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 3kp4_1_B DATA FIRST_RESID 5 DATA SEQUENCE IEDHISFLEK FINDVNTLTA KLLKDLQTEY GISAEQSHVL NMLSIEALTV DATA SEQUENCE GQITEKQGVN KAAVSRRVKK LLNAELVKLE XXXXXXXXXX KIIKLSNKGK DATA SEQUENCE KYIKERKAIM SHIASDMTSD FDSKEIEKVR QVLEIIDYRI QSYTSKL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.129 176.117 0.019 0.000 1.063 5 I CA 0.000 61.289 61.300 -0.017 0.000 1.566 5 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 6 E N 1.205 121.387 120.200 -0.030 0.000 2.633 6 E HA 0.037 4.380 4.350 -0.012 0.000 0.214 6 E C 0.062 176.671 176.600 0.014 0.000 0.898 6 E CA 0.761 57.169 56.400 0.013 0.000 1.422 6 E CB 0.698 30.401 29.700 0.005 0.000 1.398 6 E HN 0.690 nan 8.360 nan 0.000 0.752 7 D N -0.441 119.932 120.400 -0.046 0.000 2.349 7 D HA -0.060 4.573 4.640 -0.012 0.000 0.214 7 D C 1.365 177.710 176.300 0.076 0.000 1.063 7 D CA 0.393 54.391 54.000 -0.002 0.000 0.847 7 D CB -0.007 40.769 40.800 -0.041 0.000 0.933 7 D HN 0.067 nan 8.370 nan 0.000 0.513 8 H N 0.433 119.557 119.070 0.089 0.000 2.372 8 H HA 0.101 4.649 4.556 -0.012 0.000 0.301 8 H C 1.888 177.310 175.328 0.156 0.000 1.065 8 H CA 0.516 56.638 56.048 0.123 0.000 1.364 8 H CB 0.214 30.011 29.762 0.058 0.000 1.406 8 H HN 0.114 nan 8.280 nan 0.000 0.521 9 I N 0.665 121.366 120.570 0.218 0.000 2.179 9 I HA -0.222 3.941 4.170 -0.012 0.000 0.242 9 I C 2.330 178.513 176.117 0.110 0.000 1.088 9 I CA 1.017 62.397 61.300 0.132 0.000 1.357 9 I CB -1.003 37.049 38.000 0.088 0.000 1.051 9 I HN 0.090 nan 8.210 nan 0.000 0.409 10 S N 1.073 116.839 115.700 0.109 0.000 2.353 10 S HA -0.222 4.241 4.470 -0.012 0.000 0.222 10 S C 1.939 176.604 174.600 0.109 0.000 1.035 10 S CA 1.412 59.665 58.200 0.088 0.000 1.025 10 S CB -0.768 62.480 63.200 0.080 0.000 0.902 10 S HN 0.433 nan 8.310 nan 0.000 0.440 11 F N 2.545 122.536 119.950 0.069 0.000 2.065 11 F HA -0.158 4.363 4.527 -0.009 0.000 0.298 11 F C 1.982 177.858 175.800 0.127 0.000 1.112 11 F CA 1.139 59.194 58.000 0.092 0.000 1.212 11 F CB -0.750 38.305 39.000 0.092 0.000 0.975 11 F HN 0.125 nan 8.300 nan 0.000 0.476 12 L N 0.979 122.175 121.223 -0.045 0.000 2.043 12 L HA -0.237 4.096 4.340 -0.012 0.000 0.212 12 L C 2.263 179.071 176.870 -0.104 0.000 1.075 12 L CA 2.118 56.892 54.840 -0.111 0.000 0.752 12 L CB -1.085 41.009 42.059 0.058 0.000 0.891 12 L HN 0.312 nan 8.230 nan 0.000 0.432 13 E N -0.813 119.354 120.200 -0.055 0.000 2.051 13 E HA -0.285 4.057 4.350 -0.012 0.000 0.192 13 E C 2.175 178.721 176.600 -0.090 0.000 0.991 13 E CA 1.464 57.836 56.400 -0.047 0.000 0.799 13 E CB -0.181 29.511 29.700 -0.014 0.000 0.748 13 E HN 0.445 nan 8.360 nan 0.000 0.449 14 K N 0.327 120.658 120.400 -0.115 0.000 2.147 14 K HA -0.178 4.135 4.320 -0.012 0.000 0.205 14 K C 1.959 178.449 176.600 -0.184 0.000 1.049 14 K CA 1.010 57.228 56.287 -0.116 0.000 0.936 14 K CB -0.154 32.313 32.500 -0.055 0.000 0.722 14 K HN 0.060 nan 8.250 nan 0.000 0.446 15 F N 1.506 121.150 119.950 -0.511 0.000 2.146 15 F HA -0.065 4.456 4.527 -0.009 0.000 0.298 15 F C 1.638 177.291 175.800 -0.245 0.000 1.096 15 F CA 1.290 59.001 58.000 -0.481 0.000 1.275 15 F CB -0.022 38.486 39.000 -0.820 0.000 1.008 15 F HN -0.046 nan 8.300 nan 0.000 0.480 16 I N 0.185 120.627 120.570 -0.214 0.000 2.353 16 I HA -0.271 3.892 4.170 -0.012 0.000 0.248 16 I C 1.855 177.839 176.117 -0.222 0.000 1.119 16 I CA 0.864 62.033 61.300 -0.217 0.000 1.417 16 I CB -0.640 37.314 38.000 -0.076 0.000 1.078 16 I HN 0.144 nan 8.210 nan 0.000 0.421 17 N N 0.978 119.573 118.700 -0.174 0.000 2.188 17 N HA -0.157 4.576 4.740 -0.012 0.000 0.184 17 N C 1.411 176.822 175.510 -0.164 0.000 1.018 17 N CA 1.268 54.235 53.050 -0.139 0.000 0.858 17 N CB -0.324 38.106 38.487 -0.095 0.000 0.989 17 N HN 0.312 nan 8.380 nan 0.000 0.426 18 D N 0.259 120.531 120.400 -0.214 0.000 2.097 18 D HA -0.057 4.576 4.640 -0.012 0.000 0.197 18 D C 2.094 178.244 176.300 -0.250 0.000 0.984 18 D CA 0.570 54.445 54.000 -0.208 0.000 0.826 18 D CB -0.400 40.276 40.800 -0.207 0.000 0.973 18 D HN -0.022 nan 8.370 nan 0.000 0.460 19 V N 1.449 121.131 119.914 -0.386 0.000 2.392 19 V HA -0.265 3.848 4.120 -0.012 0.000 0.249 19 V C 1.910 177.875 176.094 -0.215 0.000 1.059 19 V CA 1.666 63.762 62.300 -0.339 0.000 1.051 19 V CB -0.692 30.868 31.823 -0.437 0.000 0.658 19 V HN 0.237 nan 8.190 nan 0.000 0.455 20 N N -0.206 118.375 118.700 -0.198 0.000 2.142 20 N HA -0.154 4.579 4.740 -0.012 0.000 0.186 20 N C 1.826 177.266 175.510 -0.117 0.000 1.023 20 N CA 1.709 54.666 53.050 -0.154 0.000 0.852 20 N CB -0.220 38.178 38.487 -0.148 0.000 0.998 20 N HN 0.457 nan 8.380 nan 0.000 0.424 21 T N 1.444 115.931 114.554 -0.111 0.000 2.788 21 T HA -0.096 4.247 4.350 -0.012 0.000 0.268 21 T C 1.887 176.542 174.700 -0.074 0.000 