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 1otd_1_A DATA FIRST_RESID 21 DATA SEQUENCE SQLDNLAFGA IQLDGDGTIL QYNAAEGDIT GRNPKEVIGK NFFKDVAPCT DATA SEQUENCE DSPEFSGKFK EGVASGNLNT MFEYTFDYQM TPTKVKVHMK KALSGDSYWV DATA SEQUENCE FVKRV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.596 174.600 -0.007 0.000 1.055 21 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 21 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 22 Q N 0.821 120.612 119.800 -0.015 0.000 2.257 22 Q HA 0.448 4.807 4.340 0.031 0.000 0.262 22 Q C 0.457 176.443 176.000 -0.024 0.000 0.997 22 Q CA -0.379 55.420 55.803 -0.008 0.000 0.873 22 Q CB 1.822 30.555 28.738 -0.008 0.000 1.312 22 Q HN 0.555 nan 8.270 nan 0.000 0.450 23 L N 1.701 122.929 121.223 0.007 0.000 2.093 23 L HA -0.136 4.222 4.340 0.031 0.000 0.208 23 L C 1.192 178.037 176.870 -0.041 0.000 1.085 23 L CA 1.954 56.799 54.840 0.008 0.000 0.755 23 L CB -0.008 42.106 42.059 0.091 0.000 0.904 23 L HN 0.593 nan 8.230 nan 0.000 0.435 24 D N -0.784 119.604 120.400 -0.020 0.000 2.347 24 D HA -0.079 4.580 4.640 0.031 0.000 0.215 24 D C 1.339 177.603 176.300 -0.059 0.000 0.976 24 D CA 0.424 54.405 54.000 -0.031 0.000 0.884 24 D CB -0.115 40.684 40.800 -0.002 0.000 0.915 24 D HN 0.368 nan 8.370 nan 0.000 0.526 25 N N 0.142 118.800 118.700 -0.070 0.000 2.467 25 N HA 0.026 4.785 4.740 0.031 0.000 0.184 25 N C 0.473 175.900 175.510 -0.138 0.000 1.106 25 N CA 0.102 53.104 53.050 -0.079 0.000 0.892 25 N CB 0.375 38.826 38.487 -0.059 0.000 0.969 25 N HN 0.264 nan 8.380 nan 0.000 0.454 26 L N 0.249 121.330 121.223 -0.237 0.000 2.397 26 L HA 0.211 4.569 4.340 0.031 0.000 0.271 26 L C 1.335 177.961 176.870 -0.406 0.000 1.148 26 L CA -0.471 54.087 54.840 -0.470 0.000 0.825 26 L CB 0.805 42.327 42.059 -0.895 0.000 1.117 26 L HN -0.028 nan 8.230 nan 0.000 0.456 27 A N 3.296 125.936 122.820 -0.299 0.000 2.238 27 A HA 0.174 4.512 4.320 0.031 0.000 0.208 27 A C 0.286 177.884 177.584 0.024 0.000 1.177 27 A CA 0.198 52.194 52.037 -0.068 0.000 0.804 27 A CB -0.439 18.597 19.000 0.060 0.000 0.823 27 A HN 0.595 nan 8.150 nan 0.000 0.482 28 F N -3.162 116.800 119.950 0.020 0.000 2.598 28 F HA 0.771 5.317 4.527 0.033 0.000 0.327 28 F C 0.503 176.345 175.800 0.070 0.000 1.057 28 F CA -1.594 56.431 58.000 0.041 0.000 0.957 28 F CB 0.340 39.359 39.000 0.032 0.000 1.278 28 F HN -0.033 nan 8.300 nan 0.000 0.484 29 G N 0.056 109.029 108.800 0.288 0.000 2.442 29 G HA2 0.511 4.489 3.960 0.031 0.000 0.249 29 G HA3 0.511 4.489 3.960 0.031 0.000 0.249 29 G C -1.269 173.795 174.900 0.273 0.000 1.263 29 G CA -0.142 45.047 45.100 0.149 0.000 0.846 29 G HN 1.133 nan 8.290 nan 0.000 0.555 30 A N 1.802 124.676 122.820 0.090 0.000 2.408 30 A HA 0.718 5.056 4.320 0.031 0.000 0.295 30 A C -0.689 176.895 177.584 0.000 0.000 1.040 30 A CA -0.545 51.601 52.037 0.182 0.000 0.707 30 A CB 1.143 20.354 19.000 0.350 0.000 1.235 30 A HN 0.661 nan 8.150 nan 0.000 0.418 31 I N 1.596 122.112 120.570 -0.090 0.000 2.466 31 I HA 0.369 4.557 4.170 0.031 0.000 0.289 31 I C -0.144 175.739 176.117 -0.391 0.000 1.026 31 I CA -0.410 60.755 61.300 -0.226 0.000 1.078 31 I CB 2.218 39.991 38.000 -0.379 0.000 1.249 31 I HN 0.790 nan 8.210 nan 0.000 0.429 32 Q N 6.505 125.938 119.800 -0.611 0.000 2.257 32 Q HA 0.661 5.020 4.340 0.031 0.000 0.255 32 Q C -1.691 173.982 176.000 -0.544 0.000 0.920 32 Q CA -0.574 54.591 55.803 -1.063 0.000 0.927 32 Q CB 1.579 29.466 28.738 -1.417 0.000 1.229 32 Q HN 0.598 nan 8.270 nan 0.000 0.433 33 L N 2.945 123.934 121.223 -0.389 0.000 2.354 33 L HA 0.432 4.791 4.340 0.031 0.000 0.269 33 L C -0.159 176.749 176.870 0.063 