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 2ivq_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.746 125.321 120.570 0.007 0.000 2.752 2 I HA 0.099 4.271 4.170 0.003 0.000 0.289 2 I C -0.630 175.491 176.117 0.007 0.000 1.197 2 I CA 0.651 61.957 61.300 0.009 0.000 1.432 2 I CB 0.248 38.254 38.000 0.010 0.000 1.359 2 I HN 0.581 nan 8.210 nan 0.000 0.571 3 Q N 6.176 125.981 119.800 0.009 0.000 2.345 3 Q HA 0.528 4.870 4.340 0.003 0.000 0.268 3 Q C -0.890 175.114 176.000 0.006 0.000 1.054 3 Q CA -0.693 55.114 55.803 0.006 0.000 0.835 3 Q CB 2.104 30.846 28.738 0.006 0.000 1.339 3 Q HN 0.747 nan 8.270 nan 0.000 0.447 4 S N 0.848 116.550 115.700 0.003 0.000 2.569 4 S HA 0.615 5.087 4.470 0.003 0.000 0.280 4 S C -0.561 174.038 174.600 -0.001 0.000 1.111 4 S CA -0.899 57.302 58.200 0.002 0.000 0.887 4 S CB 2.301 65.502 63.200 0.001 0.000 1.095 4 S HN 0.363 nan 8.310 nan 0.000 0.476 5 Q N 0.858 120.656 119.800 -0.003 0.000 2.205 5 Q HA 0.522 4.864 4.340 0.003 0.000 0.249 5 Q C 0.608 176.605 176.000 -0.006 0.000 0.948 5 Q CA -0.523 55.277 55.803 -0.004 0.000 0.895 5 Q CB 1.767 30.502 28.738 -0.006 0.000 1.249 5 Q HN 0.936 nan 8.270 nan 0.000 0.458 6 I N -2.577 117.990 120.570 -0.006 0.000 4.526 6 I HA 0.340 4.512 4.170 0.003 0.000 0.330 6 I C 0.106 176.219 176.117 -0.007 0.000 1.323 6 I CA -0.201 61.094 61.300 -0.007 0.000 1.218 6 I CB 0.728 38.725 38.000 -0.006 0.000 1.233 6 I HN 0.232 nan 8.210 nan 0.000 0.430 7 N N 2.423 121.118 118.700 -0.007 0.000 2.524 7 N HA 0.267 5.009 4.740 0.003 0.000 0.261 7 N C 0.980 176.485 175.510 -0.009 0.000 0.998 7 N CA -0.749 52.297 53.050 -0.007 0.000 0.915 7 N CB 1.272 39.756 38.487 -0.006 0.000 1.187 7 N HN 0.318 nan 8.380 nan 0.000 0.507 8 R N 2.669 123.162 120.500 -0.011 0.000 2.211 8 R HA -0.087 4.255 4.340 0.003 0.000 0.240 8 R C 0.261 176.555 176.300 -0.010 0.000 1.144 8 R CA 1.074 57.166 56.100 -0.013 0.000 0.992 8 R CB -0.288 30.003 30.300 -0.016 0.000 0.869 8 R HN 0.345 nan 8.270 nan 0.000 0.462 9 N N 0.973 119.668 118.700 -0.008 0.000 2.309 9 N HA -0.080 4.662 4.740 0.003 0.000 0.182 9 N C 1.541 177.049 175.510 -0.004 0.000 1.018 9 N CA 0.921 53.968 53.050 -0.006 0.000 0.876 9 N CB -0.065 38.420 38.487 -0.005 0.000 0.972 9 N HN 0.233 nan 8.380 nan 0.000 0.434 10 I N 1.158 121.725 120.570 -0.005 0.000 2.163 10 I HA -0.135 4.037 4.170 0.003 0.000 0.240 10 I C 2.125 178.240 176.117 -0.003 0.000 1.081 10 I CA 1.048 62.346 61.300 -0.003 0.000 1.353 10 I CB -0.817 37.181 38.000 -0.003 0.000 1.054 10 I HN 0.064 nan 8.210 nan 0.000 0.407 11 R N 0.417 120.913 120.500 -0.006 0.000 2.189 11 R HA 0.013 4.355 4.340 0.003 0.000 0.218 11 R C 2.231 178.528 176.300 -0.005 0.000 1.074 11 R CA 0.660 56.756 56.100 -0.007 0.000 0.991 11 R CB -0.458 29.834 30.300 -0.012 0.000 0.883 11 R HN 0.399 nan 8.270 nan 0.000 0.457 12 L N 0.354 121.573 121.223 -0.006 0.000 2.131 12 L HA -0.124 4.218 4.340 0.003 0.000 0.206 12 L C 1.639 178.510 176.870 0.002 0.000 1.087 12 L CA 0.987 55.825 54.840 -0.003 0.000 0.767 12 L CB -0.316 41.739 42.059 -0.006 0.000 0.917 12 L HN 0.014 nan 8.230 nan 0.000 0.441 13 D N 0.062 120.463 120.400 0.002 0.000 2.144 13 D HA -0.156 4.486 4.640 0.003 0.000 0.200 13 D C 2.043 178.346 176.300 0.006 0.000 0.978 13 D CA 0.942 54.944 54.000 0.004 0.000 0.833 13 D CB 0.041 40.842 40.800 0.002 0.000 0.961 13 D HN 0.126 nan 8.370 nan 0.000 0.470 14 L N 1.055 122.282 121.223 0.006 0.000 2.056 14 L HA -0.010 4.332 4.340 0.003 0.000 0.207 14 L C 2.131 179.009 176.870 0.014 0.000 1.078 14 L CA 1.657 56.502 54.840 0.008 0.000 0.749 14 L CB -0.892 41.171 42.059 0.006 0.000 0.901 14 L HN -0.043 nan 8.230 nan 0.000 0.433 15 A N -0.526 122.304 122.820 0.015 0.000 1.917 15 A HA -0.275 4.047 4.320 0.003 0.000 0.219 15 A C 2.003 179.607 177.584 0.033 0.000 1.182 15 A CA 2.162 54.216 52.037 0.029 0.000 0.633 15 A CB -0.950 18.064 19.000 0.023 0.000 0.819 15 A HN 0.573 nan 8.150 nan 0.000 0.448 16 D N -0.193 120.221 120.400 0.023 0.000 2.144 16 D HA -0.018 4.624 4.640 0.003 0.000 0.200 16 D C 2.227 178.537 176.300 0.017 0.000 0.978 16 D CA 1.471 55.484 54.000 0.022 0.000 0.833 16 D CB -0.441 40.368 40.800 0.015 0.000 0.961 16 D HN 0.454 nan 8.370 nan 0.000 0.470 17 A N 0.678 123.505 122.820 0.013 0.000 1.898 17 A HA -0.093 4.229 4.320 0.003 0.000 0.216 17 A C 2.361 179.949 177.584 0.007 0.000 1.181 17 A CA 0.677 52.719 52.037 0.008 0.000 0.620 17 A CB -0.639 18.364 19.000 0.006 0.000 0.819 17 A HN 0.164 nan 8.150 nan 0.000 0.442 18 I N -0.213 120.366 120.570 0.014 0.000 2.226 18 I HA -0.261 3.911 4.170 0.003 0.000 0.245 18 I C 2.274 178.392 176.117 0.002 0.000 1.100 18 I CA 1.119 62.427 61.300 0.013 0.000 1.374 18 I CB -0.244 37.776 38.000 0.032 0.000 1.057 18 I HN 0.294 nan 8.210 nan 0.000 0.413 19 L N -0.308 120.927 121.223 0.020 0.000 2.141 19 L HA -0.189 4.153 4.340 0.003 0.000 0.209 19 L C 2.464 179.325 176.870 -0.014 0.000 1.094 19 L CA 0.780 55.627 54.840 0.011 0.000 0.763 19 L CB -0.369 41.723 42.059 0.054 0.000 0.908 19 L HN 0.302 nan 8.230 nan 0.000 0.437 20 L N -1.128 120.091 121.223 -0.006 0.000 2.131 20 L HA -0.103 4.239 4.340 0.003 0.000 0.206 20 L C 2.660 179.517 176.870 -0.022 0.000 1.087 20 L CA 1.461 56.294 54.840 -0.011 0.000 0.767 20 L CB -0.283 41.774 42.059 -0.004 0.000 0.917 20 L HN 0.090 nan 8.230 nan 0.000 