1.044 21 T CA 0.612 62.663 62.100 -0.081 0.000 1.139 21 T CB -0.204 68.620 68.868 -0.074 0.000 0.867 21 T HN 0.104 nan 8.240 nan 0.000 0.454 22 L N 1.113 122.282 121.223 -0.091 0.000 2.056 22 L HA -0.029 4.304 4.340 -0.012 0.000 0.207 22 L C 2.478 179.308 176.870 -0.066 0.000 1.078 22 L CA 1.712 56.506 54.840 -0.076 0.000 0.749 22 L CB -1.039 40.965 42.059 -0.091 0.000 0.901 22 L HN 0.167 nan 8.230 nan 0.000 0.433 23 T N -0.199 114.308 114.554 -0.078 0.000 2.737 23 T HA -0.119 4.224 4.350 -0.012 0.000 0.265 23 T C 1.940 176.616 174.700 -0.041 0.000 1.038 23 T CA 1.208 63.270 62.100 -0.063 0.000 1.144 23 T CB -0.616 68.206 68.868 -0.077 0.000 0.866 23 T HN 0.492 nan 8.240 nan 0.000 0.434 24 A N 2.330 125.124 122.820 -0.044 0.000 1.859 24 A HA -0.236 4.077 4.320 -0.012 0.000 0.217 24 A C 2.274 179.851 177.584 -0.011 0.000 1.198 24 A CA 1.976 53.999 52.037 -0.023 0.000 0.629 24 A CB -0.601 18.380 19.000 -0.030 0.000 0.830 24 A HN 0.485 nan 8.150 nan 0.000 0.446 25 K N -0.523 119.865 120.400 -0.019 0.000 2.009 25 K HA -0.090 4.223 4.320 -0.012 0.000 0.210 25 K C 1.932 178.528 176.600 -0.006 0.000 1.049 25 K CA 1.581 57.861 56.287 -0.012 0.000 0.929 25 K CB -0.484 32.006 32.500 -0.018 0.000 0.714 25 K HN 0.486 nan 8.250 nan 0.000 0.440 26 L N 0.773 121.987 121.223 -0.015 0.000 2.131 26 L HA -0.148 4.185 4.340 -0.012 0.000 0.210 26 L C 1.923 178.791 176.870 -0.004 0.000 1.092 26 L CA 0.935 55.769 54.840 -0.011 0.000 0.759 26 L CB -0.219 41.826 42.059 -0.024 0.000 0.903 26 L HN 0.181 nan 8.230 nan 0.000 0.435 27 L N -0.879 120.343 121.223 -0.001 0.000 2.667 27 L HA 0.038 4.371 4.340 -0.012 0.000 0.232 27 L C 2.062 178.963 176.870 0.052 0.000 1.138 27 L CA -0.304 54.546 54.840 0.017 0.000 0.921 27 L CB -0.050 42.020 42.059 0.019 0.000 1.180 27 L HN 0.069 nan 8.230 nan 0.000 0.487 28 K N 1.301 121.723 120.400 0.036 0.000 2.001 28 K HA -0.229 4.084 4.320 -0.012 0.000 0.214 28 K C 1.488 178.125 176.600 0.061 0.000 1.050 28 K CA 2.115 58.428 56.287 0.042 0.000 0.934 28 K CB -0.191 32.324 32.500 0.026 0.000 0.718 28 K HN 0.141 nan 8.250 nan 0.000 0.443 29 D N -0.002 120.433 120.400 0.058 0.000 2.084 29 D HA -0.157 4.476 4.640 -0.012 0.000 0.194 29 D C 1.951 178.321 176.300 0.117 0.000 0.990 29 D CA 1.155 55.198 54.000 0.072 0.000 0.826 29 D CB -0.438 40.396 40.800 0.057 0.000 0.971 29 D HN 0.144 nan 8.370 nan 0.000 0.453 30 L N 1.186 122.489 121.223 0.133 0.000 2.013 30 L HA -0.246 4.086 4.340 -0.012 0.000 0.212 30 L C 2.235 179.303 176.870 0.331 0.000 1.073 30 L CA 1.800 56.776 54.840 0.226 0.000 0.753 30 L CB -0.605 41.537 42.059 0.138 0.000 0.890 30 L HN 0.068 nan 8.230 nan 0.000 0.432 31 Q N -1.897 118.055 119.800 0.252 0.000 2.170 31 Q HA -0.187 4.146 4.340 -0.012 0.000 0.203 31 Q C 1.961 178.048 176.000 0.146 0.000 0.976 31 Q CA 1.945 57.856 55.803 0.180 0.000 0.858 31 Q CB -0.334 28.473 28.738 0.115 0.000 0.907 31 Q HN 0.539 nan 8.270 nan 0.000 0.433 32 T N 0.985 115.616 114.554 0.128 0.000 2.812 32 T HA -0.170 4.173 4.350 -0.012 0.000 0.264 32 T C 1.673 176.434 174.700 0.101 0.000 1.042 32 T CA 1.344 63.498 62.100 0.090 0.000 1.140 32 T CB -0.144 68.763 68.868 0.065 0.000 0.870 32 T HN 0.424 nan 8.240 nan 0.000 0.445 33 E N -0.292 119.995 120.200 0.144 0.000 2.209 33 E HA -0.177 4.166 4.350 -0.012 0.000 0.196 33 E C 1.255 177.884 176.600 0.049 0.000 0.993 33 E CA 1.123 57.587 56.400 0.107 0.000 0.819 33 E CB -0.104 29.689 29.700 0.156 0.000 0.745 33 E HN 0.598 nan 8.360 nan 0.000 0.477 34 Y N -0.924 119.391 120.300 0.025 0.000 2.478 34 Y HA 0.252 4.795 4.550 -0.011 0.000 0.261 34 Y C 1.683 177.557 175.900 -0.044 0.000 1.127 34 Y CA 0.679 58.770 58.100 -0.015 0.000 1.288 34 Y CB 1.084 39.505 38.460 -0.065 0.000 1.084 34 Y HN 0.229 nan 8.280 nan 0.000 0.530 35 G N 1.131 109.983 108.800 0.085 0.000 2.184 35 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.264 35 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.264 35 G C 0.371 175.284 174.900 0.021 0.000 0.975 35 G CA 0.359 45.479 45.100 0.034 0.000 0.642 35 G HN 0.396 nan 8.290 nan 0.000 0.536 36 I N 1.989 122.572 120.570 0.021 0.000 2.519 36 I HA 0.538 4.701 4.170 -0.012 0.000 0.287 36 I C 1.111 177.210 176.117 -0.030 0.000 1.047 36 I CA 0.028 61.300 61.300 -0.047 0.000 1.381 36 I CB 1.104 38.992 38.000 -0.187 0.000 1.417 36 I HN 0.387 nan 8.210 nan 0.000 0.540 37 S N 5.606 121.288 115.700 -0.029 0.000 2.713 37 S HA 0.501 4.964 4.470 -0.012 0.000 0.277 37 S C 0.946 175.544 174.600 -0.003 0.000 1.168 37 S CA -0.115 58.080 58.200 -0.008 0.000 0.994 37 S CB 1.557 64.755 63.200 -0.004 0.000 1.054 37 S HN 0.796 nan 8.310 nan 0.000 0.555 38 A N 0.727 123.555 122.820 0.013 0.000 1.897 38 A HA -0.038 4.275 4.320 -0.012 0.000 0.215 38 A C 2.064 179.671 177.584 0.038 0.000 1.181 38 A CA 1.413 