0.007 0.000 0.872 9 N CB -0.090 38.393 38.487 -0.006 0.000 0.973 9 N HN 0.234 nan 8.380 nan 0.000 0.433 10 I N 1.146 121.712 120.570 -0.006 0.000 2.142 10 I HA -0.179 3.993 4.170 0.004 0.000 0.240 10 I C 2.140 178.254 176.117 -0.005 0.000 1.078 10 I CA 1.127 62.425 61.300 -0.004 0.000 1.343 10 I CB -0.745 37.253 38.000 -0.004 0.000 1.046 10 I HN 0.107 nan 8.210 nan 0.000 0.405 11 R N 0.496 120.992 120.500 -0.008 0.000 2.115 11 R HA -0.001 4.341 4.340 0.004 0.000 0.226 11 R C 2.283 178.578 176.300 -0.009 0.000 1.100 11 R CA 0.761 56.855 56.100 -0.010 0.000 0.980 11 R CB -0.549 29.741 30.300 -0.016 0.000 0.875 11 R HN 0.403 nan 8.270 nan 0.000 0.445 12 L N 0.555 121.772 121.223 -0.009 0.000 2.109 12 L HA -0.151 4.191 4.340 0.004 0.000 0.207 12 L C 1.710 178.580 176.870 0.000 0.000 1.086 12 L CA 1.061 55.898 54.840 -0.006 0.000 0.760 12 L CB -0.421 41.633 42.059 -0.008 0.000 0.910 12 L HN 0.033 nan 8.230 nan 0.000 0.437 13 D N 0.206 120.606 120.400 -0.000 0.000 2.117 13 D HA -0.183 4.459 4.640 0.004 0.000 0.197 13 D C 2.051 178.354 176.300 0.005 0.000 0.987 13 D CA 1.008 55.009 54.000 0.002 0.000 0.829 13 D CB -0.166 40.634 40.800 0.001 0.000 0.961 13 D HN 0.106 nan 8.370 nan 0.000 0.460 14 L N 1.083 122.308 121.223 0.004 0.000 2.042 14 L HA -0.120 4.222 4.340 0.004 0.000 0.210 14 L C 2.108 178.985 176.870 0.012 0.000 1.076 14 L CA 1.892 56.736 54.840 0.006 0.000 0.749 14 L CB -0.941 41.120 42.059 0.004 0.000 0.893 14 L HN -0.010 nan 8.230 nan 0.000 0.432 15 A N -0.680 122.147 122.820 0.013 0.000 1.917 15 A HA -0.267 4.055 4.320 0.004 0.000 0.219 15 A C 2.022 179.625 177.584 0.032 0.000 1.182 15 A CA 2.105 54.156 52.037 0.025 0.000 0.633 15 A CB -0.944 18.067 19.000 0.017 0.000 0.819 15 A HN 0.574 nan 8.150 nan 0.000 0.448 16 D N -0.114 120.299 120.400 0.022 0.000 2.117 16 D HA -0.039 4.603 4.640 0.004 0.000 0.197 16 D C 2.259 178.570 176.300 0.018 0.000 0.987 16 D CA 1.502 55.515 54.000 0.022 0.000 0.829 16 D CB -0.484 40.325 40.800 0.015 0.000 0.961 16 D HN 0.441 nan 8.370 nan 0.000 0.460 17 A N 0.837 123.665 122.820 0.013 0.000 1.902 17 A HA -0.139 4.184 4.320 0.004 0.000 0.217 17 A C 2.394 179.984 177.584 0.009 0.000 1.181 17 A CA 0.881 52.924 52.037 0.009 0.000 0.623 17 A CB -0.745 18.259 19.000 0.007 0.000 0.818 17 A HN 0.180 nan 8.150 nan 0.000 0.443 18 I N -0.218 120.362 120.570 0.016 0.000 2.163 18 I HA -0.289 3.883 4.170 0.004 0.000 0.243 18 I C 2.351 178.475 176.117 0.011 0.000 1.085 18 I CA 1.284 62.595 61.300 0.018 0.000 1.347 18 I CB -0.335 37.688 38.000 0.038 0.000 1.044 18 I HN 0.304 nan 8.210 nan 0.000 0.408 19 L N -0.312 120.928 121.223 0.028 0.000 2.083 19 L HA -0.222 4.120 4.340 0.004 0.000 0.209 19 L C 2.537 179.402 176.870 -0.008 0.000 1.083 19 L CA 0.782 55.633 54.840 0.019 0.000 0.752 19 L CB -0.529 41.564 42.059 0.057 0.000 0.899 19 L HN 0.298 nan 8.230 nan 0.000 0.433 20 L N -0.622 120.600 121.223 -0.002 0.000 2.027 20 L HA -0.194 4.148 4.340 0.004 0.000 0.206 20 L C 2.755 179.613 176.870 -0.019 0.000 1.074 20 L CA 1.982 56.818 54.840 -0.008 0.000 0.745 20 L CB -0.662 41.396 42.059 -0.002 0.000 0.898 20 L HN 0.160 nan 8.230 nan 0.000 0.433 21 S N -0.727 114.962 115.700 -0.019 0.000 2.370 21 S HA -0.295 4.177 4.470 0.004 0.000 0.226 21 S C 2.220 176.794 174.600 -0.044 0.000 1.033 21 S CA 1.817 60.002 58.200 -0.025 0.000 1.011 21 S CB -0.384 62.805 63.200 -0.018 0.000 0.852 21 S HN 0.537 nan 8.310 nan 0.000 0.457 22 K N 0.561 120.923 120.400 -0.063 0.000 2.032 22 K HA -0.100 4.222 4.320 0.004 0.000 0.209 22 K C 2.149 178.686 176.600 -0.105 0.000 1.048 22 K CA 1.435 57.655 56.287 -0.112 0.000 0.927 22 K CB -0.585 31.805 32.500 -0.185 0.000 0.712 22 K HN 0.402 nan 8.250 nan 0.000 0.441 23 A N 1.231 124.004 122.820 -0.079 0.000 1.898 23 A HA -0.153 4.169 4.320 0.004 0.000 0.216 23 A C 1.923 179.481 177.584 -0.044 0.000 1.181 23 A CA 1.693 53.694 52.037 -0.059 0.000 0.620 23 A CB -0.383 18.596 19.000 -0.036 0.000 0.819 23 A HN 0.337 nan 8.150 nan 0.000 0.442 24 K N -0.177 120.202 120.400 -0.035 0.000 2.103 24 K HA -0.127 4.195 4.320 0.004 0.000 0.207 24 K C 1.650 178.232 176.600 -0.029 0.000 1.048 24 K CA 1.673 57.944 56.287 -0.027 0.000 0.930 24 K CB -0.132 32.355 32.500 -0.021 0.000 0.716 24 K HN 0.402 nan 8.250 nan 0.000 0.444 25 K N 0.519 120.896 120.400 -0.038 0.000 2.444 25 K HA -0.047 4.275 4.320 0.004 0.000 0.193 25 K C -0.217 176.356 176.600 -0.045 0.000 1.024 25 K CA 0.270 56.534 56.287 -0.038 0.000 1.077 25 K CB 0.223 32.699 32.500 -0.040 0.000 0.833 25 K HN 0.043 nan 8.250 nan 0.000 0.517 26 D N 1.209 121.578 120.400 -0.053 0.000 2.689 26 D HA -0.175 4.467 4.640 0.004 0.000 0.237 26 D C -1.033 175.226 176.300 -0.069 0.000 1.148 26 D CA 0.560 54.527 54.000 -0.055 0.000 0.656 26 D CB -1.057 39.722 40.800 -0.036 0.000 1.050 26 D HN 0.144 nan 8.370 nan 0.000 0.426 27 L N -0.031 121.131 121.223 -0.101 0.000 2.375 27 L HA 0.543 4.885 4.340 0.004 0.000 0.268 27 L C 1.116 177.875 176.870 -0.184 0.000 1.058 27 L CA -0.610 54.158 54.840 -0.119 0.000 0.803 27 L CB 1.594 