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 2omo_1_E DATA FIRST_RESID 2 DATA SEQUENCE YVTIVYASVK TDKTEAFKEA TRXNHEQSIR EPGNXRFDIL QSADDPTRFV DATA SEQUENCE LYEAYKTRKD AAAHKETAHY LTWRDTVADW XAEPRKGVIY GGLY 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.917 175.900 0.028 0.000 1.272 2 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 2 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 3 V N 5.237 124.930 119.914 -0.368 0.000 2.487 3 V HA 0.594 4.714 4.120 0.000 0.000 0.298 3 V C -0.513 175.379 176.094 -0.337 0.000 1.028 3 V CA -0.586 61.521 62.300 -0.320 0.000 0.860 3 V CB 2.030 33.679 31.823 -0.290 0.000 0.991 3 V HN 0.779 nan 8.190 nan 0.000 0.427 4 T N 5.985 120.389 114.554 -0.249 0.000 2.772 4 T HA 0.607 4.957 4.350 0.000 0.000 0.288 4 T C -0.165 174.459 174.700 -0.126 0.000 0.994 4 T CA -0.162 61.866 62.100 -0.120 0.000 0.951 4 T CB 0.832 69.689 68.868 -0.018 0.000 0.933 4 T HN 0.406 nan 8.240 nan 0.000 0.447 5 I N 3.397 123.968 120.570 0.000 0.000 2.312 5 I HA 0.328 4.498 4.170 0.000 0.000 0.291 5 I C -0.256 175.766 176.117 -0.159 0.000 1.031 5 I CA -0.825 60.413 61.300 -0.103 0.000 1.293 5 I CB 1.022 38.995 38.000 -0.045 0.000 1.403 5 I HN 0.249 nan 8.210 nan 0.000 0.484 6 V N 7.575 127.367 119.914 -0.205 0.000 2.370 6 V HA 0.283 4.403 4.120 0.000 0.000 0.283 6 V C -0.693 175.339 176.094 -0.104 0.000 1.023 6 V CA -0.568 61.715 62.300 -0.029 0.000 0.857 6 V CB 1.037 32.909 31.823 0.082 0.000 0.985 6 V HN 0.395 nan 8.190 nan 0.000 0.443 7 Y N 3.089 123.490 120.300 0.169 0.000 2.335 7 Y HA 0.683 5.234 4.550 0.001 0.000 0.339 7 Y C 0.494 176.499 175.900 0.174 0.000 0.987 7 Y CA -0.524 57.673 58.100 0.162 0.000 1.140 7 Y CB 1.611 40.141 38.460 0.118 0.000 1.173 7 Y HN 0.666 nan 8.280 nan 0.000 0.486 8 A N 2.348 125.359 122.820 0.319 0.000 2.273 8 A HA 0.577 4.897 4.320 0.000 0.000 0.315 8 A C -0.369 177.311 177.584 0.160 0.000 1.256 8 A CA -0.822 51.346 52.037 0.217 0.000 0.851 8 A CB 0.274 19.381 19.000 0.177 0.000 1.172 8 A HN 0.695 nan 8.150 nan 0.000 0.508 9 S N 2.163 117.923 115.700 0.100 0.000 2.411 9 S HA 0.555 5.025 4.470 0.000 0.000 0.294 9 S C -0.215 174.393 174.600 0.014 0.000 1.115 9 S CA -0.533 57.704 58.200 0.063 0.000 1.071 9 S CB 0.625 63.856 63.200 0.053 0.000 0.967 9 S HN 0.556 nan 8.310 nan 0.000 0.488 10 V N 4.002 123.927 119.914 0.017 0.000 2.532 10 V HA 0.351 4.471 4.120 0.000 0.000 0.295 10 V C 0.544 176.659 176.094 0.034 0.000 1.041 10 V CA -1.069 61.219 62.300 -0.021 0.000 0.926 10 V CB 1.337 33.098 31.823 -0.103 0.000 0.992 10 V HN 0.859 nan 8.190 nan 0.000 0.457 11 K N 1.953 122.375 120.400 0.037 0.000 2.527 