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 2ivb_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.675 125.249 120.570 0.006 0.000 2.880 2 I HA 0.093 4.266 4.170 0.005 0.000 0.296 2 I C -0.631 175.489 176.117 0.006 0.000 1.220 2 I CA 0.784 62.088 61.300 0.008 0.000 1.435 2 I CB 0.290 38.294 38.000 0.008 0.000 1.339 2 I HN 0.626 nan 8.210 nan 0.000 0.583 3 Q N 6.019 125.823 119.800 0.007 0.000 2.372 3 Q HA 0.486 4.829 4.340 0.005 0.000 0.273 3 Q C -1.096 174.906 176.000 0.004 0.000 1.078 3 Q CA -0.734 55.072 55.803 0.005 0.000 0.806 3 Q CB 2.180 30.921 28.738 0.005 0.000 1.332 3 Q HN 0.745 nan 8.270 nan 0.000 0.435 4 S N 0.869 116.570 115.700 0.001 0.000 2.570 4 S HA 0.614 5.087 4.470 0.005 0.000 0.286 4 S C -0.482 174.116 174.600 -0.003 0.000 1.099 4 S CA -0.902 57.297 58.200 -0.001 0.000 0.913 4 S CB 2.325 65.524 63.200 -0.002 0.000 1.085 4 S HN 0.354 nan 8.310 nan 0.000 0.480 5 Q N 0.967 120.764 119.800 -0.006 0.000 2.221 5 Q HA 0.497 4.840 4.340 0.005 0.000 0.242 5 Q C 0.702 176.697 176.000 -0.009 0.000 0.940 5 Q CA -0.464 55.335 55.803 -0.008 0.000 0.896 5 Q CB 1.645 30.377 28.738 -0.010 0.000 1.226 5 Q HN 0.938 nan 8.270 nan 0.000 0.463 6 I N -2.448 118.116 120.570 -0.009 0.000 4.526 6 I HA 0.334 4.507 4.170 0.005 0.000 0.330 6 I C 0.092 176.203 176.117 -0.010 0.000 1.323 6 I CA -0.240 61.055 61.300 -0.009 0.000 1.218 6 I CB 0.711 38.707 38.000 -0.007 0.000 1.233 6 I HN 0.257 nan 8.210 nan 0.000 0.430 7 N N 2.282 120.976 118.700 -0.010 0.000 2.483 7 N HA 0.277 5.020 4.740 0.005 0.000 0.267 7 N C 0.950 176.453 175.510 -0.012 0.000 0.998 7 N CA -0.796 52.248 53.050 -0.010 0.000 0.918 7 N CB 1.434 39.916 38.487 -0.008 0.000 1.215 7 N HN 0.289 nan 8.380 nan 0.000 0.500 8 R N 2.884 123.376 120.500 -0.014 0.000 2.159 8 R HA -0.079 4.264 4.340 0.005 0.000 0.237 8 R C 0.339 176.630 176.300 -0.014 0.000 1.131 8 R CA 1.072 57.162 56.100 -0.017 0.000 0.982 8 R CB -0.347 29.941 30.300 -0.020 0.000 0.868 8 R HN 0.364 nan 8.270 nan 0.000 0.453 9 N N 1.139 119.833 118.700 -0.011 0.000 2.289 9 N HA -0.099 4.644 4.740 0.005 0.000 0.184 9 N C 1.646 177.152 175.510 -0.008 0.000 1.016 9 N CA 1.065 54.109 53.050 -0.009 0.000 0.872 9 N CB -0.115 38.367 38.487 -0.007 0.000 0.973 9 N HN 0.245 nan 8.380 nan 0.000 0.433 10 I N 1.045 121.611 120.570 -0.008 0.000 2.142 10 I HA -0.181 3.992 4.170 0.005 0.000 0.240 10 I C 2.087 178.199 176.117 -0.008 0.000 1.078 10 I CA 1.167 62.463 61.300 -0.007 0.000 1.343 10 I CB -0.711 37.285 38.000 -0.006 0.000 1.046 10 I HN 0.110 nan 8.210 nan 0.000 0.405 11 R N 0.444 120.937 120.500 -0.011 0.000 2.148 11 R HA 0.037 4.380 4.340 0.005 0.000 0.223 11 R C 2.258 178.550 176.300 -0.013 0.000 1.088 11 R CA 0.622 56.714 56.100 -0.014 0.000 0.985 11 R CB -0.485 29.803 30.300 -0.021 0.000 0.880 11 R HN 0.405 nan 8.270 nan 0.000 0.451 12 L N 0.487 121.702 121.223 -0.013 0.000 2.109 12 L HA -0.145 4.198 4.340 0.005 0.000 0.207 12 L C 1.713 178.581 176.870 -0.004 0.000 1.086 12 L CA 1.080 55.914 54.840 -0.010 0.000 0.760 12 L CB -0.403 41.649 42.059 -0.012 0.000 0.910 12 L HN 0.028 nan 8.230 nan 0.000 0.437 13 D N 0.214 120.612 120.400 -0.003 0.000 2.117 13 D HA -0.178 4.465 4.640 0.005 0.000 0.197 13 D C 2.068 178.369 176.300 0.002 0.000 0.987 13 D CA 1.003 55.003 54.000 -0.000 0.000 0.829 13 D CB -0.140 40.659 40.800 -0.001 0.000 0.961 13 D HN 0.103 nan 8.370 nan 0.000 0.460 14 L N 1.174 122.397 121.223 0.000 0.000 2.042 14 L HA -0.150 4.193 4.340 0.005 0.000 0.210 14 L C 2.124 178.999 176.870 0.008 0.000 1.076 14 L CA 1.972 56.814 54.840 0.003 0.000 0.749 14 L CB -0.953 41.106 42.059 0.000 0.000 0.893 14 L HN -0.013 nan 8.230 nan 0.000 0.432 15 A N -0.668 122.157 122.820 0.008 0.000 1.917 15 A HA -0.264 4.059 4.320 0.005 0.000 0.219 15 A C 2.004 179.604 177.584 0.026 0.000 1.182 15 A CA 2.080 54.129 52.037 0.019 0.000 0.633 15 A CB -0.947 18.059 19.000 0.010 0.000 0.819 15 A HN 0.592 nan 8.150 nan 0.000 0.448 16 D N 0.016 120.426 120.400 0.017 0.000 2.144 16 D HA -0.052 4.591 4.640 0.005 0.000 0.199 16 D C 2.229 178.537 176.300 0.014 0.000 0.984 16 D CA 1.442 55.452 54.000 0.018 0.000 0.834 16 D CB -0.502 40.305 40.800 0.012 0.000 0.955 16 D HN 0.454 nan 8.370 nan 0.000 0.465 17 A N 0.903 123.729 122.820 0.010 0.000 1.908 17 A HA -0.158 4.165 4.320 0.005 0.000 0.218 17 A C 2.382 179.970 177.584 0.006 0.000 1.181 17 A CA 0.969 53.009 52.037 0.006 0.000 0.627 17 A CB -0.735 18.267 19.000 0.005 0.000 0.818 17 A HN 0.186 nan 8.150 nan 0.000 0.445 18 I N -0.329 120.249 120.570 0.014 0.000 2.252 18 I HA -0.240 3.933 4.170 0.005 0.000 0.245 18 I C 2.323 178.445 176.117 0.007 0.000 1.102 18 I CA 1.016 62.325 61.300 0.016 0.000 1.385 18 I CB -0.263 37.758 38.000 0.036 0.000 1.064 18 I HN 0.296 nan 8.210 nan 0.000 0.414 19 L N -0.237 120.999 121.223 0.022 0.000 2.083 19 L HA -0.216 4.127 4.340 0.005 0.000 0.209 19 L C 2.549 179.410 176.870 -0.015 0.000 1.083 19 L CA 0.899 55.746 54.840 0.012 0.000 0.752 19 L CB -0.515 41.572 42.059 0.047 0.000 0.899 19 L HN 0.300 nan 8.230 nan 0.000 0.433 20 L N -0.606 120.613 121.223 -0.007 0.000 2.027 20 L HA -0.180 4.163 4.340 0.005 0.000 0.206 20 L C 2.767 179.624 176.870 -0.022 0.000 1.074 20 L CA 1.960 56.793 54.840 -0.012 0.000 0.745 20 L CB -0.560 41.495 42.059 -0.005 0.000 0.898 20 L HN 0.155 nan 8.230 nan 