53.465 52.037 0.026 0.000 0.620 38 A CB -1.375 17.636 19.000 0.017 0.000 0.821 38 A HN 1.000 nan 8.150 nan 0.000 0.443 39 E N 0.345 120.563 120.200 0.029 0.000 2.048 39 E HA -0.337 4.006 4.350 -0.012 0.000 0.202 39 E C 2.002 178.625 176.600 0.039 0.000 1.021 39 E CA 1.669 58.093 56.400 0.041 0.000 0.825 39 E CB -0.667 29.046 29.700 0.021 0.000 0.756 39 E HN 0.764 nan 8.360 nan 0.000 0.454 40 Q N 0.705 120.508 119.800 0.004 0.000 2.084 40 Q HA -0.163 4.170 4.340 -0.012 0.000 0.202 40 Q C 2.476 178.459 176.000 -0.027 0.000 0.978 40 Q CA 1.453 57.241 55.803 -0.024 0.000 0.844 40 Q CB -0.257 28.449 28.738 -0.053 0.000 0.898 40 Q HN 0.285 nan 8.270 nan 0.000 0.426 41 S N 0.341 116.030 115.700 -0.018 0.000 2.365 41 S HA -0.294 4.169 4.470 -0.012 0.000 0.225 41 S C 1.879 176.557 174.600 0.131 0.000 1.039 41 S CA 1.592 59.806 58.200 0.023 0.000 1.033 41 S CB -0.372 62.882 63.200 0.091 0.000 0.887 41 S HN 0.559 nan 8.310 nan 0.000 0.447 42 H N -0.347 118.731 119.070 0.014 0.000 2.387 42 H HA -0.047 4.501 4.556 -0.012 0.000 0.299 42 H C 2.034 177.369 175.328 0.010 0.000 1.090 42 H CA 1.505 57.562 56.048 0.015 0.000 1.332 42 H CB -0.011 29.754 29.762 0.004 0.000 1.386 42 H HN 0.341 nan 8.280 nan 0.000 0.516 43 V N 1.330 121.214 119.914 -0.050 0.000 2.407 43 V HA -0.269 3.844 4.120 -0.012 0.000 0.248 43 V C 2.715 178.773 176.094 -0.060 0.000 1.055 43 V CA 1.378 63.606 62.300 -0.120 0.000 1.049 43 V CB -0.446 31.331 31.823 -0.076 0.000 0.662 43 V HN 0.436 nan 8.190 nan 0.000 0.455 44 L N 0.197 121.415 121.223 -0.009 0.000 2.093 44 L HA -0.168 4.165 4.340 -0.012 0.000 0.208 44 L C 2.356 179.264 176.870 0.063 0.000 1.085 44 L CA 1.965 56.819 54.840 0.023 0.000 0.755 44 L CB -0.681 41.394 42.059 0.026 0.000 0.904 44 L HN 0.440 nan 8.230 nan 0.000 0.435 45 N N 0.207 118.964 118.700 0.096 0.000 2.354 45 N HA -0.172 4.561 4.740 -0.012 0.000 0.179 45 N C 1.856 177.401 175.510 0.059 0.000 1.021 45 N CA 0.817 53.927 53.050 0.100 0.000 0.887 45 N CB 0.014 38.593 38.487 0.153 0.000 0.974 45 N HN 0.170 nan 8.380 nan 0.000 0.437 46 M N -0.442 119.159 119.600 0.001 0.000 2.254 46 M HA 0.035 4.508 4.480 -0.012 0.000 0.265 46 M C 1.051 177.330 176.300 -0.034 0.000 1.066 46 M CA 1.200 56.463 55.300 -0.061 0.000 1.123 46 M CB 0.130 32.594 32.600 -0.226 0.000 1.388 46 M HN 0.158 nan 8.290 nan 0.000 0.425 47 L N -1.157 120.051 121.223 -0.025 0.000 2.509 47 L HA -0.000 4.333 4.340 -0.012 0.000 0.222 47 L C 2.370 179.243 176.870 0.005 0.000 1.123 47 L CA 0.156 54.989 54.840 -0.012 0.000 0.856 47 L CB -0.388 41.664 42.059 -0.013 0.000 0.985 47 L HN 0.301 nan 8.230 nan 0.000 0.456 48 S N 0.482 116.192 115.700 0.016 0.000 2.402 48 S HA -0.077 4.386 4.470 -0.012 0.000 0.229 48 S C 1.867 176.477 174.600 0.017 0.000 1.021 48 S CA 1.090 59.303 58.200 0.022 0.000 0.974 48 S CB -0.014 63.203 63.200 0.029 0.000 0.800 48 S HN 0.349 nan 8.310 nan 0.000 0.484 49 I N 0.155 120.734 120.570 0.015 0.000 2.339 49 I HA 0.138 4.301 4.170 -0.012 0.000 0.245 49 I C 1.049 177.171 176.117 0.008 0.000 1.096 49 I CA 0.729 62.037 61.300 0.014 0.000 1.408 49 I CB 0.040 38.049 38.000 0.016 0.000 1.092 49 I HN 0.226 nan 8.210 nan 0.000 0.423 50 E N -0.091 120.110 120.200 0.002 0.000 2.433 50 E HA 0.633 4.976 4.350 -0.012 0.000 0.273 50 E C -1.301 175.296 176.600 -0.005 0.000 0.950 50 E CA -0.932 55.468 56.400 -0.001 0.000 0.796 50 E CB 2.255 31.952 29.700 -0.004 0.000 1.330 50 E HN 0.066 nan 8.360 nan 0.000 0.455 51 A N 2.197 125.015 122.820 -0.004 0.000 2.280 51 A HA 0.562 4.875 4.320 -0.012 0.000 0.320 51 A C -0.702 176.877 177.584 -0.009 0.000 1.366 51 A CA -0.352 51.682 52.037 -0.005 0.000 0.938 51 A CB -0.202 18.797 19.000 -0.001 0.000 1.157 51 A HN 0.402 nan 8.150 nan 0.000 0.536 52 L N 1.423 122.637 121.223 -0.014 0.000 2.319 52 L HA 0.572 4.905 4.340 -0.012 0.000 0.267 52 L C 0.458 177.319 176.870 -0.016 0.000 1.011 52 L CA -0.786 54.044 54.840 -0.017 0.000 0.818 52 L CB 2.176 44.220 42.059 -0.026 0.000 1.316 52 L HN 0.538 nan 8.230 nan 0.000 0.432 53 T N -0.121 114.424 114.554 -0.015 0.000 2.899 53 T HA 0.122 4.465 4.350 -0.012 0.000 0.284 53 T C 1.286 175.976 174.700 -0.017 0.000 1.004 53 T CA -0.569 61.523 62.100 -0.013 0.000 1.043 53 T CB 1.943 70.805 68.868 -0.010 0.000 1.013 53 T HN 0.333 nan 8.240 nan 0.000 0.518 54 V N 2.349 122.254 119.914 -0.016 0.000 2.568 54 V HA -0.126 3.987 4.120 -0.012 0.000 0.253 54 V C 2.490 178.573 176.094 -0.017 0.000 1.072 54 V CA 2.378 64.667 62.300 -0.018 0.000 1.084 54 V CB -1.081 30.734 31.823 -0.015 0.000 0.676 54 V HN 1.097 nan 8.190 nan 0.000 0.469 55 G N -1.147 107.645 108.800 -0.014 0.000 2.404 55 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.214 55 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.214 55 G C 1.426 176.318 174.900 -0.014 0.000 1.189 55 G CA 0.611 45.704 45.100 -0.012 0.000 0.789 55 G HN 0.516 nan 8.290 nan 0.000 0.533 56 Q N -0.016 119.775 119.800 -0.015 0.000 2.077 56 Q HA -0.132 4.201 4.340 -0.012 0.000 0.206 56 Q C 2.620 178.605 176.000 -0.024 0.000 0.989 56 Q CA 1.466 57.259 55.803 -0.017 0.000 0.853 56 Q CB -0.333 28.395 28.738 -0.017 0.000 0.907 56 Q HN 0.535 nan 8.270 nan 0.000 0.418 57 I N 0.454 121.005 120.570 -0.032 0.000 2.264 57 I HA -0.265 3.898 4.170 -0.012 0.000 0.248 57 I C 2.200 178.293 176.117 -0.040 0.000 1.111 57 I CA 1.259 62.530 61.300 -0.048 0.000 1.382 57 I CB -0.452 37.514 38.000 -0.056 0.000 1.060 57 I HN 0.227 nan 8.210 nan 0.000 0.418 58 T N -0.413 114.126 114.554 -0.026 0.000 2.821 58 T HA -0.203 4.140 4.350 -0.012 0.000 0.267 58 T C 1.820 176.514 174.700 -0.010 0.000 1.046 58 T CA 1.347 63.437 62.100 -0.016 0.000 1.139 58 T CB -0.164 68.697 68.868 -0.012 0.000 0.871 58 T HN 0.398 nan 8.240 nan 0.000 0.454 59 E N 0.591 120.785 120.200 -0.010 0.000 2.122 59 E HA 0.052 4.395 4.350 -0.012 0.000 0.190 59 E C 1.941 178.540 176.600 -0.002 0.000 0.977 59 E CA 0.491 56.889 56.400 -0.004 0.000 0.820 59 E CB 0.103 29.800 29.700 -0.004 0.000 0.770 59 E HN 0.244 nan 8.360 nan 0.000 0.462 60 K N 0.108 120.503 120.400 -0.009 0.000 2.589 60 K HA -0.083 4.230 4.320 -0.012 0.000 0.192 60 K C 1.457 178.058 176.600 0.002 0.000 1.029 60 K CA 0.553 56.836 56.287 -0.007 0.000 1.031 60 K CB 0.198 32.686 32.500 -0.020 0.000 0.821 60 K HN 0.081 nan 8.250 nan 0.000 0.502 61 Q N -2.150 117.652 119.800 0.003 0.000 2.123 61 Q HA 0.064 4.397 4.340 -0.012 0.000 0.244 61 Q C 0.675 176.689 176.000 0.022 0.000 0.769 61 Q CA 0.630 56.445 55.803 0.020 0.000 0.938 61 Q CB 1.134 29.875 28.738 0.005 0.000 1.170 61 Q HN 0.333 nan 8.270 nan 0.000 0.469 62 G N 1.206 110.014 108.800 0.013 0.000 2.196 62 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.268 62 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.268 62 G C 0.291 175.197 174.900 0.011 0.000 0.975 62 G CA 0.695 45.802 45.100 0.012 0.000 0.648 62 G HN 0.623 nan 8.290 nan 0.000 0.538 63 V N -2.039 117.882 119.914 0.011 0.000 3.170 63 V HA 0.566 4.679 4.120 -0.012 0.000 0.309 63 V C 0.902 176.999 176.094 0.004 0.000 1.071 63 V CA -0.511 61.795 62.300 0.009 0.000 1.063 63 V CB 1.154 32.984 31.823 0.013 0.000 1.123 63 V HN 0.423 nan 8.190 nan 0.000 0.464 64 N N 1.236 119.938 118.700 0.004 0.000 2.454 64 N HA -0.006 4.727 4.740 -0.012 0.000 0.260 64 N C 1.059 176.568 175.510 -0.001 0.000 1.218 64 N CA -0.194 52.856 53.050 0.001 0.000 0.904 64 N CB 0.459 38.946 38.487 0.001 0.000 1.065 64 N HN 0.784 nan 8.380 nan 0.000 0.462 65 K N 3.169 123.568 120.400 -0.002 0.000 2.044 65 K HA -0.244 4.069 4.320 -0.012 0.000 0.210 65 K C 1.691 178.288 176.600 -0.005 0.000 1.049 65 K CA 1.629 57.913 56.287 -0.005 0.000 0.927 65 K CB -0.371 32.127 32.500 -0.004 0.000 0.713 65 K HN 0.738 nan 8.250 nan 0.000 0.443 66 A N 1.063 123.881 122.820 -0.004 0.000 1.892 66 A HA -0.221 4.092 4.320 -0.012 0.000 0.218 66 A C 2.350 179.931 177.584 -0.004 0.000 1.188 66 A CA 2.439 54.473 52.037 -0.004 0.000 0.631 66 A CB -0.773 18.226 19.000 -0.002 0.000 0.822 66 A HN 0.460 nan 8.150 nan 0.000 0.447 67 A N -0.836 121.982 122.820 -0.003 0.000 1.908 67 A HA -0.020 4.293 4.320 -0.012 0.000 0.218 67 A C 2.216 179.797 177.584 -0.006 0.000 1.181 67 A CA 1.904 53.939 52.037 -0.003 0.000 0.627 67 A CB -0.901 18.099 19.000 0.000 0.000 0.818 67 A HN 0.475 nan 8.150 nan 0.000 0.445 68 V N -0.318 119.591 119.914 -0.008 0.000 2.548 68 V HA -0.166 3.947 4.120 -0.012 0.000 0.249 68 V C 2.712 178.797 176.094 -0.015 0.000 1.055 68 V CA 2.050 64.342 62.300 -0.014 0.000 1.065 68 V CB -0.613 31.200 31.823 -0.018 0.000 0.681 68 V HN 0.546 nan 8.190 nan 0.000 0.462 69 S N -0.266 115.428 115.700 -0.011 0.000 2.348 69 S HA -0.217 4.246 4.470 -0.012 0.000 0.221 69 S C 2.129 176.723 174.600 -0.010 0.000 1.033 69 S CA 1.755 59.949 58.200 -0.010 0.000 1.010 69 S CB -0.364 62.831 63.200 -0.008 0.000 0.891 69 S HN 0.552 nan 8.310 nan 0.000 0.442 70 R N 1.131 121.626 120.500 -0.009 0.000 2.091 70 R HA -0.042 4.291 4.340 -0.012 0.000 0.238 70 R C 2.326 178.620 176.300 -0.010 0.000 1.136 70 R CA 1.319 57.415 56.100 -0.008 0.000 0.959 70 R CB -0.095 30.201 30.300 -0.006 0.000 0.856 70 R HN 0.287 nan 8.270 nan 0.000 0.437 71 R N -0.417 120.075 120.500 -0.012 0.000 2.119 71 R HA -0.007 4.326 4.340 -0.012 0.000 0.222 71 R C 2.203 178.490 176.300 -0.020 0.000 1.088 71 R CA 0.995 57.085 56.100 -0.016 0.000 0.984 71 R CB 0.071 30.361 30.300 -0.016 0.000 0.884 71 R HN 0.124 nan 8.270 nan 0.000 0.447 72 V N 1.202 121.105 119.914 -0.019 0.000 2.488 72 V HA -0.169 3.944 4.120 -0.012 0.000 0.246 72 V C 1.915 177.999 176.094 -0.015 0.000 1.046 72 V CA 1.556 63.844 