0.000 1.005 33 L CA -1.175 53.580 54.840 -0.142 0.000 0.819 33 L CB 1.661 43.648 42.059 -0.119 0.000 1.311 33 L HN 0.787 nan 8.230 nan 0.000 0.423 34 D N 0.907 121.363 120.400 0.092 0.000 2.447 34 D HA 0.101 4.759 4.640 0.031 0.000 0.265 34 D C 1.118 177.639 176.300 0.369 0.000 1.250 34 D CA -0.283 53.842 54.000 0.208 0.000 1.046 34 D CB 0.962 41.825 40.800 0.105 0.000 1.095 34 D HN 0.561 nan 8.370 nan 0.000 0.555 35 G N -1.212 107.792 108.800 0.340 0.000 2.744 35 G HA2 -0.125 3.854 3.960 0.031 0.000 0.211 35 G HA3 -0.125 3.854 3.960 0.031 0.000 0.211 35 G C 0.687 175.726 174.900 0.233 0.000 1.143 35 G CA 0.100 45.314 45.100 0.190 0.000 0.788 35 G HN 0.439 nan 8.290 nan 0.000 0.534 36 D N 0.166 120.686 120.400 0.200 0.000 2.347 36 D HA 0.138 4.796 4.640 0.031 0.000 0.213 36 D C 2.037 178.454 176.300 0.195 0.000 0.985 36 D CA 0.952 55.050 54.000 0.163 0.000 0.879 36 D CB 0.178 41.035 40.800 0.095 0.000 0.919 36 D HN 0.373 nan 8.370 nan 0.000 0.526 37 G N 0.425 109.347 108.800 0.203 0.000 2.159 37 G HA2 -0.245 3.733 3.960 0.031 0.000 0.227 37 G HA3 -0.245 3.733 3.960 0.031 0.000 0.227 37 G C 0.468 175.326 174.900 -0.069 0.000 0.986 37 G CA 0.154 45.276 45.100 0.036 0.000 0.651 37 G HN 0.276 nan 8.290 nan 0.000 0.523 38 T N 1.507 116.057 114.554 -0.006 0.000 2.870 38 T HA 0.456 4.825 4.350 0.031 0.000 0.300 38 T C 1.026 175.680 174.700 -0.076 0.000 0.989 38 T CA 0.129 62.208 62.100 -0.035 0.000 1.139 38 T CB 1.106 69.969 68.868 -0.008 0.000 0.920 38 T HN 0.312 nan 8.240 nan 0.000 0.537 39 I N 4.388 124.907 120.570 -0.085 0.000 2.436 39 I HA 0.070 4.258 4.170 0.031 0.000 0.289 39 I C 1.200 177.266 176.117 -0.086 0.000 1.083 39 I CA -0.025 61.216 61.300 -0.098 0.000 1.372 39 I CB 0.498 38.464 38.000 -0.057 0.000 1.408 39 I HN 0.618 nan 8.210 nan 0.000 0.516 40 L N 5.406 126.556 121.223 -0.122 0.000 2.316 40 L HA 0.186 4.544 4.340 0.031 0.000 0.207 40 L C 0.610 177.430 176.870 -0.085 0.000 1.070 40 L CA 0.540 55.316 54.840 -0.107 0.000 0.820 40 L CB -0.177 41.791 42.059 -0.153 0.000 0.992 40 L HN 0.622 nan 8.230 nan 0.000 0.466 41 Q N -1.196 118.540 119.800 -0.106 0.000 2.416 41 Q HA 0.451 4.810 4.340 0.031 0.000 0.281 41 Q C -1.889 174.154 176.000 0.072 0.000 1.067 41 Q CA -0.617 55.179 55.803 -0.012 0.000 0.809 41 Q CB 3.194 31.931 28.738 -0.001 0.000 1.418 41 Q HN -0.026 nan 8.270 nan 0.000 0.411 42 Y N 2.213 122.499 120.300 -0.022 0.000 2.323 42 Y HA 0.232 4.801 4.550 0.032 0.000 0.322 42 Y C -1.252 174.664 175.900 0.026 0.000 1.133 42 Y CA -0.813 57.281 58.100 -0.009 0.000 1.093 42 Y CB 1.064 39.511 38.460 -0.021 0.000 1.203 42 Y HN 0.823 nan 8.280 nan 0.000 0.427 43 N N 3.247 121.903 118.700 -0.073 0.000 2.447 43 N HA 0.438 5.197 4.740 0.031 0.000 0.271 43 N C 0.681 176.194 175.510 0.005 0.000 1.226 43 N CA 0.060 53.107 53.050 -0.004 0.000 0.980 43 N CB 1.239 39.708 38.487 -0.030 0.000 1.206 43 N HN 0.637 nan 8.380 nan 0.000 0.558 44 A N 0.081 122.916 122.820 0.025 0.000 1.930 44 A HA 0.058 4.396 4.320 0.031 0.000 0.217 44 A C 2.129 179.727 177.584 0.023 0.000 1.175 44 A CA 1.998 54.060 52.037 0.043 0.000 0.627 44 A CB -1.364 17.653 19.000 0.028 0.000 0.815 44 A HN 0.878 nan 8.150 nan 0.000 0.443 45 A N -0.215 122.594 122.820 -0.018 0.000 1.933 45 A HA -0.130 4.208 4.320 0.031 0.000 0.218 45 A C 1.956 179.547 177.584 0.012 0.000 1.175 45 A CA 2.075 54.109 52.037 -0.005 0.000 0.628 45 A CB -0.423 18.557 19.000 -0.034 0.000 0.814 45 A HN 0.555 nan 8.150 nan 0.000 0.444 46 E N 0.082 120.246 120.200 -0.060 0.000 2.072 46 E HA -0.046 4.323 4.350 0.031 0.000 0.191 46 E C 1.972 178.590 176.600 0.030 0.000 0.985 46 E CA 1.577 