0.441 21 S N -0.394 115.293 115.700 -0.023 0.000 2.356 21 S HA -0.280 4.192 4.470 0.003 0.000 0.223 21 S C 2.198 176.770 174.600 -0.046 0.000 1.032 21 S CA 1.775 59.959 58.200 -0.028 0.000 1.005 21 S CB -0.326 62.861 63.200 -0.022 0.000 0.867 21 S HN 0.554 nan 8.310 nan 0.000 0.449 22 K N 0.507 120.867 120.400 -0.068 0.000 2.097 22 K HA -0.031 4.291 4.320 0.003 0.000 0.206 22 K C 2.052 178.587 176.600 -0.109 0.000 1.049 22 K CA 1.313 57.529 56.287 -0.118 0.000 0.933 22 K CB -0.504 31.877 32.500 -0.200 0.000 0.717 22 K HN 0.386 nan 8.250 nan 0.000 0.442 23 A N 1.341 124.114 122.820 -0.079 0.000 1.872 23 A HA -0.102 4.220 4.320 0.003 0.000 0.214 23 A C 1.885 179.444 177.584 -0.042 0.000 1.187 23 A CA 1.433 53.436 52.037 -0.057 0.000 0.614 23 A CB -0.359 18.620 19.000 -0.036 0.000 0.826 23 A HN 0.309 nan 8.150 nan 0.000 0.442 24 K N 0.007 120.387 120.400 -0.034 0.000 2.059 24 K HA -0.188 4.134 4.320 0.003 0.000 0.212 24 K C 1.697 178.280 176.600 -0.029 0.000 1.050 24 K CA 1.974 58.245 56.287 -0.026 0.000 0.927 24 K CB -0.184 32.304 32.500 -0.021 0.000 0.714 24 K HN 0.408 nan 8.250 nan 0.000 0.447 25 K N 0.351 120.729 120.400 -0.038 0.000 2.426 25 K HA -0.050 4.272 4.320 0.003 0.000 0.193 25 K C -0.150 176.423 176.600 -0.045 0.000 1.028 25 K CA 0.376 56.640 56.287 -0.038 0.000 1.047 25 K CB 0.233 32.708 32.500 -0.042 0.000 0.821 25 K HN 0.083 nan 8.250 nan 0.000 0.513 26 D N 0.774 121.142 120.400 -0.052 0.000 2.723 26 D HA -0.154 4.488 4.640 0.003 0.000 0.236 26 D C -1.239 175.020 176.300 -0.069 0.000 1.138 26 D CA 0.343 54.311 54.000 -0.054 0.000 0.676 26 D CB -0.830 39.950 40.800 -0.034 0.000 1.069 26 D HN -0.068 nan 8.370 nan 0.000 0.430 27 L N 0.505 121.668 121.223 -0.101 0.000 2.379 27 L HA 0.554 4.896 4.340 0.003 0.000 0.269 27 L C 1.102 177.859 176.870 -0.189 0.000 1.084 27 L CA -0.307 54.457 54.840 -0.126 0.000 0.802 27 L CB 1.460 43.439 42.059 -0.133 0.000 1.175 27 L HN 0.285 nan 8.230 nan 0.000 0.448 28 S N 0.306 115.914 115.700 -0.153 0.000 2.638 28 S HA 0.474 4.946 4.470 0.003 0.000 0.298 28 S C 0.875 175.370 174.600 -0.175 0.000 1.111 28 S CA -0.508 57.598 58.200 -0.156 0.000 1.027 28 S CB 0.529 63.712 63.200 -0.028 0.000 1.064 28 S HN 0.375 nan 8.310 nan 0.000 0.525 29 F N 0.731 120.686 119.950 0.009 0.000 2.293 29 F HA 0.084 4.613 4.527 0.004 0.000 0.300 29 F C 2.711 178.518 175.800 0.012 0.000 1.086 29 F CA 0.982 58.988 58.000 0.009 0.000 1.375 29 F CB -0.543 38.462 39.000 0.007 0.000 1.045 29 F HN 0.786 nan 8.300 nan 0.000 0.516 30 A N 0.327 123.251 122.820 0.172 0.000 1.877 30 A HA -0.195 4.127 4.320 0.003 0.000 0.216 30 A C 2.094 179.718 177.584 0.066 0.000 1.186 30 A CA 1.747 53.847 52.037 0.104 0.000 0.620 30 A CB -0.681 18.364 19.000 0.076 0.000 0.822 30 A HN 0.406 nan 8.150 nan 0.000 0.443 31 E N -0.381 119.842 120.200 0.038 0.000 2.110 31 E HA -0.135 4.217 4.350 0.003 0.000 0.193 31 E C 1.877 178.489 176.600 0.020 0.000 0.988 31 E CA 1.131 57.541 56.400 0.016 0.000 0.804 31 E CB -0.286 29.408 29.700 -0.009 0.000 0.745 31 E HN 0.698 nan 8.360 nan 0.000 0.458 32 I N 1.115 121.699 120.570 0.024 0.000 2.252 32 I HA -0.221 3.951 4.170 0.003 0.000 0.245 32 I C 2.417 178.572 176.117 0.064 0.000 1.102 32 I CA 0.949 62.270 61.300 0.034 0.000 1.385 32 I CB -0.178 37.843 38.000 0.037 0.000 1.064 32 I HN 0.056 nan 8.210 nan 0.000 0.414 33 A N -0.598 122.275 122.820 0.089 0.000 2.168 33 A HA -0.126 4.196 4.320 0.003 0.000 0.215 33 A C 0.804 178.425 177.584 0.061 0.000 1.152 33 A CA 0.475 52.565 52.037 0.089 0.000 0.716 33 A CB -0.574 18.490 19.000 0.106 0.000 0.794 33 A HN 0.328 nan 8.150 nan 0.000 0.465 34 D N -0.987 119.442 120.400 0.047 0.000 2.351 34 D HA 0.421 5.063 4.640 0.003 0.000 0.251 34 D C 1.058 177.374 176.300 0.027 0.000 1.137 34 D CA 1.394 55.414 54.000 0.033 0.000 0.879 34 D CB 0.412 41.227 40.800 0.026 0.000 1.181 34 D HN 0.470 nan 8.370 nan 0.000 0.448 35 G N 2.455 111.268 108.800 0.022 0.000 2.142 35 G HA2 -0.252 3.710 3.960 0.003 0.000 0.225 35 G HA3 -0.252 3.710 3.960 0.003 0.000 0.225 35 G C 0.923 175.834 174.900 0.019 0.000 1.015 35 G CA 0.414 45.524 45.100 0.017 0.000 0.716 35 G HN 0.580 nan 8.290 nan 0.000 0.508 36 T N -1.217 113.351 114.554 0.024 0.000 2.955 36 T HA 0.445 4.797 4.350 0.003 0.000 0.251 36 T C 2.089 176.799 174.700 0.017 0.000 1.002 36 T CA 1.979 64.097 62.100 0.030 0.000 0.970 36 T CB -0.258 68.641 68.868 0.052 0.000 1.091 36 T HN 2.048 nan 8.240 nan 0.000 0.495 37 G N 1.532 110.336 108.800 0.008 0.000 2.162 37 G HA2 -0.203 3.759 3.960 0.003 0.000 0.260 37 G HA3 -0.203 3.759 3.960 0.003 0.000 0.260 37 G C -0.067 174.819 174.900 -0.023 0.000 0.976 37 G CA 0.462 45.556 45.100 -0.010 0.000 0.655 37 G HN 0.540 nan 8.290 nan 0.000 0.533 38 L N -0.073 121.151 121.223 0.001 0.000 2.381 38 L HA 0.784 5.126 4.340 0.003 0.000 0.268 38 L C 0.834 177.733 176.870 0.048 0.000 0.997 38 L CA -0.842 53.998 54.840 0.000 0.000 0.818 38 L CB 2.015 44.097 42.059 0.039 0.000 1.310 38 L HN 0.277 nan 8.230 nan 0.000 0.416 39 A N 1.410 124.256 122.820 0.044 0.000 2.531 39 A HA 0.064 4.386 4.320 0.003 0.000 0.236 39 A C 1.232 178.878 177.584 0.104 0.000 1.062 39 A CA 0.217 52.290 52.037 0.061 0.000 0.760 39 A CB 0.120 19.146 19.000 0.042 0.000 0.995 39 A HN 0.981 nan 8.150 nan 0.000 0.501 40 E N 2.347 122.589 120.200 0.070 0.000 2.153 