43.578 42.059 -0.124 0.000 1.212 27 L HN 0.217 nan 8.230 nan 0.000 0.451 28 S N -0.480 115.130 115.700 -0.150 0.000 2.638 28 S HA 0.434 4.906 4.470 0.004 0.000 0.298 28 S C 0.680 175.174 174.600 -0.178 0.000 1.111 28 S CA -0.691 57.414 58.200 -0.158 0.000 1.027 28 S CB 0.959 64.140 63.200 -0.032 0.000 1.064 28 S HN 0.443 nan 8.310 nan 0.000 0.525 29 F N 0.922 120.878 119.950 0.009 0.000 2.171 29 F HA -0.028 4.502 4.527 0.004 0.000 0.300 29 F C 2.827 178.635 175.800 0.014 0.000 1.090 29 F CA 1.325 59.331 58.000 0.010 0.000 1.293 29 F CB -0.663 38.342 39.000 0.009 0.000 1.013 29 F HN 0.789 nan 8.300 nan 0.000 0.486 30 A N 0.183 123.109 122.820 0.178 0.000 1.883 30 A HA -0.235 4.088 4.320 0.004 0.000 0.217 30 A C 2.084 179.710 177.584 0.070 0.000 1.186 30 A CA 2.001 54.102 52.037 0.107 0.000 0.624 30 A CB -0.806 18.241 19.000 0.077 0.000 0.822 30 A HN 0.426 nan 8.150 nan 0.000 0.444 31 E N -0.492 119.733 120.200 0.042 0.000 2.077 31 E HA -0.144 4.208 4.350 0.004 0.000 0.193 31 E C 1.892 178.507 176.600 0.026 0.000 0.989 31 E CA 1.238 57.650 56.400 0.020 0.000 0.800 31 E CB -0.292 29.405 29.700 -0.006 0.000 0.746 31 E HN 0.701 nan 8.360 nan 0.000 0.452 32 I N 0.938 121.526 120.570 0.030 0.000 2.286 32 I HA -0.258 3.914 4.170 0.004 0.000 0.248 32 I C 2.387 178.544 176.117 0.067 0.000 1.115 32 I CA 1.020 62.344 61.300 0.041 0.000 1.392 32 I CB -0.166 37.861 38.000 0.045 0.000 1.065 32 I HN 0.084 nan 8.210 nan 0.000 0.418 33 A N -0.642 122.232 122.820 0.089 0.000 2.072 33 A HA -0.105 4.218 4.320 0.004 0.000 0.216 33 A C 0.983 178.605 177.584 0.063 0.000 1.156 33 A CA 0.293 52.384 52.037 0.090 0.000 0.701 33 A CB -0.389 18.674 19.000 0.106 0.000 0.816 33 A HN 0.313 nan 8.150 nan 0.000 0.458 34 D N -0.633 119.797 120.400 0.050 0.000 2.487 34 D HA 0.350 4.992 4.640 0.004 0.000 0.243 34 D C 1.295 177.613 176.300 0.029 0.000 1.154 34 D CA 1.757 55.778 54.000 0.035 0.000 0.876 34 D CB 0.251 41.068 40.800 0.027 0.000 1.161 34 D HN 0.535 nan 8.370 nan 0.000 0.478 35 G N 2.474 111.288 108.800 0.024 0.000 2.213 35 G HA2 -0.330 3.632 3.960 0.004 0.000 0.236 35 G HA3 -0.330 3.632 3.960 0.004 0.000 0.236 35 G C 1.145 176.058 174.900 0.022 0.000 0.991 35 G CA 0.882 45.993 45.100 0.020 0.000 0.629 35 G HN 0.718 nan 8.290 nan 0.000 0.517 36 T N -1.541 113.032 114.554 0.032 0.000 3.043 36 T HA 0.388 4.740 4.350 0.004 0.000 0.263 36 T C 2.658 177.371 174.700 0.022 0.000 1.094 36 T CA 1.862 63.984 62.100 0.037 0.000 1.127 36 T CB -0.015 68.890 68.868 0.062 0.000 0.905 36 T HN 2.252 nan 8.240 nan 0.000 0.490 37 G N 1.134 109.942 108.800 0.014 0.000 2.184 37 G HA2 -0.222 3.740 3.960 0.004 0.000 0.264 37 G HA3 -0.222 3.740 3.960 0.004 0.000 0.264 37 G C -0.076 174.813 174.900 -0.018 0.000 0.975 37 G CA 0.445 45.542 45.100 -0.005 0.000 0.642 37 G HN 0.647 nan 8.290 nan 0.000 0.536 38 L N 0.526 121.753 121.223 0.007 0.000 2.331 38 L HA 0.789 5.132 4.340 0.004 0.000 0.275 38 L C 1.025 177.927 176.870 0.053 0.000 1.022 38 L CA -0.685 54.156 54.840 0.001 0.000 0.812 38 L CB 1.780 43.878 42.059 0.065 0.000 1.257 38 L HN 0.271 nan 8.230 nan 0.000 0.435 39 A N 1.337 124.184 122.820 0.044 0.000 2.483 39 A HA 0.028 4.350 4.320 0.004 0.000 0.238 39 A C 1.196 178.844 177.584 0.106 0.000 1.070 39 A CA 0.011 52.085 52.037 0.060 0.000 0.770 39 A CB 0.208 19.231 19.000 0.038 0.000 1.008 39 A HN 0.967 nan 8.150 nan 0.000 0.497 40 E N 1.516 121.759 120.200 0.072 0.000 2.097 40 E HA -0.247 4.105 4.350 0.004 0.000 0.196 40 E C 2.036 178.662 176.600 0.043 0.000 1.000 40 E CA 1.575 58.018 56.400 0.072 0.000 0.804 40 E CB -0.142 29.595 29.700 0.062 0.000 0.740 40 E HN 0.820 nan 8.360 nan 0.000 0.454 41 A N 0.192 123.032 122.820 0.032 0.000 1.930 41 A HA -0.159 4.163 4.320 0.004 0.000 0.217 41 A C 1.916 179.516 177.584 0.027 0.000 1.175 41 A CA 1.067 53.102 52.037 -0.004 0.000 0.627 41 A CB -0.678 18.320 19.000 -0.002 0.000 0.815 41 A HN 0.463 nan 8.150 nan 0.000 0.443 42 F N 0.360 120.292 119.950 -0.030 0.000 2.128 42 F HA -0.095 4.435 4.527 0.005 0.000 0.295 42 F C 2.254 178.048 175.800 -0.011 0.000 1.100 42 F CA 1.833 59.824 58.000 -0.014 0.000 1.260 42 F CB -0.131 38.866 39.000 -0.007 0.000 1.009 42 F HN 0.023 nan 8.300 nan 0.000 0.476 43 V N -0.250 119.757 119.914 0.156 0.000 2.343 43 V HA -0.301 3.821 4.120 0.004 0.000 0.247 43 V C 2.293 178.372 176.094 -0.024 0.000 1.051 43 V CA 2.362 64.712 62.300 0.082 0.000 1.036 43 V CB -1.176 30.731 31.823 0.141 0.000 0.654 43 V HN 0.407 nan 8.190 nan 0.000 0.451 44 T N 0.585 115.108 114.554 -0.052 0.000 2.684 44 T HA -0.203 4.149 4.350 0.004 0.000 0.267 44 T C 2.107 176.682 174.700 -0.208 0.000 1.036 44 T CA 1.747 63.742 62.100 -0.175 0.000 1.148 44 T CB -0.517 68.106 68.868 -0.408 0.000 0.863 44 T HN 0.577 nan 8.240 nan 0.000 0.436 45 A N 1.568 124.250 122.820 -0.229 0.000 1.917 45 A HA 0.020 4.342 4.320 0.004 0.000 0.219 45 A C 2.658 180.097 177.584 -0.241 0.000 1.182 45 A CA 2.118 54.009 52.037 -0.243 0.000 0.633 45 A CB -1.216 17.621 19.000 -0.272 0.000 0.819 45 A HN 0.533 nan 8.150 nan 