62.300 -0.020 0.000 1.053 72 V CB -0.247 31.565 31.823 -0.019 0.000 0.679 72 V HN 0.230 nan 8.190 nan 0.000 0.458 73 K N -0.156 120.236 120.400 -0.013 0.000 2.288 73 K HA -0.080 4.233 4.320 -0.012 0.000 0.201 73 K C 2.112 178.706 176.600 -0.010 0.000 1.048 73 K CA 0.845 57.126 56.287 -0.010 0.000 0.956 73 K CB -0.048 32.447 32.500 -0.008 0.000 0.746 73 K HN 0.405 nan 8.250 nan 0.000 0.461 74 K N 0.414 120.807 120.400 -0.012 0.000 2.186 74 K HA 0.025 4.338 4.320 -0.012 0.000 0.202 74 K C 1.839 178.430 176.600 -0.014 0.000 1.052 74 K CA 0.638 56.917 56.287 -0.012 0.000 0.965 74 K CB 0.151 32.643 32.500 -0.014 0.000 0.746 74 K HN 0.077 nan 8.250 nan 0.000 0.457 75 L N 0.785 121.997 121.223 -0.018 0.000 2.240 75 L HA -0.087 4.246 4.340 -0.012 0.000 0.211 75 L C 2.118 178.983 176.870 -0.009 0.000 1.106 75 L CA 0.623 55.451 54.840 -0.019 0.000 0.793 75 L CB -0.179 41.863 42.059 -0.028 0.000 0.927 75 L HN 0.132 nan 8.230 nan 0.000 0.446 76 L N -0.232 120.986 121.223 -0.008 0.000 2.044 76 L HA -0.175 4.158 4.340 -0.012 0.000 0.205 76 L C 2.476 179.344 176.870 -0.002 0.000 1.075 76 L CA 1.113 55.951 54.840 -0.004 0.000 0.747 76 L CB -0.590 41.466 42.059 -0.005 0.000 0.903 76 L HN 0.389 nan 8.230 nan 0.000 0.435 77 N N 0.782 119.479 118.700 -0.005 0.000 2.348 77 N HA -0.170 4.563 4.740 -0.012 0.000 0.185 77 N C 1.419 176.926 175.510 -0.003 0.000 1.019 77 N CA 1.365 54.413 53.050 -0.004 0.000 0.880 77 N CB 0.236 38.720 38.487 -0.006 0.000 0.965 77 N HN 0.318 nan 8.380 nan 0.000 0.437 78 A N 0.221 123.039 122.820 -0.002 0.000 2.275 78 A HA 0.133 4.445 4.320 -0.012 0.000 0.212 78 A C 0.570 178.161 177.584 0.011 0.000 1.201 78 A CA 0.030 52.068 52.037 0.002 0.000 0.843 78 A CB -0.130 18.872 19.000 0.004 0.000 0.873 78 A HN 0.441 nan 8.150 nan 0.000 0.492 79 E N -1.506 118.700 120.200 0.009 0.000 2.660 79 E HA -0.223 4.120 4.350 -0.012 0.000 0.260 79 E C 0.357 176.975 176.600 0.029 0.000 1.122 79 E CA 0.602 57.012 56.400 0.015 0.000 0.755 79 E CB -1.661 28.047 29.700 0.014 0.000 1.345 79 E HN 0.697 nan 8.360 nan 0.000 0.421 80 L N -0.632 120.607 121.223 0.026 0.000 2.554 80 L HA 0.232 4.565 4.340 -0.012 0.000 0.225 80 L C 0.766 177.646 176.870 0.018 0.000 1.104 80 L CA 0.143 55.003 54.840 0.034 0.000 0.866 80 L CB 0.795 42.862 42.059 0.014 0.000 1.047 80 L HN 0.022 nan 8.230 nan 0.000 0.468 81 V N -0.325 119.595 119.914 0.009 0.000 3.206 81 V HA 0.501 4.614 4.120 -0.012 0.000 0.305 81 V C -1.434 174.663 176.094 0.005 0.000 1.257 81 V CA -0.600 61.703 62.300 0.005 0.000 1.057 81 V CB 2.753 34.573 31.823 -0.006 0.000 1.075 81 V HN 0.310 nan 8.190 nan 0.000 0.443 82 K N 2.157 122.559 120.400 0.004 0.000 2.428 82 K HA 0.659 4.972 4.320 -0.012 0.000 0.279 82 K C -1.793 174.807 176.600 0.001 0.000 1.041 82 K CA -0.968 55.321 56.287 0.003 0.000 0.887 82 K CB 1.762 34.266 32.500 0.007 0.000 1.535 82 K HN 0.504 nan 8.250 nan 0.000 0.417 83 L N 1.052 122.275 121.223 0.001 0.000 2.400 83 L HA 0.340 4.673 4.340 -0.012 0.000 0.264 83 L C 0.943 177.813 176.870 0.001 0.000 1.061 83 L CA -0.842 53.998 54.840 -0.000 0.000 0.799 83 L CB 1.320 43.379 42.059 -0.001 0.000 1.240 83 L HN 0.844 nan 8.230 nan 0.000 0.461 96 I N 3.236 123.804 120.570 -0.004 0.000 2.826 96 I HA -0.094 4.069 4.170 -0.012 0.000 0.295 96 I C -0.232 175.882 176.117 -0.005 0.000 1.213 96 I CA 0.567 61.865 61.300 -0.004 0.000 1.436 96 I CB 0.055 38.053 38.000 -0.002 0.000 1.348 96 I HN 0.231 nan 8.210 nan 0.000 0.570 97 I N 7.851 128.416 120.570 -0.008 0.000 2.405 97 I HA 0.239 4.402 4.170 -0.012 0.000 0.280 97 I C 0.143 176.256 176.117 -0.007 0.000 1.027 97 I CA -0.402 60.893 61.300 -0.009 0.000 1.161 97 I CB 0.904 38.896 38.000 -0.014 0.000 1.300 97 I HN 0.613 nan 8.210 nan 0.000 0.463 98 K N 6.154 126.553 120.400 -0.003 0.000 2.306 98 K HA 0.724 5.036 4.320 -0.012 0.000 0.236 98 K C -0.848 175.754 176.600 0.005 0.000 1.013 98 K CA -0.900 55.388 56.287 0.001 0.000 0.857 98 K CB 1.970 34.472 32.500 0.004 0.000 1.214 98 K HN 0.248 nan 8.250 nan 0.000 0.449 99 L N 2.385 123.614 121.223 0.010 0.000 2.426 99 L HA 0.108 4.441 4.340 -0.012 0.000 0.271 99 L C 0.651 177.534 176.870 0.022 0.000 1.169 99 L CA -0.298 54.553 54.840 0.018 0.000 0.836 99 L CB 1.167 43.241 42.059 0.026 0.000 1.112 99 L HN 0.941 nan 8.230 nan 0.000 0.465 100 S N 1.586 117.302 115.700 0.027 0.000 2.713 100 S HA 0.265 4.728 4.470 -0.012 0.000 0.277 100 S C 0.792 175.417 174.600 0.042 0.000 1.168 100 S CA -0.899 57.319 58.200 0.030 0.000 0.994 100 S CB 1.075 64.293 63.200 0.030 0.000 1.054 100 S HN 0.601 nan 8.310 nan 0.000 0.555 101 N N 0.845 119.570 118.700 0.042 0.000 2.331 101 N HA -0.038 4.695 4.740 -0.012 0.000 0.180 101 N C 1.322 176.878 175.510 0.076 0.000 1.019 101 N CA 0.855 53.935 53.050 0.050 0.000 0.881 101 N CB -0.259 