40 E HA -0.124 4.228 4.350 0.003 0.000 0.194 40 E C 1.696 178.316 176.600 0.033 0.000 0.988 40 E CA 1.282 57.724 56.400 0.071 0.000 0.811 40 E CB -0.301 29.438 29.700 0.065 0.000 0.746 40 E HN 0.679 nan 8.360 nan 0.000 0.466 41 A N 1.031 123.864 122.820 0.022 0.000 1.898 41 A HA -0.108 4.214 4.320 0.003 0.000 0.216 41 A C 1.971 179.552 177.584 -0.005 0.000 1.181 41 A CA 1.170 53.194 52.037 -0.021 0.000 0.620 41 A CB -0.810 18.182 19.000 -0.012 0.000 0.819 41 A HN 0.409 nan 8.150 nan 0.000 0.442 42 F N 0.522 120.454 119.950 -0.030 0.000 2.084 42 F HA -0.133 4.397 4.527 0.004 0.000 0.296 42 F C 2.306 178.102 175.800 -0.007 0.000 1.111 42 F CA 2.017 60.010 58.000 -0.013 0.000 1.224 42 F CB -0.206 38.790 39.000 -0.006 0.000 0.991 42 F HN 0.032 nan 8.300 nan 0.000 0.471 43 V N -0.265 119.737 119.914 0.148 0.000 2.307 43 V HA -0.306 3.816 4.120 0.003 0.000 0.245 43 V C 2.295 178.389 176.094 -0.000 0.000 1.045 43 V CA 2.365 64.725 62.300 0.099 0.000 1.024 43 V CB -1.222 30.692 31.823 0.151 0.000 0.651 43 V HN 0.414 nan 8.190 nan 0.000 0.449 44 T N 0.728 115.269 114.554 -0.021 0.000 2.665 44 T HA -0.239 4.112 4.350 0.003 0.000 0.268 44 T C 2.076 176.668 174.700 -0.180 0.000 1.035 44 T CA 1.820 63.845 62.100 -0.125 0.000 1.151 44 T CB -0.536 68.102 68.868 -0.383 0.000 0.862 44 T HN 0.581 nan 8.240 nan 0.000 0.438 45 A N 1.429 124.117 122.820 -0.220 0.000 1.940 45 A HA 0.100 4.422 4.320 0.003 0.000 0.219 45 A C 2.652 180.103 177.584 -0.221 0.000 1.176 45 A CA 1.955 53.851 52.037 -0.234 0.000 0.631 45 A CB -1.124 17.713 19.000 -0.271 0.000 0.814 45 A HN 0.533 nan 8.150 nan 0.000 0.446 46 A N -0.062 122.602 122.820 -0.259 0.000 1.858 46 A HA -0.057 4.265 4.320 0.003 0.000 0.216 46 A C 2.135 179.675 177.584 -0.074 0.000 1.190 46 A CA 1.489 53.416 52.037 -0.184 0.000 0.617 46 A CB -0.717 18.184 19.000 -0.165 0.000 0.827 46 A HN 0.482 nan 8.150 nan 0.000 0.443 47 L N -0.631 120.578 121.223 -0.024 0.000 2.129 47 L HA -0.177 4.165 4.340 0.003 0.000 0.212 47 L C 1.905 178.787 176.870 0.020 0.000 1.087 47 L CA 0.962 55.822 54.840 0.034 0.000 0.757 47 L CB -0.518 41.618 42.059 0.128 0.000 0.896 47 L HN 0.359 nan 8.230 nan 0.000 0.434 48 L N -0.394 120.816 121.223 -0.020 0.000 2.612 48 L HA 0.178 4.520 4.340 0.003 0.000 0.230 48 L C 1.303 178.146 176.870 -0.045 0.000 1.140 48 L CA 0.442 55.264 54.840 -0.030 0.000 0.896 48 L CB -0.367 41.650 42.059 -0.069 0.000 1.065 48 L HN 0.490 nan 8.230 nan 0.000 0.447 49 G N 0.025 108.794 108.800 -0.051 0.000 2.132 49 G HA2 -0.230 3.732 3.960 0.003 0.000 0.234 49 G HA3 -0.230 3.732 3.960 0.003 0.000 0.234 49 G C 0.641 175.501 174.900 -0.067 0.000 0.989 49 G CA -0.037 45.033 45.100 -0.049 0.000 0.676 49 G HN 0.355 nan 8.290 nan 0.000 0.522 50 Q N -0.880 118.858 119.800 -0.102 0.000 2.189 50 Q HA 0.264 4.606 4.340 0.003 0.000 0.223 50 Q C 0.753 176.662 176.000 -0.152 0.000 0.828 50 Q CA 0.619 56.354 55.803 -0.113 0.000 0.967 50 Q CB 0.882 29.549 28.738 -0.119 0.000 1.139 50 Q HN 0.668 nan 8.270 nan 0.000 0.497 51 Q N -0.558 119.126 119.800 -0.194 0.000 2.511 51 Q HA 0.691 5.033 4.340 0.003 0.000 0.289 51 Q C -1.330 174.592 176.000 -0.130 0.000 1.021 51 Q CA -0.627 55.028 55.803 -0.247 0.000 0.785 51 Q CB 2.087 30.394 28.738 -0.718 0.000 1.472 51 Q HN 0.057 nan 8.270 nan 0.000 0.411 52 A N 1.583 124.392 122.820 -0.019 0.000 2.274 52 A HA 0.637 4.958 4.320 0.003 0.000 0.309 52 A C -0.432 177.231 177.584 0.131 0.000 1.226 52 A CA -0.468 51.598 52.037 0.049 0.000 0.853 52 A CB 0.249 19.289 19.000 0.067 0.000 1.146 52 A HN 0.577 nan 8.150 nan 0.000 0.518 53 L N 3.972 125.255 121.223 0.101 0.000 2.331 53 L HA 0.284 4.626 4.340 0.003 0.000 0.278 53 L C -1.991 174.945 176.870 0.109 0.000 1.106 53 L CA -1.756 53.172 54.840 0.146 0.000 0.824 53 L CB 1.159 43.278 42.059 0.100 0.000 1.142 53 L HN 0.481 nan 8.230 nan 0.000 0.443 54 P HA -0.009 nan 4.420 nan 0.000 0.268 54 P C 0.175 177.503 177.300 0.046 0.000 1.208 54 P CA -0.056 63.079 63.100 0.058 0.000 0.777 54 P CB 0.789 32.510 31.700 0.036 0.000 0.875 55 A N 2.174 125.013 122.820 0.032 0.000 1.908 55 A HA -0.238 4.084 4.320 0.003 0.000 0.218 55 A C 1.759 179.358 177.584 0.025 0.000 1.181 55 A CA 1.999 54.052 52.037 0.026 0.000 0.627 55 A CB -1.221 17.790 19.000 0.019 0.000 0.818 55 A HN 0.504 nan 8.150 nan 0.000 0.445 56 D N 0.059 120.472 120.400 0.022 0.000 2.088 56 D HA -0.098 4.544 4.640 0.003 0.000 0.191 56 D C 2.358 178.674 176.300 0.026 0.000 0.992 56 D CA 1.782 55.793 54.000 0.019 0.000 0.831 56 D CB -0.762 40.046 40.800 0.013 0.000 0.973 56 D HN 0.388 nan 8.370 nan 0.000 0.447 57 A N 1.273 124.113 122.820 0.034 0.000 1.940 57 A HA -0.237 4.085 4.320 0.003 0.000 0.221 57 A C 2.338 179.951 177.584 0.049 0.000 1.190 57 A CA 3.113 55.179 52.037 0.048 0.000 0.647 57 A CB -0.963 18.080 19.000 0.072 0.000 0.821 57 A HN 0.285 nan 8.150 nan 0.000 0.457 58 A N -0.629 122.219 122.820 0.047 0.000 1.908 58 A HA -0.197 4.125 4.320 0.003 0.000 0.218 58 A C 2.265 179.866 177.584 0.029 0.000 1.181 58 A CA 1.675 53.736 52.037 0.040 0.000 0.627 58 A CB -0.467 18.555 19.000 0.036 0.000 0.818 58 A HN 0.590 nan 8.150 nan 0.000 0.445 59 R N -1.329 119.186 120.500 0.025 0.000 2.090 59 R HA 0.019 4.361 4.340 0.003 0.000 0.228 59 R C 2.126 178.437 176.300 0.018 0.000 1.110 59 R CA 1.144 57.255 56.100 0.018 0.000 0.973 