0.000 0.448 46 A N -0.177 122.463 122.820 -0.300 0.000 1.883 46 A HA -0.088 4.234 4.320 0.004 0.000 0.217 46 A C 2.172 179.697 177.584 -0.098 0.000 1.186 46 A CA 1.577 53.480 52.037 -0.222 0.000 0.624 46 A CB -0.720 18.152 19.000 -0.213 0.000 0.822 46 A HN 0.498 nan 8.150 nan 0.000 0.444 47 L N -0.694 120.500 121.223 -0.048 0.000 2.043 47 L HA -0.171 4.171 4.340 0.004 0.000 0.212 47 L C 1.836 178.708 176.870 0.002 0.000 1.075 47 L CA 1.007 55.858 54.840 0.018 0.000 0.752 47 L CB -0.546 41.580 42.059 0.111 0.000 0.891 47 L HN 0.353 nan 8.230 nan 0.000 0.432 48 L N -0.088 121.111 121.223 -0.040 0.000 2.645 48 L HA 0.159 4.501 4.340 0.004 0.000 0.234 48 L C 1.314 178.151 176.870 -0.055 0.000 1.165 48 L CA 0.400 55.213 54.840 -0.044 0.000 0.944 48 L CB -0.588 41.422 42.059 -0.082 0.000 1.149 48 L HN 0.503 nan 8.230 nan 0.000 0.446 49 G N -0.102 108.663 108.800 -0.060 0.000 2.143 49 G HA2 -0.250 3.712 3.960 0.004 0.000 0.249 49 G HA3 -0.250 3.712 3.960 0.004 0.000 0.249 49 G C 0.766 175.620 174.900 -0.077 0.000 0.981 49 G CA 0.096 45.162 45.100 -0.058 0.000 0.665 49 G HN 0.393 nan 8.290 nan 0.000 0.528 50 Q N -0.894 118.838 119.800 -0.113 0.000 2.217 50 Q HA 0.245 4.587 4.340 0.004 0.000 0.217 50 Q C 0.846 176.750 176.000 -0.160 0.000 0.844 50 Q CA 0.712 56.442 55.803 -0.121 0.000 0.957 50 Q CB 0.815 29.480 28.738 -0.122 0.000 1.127 50 Q HN 0.681 nan 8.270 nan 0.000 0.503 51 Q N -0.565 119.104 119.800 -0.219 0.000 2.511 51 Q HA 0.705 5.047 4.340 0.004 0.000 0.289 51 Q C -1.290 174.606 176.000 -0.173 0.000 1.021 51 Q CA -0.643 54.990 55.803 -0.282 0.000 0.785 51 Q CB 2.137 30.409 28.738 -0.777 0.000 1.472 51 Q HN 0.055 nan 8.270 nan 0.000 0.411 52 A N 1.433 124.217 122.820 -0.060 0.000 2.301 52 A HA 0.702 5.025 4.320 0.004 0.000 0.312 52 A C -0.510 177.131 177.584 0.096 0.000 1.182 52 A CA -0.492 51.557 52.037 0.019 0.000 0.826 52 A CB 0.457 19.490 19.000 0.055 0.000 1.134 52 A HN 0.570 nan 8.150 nan 0.000 0.501 53 L N 3.181 124.452 121.223 0.080 0.000 2.334 53 L HA 0.364 4.707 4.340 0.004 0.000 0.277 53 L C -2.013 174.918 176.870 0.103 0.000 1.075 53 L CA -1.954 52.965 54.840 0.133 0.000 0.804 53 L CB 1.505 43.617 42.059 0.088 0.000 1.174 53 L HN 0.483 nan 8.230 nan 0.000 0.438 54 P HA 0.045 nan 4.420 nan 0.000 0.270 54 P C 0.189 177.518 177.300 0.048 0.000 1.223 54 P CA -0.204 62.933 63.100 0.063 0.000 0.785 54 P CB 0.719 32.447 31.700 0.048 0.000 0.923 55 A N 1.687 124.527 122.820 0.034 0.000 1.873 55 A HA -0.253 4.069 4.320 0.004 0.000 0.218 55 A C 1.757 179.356 177.584 0.026 0.000 1.193 55 A CA 2.219 54.272 52.037 0.027 0.000 0.629 55 A CB -1.486 17.525 19.000 0.019 0.000 0.826 55 A HN 0.512 nan 8.150 nan 0.000 0.447 56 D N -0.265 120.149 120.400 0.024 0.000 2.144 56 D HA -0.018 4.625 4.640 0.004 0.000 0.199 56 D C 2.201 178.518 176.300 0.028 0.000 0.984 56 D CA 1.454 55.467 54.000 0.021 0.000 0.834 56 D CB -0.407 40.403 40.800 0.017 0.000 0.955 56 D HN 0.452 nan 8.370 nan 0.000 0.465 57 A N 1.013 123.856 122.820 0.038 0.000 1.898 57 A HA 0.026 4.348 4.320 0.004 0.000 0.216 57 A C 2.324 179.936 177.584 0.048 0.000 1.181 57 A CA 1.942 54.009 52.037 0.050 0.000 0.620 57 A CB -0.698 18.347 19.000 0.075 0.000 0.819 57 A HN 0.215 nan 8.150 nan 0.000 0.442 58 A N 0.019 122.866 122.820 0.045 0.000 1.883 58 A HA -0.215 4.107 4.320 0.004 0.000 0.217 58 A C 2.262 179.862 177.584 0.028 0.000 1.186 58 A CA 1.695 53.754 52.037 0.036 0.000 0.624 58 A CB -0.518 18.501 19.000 0.032 0.000 0.822 58 A HN 0.547 nan 8.150 nan 0.000 0.444 59 R N -1.371 119.144 120.500 0.024 0.000 2.096 59 R HA -0.090 4.252 4.340 0.004 0.000 0.235 59 R C 2.144 178.455 176.300 0.018 0.000 1.127 59 R CA 1.368 57.479 56.100 0.019 0.000 0.968 59 R CB -0.542 29.768 30.300 0.016 0.000 0.861 59 R HN 0.499 nan 8.270 nan 0.000 0.440 60 L N 0.928 122.164 121.223 0.022 0.000 1.994 60 L HA -0.155 4.187 4.340 0.004 0.000 0.208 60 L C 2.357 179.240 176.870 0.022 0.000 1.071 60 L CA 1.574 56.427 54.840 0.021 0.000 0.745 60 L CB -0.422 41.652 42.059 0.025 0.000 0.892 60 L HN 0.072 nan 8.230 nan 0.000 0.431 61 V N -2.520 117.411 119.914 0.029 0.000 2.515 61 V HA -0.008 4.114 4.120 0.004 0.000 0.250 61 V C 2.326 178.432 176.094 0.020 0.000 1.058 61 V CA 1.542 63.860 62.300 0.029 0.000 1.064 61 V CB -1.947 29.902 31.823 0.043 0.000 0.675 61 V HN 0.428 nan 8.190 nan 0.000 0.461 62 G N 0.227 109.039 108.800 0.019 0.000 2.446 62 G HA2 -0.185 3.777 3.960 0.004 0.000 0.217 62 G HA3 -0.185 3.777 3.960 0.004 0.000 0.217 62 G C 1.738 176.643 174.900 0.008 0.000 1.168 62 G CA 1.411 46.519 45.100 0.013 0.000 0.771 62 G HN 0.906 nan 8.290 nan 0.000 0.551 63 A N 0.758 123.583 122.820 0.008 0.000 1.898 63 A HA 0.039 4.361 4.320 0.004 0.000 0.216 63 A C 2.299 179.884 177.584 0.002 0.000 1.181 63 A CA 1.860 53.900 52.037 0.005 0.000 0.620 63 A CB -0.340 18.664 19.000 0.006 0.000 0.819 63 A HN 0.362 nan 8.150 nan 0.000 0.442 64 K N -0.728 119.674 120.400 0.003 0.000 2.152 64 K HA -0.030 4.292 4.320 0.004 0.000 0.206 64 K C 1.109 177.703 176.600 -0.009 0.000 1.048 