38.252 38.487 0.040 0.000 0.972 101 N HN 0.597 nan 8.380 nan 0.000 0.435 102 K N 0.472 120.924 120.400 0.087 0.000 2.155 102 K HA 0.016 4.329 4.320 -0.012 0.000 0.203 102 K C 2.070 178.784 176.600 0.190 0.000 1.052 102 K CA 0.886 57.256 56.287 0.139 0.000 0.948 102 K CB -0.106 32.465 32.500 0.119 0.000 0.728 102 K HN 0.170 nan 8.250 nan 0.000 0.448 103 G N 1.672 110.546 108.800 0.124 0.000 2.403 103 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.216 103 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.216 103 G C 1.376 176.345 174.900 0.117 0.000 1.154 103 G CA 0.405 45.568 45.100 0.105 0.000 0.784 103 G HN 0.192 nan 8.290 nan 0.000 0.538 104 K N 0.344 120.798 120.400 0.090 0.000 2.097 104 K HA -0.019 4.294 4.320 -0.012 0.000 0.206 104 K C 2.464 179.104 176.600 0.066 0.000 1.049 104 K CA 1.054 57.382 56.287 0.068 0.000 0.933 104 K CB -0.068 32.462 32.500 0.049 0.000 0.717 104 K HN 0.180 nan 8.250 nan 0.000 0.442 105 K N -0.351 120.108 120.400 0.098 0.000 2.211 105 K HA -0.170 4.143 4.320 -0.012 0.000 0.203 105 K C 1.934 178.575 176.600 0.069 0.000 1.050 105 K CA 1.128 57.473 56.287 0.096 0.000 0.945 105 K CB -0.130 32.459 32.500 0.148 0.000 0.732 105 K HN 0.178 nan 8.250 nan 0.000 0.451 106 Y N 1.370 121.618 120.300 -0.086 0.000 2.163 106 Y HA -0.175 4.368 4.550 -0.012 0.000 0.288 106 Y C 1.710 177.504 175.900 -0.176 0.000 1.136 106 Y CA 1.187 59.096 58.100 -0.318 0.000 1.147 106 Y CB 0.018 38.122 38.460 -0.594 0.000 0.987 106 Y HN -0.111 nan 8.280 nan 0.000 0.509 107 I N 0.915 121.440 120.570 -0.076 0.000 2.567 107 I HA -0.251 3.912 4.170 -0.012 0.000 0.257 107 I C 1.865 177.899 176.117 -0.138 0.000 1.184 107 I CA 1.446 62.676 61.300 -0.116 0.000 1.451 107 I CB -1.093 36.914 38.000 0.012 0.000 1.089 107 I HN 0.349 nan 8.210 nan 0.000 0.441 108 K N 0.371 120.710 120.400 -0.101 0.000 2.166 108 K HA -0.032 4.281 4.320 -0.012 0.000 0.201 108 K C 1.838 178.374 176.600 -0.107 0.000 1.052 108 K CA 0.528 56.771 56.287 -0.073 0.000 0.969 108 K CB -0.002 32.483 32.500 -0.026 0.000 0.761 108 K HN 0.272 nan 8.250 nan 0.000 0.459 109 E N 0.674 120.781 120.200 -0.155 0.000 2.347 109 E HA -0.120 4.223 4.350 -0.012 0.000 0.196 109 E C 1.971 178.426 176.600 -0.241 0.000 1.008 109 E CA 0.495 56.800 56.400 -0.159 0.000 0.852 109 E CB 0.192 29.809 29.700 -0.137 0.000 0.783 109 E HN 0.171 nan 8.360 nan 0.000 0.505 110 R N 1.088 121.376 120.500 -0.353 0.000 2.080 110 R HA -0.035 4.298 4.340 -0.012 0.000 0.222 110 R C 1.859 178.056 176.300 -0.172 0.000 1.107 110 R CA 0.842 56.737 56.100 -0.343 0.000 0.980 110 R CB 0.230 30.244 30.300 -0.478 0.000 0.879 110 R HN -0.063 nan 8.270 nan 0.000 0.439 111 K N 0.403 120.726 120.400 -0.130 0.000 2.002 111 K HA -0.082 4.231 4.320 -0.012 0.000 0.209 111 K C 2.143 178.714 176.600 -0.047 0.000 1.048 111 K CA 1.527 57.773 56.287 -0.069 0.000 0.930 111 K CB -0.279 32.192 32.500 -0.048 0.000 0.714 111 K HN 0.177 nan 8.250 nan 0.000 0.438 112 A N 1.445 124.235 122.820 -0.049 0.000 1.958 112 A HA -0.223 4.090 4.320 -0.012 0.000 0.221 112 A C 2.128 179.712 177.584 0.000 0.000 1.178 112 A CA 1.704 53.725 52.037 -0.026 0.000 0.642 112 A CB -0.738 18.238 19.000 -0.039 0.000 0.816 112 A HN 0.260 nan 8.150 nan 0.000 0.453 113 I N -1.232 119.326 120.570 -0.019 0.000 2.584 113 I HA -0.172 3.991 4.170 -0.012 0.000 0.255 113 I C 2.488 178.617 176.117 0.019 0.000 1.145 113 I CA 0.596 61.906 61.300 0.016 0.000 1.462 113 I CB -0.182 37.804 38.000 -0.022 0.000 1.102 113 I HN 0.266 nan 8.210 nan 0.000 0.433 114 M N 0.007 119.598 119.600 -0.016 0.000 2.123 114 M HA -0.112 4.361 4.480 -0.012 0.000 0.263 114 M C 2.564 178.861 176.300 -0.005 0.000 1.069 114 M CA 1.572 56.859 55.300 -0.021 0.000 1.133 114 M CB -1.216 31.364 32.600 -0.032 0.000 1.356 114 M HN 0.079 nan 8.290 nan 0.000 0.415 115 S N -0.559 115.147 115.700 0.011 0.000 2.383 115 S HA -0.200 4.263 4.470 -0.012 0.000 0.229 115 S C 1.863 176.494 174.600 0.050 0.000 1.030 115 S CA 1.225 59.438 58.200 0.022 0.000 1.002 115 S CB -0.740 62.474 63.200 0.023 0.000 0.829 115 S HN 0.544 nan 8.310 nan 0.000 0.467 116 H N 1.206 120.256 119.070 -0.033 0.000 2.357 116 H HA -0.090 4.459 4.556 -0.012 0.000 0.301 116 H C 2.187 177.494 175.328 -0.035 0.000 1.082 116 H CA 1.745 57.773 56.048 -0.032 0.000 1.342 116 H CB -0.052 29.692 29.762 -0.030 0.000 1.389 116 H HN 0.536 nan 8.280 nan 0.000 0.511 117 I N -0.612 119.835 120.570 -0.205 0.000 2.584 117 I HA 0.121 4.284 4.170 -0.012 0.000 0.255 117 I C 2.647 178.669 176.117 -0.159 0.000 1.145 117 I CA 1.228 62.372 61.300 -0.259 0.000 1.462 117 I CB -0.534 37.371 38.000 -0.159 0.000 1.102 117 I HN 0.135 nan 8.210 nan 0.000 0.433 118 A N 1.799 124.563 122.820 -0.092 0.000 1.883 118 A HA -0.227 4.086 4.320 -0.012 0.000 0.217 118 A C 2.585 180.112 