59 R CB -0.454 29.855 30.300 0.015 0.000 0.869 59 R HN 0.495 nan 8.270 nan 0.000 0.440 60 L N 0.721 121.957 121.223 0.021 0.000 1.994 60 L HA -0.189 4.153 4.340 0.003 0.000 0.208 60 L C 2.445 179.328 176.870 0.021 0.000 1.071 60 L CA 1.462 56.314 54.840 0.021 0.000 0.745 60 L CB -0.298 41.776 42.059 0.025 0.000 0.892 60 L HN 0.079 nan 8.230 nan 0.000 0.431 61 V N -2.999 116.932 119.914 0.029 0.000 2.427 61 V HA -0.052 4.070 4.120 0.003 0.000 0.248 61 V C 2.289 178.393 176.094 0.018 0.000 1.051 61 V CA 1.664 63.981 62.300 0.028 0.000 1.048 61 V CB -1.839 30.010 31.823 0.042 0.000 0.666 61 V HN 0.427 nan 8.190 nan 0.000 0.456 62 G N -0.107 108.704 108.800 0.018 0.000 2.432 62 G HA2 -0.114 3.848 3.960 0.003 0.000 0.219 62 G HA3 -0.114 3.848 3.960 0.003 0.000 0.219 62 G C 1.687 176.592 174.900 0.007 0.000 1.135 62 G CA 1.225 46.333 45.100 0.013 0.000 0.767 62 G HN 0.902 nan 8.290 nan 0.000 0.550 63 A N 0.945 123.770 122.820 0.008 0.000 1.872 63 A HA 0.067 4.389 4.320 0.003 0.000 0.214 63 A C 2.294 179.878 177.584 0.000 0.000 1.187 63 A CA 1.917 53.956 52.037 0.004 0.000 0.614 63 A CB -0.354 18.649 19.000 0.005 0.000 0.826 63 A HN 0.340 nan 8.150 nan 0.000 0.442 64 K N -0.410 119.990 120.400 0.000 0.000 2.044 64 K HA -0.078 4.244 4.320 0.003 0.000 0.210 64 K C 1.434 178.027 176.600 -0.013 0.000 1.049 64 K CA 1.632 57.915 56.287 -0.007 0.000 0.927 64 K CB -0.351 32.145 32.500 -0.006 0.000 0.713 64 K HN 0.432 nan 8.250 nan 0.000 0.443 65 L N 0.440 121.657 121.223 -0.011 0.000 2.591 65 L HA 0.036 4.378 4.340 0.003 0.000 0.228 65 L C -0.438 176.426 176.870 -0.010 0.000 1.133 65 L CA 0.012 54.843 54.840 -0.015 0.000 0.880 65 L CB -0.039 42.013 42.059 -0.013 0.000 1.033 65 L HN 0.202 nan 8.230 nan 0.000 0.450 66 D N 0.384 120.780 120.400 -0.006 0.000 2.775 66 D HA -0.153 4.489 4.640 0.003 0.000 0.235 66 D C -0.272 176.027 176.300 -0.002 0.000 1.120 66 D CA 0.724 54.722 54.000 -0.004 0.000 0.708 66 D CB -1.136 39.660 40.800 -0.007 0.000 1.084 66 D HN 0.141 nan 8.370 nan 0.000 0.434 67 L N 0.540 121.763 121.223 0.001 0.000 2.395 67 L HA 0.306 4.648 4.340 0.003 0.000 0.269 67 L C 1.252 178.124 176.870 0.003 0.000 1.133 67 L CA -0.860 53.981 54.840 0.003 0.000 0.812 67 L CB 0.601 42.664 42.059 0.006 0.000 1.125 67 L HN 0.073 nan 8.230 nan 0.000 0.452 68 D N 0.547 120.949 120.400 0.003 0.000 2.363 68 D HA -0.033 4.609 4.640 0.003 0.000 0.240 68 D C 0.569 176.871 176.300 0.004 0.000 1.236 68 D CA -0.250 53.752 54.000 0.003 0.000 0.927 68 D CB 0.726 41.527 40.800 0.002 0.000 1.150 68 D HN 0.411 nan 8.370 nan 0.000 0.458 69 E N -0.307 119.895 120.200 0.004 0.000 2.216 69 E HA -0.113 4.239 4.350 0.003 0.000 0.192 69 E C 1.070 177.674 176.600 0.006 0.000 0.988 69 E CA 0.687 57.091 56.400 0.005 0.000 0.834 69 E CB -0.048 29.655 29.700 0.005 0.000 0.772 69 E HN 0.505 nan 8.360 nan 0.000 0.479 70 D N 0.162 120.565 120.400 0.005 0.000 2.144 70 D HA -0.086 4.556 4.640 0.003 0.000 0.199 70 D C 1.950 178.253 176.300 0.006 0.000 0.984 70 D CA 0.956 54.959 54.000 0.005 0.000 0.834 70 D CB -0.053 40.749 40.800 0.004 0.000 0.955 70 D HN -0.048 nan 8.370 nan 0.000 0.465 71 S N -0.324 115.379 115.700 0.006 0.000 2.371 71 S HA -0.010 4.462 4.470 0.003 0.000 0.224 71 S C 2.081 176.687 174.600 0.010 0.000 1.029 71 S CA 0.344 58.548 58.200 0.007 0.000 0.978 71 S CB -0.066 63.138 63.200 0.007 0.000 0.833 71 S HN 0.263 nan 8.310 nan 0.000 0.466 72 I N 1.281 121.857 120.570 0.010 0.000 2.361 72 I HA -0.174 3.998 4.170 0.003 0.000 0.251 72 I C 2.263 178.389 176.117 0.014 0.000 1.133 72 I CA 0.840 62.148 61.300 0.013 0.000 1.413 72 I CB -0.279 37.729 38.000 0.012 0.000 1.073 72 I HN 0.252 nan 8.210 nan 0.000 0.424 73 L N 0.559 121.789 121.223 0.011 0.000 2.095 73 L HA -0.074 4.268 4.340 0.003 0.000 0.204 73 L C 2.236 179.112 176.870 0.011 0.000 1.080 73 L CA 1.595 56.442 54.840 0.011 0.000 0.759 73 L CB -0.372 41.692 42.059 0.008 0.000 0.914 73 L HN 0.083 nan 8.230 nan 0.000 0.439 74 L N -0.704 120.524 121.223 0.009 0.000 2.079 74 L HA -0.224 4.118 4.340 0.003 0.000 0.210 74 L C 2.445 179.320 176.870 0.008 0.000 1.081 74 L CA 1.213 56.057 54.840 0.007 0.000 0.752 74 L CB -0.507 41.555 42.059 0.005 0.000 0.896 74 L HN 0.321 nan 8.230 nan 0.000 0.433 75 L N -0.809 120.421 121.223 0.012 0.000 2.456 75 L HA -0.194 4.148 4.340 0.003 0.000 0.224 75 L C 2.122 179.004 176.870 0.021 0.000 1.148 75 L CA 0.885 55.733 54.840 0.014 0.000 0.825 75 L CB -0.227 41.844 42.059 0.020 0.000 0.937 75 L HN 0.404 nan 8.230 nan 0.000 0.450 76 Q N -1.136 118.677 119.800 0.022 0.000 2.384 76 Q HA 0.156 4.498 4.340 0.003 0.000 0.207 76 Q C 0.428 176.443 176.000 0.025 0.000 0.904 76 Q CA -0.059 55.762 55.803 0.029 0.000 0.933 76 Q CB 0.424 29.178 28.738 0.027 0.000 1.077 76 Q HN 0.451 nan 8.270 nan 0.000 0.522 77 M N 1.083 120.692 119.600 0.016 0.000 2.242 77 M HA 0.182 4.664 4.480 0.003 0.000 0.344 77 M C -0.050 176.256 176.300 0.010 0.000 1.140 77 M CA -0.071 55.236 55.300 0.012 0.000 1.160 77 M CB 0.923 33.527 32.600 0.006 0.000 1.491 77 M HN 0.028 nan 8.290 nan 0.000 0.459 78 I N 5.049 125.626 120.570 0.011 0.000 2.505 78 I HA 0.101 4.273 4.170 0.003 0.000 0.287 78 I C -1.856 174.260 176.117 -0.002 0.000 1.104 78 I CA -1.632 59.673 61.300 0.008 0.000 1.387 78 I CB -0.147 37.861 38.000 0.012 0.000 1.404 78 I HN 0.311 nan 8.210 