57.912 56.400 -0.109 0.000 0.801 46 E CB -0.783 28.610 29.700 -0.512 0.000 0.750 46 E HN 0.385 nan 8.360 nan 0.000 0.452 47 G N 0.219 109.090 108.800 0.119 0.000 2.432 47 G HA2 -0.248 3.731 3.960 0.031 0.000 0.219 47 G HA3 -0.248 3.731 3.960 0.031 0.000 0.219 47 G C 1.210 176.202 174.900 0.153 0.000 1.135 47 G CA 0.952 46.209 45.100 0.262 0.000 0.767 47 G HN 0.243 nan 8.290 nan 0.000 0.550 48 D N 0.491 120.955 120.400 0.107 0.000 2.178 48 D HA -0.036 4.622 4.640 0.031 0.000 0.202 48 D C 2.485 178.845 176.300 0.101 0.000 0.974 48 D CA 0.367 54.419 54.000 0.086 0.000 0.841 48 D CB -0.047 40.791 40.800 0.064 0.000 0.953 48 D HN 0.380 nan 8.370 nan 0.000 0.478 49 I N 0.587 121.232 120.570 0.124 0.000 2.286 49 I HA -0.184 4.004 4.170 0.031 0.000 0.245 49 I C 2.218 178.439 176.117 0.174 0.000 1.104 49 I CA 1.465 62.857 61.300 0.152 0.000 1.397 49 I CB -0.093 38.023 38.000 0.193 0.000 1.072 49 I HN 0.070 nan 8.210 nan 0.000 0.417 50 T N -3.216 111.450 114.554 0.187 0.000 3.001 50 T HA 0.321 4.689 4.350 0.031 0.000 0.251 50 T C 1.533 176.304 174.700 0.119 0.000 1.040 50 T CA 0.445 62.654 62.100 0.182 0.000 0.985 50 T CB 0.824 69.820 68.868 0.213 0.000 1.011 50 T HN 0.461 nan 8.240 nan 0.000 0.509 51 G N 1.626 110.492 108.800 0.110 0.000 2.184 51 G HA2 -0.262 3.716 3.960 0.031 0.000 0.264 51 G HA3 -0.262 3.716 3.960 0.031 0.000 0.264 51 G C 0.129 175.064 174.900 0.058 0.000 0.975 51 G CA -0.100 45.041 45.100 0.068 0.000 0.642 51 G HN 0.657 nan 8.290 nan 0.000 0.536 52 R N 0.441 120.997 120.500 0.092 0.000 2.539 52 R HA 0.477 4.835 4.340 0.031 0.000 0.275 52 R C 0.369 176.691 176.300 0.036 0.000 1.077 52 R CA -0.579 55.539 56.100 0.030 0.000 1.097 52 R CB 0.396 30.680 30.300 -0.028 0.000 1.018 52 R HN 0.293 nan 8.270 nan 0.000 0.483 53 N N 3.190 121.870 118.700 -0.033 0.000 2.408 53 N HA 0.142 4.900 4.740 0.031 0.000 0.257 53 N C -1.999 173.468 175.510 -0.070 0.000 1.064 53 N CA -2.072 50.967 53.050 -0.018 0.000 0.952 53 N CB 1.194 39.664 38.487 -0.028 0.000 1.093 53 N HN 0.215 nan 8.380 nan 0.000 0.490 54 P HA -0.152 nan 4.420 nan 0.000 0.216 54 P C 0.692 177.961 177.300 -0.052 0.000 1.150 54 P CA 1.701 64.826 63.100 0.042 0.000 0.843 54 P CB 0.307 32.133 31.700 0.210 0.000 0.787 55 K N -0.462 119.923 120.400 -0.026 0.000 2.148 55 K HA -0.127 4.212 4.320 0.031 0.000 0.204 55 K C 2.030 178.589 176.600 -0.067 0.000 1.050 55 K CA 0.904 57.172 56.287 -0.032 0.000 0.942 55 K CB -0.282 32.208 32.500 -0.016 0.000 0.724 55 K HN 0.232 nan 8.250 nan 0.000 0.446 56 E N 0.714 120.859 120.200 -0.092 0.000 2.152 56 E HA -0.115 4.254 4.350 0.031 0.000 0.192 56 E C 1.980 178.496 176.600 -0.140 0.000 0.983 56 E CA 1.302 57.641 56.400 -0.101 0.000 0.818 56 E CB 0.249 29.892 29.700 -0.094 0.000 0.758 56 E HN 0.223 nan 8.360 nan 0.000 0.467 57 V N -0.944 118.833 119.914 -0.228 0.000 3.506 57 V HA 0.064 4.203 4.120 0.031 0.000 0.263 57 V C 1.137 177.111 176.094 -0.200 0.000 1.203 57 V CA -0.122 62.011 62.300 -0.278 0.000 1.133 57 V CB -0.205 31.292 31.823 -0.544 0.000 0.802 57 V HN -0.072 nan 8.190 nan 0.000 0.459 58 I N 2.793 123.275 120.570 -0.146 0.000 2.683 58 I HA 0.365 4.554 4.170 0.031 0.000 0.286 58 I C 1.656 177.731 176.117 -0.070 0.000 1.175 58 I CA 1.688 62.938 61.300 -0.084 0.000 1.429 58 I CB -0.436 37.535 38.000 -0.048 0.000 1.371 58 I HN 0.548 nan 8.210 nan 0.000 0.569 59 G N 5.684 114.448 108.800 -0.060 0.000 2.199 59 G HA2 -0.252 3.727 3.960 0.031 0.000 0.254 59 G HA3 -0.252 3.727 3.960 0.031 0.000 0.254 59 G C 0.520 175.388 174.900 -0.054 0.000 0.982 59 G CA -0.150 44.920 45.100 -0.050 0.000 0.632 59 G HN 0.558 nan 8.290 nan 