0.000 0.433 21 S N -0.750 114.938 115.700 -0.021 0.000 2.382 21 S HA -0.280 4.193 4.470 0.005 0.000 0.228 21 S C 2.223 176.797 174.600 -0.044 0.000 1.027 21 S CA 1.745 59.930 58.200 -0.026 0.000 0.991 21 S CB -0.391 62.798 63.200 -0.018 0.000 0.823 21 S HN 0.543 nan 8.310 nan 0.000 0.469 22 K N 0.539 120.901 120.400 -0.063 0.000 2.026 22 K HA -0.052 4.271 4.320 0.005 0.000 0.208 22 K C 2.191 178.728 176.600 -0.104 0.000 1.048 22 K CA 1.325 57.547 56.287 -0.110 0.000 0.929 22 K CB -0.591 31.798 32.500 -0.185 0.000 0.713 22 K HN 0.403 nan 8.250 nan 0.000 0.439 23 A N 1.351 124.123 122.820 -0.081 0.000 1.898 23 A HA -0.151 4.172 4.320 0.005 0.000 0.216 23 A C 1.945 179.502 177.584 -0.046 0.000 1.181 23 A CA 1.626 53.625 52.037 -0.063 0.000 0.620 23 A CB -0.368 18.607 19.000 -0.042 0.000 0.819 23 A HN 0.324 nan 8.150 nan 0.000 0.442 24 K N -0.149 120.229 120.400 -0.037 0.000 2.057 24 K HA -0.116 4.207 4.320 0.005 0.000 0.207 24 K C 1.604 178.185 176.600 -0.030 0.000 1.049 24 K CA 1.630 57.900 56.287 -0.028 0.000 0.931 24 K CB -0.132 32.355 32.500 -0.022 0.000 0.714 24 K HN 0.411 nan 8.250 nan 0.000 0.440 25 K N 0.561 120.938 120.400 -0.038 0.000 2.444 25 K HA -0.049 4.274 4.320 0.005 0.000 0.193 25 K C -0.205 176.367 176.600 -0.045 0.000 1.024 25 K CA 0.279 56.544 56.287 -0.038 0.000 1.077 25 K CB 0.189 32.666 32.500 -0.039 0.000 0.833 25 K HN 0.053 nan 8.250 nan 0.000 0.517 26 D N 0.968 121.335 120.400 -0.054 0.000 2.689 26 D HA -0.158 4.485 4.640 0.005 0.000 0.237 26 D C -1.178 175.080 176.300 -0.069 0.000 1.148 26 D CA 0.416 54.382 54.000 -0.057 0.000 0.656 26 D CB -0.690 40.088 40.800 -0.037 0.000 1.050 26 D HN -0.058 nan 8.370 nan 0.000 0.426 27 L N 0.365 121.528 121.223 -0.100 0.000 2.399 27 L HA 0.552 4.895 4.340 0.005 0.000 0.265 27 L C 1.081 177.843 176.870 -0.180 0.000 1.089 27 L CA -0.585 54.185 54.840 -0.117 0.000 0.802 27 L CB 1.421 43.407 42.059 -0.121 0.000 1.180 27 L HN 0.255 nan 8.230 nan 0.000 0.454 28 S N 0.180 115.793 115.700 -0.144 0.000 2.651 28 S HA 0.448 4.921 4.470 0.005 0.000 0.291 28 S C 1.065 175.563 174.600 -0.170 0.000 1.141 28 S CA -0.506 57.600 58.200 -0.157 0.000 1.027 28 S CB 0.501 63.684 63.200 -0.029 0.000 1.043 28 S HN 0.381 nan 8.310 nan 0.000 0.530 29 F N 0.850 120.804 119.950 0.007 0.000 2.171 29 F HA -0.032 4.499 4.527 0.005 0.000 0.300 29 F C 2.830 178.637 175.800 0.012 0.000 1.090 29 F CA 1.312 59.316 58.000 0.007 0.000 1.293 29 F CB -0.657 38.346 39.000 0.005 0.000 1.013 29 F HN 0.781 nan 8.300 nan 0.000 0.486 30 A N 0.638 123.564 122.820 0.177 0.000 1.908 30 A HA -0.242 4.081 4.320 0.005 0.000 0.218 30 A C 2.185 179.811 177.584 0.071 0.000 1.181 30 A CA 1.976 54.077 52.037 0.107 0.000 0.627 30 A CB -0.851 18.196 19.000 0.078 0.000 0.818 30 A HN 0.561 nan 8.150 nan 0.000 0.445 31 E N -0.226 120.000 120.200 0.043 0.000 2.216 31 E HA -0.080 4.273 4.350 0.005 0.000 0.192 31 E C 1.843 178.459 176.600 0.026 0.000 0.988 31 E CA 1.005 57.419 56.400 0.024 0.000 0.834 31 E CB -0.428 29.274 29.700 0.003 0.000 0.772 31 E HN 0.617 nan 8.360 nan 0.000 0.479 32 I N 2.007 122.596 120.570 0.031 0.000 2.286 32 I HA -0.225 3.948 4.170 0.005 0.000 0.248 32 I C 2.635 178.793 176.117 0.068 0.000 1.115 32 I CA 1.362 62.689 61.300 0.044 0.000 1.392 32 I CB -0.213 37.819 38.000 0.053 0.000 1.065 32 I HN 0.191 nan 8.210 nan 0.000 0.418 33 A N -0.459 122.414 122.820 0.089 0.000 2.067 33 A HA -0.131 4.192 4.320 0.005 0.000 0.217 33 A C 0.955 178.578 177.584 0.064 0.000 1.156 33 A CA 0.282 52.373 52.037 0.089 0.000 0.683 33 A CB -0.581 18.482 19.000 0.105 0.000 0.808 33 A HN 0.388 nan 8.150 nan 0.000 0.455 34 D N -0.863 119.568 120.400 0.052 0.000 2.531 34 D HA 0.326 4.969 4.640 0.005 0.000 0.239 34 D C 1.293 177.612 176.300 0.032 0.000 1.144 34 D CA 1.816 55.839 54.000 0.037 0.000 0.869 34 D CB 0.031 40.848 40.800 0.029 0.000 1.160 34 D HN 0.554 nan 8.370 nan 0.000 0.484 35 G N 2.428 111.245 108.800 0.028 0.000 2.195 35 G HA2 -0.338 3.625 3.960 0.005 0.000 0.246 35 G HA3 -0.338 3.625 3.960 0.005 0.000 0.246 35 G C 1.139 176.055 174.900 0.026 0.000 0.984 35 G CA 0.832 45.946 45.100 0.023 0.000 0.633 35 G HN 0.779 nan 8.290 nan 0.000 0.525 36 T N -1.808 112.767 114.554 0.036 0.000 3.067 36 T HA 0.397 4.750 4.350 0.005 0.000 0.261 36 T C 2.545 177.262 174.700 0.030 0.000 1.110 36 T CA 1.738 63.863 62.100 0.041 0.000 1.113 36 T CB 0.031 68.939 68.868 0.067 0.000 0.917 36 T HN 2.225 nan 8.240 nan 0.000 0.499 37 G N 1.141 109.954 108.800 0.022 0.000 2.155 37 G HA2 -0.201 3.762 3.960 0.005 0.000 0.257 37 G HA3 -0.201 3.762 3.960 0.005 0.000 0.257 37 G C -0.121 174.777 174.900 -0.003 0.000 0.983 37 G CA 0.449 45.552 45.100 0.005 0.000 0.676 37 G HN 0.653 nan 8.290 nan 0.000 0.528 38 L N -0.050 121.188 121.223 0.025 0.000 2.354 38 L HA 0.798 5.141 4.340 0.005 0.000 0.269 38 L C 0.916 177.829 176.870 0.072 0.000 1.005 38 L CA -0.841 54.019 54.840 0.032 0.000 0.819 38 L CB 1.928 44.047 42.059 0.100 0.000 1.311 38 L HN 0.254 nan 8.230 nan 0.000 0.423 39 A N 1.167 124.030 122.820 0.072 0.000 2.483 39 A HA 0.087 4.410 4.320 0.005 0.000 0.238 39 A C 1.232 178.889 177.584 0.121 0.000 1.070 39 A CA 0.122 52.209 52.037 0.083 0.000 0.770 39 A CB 0.168 19.210 19.000 0.071 0.000 1.008 39 A HN 0.980 nan 8.150 nan 0.000 0.497 40 E N 2.034 122.284 120.200 0.083 0.000 2.118 