64 K CA 1.240 57.525 56.287 -0.003 0.000 0.933 64 K CB -0.237 32.262 32.500 -0.001 0.000 0.721 64 K HN 0.449 nan 8.250 nan 0.000 0.447 65 L N 0.442 121.662 121.223 -0.006 0.000 2.728 65 L HA 0.072 4.414 4.340 0.004 0.000 0.238 65 L C -0.697 176.169 176.870 -0.007 0.000 1.143 65 L CA -0.181 54.652 54.840 -0.011 0.000 0.937 65 L CB 0.271 42.325 42.059 -0.007 0.000 1.225 65 L HN 0.095 nan 8.230 nan 0.000 0.507 66 D N 1.032 121.430 120.400 -0.004 0.000 2.699 66 D HA -0.172 4.470 4.640 0.004 0.000 0.239 66 D C -0.163 176.137 176.300 -0.000 0.000 1.136 66 D CA 0.888 54.886 54.000 -0.002 0.000 0.668 66 D CB -1.270 39.527 40.800 -0.005 0.000 1.060 66 D HN 0.211 nan 8.370 nan 0.000 0.429 67 L N 0.480 121.704 121.223 0.002 0.000 2.418 67 L HA 0.287 4.629 4.340 0.004 0.000 0.265 67 L C 1.318 178.191 176.870 0.004 0.000 1.143 67 L CA -0.799 54.043 54.840 0.004 0.000 0.809 67 L CB 0.600 42.663 42.059 0.007 0.000 1.124 67 L HN 0.019 nan 8.230 nan 0.000 0.456 68 D N 0.078 120.480 120.400 0.004 0.000 2.411 68 D HA 0.028 4.670 4.640 0.004 0.000 0.251 68 D C 0.613 176.916 176.300 0.005 0.000 1.201 68 D CA -0.455 53.547 54.000 0.003 0.000 0.996 68 D CB 0.691 41.492 40.800 0.003 0.000 1.101 68 D HN 0.332 nan 8.370 nan 0.000 0.504 69 E N -0.197 120.005 120.200 0.004 0.000 2.110 69 E HA -0.139 4.213 4.350 0.004 0.000 0.193 69 E C 1.302 177.905 176.600 0.005 0.000 0.988 69 E CA 1.034 57.438 56.400 0.005 0.000 0.804 69 E CB -0.212 29.491 29.700 0.005 0.000 0.745 69 E HN 0.503 nan 8.360 nan 0.000 0.458 70 D N 0.162 120.565 120.400 0.004 0.000 2.144 70 D HA -0.068 4.574 4.640 0.004 0.000 0.199 70 D C 2.015 178.318 176.300 0.005 0.000 0.984 70 D CA 0.890 54.893 54.000 0.004 0.000 0.834 70 D CB -0.190 40.612 40.800 0.003 0.000 0.955 70 D HN -0.014 nan 8.370 nan 0.000 0.465 71 S N 0.080 115.783 115.700 0.005 0.000 2.368 71 S HA -0.049 4.423 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 0.395 58.598 58.200 0.006 0.000 0.988 71 S CB -0.084 63.120 63.200 0.006 0.000 0.838 71 S HN 0.264 nan 8.310 nan 0.000 0.462 72 I N 0.970 121.545 120.570 0.009 0.000 2.226 72 I HA -0.183 3.989 4.170 0.004 0.000 0.245 72 I C 2.267 178.391 176.117 0.012 0.000 1.100 72 I CA 0.845 62.152 61.300 0.012 0.000 1.374 72 I CB -0.258 37.749 38.000 0.012 0.000 1.057 72 I HN 0.232 nan 8.210 nan 0.000 0.413 73 L N 0.522 121.750 121.223 0.010 0.000 2.093 73 L HA -0.156 4.186 4.340 0.004 0.000 0.208 73 L C 2.273 179.148 176.870 0.009 0.000 1.085 73 L CA 1.713 56.559 54.840 0.009 0.000 0.755 73 L CB -0.395 41.669 42.059 0.007 0.000 0.904 73 L HN 0.130 nan 8.230 nan 0.000 0.435 74 L N -1.329 119.898 121.223 0.006 0.000 2.083 74 L HA -0.243 4.099 4.340 0.004 0.000 0.209 74 L C 2.416 179.288 176.870 0.004 0.000 1.083 74 L CA 1.099 55.941 54.840 0.004 0.000 0.752 74 L CB -0.478 41.582 42.059 0.002 0.000 0.899 74 L HN 0.290 nan 8.230 nan 0.000 0.433 75 L N -0.728 120.499 121.223 0.006 0.000 2.265 75 L HA -0.233 4.109 4.340 0.004 0.000 0.215 75 L C 2.284 179.162 176.870 0.012 0.000 1.117 75 L CA 1.087 55.931 54.840 0.007 0.000 0.782 75 L CB -0.312 41.755 42.059 0.013 0.000 0.914 75 L HN 0.394 nan 8.230 nan 0.000 0.441 76 Q N -1.035 118.775 119.800 0.017 0.000 2.425 76 Q HA 0.106 4.448 4.340 0.004 0.000 0.204 76 Q C 0.461 176.473 176.000 0.020 0.000 0.933 76 Q CA 0.072 55.890 55.803 0.024 0.000 0.939 76 Q CB 0.260 29.012 28.738 0.023 0.000 1.044 76 Q HN 0.462 nan 8.270 nan 0.000 0.513 77 M N 1.121 120.727 119.600 0.011 0.000 2.242 77 M HA 0.127 4.609 4.480 0.004 0.000 0.344 77 M C -0.071 176.232 176.300 0.006 0.000 1.140 77 M CA -0.347 54.957 55.300 0.008 0.000 1.160 77 M CB 0.706 33.307 32.600 0.002 0.000 1.491 77 M HN -0.026 nan 8.290 nan 0.000 0.459 78 I N 4.924 125.499 120.570 0.008 0.000 2.517 78 I HA 0.151 4.323 4.170 0.004 0.000 0.285 78 I C -1.821 174.293 176.117 -0.005 0.000 1.106 78 I CA -2.427 58.877 61.300 0.006 0.000 1.402 78 I CB -0.577 37.429 38.000 0.010 0.000 1.399 78 I HN 0.318 nan 8.210 nan 0.000 0.535 79 P HA 0.100 nan 4.420 nan 0.000 0.276 79 P C -0.407 176.881 177.300 -0.020 0.000 1.252 79 P CA -0.734 62.352 63.100 -0.022 0.000 0.802 79 P CB 1.353 33.030 31.700 -0.038 0.000 1.035 80 L N 3.060 124.272 121.223 -0.020 0.000 2.401 80 L HA 0.200 4.542 4.340 0.004 0.000 0.283 80 L C 0.528 177.383 176.870 -0.026 0.000 1.151 80 L CA -0.098 54.730 54.840 -0.020 0.000 0.942 80 L CB -1.140 40.910 42.059 -0.016 0.000 1.283 80 L HN 0.386 nan 8.230 nan 0.000 0.442 81 R N 3.130 123.611 120.500 -0.031 0.000 2.641 81 R HA 0.578 4.920 4.340 0.004 0.000 0.269 81 R C 0.173 176.451 176.300 -0.037 0.000 1.074 81 R CA 0.162 56.238 56.100 -0.040 0.000 1.133 81 R CB 0.677 30.949 30.300 -0.046 0.000 1.029 81 R HN 0.840 nan 8.270 nan 0.000 0.488 82 G N 0.324 109.099 108.800 -0.042 0.000 2.486 82 G HA2 -0.103 3.859 3.960 0.004 0.000 0.220 82 G HA3 -0.103 3.859 3.960 0.004 0.000 0.220 82 G C 0.161 175.040 174.900 -0.035 0.000 1.313 82 G CA -0.435 44.643 45.100 -0.037 0.000 1.187 82 G HN 0.845 nan 8.290 nan 0.000 0.599 83 C N 1.283 120.560 119.300 -0.040 0.000 