0.000 0.529 60 K N 0.390 120.748 120.400 -0.070 0.000 2.109 60 K HA 0.359 4.698 4.320 0.031 0.000 0.243 60 K C 0.129 176.686 176.600 -0.071 0.000 1.006 60 K CA -0.746 55.498 56.287 -0.072 0.000 0.917 60 K CB 0.556 33.001 32.500 -0.092 0.000 1.081 60 K HN 0.134 nan 8.250 nan 0.000 0.468 61 N N 1.800 120.457 118.700 -0.072 0.000 2.442 61 N HA -0.028 4.730 4.740 0.031 0.000 0.265 61 N C 0.411 175.839 175.510 -0.137 0.000 1.138 61 N CA 0.084 53.088 53.050 -0.076 0.000 0.956 61 N CB 0.428 38.889 38.487 -0.044 0.000 1.067 61 N HN 0.473 nan 8.380 nan 0.000 0.474 62 F N 4.838 124.547 119.950 -0.402 0.000 2.102 62 F HA -0.117 4.430 4.527 0.034 0.000 0.298 62 F C 1.166 176.632 175.800 -0.557 0.000 1.105 62 F CA 1.568 59.225 58.000 -0.571 0.000 1.239 62 F CB -0.163 38.295 39.000 -0.903 0.000 0.991 62 F HN 0.514 nan 8.300 nan 0.000 0.474 63 F N 0.225 120.002 119.950 -0.288 0.000 2.293 63 F HA -0.034 4.510 4.527 0.027 0.000 0.297 63 F C 2.128 177.722 175.800 -0.343 0.000 1.089 63 F CA 0.929 58.693 58.000 -0.394 0.000 1.377 63 F CB -0.620 38.232 39.000 -0.246 0.000 1.051 63 F HN -0.154 nan 8.300 nan 0.000 0.511 64 K N -0.810 119.533 120.400 -0.095 0.000 2.334 64 K HA 0.036 4.375 4.320 0.031 0.000 0.195 64 K C 1.201 177.701 176.600 -0.166 0.000 1.045 64 K CA 0.774 56.996 56.287 -0.108 0.000 1.004 64 K CB 0.075 32.544 32.500 -0.051 0.000 0.837 64 K HN 0.214 nan 8.250 nan 0.000 0.510 65 D N -0.324 119.959 120.400 -0.195 0.000 3.099 65 D HA 0.003 4.661 4.640 0.031 0.000 0.291 65 D C 1.735 177.921 176.300 -0.190 0.000 1.209 65 D CA 0.386 54.287 54.000 -0.165 0.000 1.032 65 D CB 0.235 40.966 40.800 -0.116 0.000 1.324 65 D HN -0.210 nan 8.370 nan 0.000 0.440 66 V N 1.017 120.781 119.914 -0.250 0.000 2.379 66 V HA 0.171 4.309 4.120 0.031 0.000 0.245 66 V C 1.453 177.357 176.094 -0.317 0.000 1.044 66 V CA 1.638 63.794 62.300 -0.240 0.000 1.036 66 V CB -0.340 31.347 31.823 -0.227 0.000 0.664 66 V HN 0.391 nan 8.190 nan 0.000 0.453 67 A N -0.014 122.427 122.820 -0.632 0.000 3.248 67 A HA 0.496 4.835 4.320 0.031 0.000 0.315 67 A C -1.409 175.812 177.584 -0.604 0.000 0.974 67 A CA -0.783 50.801 52.037 -0.754 0.000 0.939 67 A CB 0.185 18.242 19.000 -1.571 0.000 1.061 67 A HN 0.350 nan 8.150 nan 0.000 0.481 68 P HA -0.133 nan 4.420 nan 0.000 0.222 68 P C 1.583 178.728 177.300 -0.258 0.000 1.147 68 P CA 1.488 64.345 63.100 -0.405 0.000 0.790 68 P CB -0.468 30.904 31.700 -0.547 0.000 0.780 69 C N -1.596 117.592 119.300 -0.186 0.000 2.472 69 C HA 0.051 4.530 4.460 0.031 0.000 0.278 69 C C 2.403 177.507 174.990 0.190 0.000 1.447 69 C CA 0.984 60.025 59.018 0.039 0.000 1.773 69 C CB -2.418 25.421 27.740 0.165 0.000 1.793 69 C HN 0.328 nan 8.230 nan 0.000 0.544 70 T N -3.598 110.925 114.554 -0.052 0.000 3.129 70 T HA 0.046 4.415 4.350 0.031 0.000 0.251 70 T C 0.238 174.886 174.700 -0.086 0.000 1.117 70 T CA 0.619 62.594 62.100 -0.209 0.000 1.034 70 T CB -0.565 67.739 68.868 -0.940 0.000 0.968 70 T HN 0.442 nan 8.240 nan 0.000 0.526 71 D N 3.024 123.397 120.400 -0.045 0.000 2.517 71 D HA 0.333 4.991 4.640 0.031 0.000 0.220 71 D C -0.376 175.924 176.300 0.000 0.000 1.158 71 D CA -0.098 53.872 54.000 -0.049 0.000 0.992 71 D CB -0.155 40.604 40.800 -0.069 0.000 1.058 71 D HN 0.565 nan 8.370 nan 0.000 0.516 72 S N 1.474 117.197 115.700 0.038 0.000 2.579 72 S HA 0.544 5.033 4.470 0.031 0.000 0.272 72 S C -2.307 172.327 174.600 0.056 0.000 1.141 72 S CA -1.206 57.049 58.200 0.091 0.000 0.843 72 S CB 2.174 65.517 63.200 0.239 0.000 1.122 72 S HN -0.094 nan 8.310 nan 0.000 0.468 73 P HA -0.139 nan 4.420 nan 0.000 0.215 73 P C 1.365 178.664 177.300 -0.002 0.000 