11 K HA 0.024 4.344 4.320 0.000 0.000 0.278 11 K C 1.284 177.894 176.600 0.017 0.000 0.981 11 K CA 0.331 56.635 56.287 0.028 0.000 1.009 11 K CB 0.279 32.800 32.500 0.034 0.000 0.895 11 K HN 0.820 nan 8.250 nan 0.000 0.493 12 T N 1.120 115.680 114.554 0.010 0.000 2.759 12 T HA -0.171 4.179 4.350 0.000 0.000 0.269 12 T C 1.038 175.734 174.700 -0.006 0.000 1.042 12 T CA 1.826 63.930 62.100 0.007 0.000 1.140 12 T CB -0.228 68.641 68.868 0.002 0.000 0.864 12 T HN 0.744 nan 8.240 nan 0.000 0.455 13 D N 0.079 120.462 120.400 -0.028 0.000 2.325 13 D HA 0.039 4.679 4.640 0.000 0.000 0.225 13 D C 1.157 177.378 176.300 -0.132 0.000 1.096 13 D CA 0.085 54.050 54.000 -0.059 0.000 0.844 13 D CB 0.059 40.827 40.800 -0.053 0.000 0.925 13 D HN 0.134 nan 8.370 nan 0.000 0.513 14 K N -0.427 119.884 120.400 -0.147 0.000 2.413 14 K HA 0.149 4.469 4.320 0.000 0.000 0.204 14 K C 1.345 177.855 176.600 -0.150 0.000 1.041 14 K CA -0.031 56.061 56.287 -0.326 0.000 1.082 14 K CB 0.504 32.746 32.500 -0.431 0.000 0.871 14 K HN 0.027 nan 8.250 nan 0.000 0.535 15 T N 1.932 116.490 114.554 0.007 0.000 2.665 15 T HA -0.142 4.208 4.350 0.000 0.000 0.268 15 T C 1.390 176.198 174.700 0.181 0.000 1.035 15 T CA 1.658 63.870 62.100 0.188 0.000 1.151 15 T CB 0.220 69.201 68.868 0.189 0.000 0.862 15 T HN 0.188 nan 8.240 nan 0.000 0.438 16 E N 0.847 121.078 120.200 0.053 0.000 2.107 16 E HA 0.079 4.429 4.350 0.000 0.000 0.191 16 E C 2.467 179.049 176.600 -0.030 0.000 0.982 16 E CA 0.983 57.402 56.400 0.033 0.000 0.809 16 E CB -0.686 29.012 29.700 -0.002 0.000 0.756 16 E HN 0.538 nan 8.360 nan 0.000 0.459 17 A N 0.926 123.634 122.820 -0.188 0.000 1.908 17 A HA -0.186 4.134 4.320 0.000 0.000 0.218 17 A C 2.097 179.640 177.584 -0.069 0.000 1.181 17 A CA 1.275 53.098 52.037 -0.356 0.000 0.627 17 A CB -0.804 17.535 19.000 -1.101 0.000 0.818 17 A HN 0.253 nan 8.150 nan 0.000 0.445 18 F N 0.800 120.674 119.950 -0.127 0.000 2.102 18 F HA -0.143 4.385 4.527 0.001 0.000 0.298 18 F C 2.203 178.013 175.800 0.016 0.000 1.105 18 F CA 2.142 60.181 58.000 0.065 0.000 1.239 18 F CB -0.205 38.711 39.000 -0.140 0.000 0.991 18 F HN 0.131 nan 8.300 nan 0.000 0.474 19 K N -0.038 120.357 120.400 -0.009 0.000 2.063 19 K HA -0.255 4.065 4.320 0.000 0.000 0.208 19 K C 2.128 178.718 176.600 -0.017 0.000 1.048 19 K CA 1.849 58.118 56.287 -0.029 0.000 0.928 19 K CB -0.443 32.128 32.500 0.118 0.000 0.713 19 K HN 0.423 nan 8.250 nan 0.000 0.442 20 E N 0.771 120.986 120.200 0.026 0.000 2.051 20 E HA -0.202 4.148 4.350 0.000 0.000 0.192 20 E C 1.990 178.631 176.600 0.068 0.000 0.991 20 E CA 1.174 57.602 56.400 0.047 0.000 0.799 20 