2.594 83 C HA 0.565 5.027 4.460 0.004 0.000 0.265 83 C C 1.300 176.274 174.990 -0.026 0.000 1.351 83 C CA -0.423 58.573 59.018 -0.036 0.000 1.744 83 C CB -1.214 26.498 27.740 -0.047 0.000 1.890 83 C HN 0.578 nan 8.230 nan 0.000 0.551 84 I N 2.725 123.280 120.570 -0.025 0.000 2.371 84 I HA 0.169 4.341 4.170 0.004 0.000 0.290 84 I C 1.342 177.446 176.117 -0.022 0.000 1.028 84 I CA 0.261 61.548 61.300 -0.022 0.000 1.345 84 I CB 0.868 38.851 38.000 -0.029 0.000 1.407 84 I HN 0.186 nan 8.210 nan 0.000 0.501 85 D N 3.907 124.296 120.400 -0.018 0.000 2.092 85 D HA -0.229 4.413 4.640 0.004 0.000 0.193 85 D C 0.627 176.915 176.300 -0.020 0.000 0.994 85 D CA 1.667 55.657 54.000 -0.016 0.000 0.828 85 D CB 0.267 41.060 40.800 -0.011 0.000 0.963 85 D HN 0.558 nan 8.370 nan 0.000 0.450 86 D N -1.468 118.916 120.400 -0.027 0.000 2.735 86 D HA 0.238 4.880 4.640 0.004 0.000 0.291 86 D C 0.024 176.297 176.300 -0.046 0.000 1.205 86 D CA -0.297 53.685 54.000 -0.029 0.000 0.777 86 D CB -0.106 40.680 40.800 -0.024 0.000 1.234 86 D HN 0.179 nan 8.370 nan 0.000 0.520 87 R N -0.246 120.225 120.500 -0.049 0.000 1.680 87 R HA -0.200 4.142 4.340 0.004 0.000 0.092 87 R C 0.013 176.227 176.300 -0.144 0.000 0.930 87 R CA 1.269 57.330 56.100 -0.065 0.000 1.943 87 R CB -1.371 28.902 30.300 -0.045 0.000 0.490 87 R HN 0.298 nan 8.270 nan 0.000 0.707 88 I N 2.876 123.335 120.570 -0.184 0.000 2.362 88 I HA 0.342 4.514 4.170 0.004 0.000 0.289 88 I C -2.131 173.891 176.117 -0.159 0.000 0.994 88 I CA -3.098 57.992 61.300 -0.350 0.000 1.158 88 I CB 0.854 38.672 38.000 -0.305 0.000 1.315 88 I HN -0.061 nan 8.210 nan 0.000 0.451 89 P HA 0.163 nan 4.420 nan 0.000 0.268 89 P C 0.975 178.327 177.300 0.087 0.000 1.205 89 P CA -0.032 63.086 63.100 0.031 0.000 0.771 89 P CB 0.559 32.317 31.700 0.096 0.000 0.858 90 T N -2.029 112.550 114.554 0.042 0.000 3.009 90 T HA -0.006 4.346 4.350 0.004 0.000 0.258 90 T C 0.545 175.268 174.700 0.037 0.000 1.063 90 T CA 0.220 62.330 62.100 0.015 0.000 1.139 90 T CB -0.622 68.242 68.868 -0.007 0.000 0.890 90 T HN 0.326 nan 8.240 nan 0.000 0.471 91 D N 2.999 123.441 120.400 0.070 0.000 2.417 91 D HA 0.198 4.840 4.640 0.004 0.000 0.250 91 D C -1.584 174.792 176.300 0.126 0.000 1.166 91 D CA -1.955 52.093 54.000 0.079 0.000 0.881 91 D CB 1.386 42.233 40.800 0.079 0.000 1.164 91 D HN -0.004 nan 8.370 nan 0.000 0.467 92 P HA -0.142 nan 4.420 nan 0.000 0.215 92 P C 1.078 178.468 177.300 0.150 0.000 1.153 92 P CA 1.293 64.464 63.100 0.118 0.000 0.853 92 P CB 0.150 31.885 31.700 0.059 0.000 0.788 93 T N -0.933 113.699 114.554 0.130 0.000 2.708 93 T HA -0.127 4.225 4.350 0.004 0.000 0.266 93 T C 1.799 176.647 174.700 0.247 0.000 1.037 93 T CA 1.472 63.663 62.100 0.153 0.000 1.146 93 T CB -0.764 68.191 68.868 0.146 0.000 0.865 93 T HN 0.106 nan 8.240 nan 0.000 0.435 94 M N -0.312 119.432 119.600 0.240 0.000 2.175 94 M HA -0.004 4.478 4.480 0.004 0.000 0.264 94 M C 2.198 178.670 176.300 0.287 0.000 1.063 94 M CA 1.412 56.886 55.300 0.290 0.000 1.119 94 M CB -0.480 32.222 32.600 0.169 0.000 1.377 94 M HN 0.213 nan 8.290 nan 0.000 0.415 95 Y N 1.509 121.893 120.300 0.140 0.000 2.165 95 Y HA -0.244 4.304 4.550 -0.003 0.000 0.286 95 Y C 2.397 178.376 175.900 0.131 0.000 1.155 95 Y CA 1.652 59.833 58.100 0.135 0.000 1.164 95 Y CB -0.088 38.419 38.460 0.078 0.000 0.978 95 Y HN 0.050 nan 8.280 nan 0.000 0.513 96 R N -0.216 120.304 120.500 0.032 0.000 2.117 96 R HA -0.209 4.133 4.340 0.004 0.000 0.243 96 R C 2.104 178.204 176.300 -0.333 0.000 1.143 96 R CA 1.766 57.757 56.100 -0.181 0.000 0.968 96 R CB -1.582 28.536 30.300 -0.304 0.000 0.863 96 R HN 0.453 nan 8.270 nan 0.000 0.444 97 F N -0.839 119.098 119.950 -0.021 0.000 2.186 97 F HA -0.177 4.350 4.527 0.001 0.000 0.299 97 F C 2.384 178.145 175.800 -0.065 0.000 1.090 97 F CA 1.023 59.009 58.000 -0.024 0.000 1.307 97 F CB -0.708 38.295 39.000 0.005 0.000 1.019 97 F HN 0.010 nan 8.300 nan 0.000 0.489 98 Y N 1.155 121.393 120.300 -0.104 0.000 2.181 98 Y HA -0.238 4.316 4.550 0.007 0.000 0.288 98 Y C 2.452 178.167 175.900 -0.309 0.000 1.146 98 Y CA 1.944 59.902 58.100 -0.237 0.000 1.164 98 Y CB -0.566 37.669 38.460 -0.375 0.000 0.982 98 Y HN 0.168 nan 8.280 nan 0.000 0.515 99 E N -0.148 119.770 120.200 -0.471 0.000 2.110 99 E HA -0.250 4.102 4.350 0.004 0.000 0.193 99 E C 2.089 178.568 176.600 -0.203 0.000 0.988 99 E CA 1.656 57.855 56.400 -0.336 0.000 0.804 99 E CB -0.222 29.398 29.700 -0.135 0.000 0.745 99 E HN 0.579 nan 8.360 nan 0.000 0.458 100 M N 0.306 119.831 119.600 -0.125 0.000 2.149 100 M HA -0.208 4.275 4.480 0.004 0.000 0.261 100 M C 2.240 178.546 176.300 0.010 0.000 1.064 100 M CA 1.333 56.642 55.300 0.015 0.000 1.102 100 M CB -0.213 32.412 32.600 0.041 0.000 1.369 100 M HN 0.213 nan 8.290 nan 0.000 0.408 101 L N -0.661 120.491 121.223 -0.119 0.000 2.056 101 L HA -0.188 4.154 4.340 0.004 0.000 0.207 101 L C 2.711 179.438 176.870 -0.237 0.000 1.078 101 L CA 0.966 55.708 54.840 -0.163 0.000 0.749 101 L CB -0.863 41.064 42.059 -0.220 0.000 0.901 101 L HN 0.361 