40 E HA -0.179 4.174 4.350 0.005 0.000 0.195 40 E C 1.683 178.310 176.600 0.045 0.000 0.992 40 E CA 1.513 57.960 56.400 0.078 0.000 0.804 40 E CB -0.318 29.425 29.700 0.072 0.000 0.741 40 E HN 0.664 nan 8.360 nan 0.000 0.458 41 A N 0.666 123.510 122.820 0.040 0.000 1.930 41 A HA -0.072 4.251 4.320 0.005 0.000 0.217 41 A C 1.963 179.556 177.584 0.015 0.000 1.175 41 A CA 1.046 53.081 52.037 -0.004 0.000 0.627 41 A CB -0.779 18.227 19.000 0.009 0.000 0.815 41 A HN 0.434 nan 8.150 nan 0.000 0.443 42 F N 0.664 120.604 119.950 -0.018 0.000 2.113 42 F HA -0.134 4.396 4.527 0.006 0.000 0.297 42 F C 2.245 178.038 175.800 -0.011 0.000 1.103 42 F CA 1.967 59.962 58.000 -0.007 0.000 1.248 42 F CB -0.219 38.784 39.000 0.005 0.000 0.999 42 F HN 0.030 nan 8.300 nan 0.000 0.475 43 V N -0.315 119.657 119.914 0.096 0.000 2.295 43 V HA -0.310 3.813 4.120 0.005 0.000 0.246 43 V C 2.313 178.365 176.094 -0.070 0.000 1.049 43 V CA 2.366 64.686 62.300 0.034 0.000 1.024 43 V CB -1.264 30.636 31.823 0.129 0.000 0.648 43 V HN 0.405 nan 8.190 nan 0.000 0.447 44 T N 0.590 115.091 114.554 -0.089 0.000 2.684 44 T HA -0.198 4.155 4.350 0.005 0.000 0.267 44 T C 2.089 176.640 174.700 -0.248 0.000 1.036 44 T CA 1.785 63.754 62.100 -0.219 0.000 1.148 44 T CB -0.493 68.105 68.868 -0.448 0.000 0.863 44 T HN 0.579 nan 8.240 nan 0.000 0.436 45 A N 1.422 124.082 122.820 -0.267 0.000 1.940 45 A HA 0.105 4.428 4.320 0.005 0.000 0.219 45 A C 2.646 180.065 177.584 -0.274 0.000 1.176 45 A CA 1.940 53.815 52.037 -0.271 0.000 0.631 45 A CB -1.129 17.704 19.000 -0.277 0.000 0.814 45 A HN 0.519 nan 8.150 nan 0.000 0.446 46 A N 0.019 122.627 122.820 -0.353 0.000 1.883 46 A HA -0.094 4.229 4.320 0.005 0.000 0.217 46 A C 2.145 179.653 177.584 -0.128 0.000 1.186 46 A CA 1.562 53.440 52.037 -0.266 0.000 0.624 46 A CB -0.731 18.100 19.000 -0.281 0.000 0.822 46 A HN 0.496 nan 8.150 nan 0.000 0.444 47 L N -0.785 120.391 121.223 -0.078 0.000 2.081 47 L HA -0.179 4.164 4.340 0.005 0.000 0.212 47 L C 1.922 178.783 176.870 -0.014 0.000 1.080 47 L CA 1.038 55.876 54.840 -0.004 0.000 0.754 47 L CB -0.555 41.557 42.059 0.089 0.000 0.893 47 L HN 0.356 nan 8.230 nan 0.000 0.433 48 L N -0.387 120.799 121.223 -0.060 0.000 2.612 48 L HA 0.190 4.533 4.340 0.005 0.000 0.230 48 L C 1.290 178.120 176.870 -0.067 0.000 1.140 48 L CA 0.434 55.239 54.840 -0.059 0.000 0.896 48 L CB -0.289 41.711 42.059 -0.098 0.000 1.065 48 L HN 0.487 nan 8.230 nan 0.000 0.447 49 G N -0.140 108.614 108.800 -0.076 0.000 2.131 49 G HA2 -0.225 3.738 3.960 0.005 0.000 0.223 49 G HA3 -0.225 3.738 3.960 0.005 0.000 0.223 49 G C 0.684 175.533 174.900 -0.085 0.000 0.990 49 G CA -0.049 45.010 45.100 -0.067 0.000 0.671 49 G HN 0.349 nan 8.290 nan 0.000 0.521 50 Q N -0.829 118.897 119.800 -0.122 0.000 2.217 50 Q HA 0.264 4.607 4.340 0.005 0.000 0.217 50 Q C 0.805 176.711 176.000 -0.157 0.000 0.844 50 Q CA 0.667 56.395 55.803 -0.126 0.000 0.957 50 Q CB 0.864 29.523 28.738 -0.131 0.000 1.127 50 Q HN 0.664 nan 8.270 nan 0.000 0.503 51 Q N -0.561 119.112 119.800 -0.211 0.000 2.565 51 Q HA 0.724 5.067 4.340 0.005 0.000 0.294 51 Q C -1.346 174.556 176.000 -0.164 0.000 1.005 51 Q CA -0.673 54.978 55.803 -0.253 0.000 0.771 51 Q CB 2.050 30.366 28.738 -0.703 0.000 1.486 51 Q HN 0.044 nan 8.270 nan 0.000 0.422 52 A N 1.345 124.144 122.820 -0.035 0.000 2.304 52 A HA 0.711 5.034 4.320 0.005 0.000 0.323 52 A C -0.620 177.042 177.584 0.131 0.000 1.195 52 A CA -0.528 51.530 52.037 0.035 0.000 0.826 52 A CB 0.482 19.519 19.000 0.062 0.000 1.184 52 A HN 0.554 nan 8.150 nan 0.000 0.496 53 L N 3.527 124.807 121.223 0.095 0.000 2.326 53 L HA 0.346 4.689 4.340 0.005 0.000 0.278 53 L C -1.934 175.007 176.870 0.119 0.000 1.092 53 L CA -1.900 53.034 54.840 0.158 0.000 0.810 53 L CB 1.225 43.345 42.059 0.102 0.000 1.153 53 L HN 0.479 nan 8.230 nan 0.000 0.439 54 P HA -0.015 nan 4.420 nan 0.000 0.270 54 P C 0.189 177.521 177.300 0.052 0.000 1.227 54 P CA -0.110 63.030 63.100 0.066 0.000 0.788 54 P CB 0.651 32.379 31.700 0.047 0.000 0.926 55 A N 1.442 124.283 122.820 0.035 0.000 1.883 55 A HA -0.225 4.098 4.320 0.005 0.000 0.217 55 A C 1.748 179.349 177.584 0.028 0.000 1.186 55 A CA 2.048 54.102 52.037 0.028 0.000 0.624 55 A CB -1.337 17.675 19.000 0.020 0.000 0.822 55 A HN 0.498 nan 8.150 nan 0.000 0.444 56 D N -0.006 120.409 120.400 0.026 0.000 2.117 56 D HA -0.054 4.589 4.640 0.005 0.000 0.197 56 D C 2.222 178.541 176.300 0.031 0.000 0.987 56 D CA 1.603 55.617 54.000 0.024 0.000 0.829 56 D CB -0.460 40.351 40.800 0.019 0.000 0.961 56 D HN 0.437 nan 8.370 nan 0.000 0.460 57 A N 0.957 123.803 122.820 0.043 0.000 1.930 57 A HA 0.035 4.358 4.320 0.005 0.000 0.217 57 A C 2.305 179.921 177.584 0.052 0.000 1.175 57 A CA 1.938 54.008 52.037 0.056 0.000 0.627 57 A CB -0.632 18.419 19.000 0.084 0.000 0.815 57 A HN 0.221 nan 8.150 nan 0.000 0.443 58 A N -0.046 122.804 122.820 0.049 0.000 1.908 58 A HA -0.186 4.137 4.320 0.005 0.000 0.218 58 A C 2.251 179.852 177.584 0.029 0.000 1.181 58 A CA 1.591 53.651 52.037 0.038 0.000 0.627 58 A CB -0.482 18.538 19.000 0.034 0.000 0.818 58 A HN 0.539 nan 8.150 nan 0.000 0.445 59 R N -1.331 119.185 120.500 0.026 0.000 2.081 59 R HA -0.088 4.255 4.340 0.005 0.000 0.235 59 R C 2.153 178.465 176.300 0.020 0.000 1.131 59 R CA 1.461 57.573 56.100 0.020 0.000 0.960 59 