E CB -0.053 29.678 29.700 0.053 0.000 0.748 20 E HN 0.325 nan 8.360 nan 0.000 0.449 21 A N -0.001 122.884 122.820 0.108 0.000 1.930 21 A HA -0.126 4.194 4.320 0.000 0.000 0.217 21 A C 2.311 180.016 177.584 0.202 0.000 1.175 21 A CA 1.871 54.005 52.037 0.163 0.000 0.627 21 A CB -0.646 18.477 19.000 0.206 0.000 0.815 21 A HN 0.330 nan 8.150 nan 0.000 0.443 22 T N -0.550 114.040 114.554 0.061 0.000 2.942 22 T HA 0.015 4.365 4.350 0.000 0.000 0.265 22 T C 1.258 175.965 174.700 0.012 0.000 1.062 22 T CA 0.598 62.702 62.100 0.006 0.000 1.139 22 T CB -0.262 68.443 68.868 -0.272 0.000 0.883 22 T HN 0.625 nan 8.240 nan 0.000 0.468 26 H N 1.821 120.814 119.070 -0.129 0.000 2.290 26 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 26 H C 0.840 176.054 175.328 -0.191 0.000 1.087 26 H CA 2.168 58.161 56.048 -0.092 0.000 1.291 26 H CB 0.167 29.964 29.762 0.059 0.000 1.369 26 H HN 0.408 nan 8.280 nan 0.000 0.492 27 E N -0.019 120.111 120.200 -0.117 0.000 2.085 27 E HA -0.198 4.152 4.350 0.000 0.000 0.194 27 E C 2.405 178.810 176.600 -0.324 0.000 0.994 27 E CA 0.983 57.279 56.400 -0.172 0.000 0.801 27 E CB 0.067 29.751 29.700 -0.027 0.000 0.743 27 E HN 0.532 nan 8.360 nan 0.000 0.453 28 Q N 0.182 119.716 119.800 -0.444 0.000 2.096 28 Q HA 0.016 4.356 4.340 0.000 0.000 0.197 28 Q C 2.319 177.936 176.000 -0.639 0.000 0.964 28 Q CA 0.812 56.230 55.803 -0.641 0.000 0.838 28 Q CB -0.193 27.871 28.738 -1.123 0.000 0.906 28 Q HN 0.101 nan 8.270 nan 0.000 0.444 29 S N 1.140 116.435 115.700 -0.675 0.000 2.399 29 S HA -0.032 4.438 4.470 0.000 0.000 0.231 29 S C 1.893 176.254 174.600 -0.399 0.000 1.022 29 S CA 0.478 58.381 58.200 -0.496 0.000 0.983 29 S CB -0.157 62.273 63.200 -1.283 0.000 0.803 29 S HN 0.303 nan 8.310 nan 0.000 0.480 30 I N 1.255 121.552 120.570 -0.455 0.000 2.567 30 I HA -0.146 4.024 4.170 0.000 0.000 0.257 30 I C 2.059 178.064 176.117 -0.186 0.000 1.184 30 I CA 0.983 62.098 61.300 -0.308 0.000 1.451 30 I CB -0.004 37.752 38.000 -0.407 0.000 1.089 30 I HN 0.208 nan 8.210 nan 0.000 0.441 31 R N 0.302 120.695 120.500 -0.179 0.000 2.297 31 R HA 0.077 4.417 4.340 0.000 0.000 0.197 31 R C 0.202 176.476 176.300 -0.043 0.000 0.943 31 R CA -0.022 56.016 56.100 -0.103 0.000 1.038 31 R CB 0.001 30.234 30.300 -0.112 0.000 0.957 31 R HN 0.414 nan 8.270 nan 0.000 0.484 32 E N 1.556 121.748 120.200 -0.013 0.000 2.414 32 E HA -0.021 4.329 4.350 0.000 0.000 0.263 32 E C -1.732 174.913 176.600 0.076 0.000 1.000 32 E CA -1.496 54.950 56.400 0.077 0.000 0.914 32 E CB 0.668 30.487 29.700 0.199 0.000 0.948 32 E HN -0.039 nan 8.360 nan 0.000 0.444 33 P HA -0.058 nan 4.420 nan 0.000 