nan 8.230 nan 0.000 0.433 102 Q N -0.242 119.330 119.800 -0.380 0.000 2.170 102 Q HA -0.130 4.212 4.340 0.004 0.000 0.203 102 Q C 2.311 178.195 176.000 -0.193 0.000 0.976 102 Q CA 1.308 56.934 55.803 -0.295 0.000 0.858 102 Q CB -0.090 28.472 28.738 -0.294 0.000 0.907 102 Q HN 0.421 nan 8.270 nan 0.000 0.433 103 V N -1.214 118.583 119.914 -0.196 0.000 2.426 103 V HA -0.144 3.978 4.120 0.004 0.000 0.242 103 V C 1.232 177.076 176.094 -0.418 0.000 1.036 103 V CA 1.296 63.409 62.300 -0.311 0.000 1.044 103 V CB -0.366 31.236 31.823 -0.369 0.000 0.688 103 V HN 0.253 nan 8.190 nan 0.000 0.462 104 Y N 0.541 120.799 120.300 -0.070 0.000 2.467 104 Y HA 0.363 4.915 4.550 0.003 0.000 0.250 104 Y C 2.225 178.092 175.900 -0.055 0.000 1.155 104 Y CA 0.318 58.388 58.100 -0.051 0.000 1.249 104 Y CB -0.045 38.392 38.460 -0.039 0.000 1.146 104 Y HN 0.216 nan 8.280 nan 0.000 0.524 105 G N 0.511 109.326 108.800 0.025 0.000 2.446 105 G HA2 -0.342 3.620 3.960 0.004 0.000 0.217 105 G HA3 -0.342 3.620 3.960 0.004 0.000 0.217 105 G C 1.813 176.713 174.900 -0.000 0.000 1.168 105 G CA 1.937 47.034 45.100 -0.004 0.000 0.771 105 G HN 0.424 nan 8.290 nan 0.000 0.551 106 T N -1.805 112.745 114.554 -0.007 0.000 2.867 106 T HA -0.071 4.281 4.350 0.004 0.000 0.268 106 T C 2.295 177.006 174.700 0.019 0.000 1.057 106 T CA 1.965 64.066 62.100 0.002 0.000 1.136 106 T CB -0.626 68.240 68.868 -0.004 0.000 0.874 106 T HN 0.173 nan 8.240 nan 0.000 0.466 107 T N 2.277 116.859 114.554 0.047 0.000 2.777 107 T HA 0.152 4.504 4.350 0.004 0.000 0.266 107 T C 1.873 176.607 174.700 0.057 0.000 1.040 107 T CA 0.961 63.109 62.100 0.081 0.000 1.141 107 T CB -0.460 68.519 68.868 0.186 0.000 0.868 107 T HN 0.287 nan 8.240 nan 0.000 0.444 108 L N 0.759 122.013 121.223 0.051 0.000 2.046 108 L HA -0.095 4.247 4.340 0.004 0.000 0.208 108 L C 2.685 179.517 176.870 -0.062 0.000 1.077 108 L CA 1.354 56.197 54.840 0.006 0.000 0.747 108 L CB -0.450 41.614 42.059 0.008 0.000 0.896 108 L HN 0.228 nan 8.230 nan 0.000 0.432 109 K N 0.505 120.854 120.400 -0.085 0.000 1.991 109 K HA -0.233 4.089 4.320 0.004 0.000 0.212 109 K C 2.159 178.590 176.600 -0.281 0.000 1.049 109 K CA 1.619 57.775 56.287 -0.217 0.000 0.932 109 K CB -0.197 32.242 32.500 -0.101 0.000 0.717 109 K HN 0.236 nan 8.250 nan 0.000 0.441 110 A N 1.456 124.239 122.820 -0.061 0.000 1.892 110 A HA -0.166 4.156 4.320 0.004 0.000 0.218 110 A C 2.198 179.800 177.584 0.031 0.000 1.188 110 A CA 1.719 53.776 52.037 0.032 0.000 0.631 110 A CB -0.715 18.316 19.000 0.052 0.000 0.822 110 A HN 0.385 nan 8.150 nan 0.000 0.447 111 L N -0.789 120.442 121.223 0.014 0.000 2.156 111 L HA -0.099 4.243 4.340 0.004 0.000 0.208 111 L C 2.489 179.406 176.870 0.078 0.000 1.095 111 L CA 0.641 55.505 54.840 0.041 0.000 0.770 111 L CB -0.529 41.555 42.059 0.042 0.000 0.914 111 L HN 0.239 nan 8.230 nan 0.000 0.439 112 V N -0.493 119.437 119.914 0.026 0.000 2.295 112 V HA -0.303 3.819 4.120 0.004 0.000 0.246 112 V C 2.579 178.766 176.094 0.154 0.000 1.049 112 V CA 1.714 64.071 62.300 0.094 0.000 1.024 112 V CB -0.747 31.006 31.823 -0.117 0.000 0.648 112 V HN 0.443 nan 8.190 nan 0.000 0.447 113 H N -0.093 119.047 119.070 0.116 0.000 2.353 113 H HA -0.166 4.391 4.556 0.003 0.000 0.300 113 H C 2.330 177.690 175.328 0.054 0.000 1.090 113 H CA 1.962 58.065 56.048 0.092 0.000 1.327 113 H CB -0.248 29.557 29.762 0.073 0.000 1.383 113 H HN 0.587 nan 8.280 nan 0.000 0.508 114 E N 1.044 121.336 120.200 0.154 0.000 2.072 114 E HA -0.128 4.224 4.350 0.004 0.000 0.191 114 E C 1.777 178.362 176.600 -0.025 0.000 0.985 114 E CA 1.054 57.489 56.400 0.058 0.000 0.801 114 E CB 0.206 29.928 29.700 0.037 0.000 0.750 114 E HN 0.351 nan 8.360 nan 0.000 0.452 115 K N -1.245 119.118 120.400 -0.061 0.000 2.186 115 K HA 0.014 4.336 4.320 0.004 0.000 0.202 115 K C 1.341 177.572 176.600 -0.614 0.000 1.052 115 K CA 0.876 56.966 56.287 -0.328 0.000 0.965 115 K CB 0.208 32.459 32.500 -0.415 0.000 0.746 115 K HN 0.142 nan 8.250 nan 0.000 0.457 116 F N -0.768 119.018 119.950 -0.272 0.000 2.537 116 F HA 0.298 4.828 4.527 0.005 0.000 0.275 116 F C 1.096 176.632 175.800 -0.441 0.000 0.947 116 F CA 0.275 57.909 58.000 -0.611 0.000 1.238 116 F CB 0.905 39.174 39.000 -1.218 0.000 1.071 116 F HN 0.078 nan 8.300 nan 0.000 0.749 117 G N -0.058 108.778 108.800 0.059 0.000 2.334 117 G HA2 0.013 3.975 3.960 0.004 0.000 0.315 117 G HA3 0.013 3.975 3.960 0.004 0.000 0.315 117 G C -1.957 173.184 174.900 0.401 0.000 1.284 117 G CA -0.953 44.285 45.100 0.229 0.000 0.985 117 G HN -0.013 nan 8.290 nan 0.000 0.504 118 D N 0.729 121.287 120.400 0.264 0.000 2.358 118 D HA 0.574 5.216 4.640 0.004 0.000 0.258 118 D C 0.815 177.295 176.300 0.301 0.000 1.223 118 D CA 2.178 56.272 54.000 0.158 0.000 0.886 118 D CB 0.468 41.265 40.800 -0.005 0.000 1.120 118 D HN 1.639 nan 8.370 nan 0.000 0.482 119 G N 2.061 111.082 108.800 0.368 0.000 2.398 119 G HA2 0.341 4.304 3.960 0.004 0.000 0.251 119 G HA3 0.341 4.304 3.960 0.004 0.000 0.251 119 G C -1.286 173.761 174.900 0.245 0.000 1.277 119 