R CB -0.485 29.825 30.300 0.017 0.000 0.856 59 R HN 0.515 nan 8.270 nan 0.000 0.436 60 L N 0.715 121.953 121.223 0.024 0.000 2.027 60 L HA -0.140 4.203 4.340 0.005 0.000 0.206 60 L C 2.357 179.241 176.870 0.024 0.000 1.074 60 L CA 1.288 56.142 54.840 0.023 0.000 0.745 60 L CB -0.228 41.848 42.059 0.027 0.000 0.898 60 L HN 0.067 nan 8.230 nan 0.000 0.433 61 V N -2.578 117.355 119.914 0.031 0.000 2.427 61 V HA -0.030 4.093 4.120 0.005 0.000 0.248 61 V C 2.307 178.414 176.094 0.021 0.000 1.051 61 V CA 1.644 63.963 62.300 0.031 0.000 1.048 61 V CB -1.889 29.960 31.823 0.043 0.000 0.666 61 V HN 0.414 nan 8.190 nan 0.000 0.456 62 G N 0.078 108.889 108.800 0.020 0.000 2.440 62 G HA2 -0.167 3.796 3.960 0.005 0.000 0.218 62 G HA3 -0.167 3.796 3.960 0.005 0.000 0.218 62 G C 1.748 176.653 174.900 0.009 0.000 1.154 62 G CA 1.339 46.447 45.100 0.014 0.000 0.767 62 G HN 0.922 nan 8.290 nan 0.000 0.552 63 A N 0.852 123.678 122.820 0.010 0.000 1.902 63 A HA -0.005 4.318 4.320 0.005 0.000 0.217 63 A C 2.290 179.876 177.584 0.004 0.000 1.181 63 A CA 1.986 54.027 52.037 0.006 0.000 0.623 63 A CB -0.395 18.610 19.000 0.008 0.000 0.818 63 A HN 0.372 nan 8.150 nan 0.000 0.443 64 K N -0.856 119.547 120.400 0.005 0.000 2.113 64 K HA -0.069 4.254 4.320 0.005 0.000 0.208 64 K C 1.242 177.838 176.600 -0.007 0.000 1.047 64 K CA 1.488 57.775 56.287 -0.001 0.000 0.928 64 K CB -0.247 32.254 32.500 0.002 0.000 0.716 64 K HN 0.456 nan 8.250 nan 0.000 0.446 65 L N 0.173 121.394 121.223 -0.004 0.000 2.693 65 L HA 0.073 4.416 4.340 0.005 0.000 0.235 65 L C -0.643 176.223 176.870 -0.006 0.000 1.127 65 L CA -0.158 54.677 54.840 -0.009 0.000 0.914 65 L CB 0.373 42.428 42.059 -0.005 0.000 1.193 65 L HN 0.119 nan 8.230 nan 0.000 0.502 66 D N 0.909 121.308 120.400 -0.003 0.000 2.746 66 D HA -0.160 4.483 4.640 0.005 0.000 0.236 66 D C -0.265 176.034 176.300 -0.001 0.000 1.129 66 D CA 0.860 54.859 54.000 -0.002 0.000 0.691 66 D CB -1.238 39.559 40.800 -0.005 0.000 1.077 66 D HN 0.180 nan 8.370 nan 0.000 0.432 67 L N 0.564 121.788 121.223 0.002 0.000 2.375 67 L HA 0.313 4.656 4.340 0.005 0.000 0.271 67 L C 1.261 178.133 176.870 0.004 0.000 1.107 67 L CA -0.882 53.960 54.840 0.003 0.000 0.806 67 L CB 0.703 42.766 42.059 0.006 0.000 1.146 67 L HN 0.007 nan 8.230 nan 0.000 0.447 68 D N 0.515 120.916 120.400 0.003 0.000 2.398 68 D HA 0.019 4.662 4.640 0.005 0.000 0.247 68 D C 0.607 176.909 176.300 0.004 0.000 1.227 68 D CA -0.441 53.561 54.000 0.003 0.000 0.980 68 D CB 0.745 41.546 40.800 0.002 0.000 1.106 68 D HN 0.340 nan 8.370 nan 0.000 0.493 69 E N -0.349 119.854 120.200 0.004 0.000 2.106 69 E HA -0.122 4.231 4.350 0.005 0.000 0.192 69 E C 1.238 177.841 176.600 0.005 0.000 0.984 69 E CA 0.896 57.299 56.400 0.005 0.000 0.806 69 E CB -0.164 29.539 29.700 0.004 0.000 0.750 69 E HN 0.489 nan 8.360 nan 0.000 0.458 70 D N 0.210 120.612 120.400 0.004 0.000 2.144 70 D HA -0.057 4.586 4.640 0.005 0.000 0.200 70 D C 2.004 178.306 176.300 0.004 0.000 0.978 70 D CA 0.810 54.812 54.000 0.003 0.000 0.833 70 D CB -0.140 40.661 40.800 0.002 0.000 0.961 70 D HN -0.028 nan 8.370 nan 0.000 0.470 71 S N 0.185 115.888 115.700 0.004 0.000 2.356 71 S HA -0.085 4.388 4.470 0.005 0.000 0.223 71 S C 2.179 176.783 174.600 0.007 0.000 1.032 71 S CA 0.509 58.712 58.200 0.005 0.000 1.005 71 S CB -0.158 63.045 63.200 0.005 0.000 0.867 71 S HN 0.264 nan 8.310 nan 0.000 0.449 72 I N 1.057 121.632 120.570 0.008 0.000 2.208 72 I HA -0.195 3.978 4.170 0.005 0.000 0.245 72 I C 2.307 178.430 176.117 0.011 0.000 1.097 72 I CA 0.816 62.122 61.300 0.011 0.000 1.363 72 I CB -0.319 37.687 38.000 0.011 0.000 1.051 72 I HN 0.224 nan 8.210 nan 0.000 0.413 73 L N 0.612 121.841 121.223 0.009 0.000 2.046 73 L HA -0.191 4.152 4.340 0.005 0.000 0.208 73 L C 2.291 179.166 176.870 0.008 0.000 1.077 73 L CA 1.833 56.678 54.840 0.009 0.000 0.747 73 L CB -0.513 41.550 42.059 0.006 0.000 0.896 73 L HN 0.145 nan 8.230 nan 0.000 0.432 74 L N -1.375 119.852 121.223 0.005 0.000 2.083 74 L HA -0.234 4.109 4.340 0.005 0.000 0.209 74 L C 2.440 179.310 176.870 0.001 0.000 1.083 74 L CA 1.020 55.861 54.840 0.002 0.000 0.752 74 L CB -0.446 41.614 42.059 -0.000 0.000 0.899 74 L HN 0.302 nan 8.230 nan 0.000 0.433 75 L N -0.760 120.465 121.223 0.004 0.000 2.265 75 L HA -0.227 4.116 4.340 0.005 0.000 0.215 75 L C 2.301 179.177 176.870 0.010 0.000 1.117 75 L CA 1.073 55.914 54.840 0.003 0.000 0.782 75 L CB -0.294 41.770 42.059 0.008 0.000 0.914 75 L HN 0.385 nan 8.230 nan 0.000 0.441 76 Q N -1.057 118.753 119.800 0.016 0.000 2.424 76 Q HA 0.101 4.444 4.340 0.005 0.000 0.204 76 Q C 0.523 176.536 176.000 0.021 0.000 0.933 76 Q CA 0.045 55.863 55.803 0.025 0.000 0.929 76 Q CB 0.263 29.015 28.738 0.024 0.000 1.037 76 Q HN 0.464 nan 8.270 nan 0.000 0.511 77 M N 1.203 120.809 119.600 0.011 0.000 2.243 77 M HA 0.078 4.561 4.480 0.005 0.000 0.341 77 M C -0.111 176.192 176.300 0.006 0.000 1.130 77 M CA -0.221 55.084 55.300 0.007 0.000 1.162 77 M CB 0.677 33.278 32.600 0.001 0.000 1.497 77 M HN -0.008 nan 8.290 nan 0.000 0.456 78 I N 5.115 125.690 120.570 0.007 0.000 2.587 78 I HA 0.118 4.291 4.170 0.005 0.000 0.284 78 I C -1.818 174.295 176.117 -0.006 0.000 1.134 78 I CA -2.185 59.118 61.300 0.006 0.000 1.410 78 I CB -0.668 37.337 38.000 0.009 0.000 1.392 78 I HN 0.347 nan 8.210 nan 