1.153 73 P CA 1.449 64.553 63.100 0.007 0.000 0.853 73 P CB -0.038 31.665 31.700 0.005 0.000 0.788 74 E N -1.899 118.315 120.200 0.023 0.000 2.482 74 E HA -0.092 4.276 4.350 0.031 0.000 0.196 74 E C 1.117 177.595 176.600 -0.204 0.000 1.047 74 E CA 0.705 57.053 56.400 -0.086 0.000 0.869 74 E CB -0.511 29.157 29.700 -0.054 0.000 0.836 74 E HN 0.208 nan 8.360 nan 0.000 0.520 75 F N 2.042 121.884 119.950 -0.180 0.000 2.223 75 F HA 0.126 4.674 4.527 0.035 0.000 0.229 75 F C 2.480 178.204 175.800 -0.126 0.000 1.066 75 F CA 0.881 58.786 58.000 -0.159 0.000 1.199 75 F CB -0.519 38.378 39.000 -0.172 0.000 1.539 75 F HN 0.007 nan 8.300 nan 0.000 0.554 76 S N 0.288 115.979 115.700 -0.015 0.000 2.383 76 S HA -0.071 4.417 4.470 0.031 0.000 0.229 76 S C 2.218 176.645 174.600 -0.289 0.000 1.030 76 S CA 1.376 59.179 58.200 -0.662 0.000 1.002 76 S CB -1.499 61.174 63.200 -0.878 0.000 0.829 76 S HN 0.518 nan 8.310 nan 0.000 0.467 77 G N 1.452 110.179 108.800 -0.121 0.000 2.402 77 G HA2 -0.147 3.831 3.960 0.031 0.000 0.216 77 G HA3 -0.147 3.831 3.960 0.031 0.000 0.216 77 G C 1.495 176.370 174.900 -0.042 0.000 1.162 77 G CA 0.836 45.891 45.100 -0.075 0.000 0.777 77 G HN 0.567 nan 8.290 nan 0.000 0.539 78 K N -0.622 119.765 120.400 -0.021 0.000 2.097 78 K HA -0.038 4.301 4.320 0.031 0.000 0.206 78 K C 2.092 178.716 176.600 0.039 0.000 1.049 78 K CA 0.961 57.242 56.287 -0.010 0.000 0.933 78 K CB -0.282 32.185 32.500 -0.055 0.000 0.717 78 K HN 0.304 nan 8.250 nan 0.000 0.442 79 F N 1.958 121.866 119.950 -0.070 0.000 2.075 79 F HA -0.240 4.308 4.527 0.035 0.000 0.297 79 F C 1.828 177.538 175.800 -0.150 0.000 1.113 79 F CA 1.570 59.531 58.000 -0.065 0.000 1.218 79 F CB 0.050 39.024 39.000 -0.042 0.000 0.984 79 F HN -0.132 nan 8.300 nan 0.000 0.472 80 K N 0.324 120.723 120.400 -0.001 0.000 2.097 80 K HA -0.145 4.193 4.320 0.031 0.000 0.206 80 K C 1.898 178.421 176.600 -0.129 0.000 1.049 80 K CA 1.214 57.447 56.287 -0.091 0.000 0.933 80 K CB -0.576 31.901 32.500 -0.037 0.000 0.717 80 K HN 0.377 nan 8.250 nan 0.000 0.442 81 E N 0.126 120.271 120.200 -0.091 0.000 2.110 81 E HA -0.115 4.253 4.350 0.031 0.000 0.193 81 E C 2.100 178.644 176.600 -0.093 0.000 0.988 81 E CA 1.242 57.599 56.400 -0.072 0.000 0.804 81 E CB -0.275 29.398 29.700 -0.044 0.000 0.745 81 E HN 0.465 nan 8.360 nan 0.000 0.458 82 G N 0.664 109.379 108.800 -0.142 0.000 2.408 82 G HA2 -0.128 3.850 3.960 0.031 0.000 0.215 82 G HA3 -0.128 3.850 3.960 0.031 0.000 0.215 82 G C 1.845 176.651 174.900 -0.156 0.000 1.156 82 G CA 0.587 45.616 45.100 -0.118 0.000 0.793 82 G HN 0.157 nan 8.290 nan 0.000 0.535 83 V N 1.798 121.492 119.914 -0.367 0.000 2.287 83 V HA -0.176 3.962 4.120 0.031 0.000 0.248 83 V C 3.347 179.387 176.094 -0.090 0.000 1.053 83 V CA 2.094 64.212 62.300 -0.303 0.000 1.027 83 V CB -0.996 30.526 31.823 -0.502 0.000 0.646 83 V HN 0.451 nan 8.190 nan 0.000 0.447 84 A N 0.808 123.573 122.820 -0.093 0.000 1.883 84 A HA -0.233 4.106 4.320 0.031 0.000 0.217 84 A C 2.474 180.047 177.584 -0.018 0.000 1.186 84 A CA 2.615 54.627 52.037 -0.041 0.000 0.624 84 A CB -0.748 18.229 19.000 -0.040 0.000 0.822 84 A HN 0.713 nan 8.150 nan 0.000 0.444 85 S N -2.242 113.446 115.700 -0.020 0.000 2.501 85 S HA 0.359 4.848 4.470 0.031 0.000 0.220 85 S C 1.513 176.121 174.600 0.014 0.000 0.997 85 S CA 1.126 59.325 58.200 -0.002 0.000 0.919 85 S CB -0.286 62.912 63.200 -0.003 0.000 0.778 85 S HN 1.988 nan 8.310 nan 0.000 0.523 86 G N 1.063 109.879 108.800 0.028 0.000 2.155 86 G HA2 -0.246 3.733 3.960 0.031 0.000 0.257 86 G HA3 -0.246 3.733 3.960 0.031 0.000 0.257 86 G C -0.325 174.608 174.900 0.055 