nan 0.000 0.528 79 P HA 0.072 nan 4.420 nan 0.000 0.276 79 P C -0.701 176.588 177.300 -0.018 0.000 1.252 79 P CA -0.622 62.468 63.100 -0.018 0.000 0.802 79 P CB 1.232 32.913 31.700 -0.031 0.000 1.035 80 L N 3.048 124.260 121.223 -0.018 0.000 2.334 80 L HA 0.225 4.567 4.340 0.003 0.000 0.286 80 L C 0.451 177.306 176.870 -0.025 0.000 1.108 80 L CA -0.115 54.714 54.840 -0.018 0.000 0.875 80 L CB -1.010 41.040 42.059 -0.015 0.000 1.246 80 L HN 0.391 nan 8.230 nan 0.000 0.439 81 R N 3.237 123.720 120.500 -0.029 0.000 2.582 81 R HA 0.615 4.957 4.340 0.003 0.000 0.271 81 R C 0.062 176.340 176.300 -0.036 0.000 1.078 81 R CA 0.058 56.135 56.100 -0.038 0.000 1.127 81 R CB 0.910 31.183 30.300 -0.044 0.000 1.038 81 R HN 0.855 nan 8.270 nan 0.000 0.500 82 G N 0.378 109.154 108.800 -0.041 0.000 2.588 82 G HA2 -0.098 3.864 3.960 0.003 0.000 0.239 82 G HA3 -0.098 3.864 3.960 0.003 0.000 0.239 82 G C 0.133 175.012 174.900 -0.035 0.000 1.275 82 G CA -0.468 44.610 45.100 -0.037 0.000 1.181 82 G HN 0.837 nan 8.290 nan 0.000 0.595 83 C N 1.357 120.634 119.300 -0.039 0.000 2.735 83 C HA 0.567 5.029 4.460 0.003 0.000 0.271 83 C C 1.312 176.286 174.990 -0.026 0.000 1.281 83 C CA -0.437 58.559 59.018 -0.036 0.000 1.719 83 C CB -1.175 26.537 27.740 -0.047 0.000 2.024 83 C HN 0.612 nan 8.230 nan 0.000 0.566 84 I N 3.064 123.618 120.570 -0.026 0.000 2.396 84 I HA 0.144 4.316 4.170 0.003 0.000 0.289 84 I C 1.390 177.494 176.117 -0.022 0.000 1.056 84 I CA 0.305 61.592 61.300 -0.023 0.000 1.365 84 I CB 0.580 38.562 38.000 -0.030 0.000 1.407 84 I HN 0.187 nan 8.210 nan 0.000 0.509 85 D N 4.199 124.588 120.400 -0.017 0.000 2.103 85 D HA -0.249 4.393 4.640 0.003 0.000 0.190 85 D C 0.630 176.919 176.300 -0.019 0.000 0.997 85 D CA 1.762 55.753 54.000 -0.016 0.000 0.833 85 D CB 0.232 41.025 40.800 -0.011 0.000 0.961 85 D HN 0.597 nan 8.370 nan 0.000 0.447 86 D N -1.518 118.866 120.400 -0.026 0.000 2.621 86 D HA 0.236 4.878 4.640 0.003 0.000 0.274 86 D C 0.020 176.294 176.300 -0.043 0.000 1.215 86 D CA -0.318 53.665 54.000 -0.028 0.000 0.810 86 D CB -0.027 40.759 40.800 -0.023 0.000 1.248 86 D HN 0.158 nan 8.370 nan 0.000 0.517 87 R N 0.281 120.754 120.500 -0.046 0.000 2.299 87 R HA -0.199 4.143 4.340 0.003 0.000 0.153 87 R C 0.015 176.237 176.300 -0.129 0.000 0.885 87 R CA 1.283 57.346 56.100 -0.062 0.000 1.883 87 R CB -1.366 28.907 30.300 -0.045 0.000 0.864 87 R HN 0.346 nan 8.270 nan 0.000 0.666 88 I N 2.673 123.146 120.570 -0.162 0.000 2.418 88 I HA 0.333 4.505 4.170 0.003 0.000 0.287 88 I C -2.184 173.847 176.117 -0.143 0.000 1.008 88 I CA -2.849 58.269 61.300 -0.305 0.000 1.104 88 I CB 1.294 39.125 38.000 -0.282 0.000 1.264 88 I HN -0.092 nan 8.210 nan 0.000 0.438 89 P HA 0.180 nan 4.420 nan 0.000 0.268 89 P C 0.878 178.238 177.300 0.101 0.000 1.205 89 P CA -0.010 63.111 63.100 0.034 0.000 0.771 89 P CB 0.575 32.328 31.700 0.088 0.000 0.858 90 T N -2.353 112.232 114.554 0.051 0.000 3.040 90 T HA 0.030 4.382 4.350 0.003 0.000 0.252 90 T C 0.464 175.186 174.700 0.038 0.000 1.064 90 T CA 0.142 62.253 62.100 0.018 0.000 1.110 90 T CB -0.527 68.338 68.868 -0.004 0.000 0.921 90 T HN 0.309 nan 8.240 nan 0.000 0.480 91 D N 3.029 123.474 120.400 0.075 0.000 2.371 91 D HA 0.247 4.889 4.640 0.003 0.000 0.256 91 D C -1.578 174.803 176.300 0.135 0.000 1.193 91 D CA -2.172 51.878 54.000 0.084 0.000 0.881 91 D CB 1.503 42.352 40.800 0.082 0.000 1.143 91 D HN -0.024 nan 8.370 nan 0.000 0.473 92 P HA -0.153 nan 4.420 nan 0.000 0.216 92 P C 1.063 178.452 177.300 0.148 0.000 1.150 92 P CA 1.255 64.427 63.100 0.119 0.000 0.843 92 P CB 0.152 31.887 31.700 0.058 0.000 0.787 93 T N -1.152 113.481 114.554 0.131 0.000 2.746 93 T HA -0.089 4.263 4.350 0.003 0.000 0.267 93 T C 1.782 176.636 174.700 0.257 0.000 1.039 93 T CA 1.388 63.581 62.100 0.156 0.000 1.142 93 T CB -0.654 68.302 68.868 0.148 0.000 0.866 93 T HN 0.121 nan 8.240 nan 0.000 0.444 94 M N -0.416 119.331 119.600 0.246 0.000 2.288 94 M HA 0.072 4.554 4.480 0.003 0.000 0.266 94 M C 2.159 178.636 176.300 0.295 0.000 1.072 94 M CA 1.144 56.623 55.300 0.298 0.000 1.132 94 M CB -0.351 32.351 32.600 0.170 0.000 1.386 94 M HN 0.223 nan 8.290 nan 0.000 0.432 95 Y N 1.591 121.981 120.300 0.148 0.000 2.224 95 Y HA -0.186 4.362 4.550 -0.003 0.000 0.289 95 Y C 2.213 178.207 175.900 0.157 0.000 1.146 95 Y CA 1.547 59.734 58.100 0.144 0.000 1.182 95 Y CB 0.003 38.511 38.460 0.080 0.000 0.983 95 Y HN -0.040 nan 8.280 nan 0.000 0.524 96 K N 0.039 120.473 120.400 0.056 0.000 2.152 96 K HA -0.174 4.148 4.320 0.003 0.000 0.206 96 K C 1.813 178.222 176.600 -0.319 0.000 1.048 96 K CA 1.514 57.712 56.287 -0.150 0.000 0.933 96 K CB -0.761 31.606 32.500 -0.222 0.000 0.721 96 K HN 0.421 nan 8.250 nan 0.000 0.447 97 F N -0.812 119.124 119.950 -0.023 0.000 2.206 97 F HA -0.159 4.368 4.527 0.001 0.000 0.298 97 F C 2.394 178.152 175.800 -0.069 0.000 1.090 97 F CA 0.757 58.740 58.000 -0.027 0.000 1.323 97 F CB -0.615 38.385 39.000 0.001 0.000 1.028 97 F HN 0.033 nan 8.300 nan 0.000 0.492 98 Y N 1.190 121.429 120.300 -0.100 0.000 2.181 98 Y HA -0.236 4.318 4.550 0.007 0.000 0.288 98 Y C 2.458 178.163 175.900 -0.325 0.000 1.146 98 Y CA 1.951 59.900 58.100 -0.252 0.000 1.164 98 Y CB -0.543 37.679 38.460 -0.398 0.000 0.982 98 Y HN 0.140 nan 8.280 nan 0.000 0.515 99 E N -0.109 119.799 