0.000 0.545 79 P HA 0.102 nan 4.420 nan 0.000 0.276 79 P C -0.451 176.835 177.300 -0.023 0.000 1.244 79 P CA -0.738 62.348 63.100 -0.024 0.000 0.801 79 P CB 1.422 33.098 31.700 -0.040 0.000 1.006 80 L N 3.275 124.485 121.223 -0.023 0.000 2.385 80 L HA 0.197 4.540 4.340 0.005 0.000 0.285 80 L C 0.573 177.425 176.870 -0.030 0.000 1.125 80 L CA -0.071 54.755 54.840 -0.023 0.000 0.890 80 L CB -0.919 41.128 42.059 -0.019 0.000 1.251 80 L HN 0.410 nan 8.230 nan 0.000 0.445 81 R N 3.304 123.783 120.500 -0.035 0.000 2.582 81 R HA 0.590 4.933 4.340 0.005 0.000 0.271 81 R C 0.112 176.387 176.300 -0.041 0.000 1.078 81 R CA 0.065 56.138 56.100 -0.045 0.000 1.127 81 R CB 0.855 31.123 30.300 -0.052 0.000 1.038 81 R HN 0.850 nan 8.270 nan 0.000 0.500 82 G N 0.428 109.201 108.800 -0.046 0.000 2.486 82 G HA2 -0.099 3.864 3.960 0.005 0.000 0.220 82 G HA3 -0.099 3.864 3.960 0.005 0.000 0.220 82 G C 0.145 175.022 174.900 -0.039 0.000 1.313 82 G CA -0.456 44.620 45.100 -0.040 0.000 1.187 82 G HN 0.839 nan 8.290 nan 0.000 0.599 83 C N 1.343 120.617 119.300 -0.044 0.000 2.634 83 C HA 0.560 5.024 4.460 0.005 0.000 0.268 83 C C 1.359 176.331 174.990 -0.030 0.000 1.322 83 C CA -0.450 58.542 59.018 -0.042 0.000 1.737 83 C CB -1.214 26.492 27.740 -0.056 0.000 1.976 83 C HN 0.603 nan 8.230 nan 0.000 0.547 84 I N 2.962 123.516 120.570 -0.026 0.000 2.471 84 I HA 0.130 4.303 4.170 0.005 0.000 0.286 84 I C 1.439 177.544 176.117 -0.020 0.000 1.079 84 I CA 0.381 61.669 61.300 -0.020 0.000 1.398 84 I CB 0.606 38.593 38.000 -0.021 0.000 1.403 84 I HN 0.213 nan 8.210 nan 0.000 0.530 85 D N 3.982 124.372 120.400 -0.016 0.000 2.092 85 D HA -0.236 4.407 4.640 0.005 0.000 0.193 85 D C 0.591 176.881 176.300 -0.017 0.000 0.994 85 D CA 1.696 55.687 54.000 -0.014 0.000 0.828 85 D CB 0.244 41.038 40.800 -0.011 0.000 0.963 85 D HN 0.589 nan 8.370 nan 0.000 0.450 86 D N -1.699 118.687 120.400 -0.022 0.000 2.714 86 D HA 0.260 4.903 4.640 0.005 0.000 0.264 86 D C 0.007 176.284 176.300 -0.038 0.000 1.231 86 D CA -0.305 53.680 54.000 -0.025 0.000 0.802 86 D CB -0.165 40.622 40.800 -0.022 0.000 1.319 86 D HN 0.206 nan 8.370 nan 0.000 0.528 87 R N 0.089 120.567 120.500 -0.037 0.000 3.075 87 R HA -0.229 4.114 4.340 0.005 0.000 0.235 87 R C 0.080 176.318 176.300 -0.103 0.000 0.799 87 R CA 1.752 57.826 56.100 -0.044 0.000 1.783 87 R CB -1.312 28.971 30.300 -0.027 0.000 1.344 87 R HN 0.388 nan 8.270 nan 0.000 0.587 88 I N 2.319 122.794 120.570 -0.157 0.000 2.389 88 I HA 0.316 4.489 4.170 0.005 0.000 0.288 88 I C -2.273 173.749 176.117 -0.157 0.000 0.999 88 I CA -2.399 58.706 61.300 -0.326 0.000 1.129 88 I CB 1.818 39.592 38.000 -0.376 0.000 1.288 88 I HN -0.141 nan 8.210 nan 0.000 0.444 89 P HA 0.046 nan 4.420 nan 0.000 0.266 89 P C 0.785 178.135 177.300 0.084 0.000 1.195 89 P CA -0.091 63.026 63.100 0.029 0.000 0.768 89 P CB 0.583 32.342 31.700 0.099 0.000 0.838 90 T N -2.058 112.521 114.554 0.043 0.000 3.044 90 T HA 0.011 4.364 4.350 0.005 0.000 0.255 90 T C 0.500 175.224 174.700 0.040 0.000 1.073 90 T CA 0.137 62.248 62.100 0.017 0.000 1.125 90 T CB -0.536 68.328 68.868 -0.006 0.000 0.908 90 T HN 0.327 nan 8.240 nan 0.000 0.480 91 D N 2.884 123.329 120.400 0.074 0.000 2.383 91 D HA 0.223 4.866 4.640 0.005 0.000 0.252 91 D C -1.552 174.829 176.300 0.135 0.000 1.166 91 D CA -2.044 52.006 54.000 0.082 0.000 0.879 91 D CB 1.414 42.262 40.800 0.080 0.000 1.164 91 D HN -0.034 nan 8.370 nan 0.000 0.462 92 P HA -0.170 nan 4.420 nan 0.000 0.216 92 P C 1.121 178.527 177.300 0.178 0.000 1.153 92 P CA 1.413 64.594 63.100 0.135 0.000 0.858 92 P CB 0.113 31.856 31.700 0.072 0.000 0.789 93 T N -0.909 113.736 114.554 0.152 0.000 2.652 93 T HA -0.165 4.188 4.350 0.005 0.000 0.267 93 T C 1.824 176.697 174.700 0.289 0.000 1.039 93 T CA 1.566 63.775 62.100 0.181 0.000 1.153 93 T CB -0.801 68.162 68.868 0.157 0.000 0.863 93 T HN 0.107 nan 8.240 nan 0.000 0.428 94 M N -0.400 119.356 119.600 0.260 0.000 2.132 94 M HA -0.026 4.457 4.480 0.005 0.000 0.263 94 M C 2.213 178.702 176.300 0.315 0.000 1.065 94 M CA 1.444 56.922 55.300 0.297 0.000 1.122 94 M CB -0.486 32.210 32.600 0.160 0.000 1.365 94 M HN 0.212 nan 8.290 nan 0.000 0.411 95 Y N 1.586 121.987 120.300 0.168 0.000 2.151 95 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 95 Y C 2.393 178.395 175.900 0.171 0.000 1.166 95 Y CA 1.746 59.940 58.100 0.155 0.000 1.163 95 Y CB -0.148 38.364 38.460 0.087 0.000 0.974 95 Y HN 0.070 nan 8.280 nan 0.000 0.511 96 R N -0.416 120.132 120.500 0.080 0.000 2.127 96 R HA -0.195 4.148 4.340 0.005 0.000 0.238 96 R C 2.091 178.211 176.300 -0.300 0.000 1.134 96 R CA 1.627 57.646 56.100 -0.135 0.000 0.975 96 R CB -1.502 28.655 30.300 -0.238 0.000 0.865 96 R HN 0.443 nan 8.270 nan 0.000 0.447 97 F N -0.896 119.038 119.950 -0.026 0.000 2.206 97 F HA -0.143 4.385 4.527 0.002 0.000 0.298 97 F C 2.359 178.119 175.800 -0.068 0.000 1.090 97 F CA 0.873 58.857 58.000 -0.027 0.000 1.323 97 F CB -0.758 38.243 39.000 0.003 0.000 1.028 97 F HN -0.005 nan 8.300 nan 0.000 0.492 98 Y N 1.172 121.416 120.300 -0.093 0.000 2.181 98 Y HA -0.256 4.299 4.550 0.007 0.000 0.288 98 Y C 2.480 178.188 175.900 -0.319 0.000 1.146 98 Y CA 2.008 59.962 58.100 -0.243 0.000 1.164 98 Y CB -0.497 37.736 38.460 -0.378 0.000 0.982 98 Y HN 0.177 nan 8.280 nan 0.000 0.515 99 E N -0.332 119.609 