177.584 -0.095 0.000 1.186 118 A CA 2.760 54.757 52.037 -0.065 0.000 0.624 118 A CB -1.420 17.566 19.000 -0.024 0.000 0.822 118 A HN 0.684 nan 8.150 nan 0.000 0.444 119 S N 0.206 115.856 115.700 -0.083 0.000 2.368 119 S HA -0.226 4.237 4.470 -0.012 0.000 0.225 119 S C 1.494 176.012 174.600 -0.137 0.000 1.030 119 S CA 1.575 59.721 58.200 -0.091 0.000 0.999 119 S CB -0.674 62.503 63.200 -0.038 0.000 0.844 119 S HN 0.503 nan 8.310 nan 0.000 0.459 120 D N 2.242 122.549 120.400 -0.155 0.000 2.126 120 D HA -0.132 4.501 4.640 -0.012 0.000 0.190 120 D C 1.918 178.113 176.300 -0.176 0.000 1.001 120 D CA 1.764 55.666 54.000 -0.164 0.000 0.841 120 D CB -0.443 40.233 40.800 -0.208 0.000 0.949 120 D HN 0.544 nan 8.370 nan 0.000 0.446 121 M N -0.327 119.160 119.600 -0.189 0.000 2.619 121 M HA 0.002 4.475 4.480 -0.012 0.000 0.251 121 M C 1.160 177.171 176.300 -0.482 0.000 1.106 121 M CA 0.959 56.124 55.300 -0.225 0.000 1.086 121 M CB 0.058 32.581 32.600 -0.128 0.000 1.465 121 M HN 0.015 nan 8.290 nan 0.000 0.506 122 T N -4.087 110.157 114.554 -0.516 0.000 3.170 122 T HA 0.152 4.495 4.350 -0.012 0.000 0.288 122 T C 1.366 175.757 174.700 -0.515 0.000 0.992 122 T CA 0.186 61.739 62.100 -0.911 0.000 0.909 122 T CB -0.190 68.362 68.868 -0.526 0.000 1.133 122 T HN 0.306 nan 8.240 nan 0.000 0.530 123 S N 2.437 117.951 115.700 -0.310 0.000 2.465 123 S HA -0.146 4.317 4.470 -0.012 0.000 0.241 123 S C 1.485 176.022 174.600 -0.104 0.000 1.000 123 S CA 1.170 59.278 58.200 -0.154 0.000 0.964 123 S CB -0.478 62.658 63.200 -0.106 0.000 0.763 123 S HN 0.758 nan 8.310 nan 0.000 0.512 124 D N -0.257 120.060 120.400 -0.138 0.000 2.395 124 D HA 0.149 4.782 4.640 -0.012 0.000 0.213 124 D C 0.146 176.565 176.300 0.198 0.000 1.110 124 D CA -0.600 53.408 54.000 0.013 0.000 0.835 124 D CB -0.567 40.249 40.800 0.026 0.000 0.965 124 D HN 0.456 nan 8.370 nan 0.000 0.505 125 F N 0.916 120.867 119.950 0.003 0.000 2.440 125 F HA 0.140 4.662 4.527 -0.008 0.000 0.323 125 F C 0.953 176.753 175.800 -0.000 0.000 1.192 125 F CA -0.884 57.117 58.000 0.001 0.000 1.252 125 F CB 0.700 39.702 39.000 0.004 0.000 1.214 125 F HN -0.191 nan 8.300 nan 0.000 0.578 126 D N 0.544 121.044 120.400 0.166 0.000 2.380 126 D HA 0.061 4.694 4.640 -0.012 0.000 0.230 126 D C 0.962 177.304 176.300 0.070 0.000 1.154 126 D CA -0.207 53.840 54.000 0.078 0.000 0.859 126 D CB 1.031 41.844 40.800 0.022 0.000 1.045 126 D HN 0.451 nan 8.370 nan 0.000 0.495 127 S N 3.627 119.373 115.700 0.076 0.000 2.441 127 S HA -0.269 4.194 4.470 -0.012 0.000 0.242 127 S C 1.456 176.077 174.600 0.034 0.000 1.018 127 S CA 1.021 59.259 58.200 0.063 0.000 0.988 127 S CB -0.161 63.068 63.200 0.049 0.000 0.778 127 S HN 0.524 nan 8.310 nan 0.000 0.498 128 K N 0.564 120.976 120.400 0.019 0.000 2.211 128 K HA 0.141 4.454 4.320 -0.012 0.000 0.201 128 K C 2.330 178.922 176.600 -0.013 0.000 1.052 128 K CA 0.748 57.037 56.287 0.003 0.000 0.973 128 K CB -0.072 32.428 32.500 -0.000 0.000 0.766 128 K HN 0.491 nan 8.250 nan 0.000 0.466 129 E N 1.026 121.212 120.200 -0.023 0.000 2.038 129 E HA -0.188 4.155 4.350 -0.012 0.000 0.195 129 E C 1.912 178.476 176.600 -0.059 0.000 1.000 129 E CA 1.014 57.381 56.400 -0.055 0.000 0.803 129 E CB 0.019 29.665 29.700 -0.091 0.000 0.750 129 E HN 0.125 nan 8.360 nan 0.000 0.448 130 I N 1.668 122.211 120.570 -0.043 0.000 2.194 130 I HA -0.290 3.873 4.170 -0.012 0.000 0.246 130 I C 2.135 178.244 176.117 -0.013 0.000 1.093 130 I CA 1.519 62.805 61.300 -0.023 0.000 1.355 130 I CB -1.185 36.841 38.000 0.044 0.000 1.046 130 I HN 0.204 nan 8.210 nan 0.000 0.413 131 E N 0.636 120.832 120.200 -0.006 0.000 2.023 131 E HA -0.291 4.052 4.350 -0.012 0.000 0.196 131 E C 2.226 178.815 176.600 -0.019 0.000 1.003 131 E CA 1.740 58.136 56.400 -0.006 0.000 0.809 131 E CB -0.196 29.501 29.700 -0.004 0.000 0.755 131 E HN 0.406 nan 8.360 nan 0.000 0.449 132 K N 0.805 121.188 120.400 -0.028 0.000 2.103 132 K HA -0.162 4.151 4.320 -0.012 0.000 0.207 132 K C 2.062 178.636 176.600 -0.044 0.000 1.048 132 K CA 1.144 57.409 56.287 -0.036 0.000 0.930 132 K CB -0.026 32.450 32.500 -0.041 0.000 0.716 132 K HN -0.041 nan 8.250 nan 0.000 0.444 133 V N 1.225 121.107 119.914 -0.053 0.000 2.343 133 V HA -0.230 3.882 4.120 -0.012 0.000 0.247 133 V C 2.538 178.606 176.094 -0.044 0.000 1.051 133 V CA 2.132 64.394 62.300 -0.064 0.000 1.036 133 V CB -0.535 31.237 31.823 -0.085 0.000 0.654 133 V HN 0.424 nan 8.190 nan 0.000 0.451 134 R N -0.178 120.307 120.500 -0.026 0.000 2.092 134 R HA -0.181 4.152 4.340 -0.012 0.000 0.231 134 R C 2.321 178.614 176.300 -0.012 0.000 1.119 134 R CA 1.594 57.687 56.100 -0.010 0.000 0.970 134 R CB -0.186 30.117 30.300 0.005 0.000 0.864 134 R HN 0.614 nan 8.270 nan 0.000 0.440 135 Q N -0.289 119.500 119.800 -0.018 0.000 