120.200 -0.487 0.000 2.085 99 E HA -0.275 4.077 4.350 0.003 0.000 0.194 99 E C 2.136 178.624 176.600 -0.186 0.000 0.994 99 E CA 1.827 58.043 56.400 -0.306 0.000 0.801 99 E CB -0.246 29.402 29.700 -0.085 0.000 0.743 99 E HN 0.569 nan 8.360 nan 0.000 0.453 100 M N 0.252 119.786 119.600 -0.110 0.000 2.144 100 M HA -0.232 4.250 4.480 0.003 0.000 0.260 100 M C 2.224 178.533 176.300 0.015 0.000 1.067 100 M CA 1.394 56.710 55.300 0.028 0.000 1.095 100 M CB -0.230 32.395 32.600 0.042 0.000 1.365 100 M HN 0.225 nan 8.290 nan 0.000 0.406 101 L N -0.793 120.353 121.223 -0.129 0.000 2.109 101 L HA -0.182 4.160 4.340 0.003 0.000 0.207 101 L C 2.677 179.407 176.870 -0.232 0.000 1.086 101 L CA 0.909 55.648 54.840 -0.169 0.000 0.760 101 L CB -0.831 41.088 42.059 -0.233 0.000 0.910 101 L HN 0.372 nan 8.230 nan 0.000 0.437 102 Q N -0.193 119.386 119.800 -0.368 0.000 2.167 102 Q HA -0.118 4.224 4.340 0.003 0.000 0.202 102 Q C 2.352 178.244 176.000 -0.180 0.000 0.970 102 Q CA 1.281 56.917 55.803 -0.277 0.000 0.855 102 Q CB -0.074 28.501 28.738 -0.271 0.000 0.911 102 Q HN 0.418 nan 8.270 nan 0.000 0.438 103 V N -1.118 118.685 119.914 -0.186 0.000 2.446 103 V HA -0.157 3.965 4.120 0.003 0.000 0.244 103 V C 1.139 176.996 176.094 -0.396 0.000 1.039 103 V CA 1.394 63.506 62.300 -0.313 0.000 1.045 103 V CB -0.359 31.216 31.823 -0.412 0.000 0.681 103 V HN 0.279 nan 8.190 nan 0.000 0.459 104 Y N 0.069 120.327 120.300 -0.070 0.000 2.557 104 Y HA 0.395 4.947 4.550 0.003 0.000 0.247 104 Y C 2.160 178.028 175.900 -0.053 0.000 1.164 104 Y CA 0.272 58.342 58.100 -0.050 0.000 1.218 104 Y CB 0.330 38.766 38.460 -0.040 0.000 1.210 104 Y HN 0.199 nan 8.280 nan 0.000 0.529 105 G N 0.335 109.161 108.800 0.045 0.000 2.418 105 G HA2 -0.291 3.670 3.960 0.003 0.000 0.217 105 G HA3 -0.291 3.670 3.960 0.003 0.000 0.217 105 G C 1.764 176.670 174.900 0.011 0.000 1.158 105 G CA 1.836 46.940 45.100 0.007 0.000 0.771 105 G HN 0.413 nan 8.290 nan 0.000 0.545 106 T N -1.831 112.728 114.554 0.008 0.000 2.942 106 T HA -0.036 4.316 4.350 0.003 0.000 0.265 106 T C 2.315 177.033 174.700 0.030 0.000 1.062 106 T CA 1.798 63.906 62.100 0.014 0.000 1.139 106 T CB -0.490 68.382 68.868 0.008 0.000 0.883 106 T HN 0.145 nan 8.240 nan 0.000 0.468 107 T N 2.552 117.140 114.554 0.057 0.000 2.701 107 T HA 0.107 4.459 4.350 0.003 0.000 0.263 107 T C 1.902 176.634 174.700 0.054 0.000 1.040 107 T CA 1.133 63.283 62.100 0.083 0.000 1.147 107 T CB -0.573 68.404 68.868 0.182 0.000 0.865 107 T HN 0.252 nan 8.240 nan 0.000 0.426 108 L N 0.886 122.138 121.223 0.049 0.000 2.013 108 L HA -0.191 4.151 4.340 0.003 0.000 0.212 108 L C 2.705 179.542 176.870 -0.054 0.000 1.073 108 L CA 1.607 56.449 54.840 0.004 0.000 0.753 108 L CB -0.496 41.563 42.059 0.001 0.000 0.890 108 L HN 0.239 nan 8.230 nan 0.000 0.432 109 K N 0.175 120.530 120.400 -0.075 0.000 1.991 109 K HA -0.251 4.071 4.320 0.003 0.000 0.212 109 K C 2.135 178.602 176.600 -0.222 0.000 1.049 109 K CA 1.687 57.857 56.287 -0.195 0.000 0.932 109 K CB -0.217 32.233 32.500 -0.084 0.000 0.717 109 K HN 0.277 nan 8.250 nan 0.000 0.441 110 A N 1.248 124.049 122.820 -0.032 0.000 1.908 110 A HA -0.141 4.181 4.320 0.003 0.000 0.218 110 A C 2.130 179.745 177.584 0.051 0.000 1.181 110 A CA 1.494 53.564 52.037 0.054 0.000 0.627 110 A CB -0.541 18.495 19.000 0.060 0.000 0.818 110 A HN 0.382 nan 8.150 nan 0.000 0.445 111 L N -0.881 120.356 121.223 0.022 0.000 2.341 111 L HA -0.046 4.296 4.340 0.003 0.000 0.214 111 L C 2.353 179.270 176.870 0.079 0.000 1.115 111 L CA 0.366 55.231 54.840 0.042 0.000 0.820 111 L CB -0.268 41.814 42.059 0.039 0.000 0.944 111 L HN 0.237 nan 8.230 nan 0.000 0.452 112 V N -0.701 119.232 119.914 0.033 0.000 2.323 112 V HA -0.249 3.873 4.120 0.003 0.000 0.244 112 V C 2.468 178.662 176.094 0.166 0.000 1.041 112 V CA 1.460 63.828 62.300 0.113 0.000 1.025 112 V CB -0.659 31.102 31.823 -0.103 0.000 0.656 112 V HN 0.439 nan 8.190 nan 0.000 0.451 113 H N -0.215 118.934 119.070 0.131 0.000 2.456 113 H HA -0.123 4.435 4.556 0.003 0.000 0.296 113 H C 2.255 177.620 175.328 0.062 0.000 1.079 113 H CA 1.688 57.800 56.048 0.106 0.000 1.322 113 H CB 0.011 29.822 29.762 0.082 0.000 1.388 113 H HN 0.592 nan 8.280 nan 0.000 0.538 114 E N 1.167 121.456 120.200 0.149 0.000 2.021 114 E HA -0.092 4.260 4.350 0.003 0.000 0.189 114 E C 1.837 178.415 176.600 -0.037 0.000 0.980 114 E CA 0.702 57.133 56.400 0.051 0.000 0.803 114 E CB 0.274 29.992 29.700 0.030 0.000 0.766 114 E HN 0.292 nan 8.360 nan 0.000 0.449 115 K N -0.932 119.410 120.400 -0.096 0.000 2.155 115 K HA -0.055 4.267 4.320 0.003 0.000 0.203 115 K C 1.558 177.756 176.600 -0.670 0.000 1.052 115 K CA 1.294 57.345 56.287 -0.393 0.000 0.948 115 K CB 0.086 32.263 32.500 -0.540 0.000 0.728 115 K HN 0.170 nan 8.250 nan 0.000 0.448 116 F N -1.022 118.764 119.950 -0.273 0.000 2.549 116 F HA 0.308 4.838 4.527 0.004 0.000 0.275 116 F C 1.162 176.711 175.800 -0.419 0.000 0.990 116 F CA 0.147 57.787 58.000 -0.601 0.000 1.274 116 F CB 0.678 38.862 39.000 -1.360 0.000 1.064 116 F HN 0.095 nan 8.300 nan 0.000 0.715 117 G N -0.025 108.821 108.800 0.077 0.000 2.315 117 G HA2 -0.030 3.932 3.960 0.003 0.000 0.296 117 G HA3 -0.030 3.932 3.960 0.003 0.000 0.296 117 G C -1.883 173.273 174.900 0.427 0.000 1.289 117 G CA -1.014 44.227 45.100 0.235 0.000 0.996 117 