0.222 33 P C 0.939 178.282 177.300 0.071 0.000 1.153 33 P CA 0.732 63.862 63.100 0.050 0.000 0.798 33 P CB 0.303 32.023 31.700 0.034 0.000 0.796 34 G N -1.335 107.544 108.800 0.131 0.000 3.042 34 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 34 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 34 G C 0.668 175.707 174.900 0.232 0.000 1.166 34 G CA -0.188 45.015 45.100 0.172 0.000 0.767 34 G HN 0.268 nan 8.290 nan 0.000 0.546 38 F N 1.723 121.609 119.950 -0.108 0.000 2.646 38 F HA 0.308 4.835 4.527 0.001 0.000 0.336 38 F C -0.981 174.885 175.800 0.110 0.000 1.437 38 F CA -0.576 57.367 58.000 -0.095 0.000 1.142 38 F CB 0.826 39.709 39.000 -0.195 0.000 1.530 38 F HN 0.408 nan 8.300 nan 0.000 0.591 39 D N 4.007 124.470 120.400 0.105 0.000 2.312 39 D HA 0.264 4.904 4.640 0.000 0.000 0.252 39 D C 0.069 176.403 176.300 0.057 0.000 1.150 39 D CA 0.138 54.219 54.000 0.134 0.000 0.870 39 D CB 1.883 42.738 40.800 0.092 0.000 1.153 39 D HN 0.102 nan 8.370 nan 0.000 0.457 40 I N 3.488 124.097 120.570 0.065 0.000 2.312 40 I HA 0.321 4.491 4.170 0.000 0.000 0.290 40 I C 0.156 176.323 176.117 0.083 0.000 1.008 40 I CA -0.453 60.888 61.300 0.068 0.000 1.226 40 I CB 0.540 38.572 38.000 0.053 0.000 1.371 40 I HN 0.139 nan 8.210 nan 0.000 0.468 41 L N 5.714 127.018 121.223 0.136 0.000 2.370 41 L HA 0.609 4.949 4.340 0.000 0.000 0.266 41 L C -0.323 176.672 176.870 0.208 0.000 1.002 41 L CA -0.667 54.240 54.840 0.113 0.000 0.818 41 L CB 2.454 44.533 42.059 0.034 0.000 1.325 41 L HN 0.533 nan 8.230 nan 0.000 0.418 42 Q N 1.062 120.929 119.800 0.113 0.000 2.347 42 Q HA 0.350 4.690 4.340 0.000 0.000 0.271 42 Q C -0.926 175.015 176.000 -0.097 0.000 1.064 42 Q CA -0.514 55.267 55.803 -0.038 0.000 0.800 42 Q CB 2.515 31.249 28.738 -0.006 0.000 1.304 42 Q HN 0.655 nan 8.270 nan 0.000 0.438 43 S N 2.156 117.748 115.700 -0.180 0.000 2.546 43 S HA 0.127 4.597 4.470 0.000 0.000 0.290 43 S C 1.104 175.650 174.600 -0.090 0.000 1.290 43 S CA 0.618 58.751 58.200 -0.113 0.000 1.069 43 S CB 0.736 63.863 63.200 -0.123 0.000 0.846 43 S HN 0.732 nan 8.310 nan 0.000 0.495 44 A N 4.199 126.986 122.820 -0.055 0.000 1.978 44 A HA -0.059 4.261 4.320 0.000 0.000 0.220 44 A C 1.503 179.060 177.584 -0.045 0.000 1.170 44 A CA 1.786 53.797 52.037 -0.042 0.000 0.636 44 A CB -0.371 18.611 19.000 -0.030 0.000 0.810 44 A HN 0.850 nan 8.150 nan 0.000 0.448 45 D N -1.246 119.125 120.400 -0.049 0.000 2.398 45 D HA 0.162 4.802 4.640 0.000 0.000 0.210 45 D C -0.587 175.682 176.300 -0.053 0.000 1.094 45 D CA 0.207 54.181 54.000 -0.043 0.000 0.839 45 D CB 0.574 41.355 40.800 -0.032 0.000 0.963 45 D HN 0.340 nan 