120.200 -0.431 0.000 2.110 99 E HA -0.261 4.092 4.350 0.005 0.000 0.193 99 E C 2.332 178.825 176.600 -0.179 0.000 0.988 99 E CA 1.348 57.577 56.400 -0.286 0.000 0.804 99 E CB -0.267 29.377 29.700 -0.094 0.000 0.745 99 E HN 0.497 nan 8.360 nan 0.000 0.458 100 M N 0.698 120.224 119.600 -0.124 0.000 2.108 100 M HA -0.184 4.299 4.480 0.005 0.000 0.261 100 M C 2.243 178.531 176.300 -0.019 0.000 1.066 100 M CA 1.258 56.553 55.300 -0.007 0.000 1.107 100 M CB -0.368 32.236 32.600 0.008 0.000 1.356 100 M HN 0.344 nan 8.290 nan 0.000 0.406 101 L N 1.080 122.220 121.223 -0.139 0.000 2.046 101 L HA -0.211 4.132 4.340 0.005 0.000 0.208 101 L C 2.440 179.171 176.870 -0.233 0.000 1.077 101 L CA 1.806 56.540 54.840 -0.178 0.000 0.747 101 L CB -0.831 41.078 42.059 -0.251 0.000 0.896 101 L HN 0.334 nan 8.230 nan 0.000 0.432 102 Q N -0.745 118.834 119.800 -0.368 0.000 2.135 102 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 102 Q C 2.239 178.134 176.000 -0.175 0.000 0.981 102 Q CA 1.985 57.627 55.803 -0.267 0.000 0.856 102 Q CB -0.373 28.213 28.738 -0.252 0.000 0.902 102 Q HN 0.514 nan 8.270 nan 0.000 0.425 103 V N -1.377 118.431 119.914 -0.178 0.000 2.426 103 V HA -0.142 3.981 4.120 0.005 0.000 0.242 103 V C 1.243 177.097 176.094 -0.401 0.000 1.036 103 V CA 1.307 63.430 62.300 -0.296 0.000 1.044 103 V CB -0.343 31.273 31.823 -0.344 0.000 0.688 103 V HN 0.266 nan 8.190 nan 0.000 0.462 104 Y N 0.326 120.585 120.300 -0.068 0.000 2.481 104 Y HA 0.359 4.912 4.550 0.005 0.000 0.247 104 Y C 2.211 178.080 175.900 -0.052 0.000 1.151 104 Y CA 0.277 58.347 58.100 -0.049 0.000 1.238 104 Y CB 0.205 38.640 38.460 -0.041 0.000 1.179 104 Y HN 0.224 nan 8.280 nan 0.000 0.524 105 G N 0.513 109.334 108.800 0.034 0.000 2.476 105 G HA2 -0.354 3.609 3.960 0.005 0.000 0.218 105 G HA3 -0.354 3.609 3.960 0.005 0.000 0.218 105 G C 1.801 176.707 174.900 0.009 0.000 1.164 105 G CA 1.994 47.096 45.100 0.003 0.000 0.768 105 G HN 0.424 nan 8.290 nan 0.000 0.560 106 T N -1.957 112.599 114.554 0.003 0.000 2.904 106 T HA -0.048 4.305 4.350 0.005 0.000 0.267 106 T C 2.308 177.026 174.700 0.030 0.000 1.059 106 T CA 1.910 64.017 62.100 0.012 0.000 1.137 106 T CB -0.564 68.307 68.868 0.004 0.000 0.879 106 T HN 0.174 nan 8.240 nan 0.000 0.467 107 T N 2.339 116.929 114.554 0.060 0.000 2.777 107 T HA 0.147 4.500 4.350 0.005 0.000 0.266 107 T C 1.891 176.631 174.700 0.068 0.000 1.040 107 T CA 0.970 63.127 62.100 0.094 0.000 1.141 107 T CB -0.482 68.506 68.868 0.200 0.000 0.868 107 T HN 0.257 nan 8.240 nan 0.000 0.444 108 L N 0.785 122.047 121.223 0.064 0.000 2.017 108 L HA -0.133 4.210 4.340 0.005 0.000 0.208 108 L C 2.714 179.558 176.870 -0.042 0.000 1.073 108 L CA 1.480 56.330 54.840 0.017 0.000 0.745 108 L CB -0.465 41.604 42.059 0.017 0.000 0.894 108 L HN 0.228 nan 8.230 nan 0.000 0.432 109 K N 0.263 120.624 120.400 -0.065 0.000 2.015 109 K HA -0.278 4.045 4.320 0.005 0.000 0.216 109 K C 2.091 178.568 176.600 -0.206 0.000 1.052 109 K CA 1.872 58.053 56.287 -0.176 0.000 0.937 109 K CB -0.224 32.231 32.500 -0.074 0.000 0.719 109 K HN 0.287 nan 8.250 nan 0.000 0.446 110 A N 1.060 123.863 122.820 -0.028 0.000 1.908 110 A HA -0.133 4.190 4.320 0.005 0.000 0.218 110 A C 2.157 179.768 177.584 0.045 0.000 1.181 110 A CA 1.565 53.631 52.037 0.050 0.000 0.627 110 A CB -0.555 18.481 19.000 0.060 0.000 0.818 110 A HN 0.379 nan 8.150 nan 0.000 0.445 111 L N -0.880 120.357 121.223 0.023 0.000 2.270 111 L HA -0.060 4.283 4.340 0.005 0.000 0.210 111 L C 2.405 179.320 176.870 0.074 0.000 1.104 111 L CA 0.352 55.217 54.840 0.041 0.000 0.804 111 L CB -0.365 41.717 42.059 0.038 0.000 0.937 111 L HN 0.215 nan 8.230 nan 0.000 0.450 112 V N -0.432 119.506 119.914 0.039 0.000 2.343 112 V HA -0.297 3.826 4.120 0.005 0.000 0.247 112 V C 2.570 178.750 176.094 0.143 0.000 1.051 112 V CA 1.686 64.049 62.300 0.106 0.000 1.036 112 V CB -0.691 31.072 31.823 -0.100 0.000 0.654 112 V HN 0.454 nan 8.190 nan 0.000 0.451 113 H N -0.239 118.899 119.070 0.114 0.000 2.357 113 H HA -0.129 4.430 4.556 0.004 0.000 0.301 113 H C 2.317 177.672 175.328 0.045 0.000 1.082 113 H CA 1.821 57.922 56.048 0.088 0.000 1.342 113 H CB -0.162 29.644 29.762 0.075 0.000 1.389 113 H HN 0.567 nan 8.280 nan 0.000 0.511 114 E N 1.092 121.376 120.200 0.140 0.000 2.047 114 E HA -0.127 4.226 4.350 0.005 0.000 0.191 114 E C 1.768 178.347 176.600 -0.036 0.000 0.987 114 E CA 0.998 57.426 56.400 0.047 0.000 0.799 114 E CB 0.221 29.939 29.700 0.030 0.000 0.752 114 E HN 0.347 nan 8.360 nan 0.000 0.449 115 K N -1.177 119.178 120.400 -0.076 0.000 2.243 115 K HA -0.004 4.319 4.320 0.005 0.000 0.201 115 K C 1.435 177.691 176.600 -0.573 0.000 1.051 115 K CA 0.864 56.959 56.287 -0.319 0.000 0.970 115 K CB 0.207 32.470 32.500 -0.395 0.000 0.755 115 K HN 0.148 nan 8.250 nan 0.000 0.465 116 F N -0.692 119.093 119.950 -0.275 0.000 2.537 116 F HA 0.280 4.810 4.527 0.006 0.000 0.275 116 F C 1.156 176.638 175.800 -0.530 0.000 0.947 116 F CA 0.262 57.883 58.000 -0.632 0.000 1.238 116 F CB 0.841 39.107 39.000 -1.223 0.000 1.071 116 F HN 0.087 nan 8.300 nan 0.000 0.749 117 G N -0.061 108.740 108.800 0.002 0.000 2.315 117 G HA2 0.007 3.970 3.960 0.005 0.000 0.296 117 G HA3 0.007 3.970 3.960 0.005 0.000 0.296 117 G C -1.983 173.162 174.900 0.408 0.000 1.289 117 G CA -0.922 44.297 45.100 0.198 