G CA -0.155 45.079 45.100 0.224 0.000 0.927 119 G HN 0.732 nan 8.290 nan 0.000 0.477 120 I N -1.950 118.685 120.570 0.109 0.000 2.969 120 I HA 0.831 5.003 4.170 0.004 0.000 0.307 120 I C -0.847 175.288 176.117 0.030 0.000 1.149 120 I CA -1.532 59.800 61.300 0.054 0.000 1.008 120 I CB 1.998 39.999 38.000 0.003 0.000 1.232 120 I HN 0.476 nan 8.210 nan 0.000 0.435 121 I N 2.449 123.002 120.570 -0.029 0.000 2.336 121 I HA 0.345 4.517 4.170 0.004 0.000 0.292 121 I C 0.547 176.640 176.117 -0.039 0.000 0.991 121 I CA -0.242 61.025 61.300 -0.055 0.000 1.227 121 I CB 1.010 38.947 38.000 -0.104 0.000 1.366 121 I HN 0.770 nan 8.210 nan 0.000 0.466 122 S N 4.066 119.760 115.700 -0.010 0.000 2.549 122 S HA 0.397 4.869 4.470 0.004 0.000 0.279 122 S C 1.012 175.578 174.600 -0.058 0.000 1.321 122 S CA -0.131 58.058 58.200 -0.018 0.000 1.054 122 S CB 0.903 64.116 63.200 0.022 0.000 0.899 122 S HN 0.745 nan 8.310 nan 0.000 0.497 123 A N 5.061 127.754 122.820 -0.213 0.000 2.275 123 A HA 0.259 4.581 4.320 0.004 0.000 0.212 123 A C 1.338 178.797 177.584 -0.208 0.000 1.201 123 A CA 0.089 51.823 52.037 -0.505 0.000 0.843 123 A CB -0.154 18.583 19.000 -0.438 0.000 0.873 123 A HN 0.780 nan 8.150 nan 0.000 0.492 124 I N -0.959 119.600 120.570 -0.018 0.000 3.300 124 I HA 0.073 4.245 4.170 0.004 0.000 0.279 124 I C 0.326 176.517 176.117 0.122 0.000 1.172 124 I CA 0.542 61.874 61.300 0.052 0.000 1.431 124 I CB -0.715 37.292 38.000 0.013 0.000 1.240 124 I HN 0.265 nan 8.210 nan 0.000 0.453 125 N N 1.993 120.761 118.700 0.113 0.000 2.767 125 N HA 0.171 4.913 4.740 0.004 0.000 0.238 125 N C -1.535 174.096 175.510 0.202 0.000 1.083 125 N CA -0.041 53.078 53.050 0.115 0.000 0.964 125 N CB -0.002 38.523 38.487 0.062 0.000 1.252 125 N HN 0.012 nan 8.380 nan 0.000 0.512 126 F N 2.300 122.253 119.950 0.005 0.000 2.650 126 F HA 0.401 4.932 4.527 0.006 0.000 0.310 126 F C -1.590 174.218 175.800 0.014 0.000 1.112 126 F CA -0.867 57.136 58.000 0.005 0.000 0.986 126 F CB 1.200 40.202 39.000 0.002 0.000 1.285 126 F HN 0.297 nan 8.300 nan 0.000 0.440 127 K N 6.506 126.427 120.400 -0.798 0.000 2.469 127 K HA 0.739 5.061 4.320 0.004 0.000 0.254 127 K C -2.608 173.389 176.600 -1.004 0.000 0.939 127 K CA -0.935 54.952 56.287 -0.666 0.000 0.812 127 K CB 2.510 34.836 32.500 -0.290 0.000 1.301 127 K HN 0.708 nan 8.250 nan 0.000 0.433 128 L N 3.706 124.614 121.223 -0.525 0.000 2.386 128 L HA 0.565 4.907 4.340 0.004 0.000 0.271 128 L C -1.672 175.108 176.870 -0.150 0.000 0.993 128 L CA -0.016 54.638 54.840 -0.311 0.000 0.819 128 L CB 1.669 43.683 42.059 -0.075 0.000 1.294 128 L HN 1.133 nan 8.230 nan 0.000 0.414 129 D N 3.679 124.013 120.400 -0.110 0.000 2.661 129 D HA 0.433 5.075 4.640 0.004 0.000 0.228 129 D C -1.609 174.671 176.300 -0.033 0.000 1.183 129 D CA -0.382 53.582 54.000 -0.060 0.000 0.844 129 D CB 2.775 43.544 40.800 -0.052 0.000 1.555 129 D HN 0.236 nan 8.370 nan 0.000 0.453 130 V N 1.251 121.156 119.914 -0.015 0.000 2.407 130 V HA 0.384 4.506 4.120 0.004 0.000 0.291 130 V C -0.130 175.972 176.094 0.013 0.000 1.018 130 V CA -0.671 61.633 62.300 0.007 0.000 0.842 130 V CB 1.477 33.305 31.823 0.009 0.000 0.996 130 V HN 0.426 nan 8.190 nan 0.000 0.426 131 K N 3.562 123.973 120.400 0.019 0.000 2.259 131 K HA 0.548 4.871 4.320 0.004 0.000 0.252 131 K C -0.682 175.933 176.600 0.025 0.000 0.936 131 K CA -0.916 55.382 56.287 0.018 0.000 0.810 131 K CB 2.901 35.407 32.500 0.011 0.000 1.143 131 K HN 0.516 nan 8.250 nan 0.000 0.427 132 K N 2.504 122.918 120.400 0.025 0.000 2.183 132 K HA 0.327 4.649 4.320 0.004 0.000 0.274 132 K C -0.787 175.825 176.600 0.019 0.000 1.009 132 K CA -0.542 55.761 56.287 0.026 0.000 0.888 132 K CB 1.130 33.647 32.500 0.028 0.000 1.078 132 K HN 0.503 nan 8.250 nan 0.000 0.459 133 V N 0.594 120.519 119.914 0.018 0.000 2.709 133 V HA 0.704 4.826 4.120 0.004 0.000 0.308 133 V C -0.358 175.744 176.094 0.013 0.000 1.062 133 V CA -1.037 61.271 62.300 0.014 0.000 0.901 133 V CB 1.311 33.140 31.823 0.011 0.000 1.003 133 V HN 0.889 nan 8.190 nan 0.000 0.425 134 A N 2.761 125.588 122.820 0.011 0.000 2.511 134 A HA 0.364 4.686 4.320 0.004 0.000 0.242 134 A C 0.197 177.786 177.584 0.009 0.000 1.069 134 A CA 0.191 52.234 52.037 0.010 0.000 0.763 134 A CB 0.044 19.049 19.000 0.009 0.000 1.001 134 A HN 1.037 nan 8.150 nan 0.000 0.498 135 D N 3.007 123.412 120.400 0.009 0.000 2.277 135 D HA 0.242 4.884 4.640 0.004 0.000 0.249 135 D C -1.284 175.019 176.300 0.006 0.000 1.134 135 D CA -1.696 52.309 54.000 0.008 0.000 0.863 135 D CB 1.293 42.098 40.800 0.008 0.000 1.143 135 D HN 0.257 nan 8.370 nan 0.000 0.458 136 P HA -0.118 nan 4.420 nan 0.000 0.219 136 P C 0.416 177.719 177.300 0.005 0.000 1.146 136 P CA 0.959 64.061 63.100 0.005 0.000 0.808 136 P CB 0.385 32.087 31.700 0.004 0.000 0.779 137 E N -0.339 119.864 120.200 0.005 0.000 2.502 137 E HA 0.300 4.652 4.350 0.004 0.000 0.194 137 E C 0.729 177.332 176.600 0.006 0.000 1.062 137 E CA 0.129 56.532 56.400 0.005 0.000 0.867 137 E CB -0.140 29.563 29.700 0.005 0.000 0.888 137 