8.370 nan 0.000 0.506 46 D N -0.412 119.940 120.400 -0.081 0.000 2.764 46 D HA 0.135 4.775 4.640 0.000 0.000 0.227 46 D C -2.184 174.015 176.300 -0.169 0.000 1.347 46 D CA -1.643 52.298 54.000 -0.098 0.000 0.953 46 D CB 2.643 43.393 40.800 -0.084 0.000 1.476 46 D HN -0.239 nan 8.370 nan 0.000 0.585 47 P HA -0.039 nan 4.420 nan 0.000 0.221 47 P C 1.249 178.361 177.300 -0.313 0.000 1.150 47 P CA 1.075 64.064 63.100 -0.184 0.000 0.800 47 P CB 0.019 31.688 31.700 -0.052 0.000 0.787 48 T N -3.251 111.195 114.554 -0.179 0.000 3.118 48 T HA 0.044 4.394 4.350 0.000 0.000 0.260 48 T C 0.812 175.397 174.700 -0.191 0.000 1.139 48 T CA 0.058 62.103 62.100 -0.092 0.000 1.085 48 T CB -0.488 68.374 68.868 -0.010 0.000 0.934 48 T HN 0.056 nan 8.240 nan 0.000 0.518 49 R N 0.699 120.972 120.500 -0.379 0.000 2.343 49 R HA 0.600 4.940 4.340 0.000 0.000 0.320 49 R C -1.426 174.627 176.300 -0.413 0.000 0.956 49 R CA -0.557 55.401 56.100 -0.237 0.000 0.836 49 R CB 0.925 31.189 30.300 -0.059 0.000 1.151 49 R HN 0.233 nan 8.270 nan 0.000 0.450 50 F N 0.680 120.679 119.950 0.081 0.000 2.556 50 F HA 0.560 5.087 4.527 0.000 0.000 0.327 50 F C 0.112 175.989 175.800 0.129 0.000 1.059 50 F CA -1.188 56.899 58.000 0.145 0.000 0.953 50 F CB 1.987 41.158 39.000 0.284 0.000 1.227 50 F HN 0.018 nan 8.300 nan 0.000 0.478 51 V N 2.904 122.986 119.914 0.279 0.000 2.638 51 V HA 0.432 4.552 4.120 0.000 0.000 0.306 51 V C -1.005 175.141 176.094 0.087 0.000 1.052 51 V CA -0.718 61.627 62.300 0.074 0.000 0.885 51 V CB 2.038 33.825 31.823 -0.061 0.000 0.999 51 V HN 0.439 nan 8.190 nan 0.000 0.424 52 L N 5.041 126.266 121.223 0.002 0.000 2.265 52 L HA 0.430 4.771 4.340 0.000 0.000 0.289 52 L C -0.705 176.039 176.870 -0.210 0.000 1.033 52 L CA -0.175 54.582 54.840 -0.139 0.000 0.814 52 L CB 0.818 42.745 42.059 -0.220 0.000 1.203 52 L HN 0.645 nan 8.230 nan 0.000 0.423 53 Y N 3.584 123.684 120.300 -0.334 0.000 2.594 53 Y HA 0.337 4.887 4.550 -0.000 0.000 0.342 53 Y C -0.133 175.538 175.900 -0.380 0.000 1.010 53 Y CA -0.449 57.474 58.100 -0.295 0.000 1.270 53 Y CB 0.437 38.774 38.460 -0.204 0.000 1.125 53 Y HN 0.566 nan 8.280 nan 0.000 0.513 54 E N 4.945 124.772 120.200 -0.623 0.000 2.055 54 E HA 0.591 4.941 4.350 0.000 0.000 0.274 54 E C -0.967 175.373 176.600 -0.434 0.000 0.949 54 E CA -0.659 55.411 56.400 -0.551 0.000 0.775 54 E CB 0.967 30.436 29.700 -0.386 0.000 1.097 54 E HN 0.637 nan 8.360 nan 0.000 0.404 55 A N 3.827 126.344 122.820 -0.505 0.000 2.331 55 A HA 0.676 4.996 4.320 0.000 0.000 0.320 55 A C -1.464 175.888 177.584 -0.386 0.000 1.138 55 A CA -0.435 51.388 52.037 -0.356 0.000 0.790 55 A CB 