0.000 0.996 117 G HN -0.005 nan 8.290 nan 0.000 0.487 118 D N 0.684 121.251 120.400 0.278 0.000 2.343 118 D HA 0.603 5.246 4.640 0.005 0.000 0.255 118 D C 0.796 177.284 176.300 0.314 0.000 1.187 118 D CA 2.068 56.165 54.000 0.163 0.000 0.875 118 D CB 0.614 41.414 40.800 -0.000 0.000 1.136 118 D HN 1.667 nan 8.370 nan 0.000 0.469 119 G N 2.175 111.195 108.800 0.367 0.000 2.373 119 G HA2 0.246 4.209 3.960 0.005 0.000 0.250 119 G HA3 0.246 4.209 3.960 0.005 0.000 0.250 119 G C -1.068 173.974 174.900 0.237 0.000 1.304 119 G CA -0.175 45.043 45.100 0.197 0.000 0.948 119 G HN 0.774 nan 8.290 nan 0.000 0.474 120 I N -2.211 118.407 120.570 0.081 0.000 3.074 120 I HA 0.785 4.958 4.170 0.005 0.000 0.310 120 I C -0.830 175.305 176.117 0.030 0.000 1.153 120 I CA -1.586 59.747 61.300 0.055 0.000 0.993 120 I CB 2.144 40.144 38.000 -0.000 0.000 1.237 120 I HN 0.374 nan 8.210 nan 0.000 0.443 121 I N 3.239 123.798 120.570 -0.018 0.000 2.352 121 I HA 0.393 4.566 4.170 0.005 0.000 0.290 121 I C 0.986 177.085 176.117 -0.030 0.000 1.036 121 I CA -0.381 60.887 61.300 -0.053 0.000 1.336 121 I CB 0.693 38.634 38.000 -0.097 0.000 1.407 121 I HN 0.788 nan 8.210 nan 0.000 0.497 122 A N 5.072 127.882 122.820 -0.016 0.000 2.498 122 A HA 0.446 4.769 4.320 0.005 0.000 0.239 122 A C 1.043 178.590 177.584 -0.062 0.000 1.068 122 A CA 0.295 52.316 52.037 -0.028 0.000 0.766 122 A CB 0.298 19.293 19.000 -0.008 0.000 1.003 122 A HN 0.922 nan 8.150 nan 0.000 0.497 123 A N 2.051 124.774 122.820 -0.162 0.000 2.308 123 A HA 0.341 4.664 4.320 0.005 0.000 0.217 123 A C 1.186 178.559 177.584 -0.351 0.000 1.216 123 A CA 0.381 52.194 52.037 -0.373 0.000 0.864 123 A CB -0.121 18.709 19.000 -0.284 0.000 0.902 123 A HN 0.682 nan 8.150 nan 0.000 0.499 124 I N -1.027 119.458 120.570 -0.143 0.000 3.565 124 I HA 0.087 4.260 4.170 0.005 0.000 0.287 124 I C 0.341 176.484 176.117 0.043 0.000 1.193 124 I CA 0.405 61.673 61.300 -0.053 0.000 1.402 124 I CB -0.806 37.171 38.000 -0.039 0.000 1.284 124 I HN 0.218 nan 8.210 nan 0.000 0.454 125 N N 2.015 120.756 118.700 0.067 0.000 2.466 125 N HA 0.067 4.810 4.740 0.005 0.000 0.263 125 N C -1.447 174.229 175.510 0.277 0.000 1.178 125 N CA 0.286 53.409 53.050 0.121 0.000 0.983 125 N CB -0.306 38.225 38.487 0.074 0.000 1.331 125 N HN -0.119 nan 8.380 nan 0.000 0.500 126 F N 1.507 121.456 119.950 -0.002 0.000 2.613 126 F HA 0.437 4.968 4.527 0.007 0.000 0.310 126 F C -0.399 175.405 175.800 0.007 0.000 1.085 126 F CA -0.993 57.010 58.000 0.003 0.000 0.945 126 F CB 1.599 40.606 39.000 0.012 0.000 1.298 126 F HN 0.244 nan 8.300 nan 0.000 0.455 127 K N 4.010 124.213 120.400 -0.328 0.000 2.464 127 K HA 0.785 5.108 4.320 0.005 0.000 0.253 127 K C -2.494 173.829 176.600 -0.462 0.000 0.933 127 K CA -0.631 55.509 56.287 -0.245 0.000 0.801 127 K CB 2.260 34.670 32.500 -0.151 0.000 1.271 127 K HN 0.742 nan 8.250 nan 0.000 0.430 128 L N 3.883 124.993 121.223 -0.187 0.000 2.410 128 L HA 0.611 4.954 4.340 0.005 0.000 0.270 128 L C -1.898 174.937 176.870 -0.059 0.000 0.983 128 L CA -0.224 54.532 54.840 -0.140 0.000 0.822 128 L CB 1.566 43.652 42.059 0.046 0.000 1.285 128 L HN 1.030 nan 8.230 nan 0.000 0.409 129 D N 3.705 124.068 120.400 -0.061 0.000 2.661 129 D HA 0.428 5.071 4.640 0.005 0.000 0.228 129 D C -1.734 174.559 176.300 -0.012 0.000 1.210 129 D CA -0.412 53.571 54.000 -0.028 0.000 0.826 129 D CB 2.555 43.338 40.800 -0.028 0.000 1.542 129 D HN 0.274 nan 8.370 nan 0.000 0.447 130 V N 1.227 121.142 119.914 0.002 0.000 2.483 130 V HA 0.443 4.566 4.120 0.005 0.000 0.297 130 V C -0.299 175.808 176.094 0.023 0.000 1.027 130 V CA -0.727 61.584 62.300 0.019 0.000 0.855 130 V CB 1.631 33.467 31.823 0.022 0.000 0.995 130 V HN 0.430 nan 8.190 nan 0.000 0.424 131 K N 3.208 123.623 120.400 0.026 0.000 2.316 131 K HA 0.535 4.858 4.320 0.005 0.000 0.251 131 K C -0.750 175.867 176.600 0.029 0.000 0.934 131 K CA -0.858 55.443 56.287 0.024 0.000 0.802 131 K CB 2.991 35.500 32.500 0.015 0.000 1.171 131 K HN 0.617 nan 8.250 nan 0.000 0.426 132 K N 1.944 122.361 120.400 0.028 0.000 2.213 132 K HA 0.415 4.738 4.320 0.005 0.000 0.270 132 K C -0.452 176.160 176.600 0.021 0.000 1.002 132 K CA -0.578 55.726 56.287 0.028 0.000 0.868 132 K CB 0.903 33.421 32.500 0.030 0.000 1.093 132 K HN 0.457 nan 8.250 nan 0.000 0.454 133 V N 0.221 120.146 119.914 0.018 0.000 3.130 133 V HA 0.772 4.895 4.120 0.005 0.000 0.310 133 V C -0.425 175.677 176.094 0.013 0.000 1.158 133 V CA -1.279 61.029 62.300 0.014 0.000 1.029 133 V CB 1.307 33.136 31.823 0.010 0.000 1.057 133 V HN 0.873 nan 8.190 nan 0.000 0.436 134 A N 1.248 124.075 122.820 0.010 0.000 2.498 134 A HA 0.403 4.726 4.320 0.005 0.000 0.239 134 A C 0.086 177.675 177.584 0.008 0.000 1.068 134 A CA 0.288 52.331 52.037 0.009 0.000 0.766 134 A CB -0.026 18.979 19.000 0.008 0.000 1.003 134 A HN 1.039 nan 8.150 nan 0.000 0.497 135 D N 2.338 122.742 120.400 0.008 0.000 2.249 135 D HA 0.321 4.964 4.640 0.005 0.000 0.246 135 D C -1.630 174.673 176.300 0.005 0.000 1.114 135 D CA -1.799 52.204 54.000 0.006 0.000 0.854 135 D CB 1.419 42.223 40.800 0.006 0.000 1.132 135 D HN 0.150 nan 8.370 nan 0.000 0.461 136 P HA -0.095 nan 4.420 nan 0.000 0.219 136 P C 0.352 177.655 177.300 0.003 0.000 1.146 136 P CA 1.013 64.115 63.100 0.003 0.000 0.808 136 P CB 0.279 31.980 31.700 0.002 0.000 