E HN 0.241 nan 8.360 nan 0.000 0.510 138 G N -0.145 108.659 108.800 0.006 0.000 2.640 138 G HA2 0.244 4.206 3.960 0.004 0.000 0.686 138 G HA3 0.244 4.206 3.960 0.004 0.000 0.686 138 G C 0.190 175.095 174.900 0.008 0.000 1.229 138 G CA -0.646 44.458 45.100 0.007 0.000 0.796 138 G HN 0.539 nan 8.290 nan 0.000 0.654 139 G N 0.502 109.307 108.800 0.009 0.000 2.593 139 G HA2 0.253 4.215 3.960 0.004 0.000 0.237 139 G HA3 0.253 4.215 3.960 0.004 0.000 0.237 139 G C -0.219 174.688 174.900 0.012 0.000 1.312 139 G CA 0.785 45.891 45.100 0.011 0.000 0.896 139 G HN 1.580 nan 8.290 nan 0.000 0.574 140 E N -0.231 119.977 120.200 0.014 0.000 2.343 140 E HA 0.667 5.019 4.350 0.004 0.000 0.270 140 E C -0.060 176.550 176.600 0.017 0.000 0.895 140 E CA -0.860 55.550 56.400 0.016 0.000 0.767 140 E CB 1.871 31.583 29.700 0.020 0.000 1.248 140 E HN 0.603 nan 8.360 nan 0.000 0.440 141 R N 0.560 121.070 120.500 0.018 0.000 2.803 141 R HA 0.749 5.091 4.340 0.004 0.000 0.276 141 R C -1.107 175.210 176.300 0.028 0.000 0.978 141 R CA -1.105 55.007 56.100 0.019 0.000 0.939 141 R CB 1.908 32.216 30.300 0.014 0.000 1.179 141 R HN 0.462 nan 8.270 nan 0.000 0.472 142 A N 1.849 124.691 122.820 0.037 0.000 2.276 142 A HA 0.480 4.802 4.320 0.004 0.000 0.316 142 A C -0.423 177.190 177.584 0.049 0.000 1.229 142 A CA -0.608 51.461 52.037 0.053 0.000 0.851 142 A CB 0.995 20.047 19.000 0.087 0.000 1.165 142 A HN 0.399 nan 8.150 nan 0.000 0.513 143 V N 4.924 124.862 119.914 0.040 0.000 2.311 143 V HA 0.298 4.420 4.120 0.004 0.000 0.275 143 V C -0.286 175.830 176.094 0.037 0.000 1.022 143 V CA 0.019 62.338 62.300 0.032 0.000 0.830 143 V CB 0.541 32.373 31.823 0.016 0.000 1.012 143 V HN 0.724 nan 8.190 nan 0.000 0.452 144 I N 4.158 124.761 120.570 0.055 0.000 2.339 144 I HA 0.378 4.551 4.170 0.004 0.000 0.290 144 I C 0.218 176.353 176.117 0.030 0.000 0.994 144 I CA -0.066 61.266 61.300 0.053 0.000 1.191 144 I CB 1.810 39.878 38.000 0.114 0.000 1.343 144 I HN 0.450 nan 8.210 nan 0.000 0.458 145 T N 7.544 122.094 114.554 -0.007 0.000 2.758 145 T HA 0.522 4.875 4.350 0.004 0.000 0.285 145 T C -0.122 174.539 174.700 -0.064 0.000 0.981 145 T CA -0.455 61.628 62.100 -0.028 0.000 0.965 145 T CB 0.644 69.483 68.868 -0.047 0.000 0.927 145 T HN 0.280 nan 8.240 nan 0.000 0.448 146 L N 3.769 124.985 121.223 -0.013 0.000 2.265 146 L HA 0.516 4.858 4.340 0.004 0.000 0.289 146 L C -0.059 176.789 176.870 -0.036 0.000 1.033 146 L CA -0.790 54.066 54.840 0.027 0.000 0.814 146 L CB 0.781 42.994 42.059 0.258 0.000 1.203 146 L HN 0.516 nan 8.230 nan 0.000 0.423 147 D N 3.152 123.388 120.400 -0.274 0.000 2.462 147 D HA 0.559 5.201 4.640 0.004 0.000 0.245 147 D C -0.358 175.894 176.300 -0.080 0.000 1.122 147 D CA -0.157 53.752 54.000 -0.151 0.000 0.864 147 D CB 1.796 42.486 40.800 -0.184 0.000 1.098 147 D HN 0.592 nan 8.370 nan 0.000 0.541 148 G N 2.105 110.976 108.800 0.117 0.000 2.563 148 G HA2 0.434 4.396 3.960 0.004 0.000 0.302 148 G HA3 0.434 4.396 3.960 0.004 0.000 0.302 148 G C -0.738 174.216 174.900 0.090 0.000 1.301 148 G CA -0.918 44.308 45.100 0.209 0.000 0.965 148 G HN 0.340 nan 8.290 nan 0.000 0.480 149 K N 0.490 120.943 120.400 0.087 0.000 2.412 149 K HA 0.180 4.502 4.320 0.004 0.000 0.281 149 K C -0.571 176.056 176.600 0.046 0.000 1.027 149 K CA -0.431 55.895 56.287 0.064 0.000 0.989 149 K CB 0.170 32.698 32.500 0.047 0.000 0.935 149 K HN 0.441 nan 8.250 nan 0.000 0.475 150 Y N 2.945 123.201 120.300 -0.073 0.000 2.436 150 Y HA 0.385 4.936 4.550 0.003 0.000 0.336 150 Y C 0.200 176.089 175.900 -0.019 0.000 1.049 150 Y CA -0.241 57.788 58.100 -0.117 0.000 1.294 150 Y CB 0.616 39.019 38.460 -0.094 0.000 1.179 150 Y HN 0.642 nan 8.280 nan 0.000 0.520 151 G N 8.620 117.096 108.800 -0.540 0.000 2.588 151 G HA2 0.455 4.417 3.960 0.004 0.000 0.312 151 G HA3 0.455 4.417 3.960 0.004 0.000 0.312 151 G C -3.151 171.310 174.900 -0.733 0.000 1.257 151 G CA -1.693 43.094 45.100 -0.521 0.000 0.994 151 G HN 0.528 nan 8.290 nan 0.000 0.498 152 P HA 0.236 nan 4.420 nan 0.000 0.278 152 P C 0.180 177.399 177.300 -0.134 0.000 1.238 152 P CA -0.119 62.719 63.100 -0.437 0.000 0.794 152 P CB 1.428 32.997 31.700 -0.218 0.000 0.955 153 T N 0.495 115.039 114.554 -0.017 0.000 2.733 153 T HA 0.449 4.801 4.350 0.004 0.000 0.294 153 T C -0.247 174.484 174.700 0.050 0.000 0.956 153 T CA -0.652 61.464 62.100 0.028 0.000 0.987 153 T CB 0.082 68.979 68.868 0.049 0.000 0.920 153 T HN 0.231 nan 8.240 nan 0.000 0.470 154 K N 4.068 124.503 120.400 0.060 0.000 2.203 154 K HA 0.624 4.946 4.320 0.004 0.000 0.251 154 K C -2.310 174.348 176.600 0.096 0.000 0.944 154 K CA -1.976 54.352 56.287 0.068 0.000 0.829 154 K CB 0.958 33.495 32.500 0.062 0.000 1.125 154 K HN 0.468 nan 8.250 nan 0.000 0.430 155 P HA 0.049 nan 4.420 nan 0.000 0.270 155 P C -0.952 176.416 177.300 0.114 0.000 1.227 155 P CA -0.178 62.921 63.100 -0.002 0.000 0.788 155 P CB 0.254 31.916 31.700 -0.062 0.000 0.926 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 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