0.575 19.372 19.000 -0.339 0.000 1.206 55 A HN 0.548 nan 8.150 nan 0.000 0.470 56 Y N 0.418 120.738 120.300 0.034 0.000 2.609 56 Y HA 0.377 4.927 4.550 -0.000 0.000 0.342 56 Y C 1.189 177.131 175.900 0.069 0.000 1.058 56 Y CA -0.851 57.284 58.100 0.060 0.000 1.055 56 Y CB 2.235 40.739 38.460 0.073 0.000 1.292 56 Y HN 0.727 nan 8.280 nan 0.000 0.476 57 K N -0.081 120.449 120.400 0.216 0.000 2.057 57 K HA 0.004 4.324 4.320 0.000 0.000 0.206 57 K C 0.174 176.843 176.600 0.116 0.000 1.050 57 K CA 1.653 58.015 56.287 0.125 0.000 0.935 57 K CB 0.017 32.567 32.500 0.084 0.000 0.715 57 K HN 0.789 nan 8.250 nan 0.000 0.439 58 T N -3.361 111.246 114.554 0.088 0.000 2.887 58 T HA 0.289 4.639 4.350 0.000 0.000 0.292 58 T C 0.579 175.144 174.700 -0.225 0.000 1.087 58 T CA -1.013 61.080 62.100 -0.012 0.000 1.009 58 T CB 2.351 71.180 68.868 -0.065 0.000 1.203 58 T HN -0.052 nan 8.240 nan 0.000 0.518 59 R N 0.596 120.775 120.500 -0.535 0.000 2.096 59 R HA -0.137 4.203 4.340 0.000 0.000 0.240 59 R C 2.099 178.057 176.300 -0.570 0.000 1.139 59 R CA 1.749 57.218 56.100 -1.052 0.000 0.952 59 R CB -0.349 29.525 30.300 -0.711 0.000 0.854 59 R HN 0.643 nan 8.270 nan 0.000 0.436 60 K N 0.127 120.331 120.400 -0.326 0.000 2.077 60 K HA -0.207 4.113 4.320 0.000 0.000 0.213 60 K C 1.682 178.133 176.600 -0.249 0.000 1.051 60 K CA 2.136 58.285 56.287 -0.229 0.000 0.929 60 K CB -0.272 32.143 32.500 -0.142 0.000 0.715 60 K HN 0.361 nan 8.250 nan 0.000 0.451 61 D N 0.286 120.539 120.400 -0.245 0.000 2.097 61 D HA -0.130 4.510 4.640 0.000 0.000 0.195 61 D C 1.886 177.774 176.300 -0.686 0.000 0.989 61 D CA 1.299 55.127 54.000 -0.288 0.000 0.827 61 D CB -0.358 40.408 40.800 -0.057 0.000 0.966 61 D HN 0.209 nan 8.370 nan 0.000 0.456 62 A N 1.441 123.764 122.820 -0.829 0.000 1.892 62 A HA -0.147 4.173 4.320 0.000 0.000 0.218 62 A C 2.375 179.689 177.584 -0.450 0.000 1.188 62 A CA 2.680 54.211 52.037 -0.843 0.000 0.631 62 A CB -0.894 17.907 19.000 -0.330 0.000 0.822 62 A HN 0.256 nan 8.150 nan 0.000 0.447 63 A N -0.318 122.285 122.820 -0.362 0.000 1.908 63 A HA 0.110 4.430 4.320 0.000 0.000 0.218 63 A C 2.486 179.931 177.584 -0.232 0.000 1.181 63 A CA 2.274 54.162 52.037 -0.248 0.000 0.627 63 A CB -0.986 17.889 19.000 -0.209 0.000 0.818 63 A HN 1.161 nan 8.150 nan 0.000 0.445 64 A N -1.109 121.569 122.820 -0.236 0.000 2.015 64 A HA -0.093 4.227 4.320 0.000 0.000 0.219 64 A C 1.912 179.387 177.584 -0.183 0.000 1.163 64 A CA 1.897 53.828 52.037 -0.178 0.000 0.646 64 A CB -0.819 18.099 19.000 -0.136 0.000 0.806 64 A HN 0.803 nan 8.150 nan 0.000 0.448 65 H N 0.446 119.325 119.070 -0.317 0.000 2.353 65 