G HN -0.031 nan 8.290 nan 0.000 0.487 118 D N 0.734 121.297 120.400 0.272 0.000 2.455 118 D HA 0.548 5.190 4.640 0.003 0.000 0.241 118 D C 0.940 177.428 176.300 0.313 0.000 1.138 118 D CA 2.513 56.622 54.000 0.181 0.000 0.877 118 D CB 0.731 41.547 40.800 0.027 0.000 1.187 118 D HN 1.812 nan 8.370 nan 0.000 0.451 119 G N 1.583 110.563 108.800 0.299 0.000 2.260 119 G HA2 0.185 4.147 3.960 0.003 0.000 0.250 119 G HA3 0.185 4.147 3.960 0.003 0.000 0.250 119 G C -1.014 174.004 174.900 0.196 0.000 1.340 119 G CA -0.216 44.978 45.100 0.157 0.000 1.056 119 G HN 0.856 nan 8.290 nan 0.000 0.471 120 I N -2.551 118.048 120.570 0.048 0.000 2.994 120 I HA 0.783 4.955 4.170 0.003 0.000 0.306 120 I C -0.885 175.225 176.117 -0.011 0.000 1.195 120 I CA -1.576 59.738 61.300 0.023 0.000 1.001 120 I CB 2.092 40.084 38.000 -0.015 0.000 1.244 120 I HN 0.440 nan 8.210 nan 0.000 0.437 121 I N 2.704 123.249 120.570 -0.041 0.000 2.371 121 I HA 0.243 4.415 4.170 0.003 0.000 0.290 121 I C 0.882 176.971 176.117 -0.048 0.000 1.028 121 I CA 0.054 61.317 61.300 -0.063 0.000 1.345 121 I CB 0.925 38.869 38.000 -0.093 0.000 1.407 121 I HN 0.714 nan 8.210 nan 0.000 0.501 122 S N 4.302 119.988 115.700 -0.024 0.000 2.560 122 S HA 0.310 4.782 4.470 0.003 0.000 0.284 122 S C 0.929 175.495 174.600 -0.057 0.000 1.327 122 S CA 0.075 58.261 58.200 -0.023 0.000 1.055 122 S CB 0.634 63.846 63.200 0.019 0.000 0.868 122 S HN 0.753 nan 8.310 nan 0.000 0.506 123 A N 4.725 127.431 122.820 -0.190 0.000 2.430 123 A HA 0.330 4.652 4.320 0.003 0.000 0.243 123 A C 1.170 178.616 177.584 -0.231 0.000 1.254 123 A CA -0.215 51.518 52.037 -0.507 0.000 0.914 123 A CB -0.039 18.677 19.000 -0.473 0.000 0.998 123 A HN 0.731 nan 8.150 nan 0.000 0.515 124 I N -0.975 119.586 120.570 -0.016 0.000 3.345 124 I HA 0.085 4.257 4.170 0.003 0.000 0.258 124 I C 0.387 176.583 176.117 0.130 0.000 1.134 124 I CA 0.469 61.801 61.300 0.053 0.000 1.457 124 I CB -1.001 37.006 38.000 0.012 0.000 1.425 124 I HN 0.266 nan 8.210 nan 0.000 0.461 125 N N 2.294 121.057 118.700 0.106 0.000 2.549 125 N HA 0.060 4.802 4.740 0.003 0.000 0.267 125 N C -1.432 174.197 175.510 0.197 0.000 1.182 125 N CA 0.254 53.370 53.050 0.111 0.000 1.019 125 N CB -0.636 37.887 38.487 0.059 0.000 1.380 125 N HN 0.084 nan 8.380 nan 0.000 0.505 126 F N 1.784 121.737 119.950 0.005 0.000 2.654 126 F HA 0.370 4.900 4.527 0.006 0.000 0.314 126 F C -1.285 174.526 175.800 0.018 0.000 1.116 126 F CA -0.988 57.016 58.000 0.005 0.000 1.017 126 F CB 1.146 40.147 39.000 0.002 0.000 1.285 126 F HN 0.169 nan 8.300 nan 0.000 0.448 127 K N 5.550 125.510 120.400 -0.733 0.000 2.385 127 K HA 0.863 5.185 4.320 0.003 0.000 0.248 127 K C -2.413 173.606 176.600 -0.968 0.000 0.955 127 K CA -0.744 55.196 56.287 -0.578 0.000 0.816 127 K CB 2.246 34.574 32.500 -0.287 0.000 1.250 127 K HN 0.825 nan 8.250 nan 0.000 0.434 128 L N 3.325 124.249 121.223 -0.499 0.000 2.464 128 L HA 0.575 4.917 4.340 0.003 0.000 0.266 128 L C -1.990 174.793 176.870 -0.145 0.000 0.965 128 L CA -0.190 54.457 54.840 -0.322 0.000 0.833 128 L CB 1.652 43.646 42.059 -0.108 0.000 1.296 128 L HN 1.004 nan 8.230 nan 0.000 0.405 129 D N 3.472 123.807 120.400 -0.107 0.000 2.552 129 D HA 0.506 5.148 4.640 0.003 0.000 0.239 129 D C -1.559 174.721 176.300 -0.035 0.000 1.139 129 D CA -0.520 53.445 54.000 -0.059 0.000 0.914 129 D CB 2.628 43.398 40.800 -0.050 0.000 1.461 129 D HN 0.308 nan 8.370 nan 0.000 0.462 130 V N 0.898 120.802 119.914 -0.018 0.000 2.447 130 V HA 0.314 4.436 4.120 0.003 0.000 0.292 130 V C -0.521 175.580 176.094 0.012 0.000 1.021 130 V CA -0.781 61.520 62.300 0.002 0.000 0.850 130 V CB 1.579 33.401 31.823 -0.000 0.000 1.005 130 V HN 0.407 nan 8.190 nan 0.000 0.426 131 K N 3.381 123.792 120.400 0.018 0.000 2.244 131 K HA 0.451 4.773 4.320 0.003 0.000 0.260 131 K C -0.388 176.228 176.600 0.026 0.000 0.951 131 K CA -0.803 55.495 56.287 0.018 0.000 0.826 131 K CB 2.488 34.995 32.500 0.011 0.000 1.108 131 K HN 0.571 nan 8.250 nan 0.000 0.433 132 K N 2.310 122.726 120.400 0.026 0.000 2.316 132 K HA 0.175 4.497 4.320 0.003 0.000 0.289 132 K C -0.408 176.204 176.600 0.020 0.000 1.070 132 K CA -0.410 55.893 56.287 0.027 0.000 0.928 132 K CB 0.390 32.907 32.500 0.029 0.000 1.039 132 K HN 0.430 nan 8.250 nan 0.000 0.480 133 V N 1.833 121.758 119.914 0.018 0.000 2.525 133 V HA 0.686 4.808 4.120 0.003 0.000 0.299 133 V C -0.147 175.955 176.094 0.013 0.000 1.034 133 V CA -0.988 61.321 62.300 0.014 0.000 0.863 133 V CB 1.192 33.021 31.823 0.011 0.000 0.999 133 V HN 0.855 nan 8.190 nan 0.000 0.423 134 A N 3.295 126.122 122.820 0.011 0.000 2.520 134 A HA 0.320 4.642 4.320 0.003 0.000 0.235 134 A C 0.254 177.844 177.584 0.009 0.000 1.065 134 A CA 0.381 52.425 52.037 0.011 0.000 0.764 134 A CB 0.044 19.049 19.000 0.009 0.000 1.002 134 A HN 1.055 nan 8.150 nan 0.000 0.502 135 D N 1.951 122.356 120.400 0.009 0.000 2.295 135 D HA 0.341 4.983 4.640 0.003 0.000 0.248 135 D C -1.523 174.781 176.300 0.006 0.000 1.154 135 D CA -1.847 52.158 54.000 0.008 0.000 0.857 135 D CB 1.223 42.028 40.800 0.008 0.000 1.117 135 D HN 0.132 nan 8.370 nan 0.000 0.468 136 P HA -0.151 nan 4.420 nan 0.000 0.217 136 P C 0.461 177.764 177.300 0.005 0.000 1.151 136 P CA 1.190 64.292 63.100 0.005 0.000 0.849 136 P CB 0.259 31.961 31.700 0.004 0.000 0.787 137 E N -1.036 119.167 120.200 0.005 0.000 2.511 137 E HA 0.248 4.600 4.350 0.003 0.000 0.196 137 E C 0.730 177.333 176.600 0.006 0.000 1.066 137 E CA 0.230 56.633 56.400 0.005 0.000 0.871 137 E CB -0.239 29.464 29.700 0.005 0.000 0.863 137 E HN 0.196 nan 8.360 nan 0.000 0.520 138 G N -0.182 108.622 108.800 0.006 0.000 2.674 138 G HA2 0.235 4.197 3.960 0.003 0.000 0.686 138 G HA3 0.235 4.197 3.960 0.003 0.000 0.686 138 G C 0.172 175.077 174.900 0.008 0.000 1.195 138 G CA -0.647 44.457 45.100 0.007 0.000 0.776 138 G HN 0.561 nan 8.290 nan 0.000 0.654 139 G N 0.288 109.093 108.800 0.009 0.000 2.693 139 G HA2 0.255 4.217 3.960 0.003 0.000 0.226 139 G HA3 0.255 4.217 3.960 0.003 0.000 0.226 139 G C -0.294 174.613 174.900 0.012 0.000 1.354 139 G CA 0.551 45.658 45.100 0.010 0.000 0.873 139 G HN 1.516 nan 8.290 nan 0.000 0.562 140 E N 0.072 120.280 120.200 0.014 0.000 2.222 140 E HA 0.581 4.933 4.350 0.003 0.000 0.267 140 E C 0.336 176.946 176.600 0.017 0.000 0.884 140 E CA -0.761 55.648 56.400 0.016 0.000 0.764 140 E CB 1.743 31.455 29.700 0.020 0.000 1.169 140 E HN 0.573 nan 8.360 nan 0.000 0.413 141 R N 0.871 121.381 120.500 0.017 0.000 2.758 141 R HA 0.745 5.087 4.340 0.003 0.000 0.265 141 R C -0.796 175.520 176.300 0.027 0.000 1.016 141 R CA -0.959 55.152 56.100 0.019 0.000 1.040 141 R CB 1.502 31.810 30.300 0.014 0.000 1.152 141 R HN 0.463 nan 8.270 nan 0.000 0.503 142 A N 1.300 124.141 122.820 0.034 0.000 2.303 142 A HA 0.516 4.838 4.320 0.003 0.000 0.320 142 A C -0.763 176.851 177.584 0.051 0.000 1.192 142 A CA -0.630 51.438 52.037 0.052 0.000 0.821 142 A CB 1.148 20.196 19.000 0.081 0.000 1.188 142 A HN 0.378 nan 8.150 nan 0.000 0.492 143 V N 4.279 124.219 119.914 0.044 0.000 2.350 143 V HA 0.408 4.530 4.120 0.003 0.000 0.285 143 V C -0.544 175.573 176.094 0.038 0.000 1.014 143 V CA -0.057 62.263 62.300 0.035 0.000 0.831 143 V CB 0.850 32.683 31.823 0.018 0.000 1.000 143 V HN 0.749 nan 8.190 nan 0.000 0.433 144 I N 3.911 124.512 120.570 0.051 0.000 2.389 144 I HA 0.471 4.643 4.170 0.003 0.000 0.288 144 I C 0.078 176.211 176.117 0.028 0.000 0.999 144 I CA 0.077 61.406 61.300 0.048 0.000 1.129 144 I CB 2.247 40.312 38.000 0.109 0.000 1.288 144 I HN 0.519 nan 8.210 nan 0.000 0.444 145 T N 7.272 121.822 114.554 -0.007 0.000 2.779 145 T HA 0.557 4.909 4.350 0.003 0.000 0.280 145 T C -0.251 174.413 174.700 -0.060 0.000 0.987 145 T CA -0.463 61.622 62.100 -0.025 0.000 0.966 145 T CB 0.866 69.708 68.868 -0.043 0.000 0.933 145 T HN 0.247 nan 8.240 nan 0.000 0.442 146 L N 3.679 124.895 121.223 -0.012 0.000 2.272 146 L HA 0.419 4.761 4.340 0.003 0.000 0.284 146 L C -0.054 176.794 176.870 -0.036 0.000 1.045 146 L CA -0.719 54.137 54.840 0.026 0.000 0.842 146 L CB 0.625 42.826 42.059 0.238 0.000 1.224 146 L HN 0.539 nan 8.230 nan 0.000 0.430 147 D N 3.128 123.364 120.400 -0.273 0.000 2.454 147 D HA 0.539 5.181 4.640 0.003 0.000 0.225 147 D C -0.143 176.085 176.300 -0.121 0.000 1.081 147 D CA -0.115 53.788 54.000 -0.162 0.000 0.864 147 D CB 1.513 42.204 40.800 -0.181 0.000 1.040 147 D HN 0.537 nan 8.370 nan 0.000 0.517 148 G N 2.197 111.045 108.800 0.081 0.000 2.574 148 G HA2 0.454 4.416 3.960 0.003 0.000 0.299 148 G HA3 0.454 4.416 3.960 0.003 0.000 0.299 148 G C -0.789 174.162 174.900 0.086 0.000 1.298 148 G CA -0.852 44.363 45.100 0.192 0.000 0.952 148 G HN 0.355 nan 8.290 nan 0.000 0.477 149 K N -0.334 120.113 120.400 0.079 0.000 2.202 149 K HA 0.396 4.717 4.320 0.003 0.000 0.264 149 K C -0.986 175.634 176.600 0.033 0.000 1.010 149 K CA -0.595 55.725 56.287 0.056 0.000 0.940 149 K CB 0.622 33.148 32.500 0.043 0.000 0.983 149 K HN 0.455 nan 8.250 nan 0.000 0.475 150 Y N 4.841 125.087 120.300 -0.089 0.000 2.350 150 Y HA 0.347 4.899 4.550 0.003 0.000 0.340 150 Y C -1.197 174.680 175.900 -0.037 0.000 1.006 150 Y CA -0.613 57.399 58.100 -0.145 0.000 1.166 150 Y CB 0.436 38.773 38.460 -0.206 0.000 1.168 150 Y HN 0.397 nan 8.280 nan 0.000 0.502 151 L N 10.178 131.050 121.223 -0.584 0.000 2.301 151 L HA 0.430 4.772 4.340 0.003 0.000 0.278 151 L C -2.312 174.112 176.870 -0.744 0.000 1.022 151 L CA -2.110 52.435 54.840 -0.491 0.000 0.854 151 L CB 1.011 42.936 42.059 -0.223 0.000 1.226 151 L HN 0.527 nan 8.230 nan 0.000 0.429 152 P HA 0.148 nan 4.420 nan 0.000 0.274 152 P C -0.560 176.646 177.300 -0.157 0.000 1.237 152 P CA -0.217 62.592 63.100 -0.485 0.000 0.793 152 P CB 1.156 32.736 31.700 -0.199 0.000 0.977 153 T N 2.434 116.972 114.554 -0.027 0.000 2.770 153 T HA 0.400 4.752 4.350 0.003 0.000 0.283 153 T C -0.165 174.565 174.700 0.049 0.000 0.988 153 T CA -0.542 61.570 62.100 0.021 0.000 0.957 153 T CB 0.715 69.607 68.868 0.039 0.000 0.930 153 T HN 0.277 nan 8.240 nan 0.000 0.443 154 K N 2.852 123.289 120.400 0.060 0.000 2.422 154 K HA 0.579 4.901 4.320 0.003 0.000 0.251 154 K C -2.427 174.227 176.600 0.090 0.000 0.933 154 K CA -1.901 54.424 56.287 0.064 0.000 0.798 154 K CB 1.318 33.855 32.500 0.061 0.000 1.238 154 K HN 0.333 nan 8.250 nan 0.000 0.428 155 P HA -0.085 nan 4.420 nan 0.000 0.271 155 P C -0.914 176.451 177.300 0.108 0.000 1.212 155 P CA 0.208 63.295 63.100 -0.022 0.000 0.788 155 P CB 0.201 31.861 31.700 -0.066 0.000 0.865 156 F N 0.000 119.949 119.950 -0.001 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 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574