0.000 0.983 86 G CA 0.183 45.316 45.100 0.056 0.000 0.676 86 G HN 0.608 nan 8.290 nan 0.000 0.528 87 N N -0.489 118.238 118.700 0.046 0.000 2.483 87 N HA 0.712 5.470 4.740 0.031 0.000 0.267 87 N C -1.007 174.539 175.510 0.059 0.000 0.998 87 N CA -0.420 52.660 53.050 0.050 0.000 0.918 87 N CB 1.990 40.498 38.487 0.035 0.000 1.215 87 N HN 0.362 nan 8.380 nan 0.000 0.500 88 L N 2.745 124.024 121.223 0.093 0.000 2.580 88 L HA 0.614 4.972 4.340 0.031 0.000 0.266 88 L C -1.773 175.189 176.870 0.153 0.000 0.955 88 L CA -0.201 54.706 54.840 0.113 0.000 0.886 88 L CB 1.498 43.628 42.059 0.119 0.000 1.263 88 L HN 0.511 nan 8.230 nan 0.000 0.406 89 N N 2.785 121.584 118.700 0.165 0.000 2.875 89 N HA 0.388 5.146 4.740 0.031 0.000 0.253 89 N C -1.882 173.767 175.510 0.232 0.000 1.296 89 N CA 0.028 53.213 53.050 0.225 0.000 0.816 89 N CB 1.505 40.109 38.487 0.194 0.000 1.504 89 N HN 0.649 nan 8.380 nan 0.000 0.582 90 T N 2.371 117.112 114.554 0.311 0.000 2.916 90 T HA 0.674 5.043 4.350 0.031 0.000 0.305 90 T C -1.184 173.710 174.700 0.324 0.000 1.119 90 T CA -0.358 61.903 62.100 0.267 0.000 1.008 90 T CB 1.004 70.011 68.868 0.231 0.000 1.129 90 T HN 0.296 nan 8.240 nan 0.000 0.480 91 M N 4.429 124.157 119.600 0.213 0.000 2.395 91 M HA 0.727 5.225 4.480 0.031 0.000 0.307 91 M C -1.363 175.061 176.300 0.207 0.000 1.091 91 M CA -0.783 54.568 55.300 0.085 0.000 0.919 91 M CB 1.919 34.470 32.600 -0.081 0.000 1.662 91 M HN 0.700 nan 8.290 nan 0.000 0.440 92 F N -1.254 118.690 119.950 -0.011 0.000 2.719 92 F HA 0.606 5.147 4.527 0.024 0.000 0.309 92 F C -1.093 174.724 175.800 0.028 0.000 1.138 92 F CA -1.175 56.829 58.000 0.008 0.000 0.943 92 F CB 0.976 39.985 39.000 0.015 0.000 1.304 92 F HN 0.448 nan 8.300 nan 0.000 0.445 93 E N 0.900 121.214 120.200 0.190 0.000 2.349 93 E HA 0.412 4.781 4.350 0.031 0.000 0.265 93 E C -1.836 174.966 176.600 0.337 0.000 1.064 93 E CA -0.524 55.948 56.400 0.121 0.000 0.886 93 E CB 1.742 31.488 29.700 0.078 0.000 1.036 93 E HN 0.635 nan 8.360 nan 0.000 0.413 94 Y N -0.407 119.917 120.300 0.041 0.000 2.638 94 Y HA 0.217 4.786 4.550 0.032 0.000 0.335 94 Y C -0.987 174.916 175.900 0.004 0.000 1.155 94 Y CA -0.546 57.642 58.100 0.147 0.000 1.046 94 Y CB 2.345 40.999 38.460 0.323 0.000 1.303 94 Y HN 0.333 nan 8.280 nan 0.000 0.460 95 T N 4.405 118.898 114.554 -0.102 0.000 2.786 95 T HA 0.463 4.831 4.350 0.031 0.000 0.283 95 T C -1.414 173.491 174.700 0.341 0.000 0.992 95 T CA -0.380 61.738 62.100 0.030 0.000 0.954 95 T CB 0.127 68.978 68.868 -0.028 0.000 0.934 95 T HN 0.209 nan 8.240 nan 0.000 0.440 96 F N 4.123 124.217 119.950 0.240 0.000 2.411 96 F HA 0.375 4.919 4.527 0.029 0.000 0.355 96 F C 0.978 176.874 175.800 0.159 0.000 1.117 96 F CA -1.818 56.328 58.000 0.244 0.000 1.139 96 F CB 1.032 40.178 39.000 0.244 0.000 1.120 96 F HN 0.607 nan 8.300 nan 0.000 0.493 97 D N 0.747 121.342 120.400 0.325 0.000 2.615 97 D HA 0.008 4.666 4.640 0.031 0.000 0.274 97 D C -0.773 175.647 176.300 0.201 0.000 1.512 97 D CA -0.145 53.981 54.000 0.209 0.000 0.803 97 D CB -1.030 39.863 40.800 0.155 0.000 1.182 97 D HN 0.226 nan 8.370 nan 0.000 0.473 98 Y N 2.612 122.941 120.300 0.050 0.000 2.350 98 Y HA 0.333 4.901 4.550 0.031 0.000 0.340 98 Y C 0.598 176.495 175.900 -0.005 0.000 1.006 98 Y CA -0.164 57.936 58.100 0.001 0.000 1.166 98 Y CB 0.568 38.998 38.460 -0.050 0.000 1.168 98 Y HN 0.036 nan 8.280 nan 0.000 0.502 99 Q N 5.288 124.793 119.800 -0.492 0.000 2.451 99 Q HA -0.238 4.121 4.340 0.031 0.000 0.305 99 Q C -0.882 175.015 176.000 -0.172 0.000 1.345 99 Q CA 1.267 56.811 55.803 -0.432 0.000 0.854 99 Q CB -1.399 26.940 28.738 -0.666 0.000 1.162 99 Q HN 0.800 nan 8.270 nan 0.000 0.440 100 M N -4.691 114.869 119.600 -0.067 0.000 3.012 100 M HA 0.456 4.954 4.480 0.031 0.000 0.272 100 M C -0.837 175.482 176.300 0.032 0.000 1.187 100 M CA -1.071 54.231 55.300 0.003 0.000 0.813 100 M CB 1.374 34.008 32.600 0.056 0.000 1.626 100 M HN -0.166 nan 8.290 nan 0.000 0.507 101 T N 2.348 116.929 114.554 0.046 0.000 2.901 101 T HA 0.365 4.734 4.350 0.031 0.000 0.301 101 T C -2.503 172.245 174.700 0.081 0.000 1.012 101 T CA -0.351 61.780 62.100 0.053 0.000 1.135 101 T CB 0.071 68.966 68.868 0.046 0.000 0.936 101 T HN 0.392 nan 8.240 nan 0.000 0.539 102 P HA 0.180 nan 4.420 nan 0.000 0.264 102 P C -0.712 176.642 177.300 0.091 0.000 1.193 102 P CA 0.016 63.174 63.100 0.096 0.000 0.763 102 P CB 0.339 32.080 31.700 0.067 0.000 0.810 103 T N 3.501 118.127 114.554 0.121 0.000 2.890 103 T HA 0.254 4.622 4.350 0.031 0.000 0.295 103 T C -0.347 174.377 174.700 0.039 0.000 0.993 103 T CA -0.794 61.363 62.100 0.094 0.000 0.979 103 T CB 0.933 69.885 68.868 0.140 0.000 0.967 103 T HN 0.196 nan 8.240 nan 0.000 0.441 104 K N 3.268 123.671 120.400 0.006 0.000 2.322 104 K HA 0.524 4.863 4.320 0.031 0.000 0.283 104 K C -0.081 176.472 176.600 -0.079 0.000 1.042 104 K CA -0.431 55.835 56.287 -0.035 0.000 0.958 104 K CB 0.322 32.813 32.500 -0.015 0.000 0.984 104 K HN 0.508 nan 8.250 nan 0.000 0.473 105 V N 0.296 120.116 119.914 -0.156 0.000 3.102 105 V HA 0.577 4.716 4.120 0.031 0.000 0.312 105 V C -1.182 174.822 176.094 -0.150 0.000 1.135 105 V CA -1.165 61.022 62.300 -0.189 0.000 1.022 105 V CB 1.754 33.339 31.823 -0.397 0.000 1.056 105 V HN 0.759 nan 8.190 nan 0.000 0.436 106 K N 1.230 121.549 120.400 -0.135 0.000 2.244 106 K HA 0.785 5.124 4.320 0.031 0.000 0.260 106 K C -1.575 174.904 176.600 -0.201 0.000 0.951 106 K CA -0.589 55.603 56.287 -0.157 0.000 0.826 106 K CB 1.982 34.414 32.500 -0.113 0.000 1.108 106 K HN 0.726 nan 8.250 nan 0.000 0.433 107 V N 4.160 123.832 119.914 -0.403 0.000 2.495 107 V HA 0.259 4.397 4.120 0.031 0.000 0.298 107 V C -0.670 175.210 176.094 -0.358 0.000 1.031 107 V CA -0.775 61.245 62.300 -0.467 0.000 0.871 107 V CB 1.380 32.608 31.823 -0.992 0.000 0.988 107 V HN 0.823 nan 8.190 nan 0.000 0.432 108 H N 5.645 124.622 119.070 -0.155 0.000 2.638 108 H HA 0.618 5.182 4.556 0.014 0.000 0.317 108 H C -0.838 174.570 175.328 0.132 0.000 1.006 108 H CA -0.719 55.334 56.048 0.008 0.000 1.222 108 H CB 1.310 31.129 29.762 0.095 0.000 1.419 108 H HN 0.674 nan 8.280 nan 0.000 0.489 109 M N 6.700 126.441 119.600 0.235 0.000 2.311 109 M HA 0.346 4.845 4.480 0.031 0.000 0.325 109 M C -1.719 174.721 176.300 0.233 0.000 1.061 109 M CA -0.502 54.931 55.300 0.221 0.000 0.957 109 M CB 1.136 33.939 32.600 0.338 0.000 1.646 109 M HN 0.701 nan 8.290 nan 0.000 0.434 110 K N 3.017 123.544 120.400 0.212 0.000 2.556 110 K HA 0.431 4.770 4.320 0.031 0.000 0.274 110 K C -1.789 174.986 176.600 0.291 0.000 0.966 110 K CA -1.181 55.236 56.287 0.216 0.000 0.865 110 K CB 1.733 34.298 32.500 0.108 0.000 1.444 110 K HN 0.623 nan 8.250 nan 0.000 0.433 111 K N 1.183 121.723 120.400 0.233 0.000 2.368 111 K HA 0.273 4.612 4.320 0.031 0.000 0.282 111 K C -0.112 176.506 176.600 0.031 0.000 1.035 111 K CA -0.059 56.245 56.287 0.030 0.000 0.973 111 K CB 0.790 33.296 32.500 0.010 0.000 0.957 111 K HN 0.698 nan 8.250 nan 0.000 0.474 112 A N 4.392 127.201 122.820 -0.018 0.000 2.555 112 A HA 0.024 4.362 4.320 0.031 0.000 0.233 112 A C 1.025 178.645 177.584 0.060 0.000 1.060 112 A CA 0.042 52.176 52.037 0.163 0.000 0.759 112 A CB -0.016 19.096 19.000 0.188 0.000 0.995 112 A HN 0.935 nan 8.150 