2.124 135 Q HA -0.121 4.212 4.340 -0.012 0.000 0.202 135 Q C 2.121 178.106 176.000 -0.025 0.000 0.977 135 Q CA 1.632 57.423 55.803 -0.021 0.000 0.850 135 Q CB 0.053 28.776 28.738 -0.025 0.000 0.901 135 Q HN 0.211 nan 8.270 nan 0.000 0.429 136 V N 1.083 120.977 119.914 -0.033 0.000 2.427 136 V HA -0.227 3.886 4.120 -0.012 0.000 0.248 136 V C 2.077 178.152 176.094 -0.031 0.000 1.051 136 V CA 1.470 63.746 62.300 -0.039 0.000 1.048 136 V CB -0.388 31.401 31.823 -0.056 0.000 0.666 136 V HN 0.336 nan 8.190 nan 0.000 0.456 137 L N -0.621 120.587 121.223 -0.026 0.000 2.240 137 L HA -0.085 4.247 4.340 -0.012 0.000 0.211 137 L C 2.477 179.352 176.870 0.009 0.000 1.106 137 L CA 1.196 56.028 54.840 -0.014 0.000 0.793 137 L CB -0.490 41.563 42.059 -0.011 0.000 0.927 137 L HN 0.359 nan 8.230 nan 0.000 0.446 138 E N 0.358 120.566 120.200 0.013 0.000 2.106 138 E HA -0.161 4.182 4.350 -0.012 0.000 0.192 138 E C 2.268 178.907 176.600 0.064 0.000 0.984 138 E CA 1.012 57.434 56.400 0.037 0.000 0.806 138 E CB 0.049 29.763 29.700 0.023 0.000 0.750 138 E HN 0.503 nan 8.360 nan 0.000 0.458 139 I N 0.735 121.324 120.570 0.031 0.000 2.286 139 I HA -0.219 3.944 4.170 -0.012 0.000 0.245 139 I C 2.283 178.447 176.117 0.078 0.000 1.104 139 I CA 0.840 62.166 61.300 0.043 0.000 1.397 139 I CB -0.124 37.868 38.000 -0.014 0.000 1.072 139 I HN 0.082 nan 8.210 nan 0.000 0.417 140 I N 0.794 121.376 120.570 0.021 0.000 2.226 140 I HA -0.304 3.859 4.170 -0.012 0.000 0.245 140 I C 2.301 178.413 176.117 -0.009 0.000 1.100 140 I CA 1.515 62.807 61.300 -0.013 0.000 1.374 140 I CB -0.416 37.562 38.000 -0.036 0.000 1.057 140 I HN 0.269 nan 8.210 nan 0.000 0.413 141 D N 0.495 120.908 120.400 0.021 0.000 2.104 141 D HA -0.303 4.330 4.640 -0.012 0.000 0.194 141 D C 2.145 178.461 176.300 0.026 0.000 0.994 141 D CA 1.555 55.566 54.000 0.019 0.000 0.830 141 D CB -0.309 40.513 40.800 0.037 0.000 0.959 141 D HN 0.389 nan 8.370 nan 0.000 0.452 142 Y N 1.167 121.450 120.300 -0.029 0.000 2.102 142 Y HA -0.244 4.300 4.550 -0.011 0.000 0.280 142 Y C 2.300 178.187 175.900 -0.023 0.000 1.178 142 Y CA 2.247 60.338 58.100 -0.015 0.000 1.146 142 Y CB -0.174 38.281 38.460 -0.008 0.000 0.968 142 Y HN -0.075 nan 8.280 nan 0.000 0.504 143 R N -0.109 120.388 120.500 -0.005 0.000 2.115 143 R HA -0.055 4.277 4.340 -0.012 0.000 0.226 143 R C 2.312 178.414 176.300 -0.329 0.000 1.100 143 R CA 1.573 57.571 56.100 -0.171 0.000 0.980 143 R CB -0.324 29.864 30.300 -0.187 0.000 0.875 143 R HN 0.419 nan 8.270 nan 0.000 0.445 144 I N 1.110 121.541 120.570 -0.232 0.000 2.179 144 I HA -0.317 3.846 4.170 -0.012 0.000 0.242 144 I C 2.285 178.342 176.117 -0.100 0.000 1.088 144 I CA 1.531 62.725 61.300 -0.178 0.000 1.357 144 I CB -0.310 37.632 38.000 -0.096 0.000 1.051 144 I HN 0.250 nan 8.210 nan 0.000 0.409 145 Q N 0.033 119.765 119.800 -0.112 0.000 2.124 145 Q HA -0.170 4.163 4.340 -0.012 0.000 0.202 145 Q C 2.448 178.401 176.000 -0.079 0.000 0.977 145 Q CA 1.713 57.460 55.803 -0.093 0.000 0.850 145 Q CB -0.135 28.529 28.738 -0.124 0.000 0.901 145 Q HN 0.388 nan 8.270 nan 0.000 0.429 146 S N -0.190 115.438 115.700 -0.120 0.000 2.348 146 S HA -0.149 4.313 4.470 -0.012 0.000 0.221 146 S C 1.671 176.378 174.600 0.180 0.000 1.033 146 S CA 1.158 59.353 58.200 -0.009 0.000 1.010 146 S CB -0.248 62.953 63.200 0.000 0.000 0.891 146 S HN 0.374 nan 8.310 nan 0.000 0.442 147 Y N 1.816 122.072 120.300 -0.074 0.000 2.293 147 Y HA -0.026 4.517 4.550 -0.011 0.000 0.291 147 Y C 2.807 178.686 175.900 -0.035 0.000 1.137 147 Y CA 0.542 58.618 58.100 -0.039 0.000 1.202 147 Y CB -1.564 36.882 38.460 -0.022 0.000 0.990 147 Y HN 0.190 nan 8.280 nan 0.000 0.537 148 T N 0.231 114.863 114.554 0.129 0.000 3.077 148 T HA -0.072 4.271 4.350 -0.012 0.000 0.269 148 T C 1.144 175.862 174.700 0.031 0.000 1.146 148 T CA 0.687 62.823 62.100 0.060 0.000 1.091 148 T CB -0.458 68.427 68.868 0.027 0.000 0.892 148 T HN 0.227 nan 8.240 nan 0.000 0.533 149 S N 1.517 117.230 115.700 0.023 0.000 2.629 149 S HA 0.155 4.618 4.470 -0.012 0.000 0.250 149 S C 1.526 176.129 174.600 0.004 0.000 1.318 149 S CA -0.642 57.560 58.200 0.004 0.000 0.970 149 S CB 0.318 63.514 63.200 -0.007 0.000 0.996 149 S HN 0.224 nan 8.310 nan 0.000 0.563 150 K N 0.003 120.402 120.400 -0.001 0.000 1.986 150 K HA -0.120 4.193 4.320 -0.012 0.000 0.230 150 K C 0.380 176.981 176.600 0.002 0.000 1.048 150 K CA 1.938 58.225 56.287 -0.000 0.000 1.008 150 K CB -0.553 31.945 32.500 -0.003 0.000 0.737 150 K HN 0.504 nan 8.250 nan 0.000 0.447 151 L N 0.000 121.221 121.223 -0.003 0.000 2.949 151 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 151 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 151 L CB 0.000 42.062 42.059 0.005 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502