0.779 137 E N -0.632 119.570 120.200 0.004 0.000 2.494 137 E HA 0.326 4.679 4.350 0.005 0.000 0.193 137 E C 0.631 177.234 176.600 0.005 0.000 1.074 137 E CA 0.060 56.463 56.400 0.004 0.000 0.867 137 E CB -0.267 29.435 29.700 0.004 0.000 0.924 137 E HN 0.173 nan 8.360 nan 0.000 0.502 138 G N -0.331 108.472 108.800 0.005 0.000 2.674 138 G HA2 0.226 4.189 3.960 0.005 0.000 0.686 138 G HA3 0.226 4.189 3.960 0.005 0.000 0.686 138 G C 0.240 175.144 174.900 0.007 0.000 1.195 138 G CA -0.677 44.427 45.100 0.006 0.000 0.776 138 G HN 0.599 nan 8.290 nan 0.000 0.654 139 G N 0.446 109.251 108.800 0.008 0.000 2.584 139 G HA2 0.273 4.236 3.960 0.005 0.000 0.229 139 G HA3 0.273 4.236 3.960 0.005 0.000 0.229 139 G C -0.231 174.675 174.900 0.011 0.000 1.320 139 G CA 0.811 45.917 45.100 0.010 0.000 0.891 139 G HN 1.627 nan 8.290 nan 0.000 0.573 140 E N -0.231 119.976 120.200 0.013 0.000 2.369 140 E HA 0.707 5.060 4.350 0.005 0.000 0.270 140 E C -0.103 176.506 176.600 0.015 0.000 0.909 140 E CA -0.904 55.505 56.400 0.015 0.000 0.775 140 E CB 1.979 31.691 29.700 0.019 0.000 1.270 140 E HN 0.616 nan 8.360 nan 0.000 0.445 141 R N 0.416 120.926 120.500 0.016 0.000 2.795 141 R HA 0.755 5.098 4.340 0.005 0.000 0.275 141 R C -1.228 175.087 176.300 0.024 0.000 0.981 141 R CA -1.135 54.975 56.100 0.016 0.000 0.917 141 R CB 2.002 32.309 30.300 0.010 0.000 1.202 141 R HN 0.490 nan 8.270 nan 0.000 0.469 142 A N 1.545 124.383 122.820 0.030 0.000 2.305 142 A HA 0.593 4.916 4.320 0.005 0.000 0.322 142 A C -0.576 177.032 177.584 0.039 0.000 1.187 142 A CA -0.606 51.458 52.037 0.046 0.000 0.825 142 A CB 1.183 20.228 19.000 0.075 0.000 1.164 142 A HN 0.360 nan 8.150 nan 0.000 0.498 143 V N 4.192 124.128 119.914 0.036 0.000 2.376 143 V HA 0.366 4.489 4.120 0.005 0.000 0.287 143 V C -0.523 175.591 176.094 0.034 0.000 1.015 143 V CA -0.031 62.286 62.300 0.028 0.000 0.834 143 V CB 0.936 32.767 31.823 0.013 0.000 1.001 143 V HN 0.736 nan 8.190 nan 0.000 0.428 144 I N 4.027 124.626 120.570 0.048 0.000 2.382 144 I HA 0.432 4.605 4.170 0.005 0.000 0.286 144 I C 0.057 176.186 176.117 0.021 0.000 1.002 144 I CA -0.105 61.225 61.300 0.050 0.000 1.135 144 I CB 2.027 40.097 38.000 0.117 0.000 1.288 144 I HN 0.489 nan 8.210 nan 0.000 0.448 145 T N 7.289 121.831 114.554 -0.019 0.000 2.771 145 T HA 0.536 4.889 4.350 0.005 0.000 0.281 145 T C -0.148 174.471 174.700 -0.134 0.000 0.982 145 T CA -0.476 61.589 62.100 -0.058 0.000 0.978 145 T CB 1.020 69.849 68.868 -0.066 0.000 0.930 145 T HN 0.290 nan 8.240 nan 0.000 0.447 146 L N 3.581 124.715 121.223 -0.148 0.000 2.277 146 L HA 0.410 4.753 4.340 0.005 0.000 0.284 146 L C -0.130 176.505 176.870 -0.391 0.000 1.028 146 L CA -0.790 53.841 54.840 -0.349 0.000 0.835 146 L CB 0.989 43.079 42.059 0.053 0.000 1.215 146 L HN 0.571 nan 8.230 nan 0.000 0.425 147 D N 3.214 123.241 120.400 -0.622 0.000 2.454 147 D HA 0.454 5.097 4.640 0.005 0.000 0.225 147 D C 0.021 176.151 176.300 -0.284 0.000 1.081 147 D CA -0.049 53.757 54.000 -0.324 0.000 0.864 147 D CB 1.594 42.245 40.800 -0.248 0.000 1.040 147 D HN 0.583 nan 8.370 nan 0.000 0.517 148 G N 2.022 110.793 108.800 -0.048 0.000 2.735 148 G HA2 0.520 4.483 3.960 0.005 0.000 0.301 148 G HA3 0.520 4.483 3.960 0.005 0.000 0.301 148 G C -0.904 174.036 174.900 0.067 0.000 1.279 148 G CA -0.693 44.489 45.100 0.136 0.000 1.019 148 G HN 0.323 nan 8.290 nan 0.000 0.497 149 K N -0.645 119.798 120.400 0.072 0.000 2.292 149 K HA 0.464 4.787 4.320 0.005 0.000 0.257 149 K C -1.435 175.184 176.600 0.031 0.000 0.940 149 K CA -0.907 55.411 56.287 0.053 0.000 0.811 149 K CB 1.158 33.684 32.500 0.044 0.000 1.120 149 K HN 0.420 nan 8.250 nan 0.000 0.428 150 Y N 5.236 125.476 120.300 -0.099 0.000 2.402 150 Y HA 0.352 4.904 4.550 0.004 0.000 0.333 150 Y C -1.163 174.721 175.900 -0.026 0.000 1.076 150 Y CA -0.250 57.767 58.100 -0.138 0.000 1.299 150 Y CB 0.375 38.754 38.460 -0.136 0.000 1.197 150 Y HN 0.499 nan 8.280 nan 0.000 0.517 151 L N 10.146 131.014 121.223 -0.593 0.000 2.316 151 L HA 0.438 4.781 4.340 0.005 0.000 0.280 151 L C -2.281 174.103 176.870 -0.810 0.000 1.006 151 L CA -2.191 52.311 54.840 -0.563 0.000 0.836 151 L CB 1.607 43.514 42.059 -0.253 0.000 1.221 151 L HN 0.561 nan 8.230 nan 0.000 0.418 152 P HA 0.121 nan 4.420 nan 0.000 0.275 152 P C -0.598 176.615 177.300 -0.145 0.000 1.228 152 P CA -0.275 62.561 63.100 -0.440 0.000 0.786 152 P CB 1.118 32.719 31.700 -0.165 0.000 0.927 153 T N 3.443 117.986 114.554 -0.018 0.000 2.753 153 T HA 0.308 4.661 4.350 0.005 0.000 0.297 153 T C 0.041 174.774 174.700 0.056 0.000 0.981 153 T CA -0.322 61.795 62.100 0.028 0.000 0.956 153 T CB 0.260 69.159 68.868 0.051 0.000 0.936 153 T HN 0.257 nan 8.240 nan 0.000 0.463 154 K N 3.250 123.688 120.400 0.065 0.000 2.259 154 K HA 0.584 4.907 4.320 0.005 0.000 0.249 154 K C -2.290 174.376 176.600 0.110 0.000 0.942 154 K CA -1.952 54.380 56.287 0.076 0.000 0.816 154 K CB 0.847 33.388 32.500 0.068 0.000 1.155 154 K HN 0.311 nan 8.250 nan 0.000 0.428 155 P HA -0.034 nan 4.420 nan 0.000 0.267 155 P C -1.007 176.368 177.300 0.125 0.000 1.195 155 P CA 0.077 63.195 63.100 0.030 0.000 0.773 155 P CB 0.201 31.887 31.700 -0.024 0.000 0.837 156 F N 0.000 119.950 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.004 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