nan 0.000 0.506 113 L N 1.253 122.524 121.223 0.079 0.000 2.465 113 L HA 0.018 4.377 4.340 0.031 0.000 0.224 113 L C 0.978 177.865 176.870 0.028 0.000 1.145 113 L CA 1.032 55.897 54.840 0.041 0.000 0.834 113 L CB -0.765 41.313 42.059 0.032 0.000 0.944 113 L HN 0.834 nan 8.230 nan 0.000 0.451 114 S N -1.848 113.875 115.700 0.038 0.000 2.579 114 S HA 0.759 5.248 4.470 0.031 0.000 0.272 114 S C 0.037 174.649 174.600 0.019 0.000 1.141 114 S CA -0.235 57.981 58.200 0.026 0.000 0.843 114 S CB 2.243 65.462 63.200 0.032 0.000 1.122 114 S HN 0.306 nan 8.310 nan 0.000 0.468 115 G N 1.239 110.042 108.800 0.005 0.000 2.569 115 G HA2 -0.092 3.886 3.960 0.031 0.000 0.259 115 G HA3 -0.092 3.886 3.960 0.031 0.000 0.259 115 G C -0.596 174.275 174.900 -0.049 0.000 1.263 115 G CA 0.595 45.690 45.100 -0.008 0.000 0.928 115 G HN 1.369 nan 8.290 nan 0.000 0.572 116 D N -0.045 120.315 120.400 -0.067 0.000 2.513 116 D HA 0.547 5.206 4.640 0.031 0.000 0.295 116 D C 0.202 176.399 176.300 -0.173 0.000 1.202 116 D CA 0.756 54.685 54.000 -0.119 0.000 0.849 116 D CB 0.123 40.897 40.800 -0.043 0.000 1.116 116 D HN 1.110 nan 8.370 nan 0.000 0.502 117 S N 0.258 115.752 115.700 -0.344 0.000 2.688 117 S HA 0.723 5.212 4.470 0.031 0.000 0.275 117 S C -1.311 172.878 174.600 -0.684 0.000 1.175 117 S CA -0.805 57.190 58.200 -0.341 0.000 0.818 117 S CB 1.153 64.218 63.200 -0.225 0.000 1.157 117 S HN 0.092 nan 8.310 nan 0.000 0.482 118 Y N -1.207 119.014 120.300 -0.132 0.000 2.545 118 Y HA 0.726 5.293 4.550 0.028 0.000 0.348 118 Y C -1.169 174.562 175.900 -0.281 0.000 1.002 118 Y CA -0.680 57.403 58.100 -0.028 0.000 1.039 118 Y CB 1.536 40.129 38.460 0.221 0.000 1.271 118 Y HN 0.799 nan 8.280 nan 0.000 0.467 119 W N 0.821 122.140 121.300 0.031 0.000 2.844 119 W HA 0.765 5.441 4.660 0.025 0.000 0.340 119 W C -1.499 174.812 176.519 -0.346 0.000 1.093 119 W CA -0.891 56.266 57.345 -0.313 0.000 1.212 119 W CB 1.893 30.978 29.460 -0.626 0.000 1.422 119 W HN 0.115 nan 8.180 nan 0.000 0.515 120 V N 3.892 123.656 119.914 -0.251 0.000 2.376 120 V HA 0.421 4.560 4.120 0.031 0.000 0.287 120 V C -0.861 175.076 176.094 -0.261 0.000 1.015 120 V CA -0.883 61.312 62.300 -0.175 0.000 0.834 120 V CB 0.286 32.019 31.823 -0.149 0.000 1.001 120 V HN 0.272 nan 8.190 nan 0.000 0.428 121 F N 3.727 123.762 119.950 0.141 0.000 2.450 121 F HA 0.787 5.327 4.527 0.022 0.000 0.332 121 F C 0.089 175.961 175.800 0.120 0.000 1.093 121 F CA -0.908 57.195 58.000 0.172 0.000 1.003 121 F CB 2.027 41.101 39.000 0.123 0.000 1.151 121 F HN 0.163 nan 8.300 nan 0.000 0.474 122 V N 2.579 122.707 119.914 0.356 0.000 2.686 122 V HA 0.536 4.675 4.120 0.031 0.000 0.306 122 V C -0.857 175.350 176.094 0.188 0.000 1.065 122 V CA -1.170 61.258 62.300 0.212 0.000 0.894 122 V CB 2.148 34.133 31.823 0.271 0.000 1.004 122 V HN 0.776 nan 8.190 nan 0.000 0.424 123 K N 3.143 123.587 120.400 0.073 0.000 2.477 123 K HA 0.756 5.094 4.320 0.031 0.000 0.255 123 K C -0.748 175.862 176.600 0.017 0.000 0.952 123 K CA -1.114 55.212 56.287 0.065 0.000 0.826 123 K CB 2.532 35.043 32.500 0.019 0.000 1.331 123 K HN 0.455 nan 8.250 nan 0.000 0.437 124 R N 0.885 121.406 120.500 0.034 0.000 2.679 124 R HA 0.187 4.546 4.340 0.031 0.000 0.268 124 R C 0.389 176.685 176.300 -0.006 0.000 1.044 124 R CA -0.326 55.782 56.100 0.014 0.000 1.105 124 R CB 0.641 30.961 30.300 0.033 0.000 0.989 124 R HN 0.597 nan 8.270 nan 0.000 0.447 125 V N 0.000 119.904 119.914 -0.017 0.000 2.409 125 V HA 0.000 4.138 4.120 0.031 0.000 0.244 125 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 125 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556