H HA -0.076 4.480 4.556 -0.000 0.000 0.298 65 H C 1.578 176.684 175.328 -0.370 0.000 1.103 65 H CA 2.209 58.097 56.048 -0.266 0.000 1.293 65 H CB -0.135 29.495 29.762 -0.220 0.000 1.372 65 H HN 0.413 nan 8.280 nan 0.000 0.501 66 K N -0.084 119.952 120.400 -0.608 0.000 2.555 66 K HA -0.040 4.280 4.320 0.000 0.000 0.193 66 K C 0.972 177.332 176.600 -0.399 0.000 1.032 66 K CA 0.588 56.319 56.287 -0.926 0.000 1.004 66 K CB 0.371 32.462 32.500 -0.682 0.000 0.804 66 K HN 0.424 nan 8.250 nan 0.000 0.496 67 E N 0.265 120.302 120.200 -0.272 0.000 2.476 67 E HA -0.018 4.332 4.350 0.000 0.000 0.199 67 E C 0.531 177.059 176.600 -0.120 0.000 1.021 67 E CA 0.325 56.644 56.400 -0.134 0.000 0.907 67 E CB 0.519 30.151 29.700 -0.113 0.000 0.974 67 E HN 0.285 nan 8.360 nan 0.000 0.489 68 T N -1.808 112.616 114.554 -0.216 0.000 2.899 68 T HA 0.411 4.761 4.350 0.000 0.000 0.295 68 T C 1.423 176.006 174.700 -0.195 0.000 1.033 68 T CA 0.107 62.061 62.100 -0.243 0.000 1.084 68 T CB 1.868 70.424 68.868 -0.520 0.000 0.979 68 T HN -0.039 nan 8.240 nan 0.000 0.532 69 A N 1.935 124.699 122.820 -0.095 0.000 1.908 69 A HA -0.185 4.135 4.320 0.000 0.000 0.218 69 A C 2.269 179.841 177.584 -0.021 0.000 1.181 69 A CA 1.927 53.947 52.037 -0.028 0.000 0.627 69 A CB -1.324 17.692 19.000 0.026 0.000 0.818 69 A HN 1.098 nan 8.150 nan 0.000 0.445 70 H N -3.017 116.064 119.070 0.018 0.000 2.389 70 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 70 H C 2.116 177.487 175.328 0.071 0.000 1.081 70 H CA 1.675 57.740 56.048 0.028 0.000 1.345 70 H CB -1.024 28.736 29.762 -0.003 0.000 1.393 70 H HN 0.566 nan 8.280 nan 0.000 0.520 71 Y N 2.326 122.364 120.300 -0.438 0.000 2.128 71 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 71 Y C 2.632 178.549 175.900 0.029 0.000 1.154 71 Y CA 1.538 59.502 58.100 -0.225 0.000 1.149 71 Y CB -0.599 37.525 38.460 -0.561 0.000 0.976 71 Y HN 0.089 nan 8.280 nan 0.000 0.505 72 L N -0.923 120.209 121.223 -0.153 0.000 2.093 72 L HA -0.215 4.125 4.340 0.000 0.000 0.208 72 L C 2.366 179.133 176.870 -0.170 0.000 1.085 72 L CA 1.760 56.486 54.840 -0.189 0.000 0.755 72 L CB -0.933 41.105 42.059 -0.036 0.000 0.904 72 L HN 0.211 nan 8.230 nan 0.000 0.435 73 T N -1.269 113.241 114.554 -0.073 0.000 2.708 73 T HA -0.247 4.103 4.350 0.000 0.000 0.266 73 T C 1.355 176.022 174.700 -0.055 0.000 1.037 73 T CA 1.557 63.629 62.100 -0.046 0.000 1.146 73 T CB -0.375 68.505 68.868 0.019 0.000 0.865 73 T HN 0.496 nan 8.240 nan 0.000 0.435 74 W N 2.571 123.757 121.300 -0.190 0.000 2.333 74 W HA -0.136 4.524 4.660 -0.001 0.000 0.316 74 W C 2.590 178.946 176.519 -0.271 0.000 1.215 74 W CA 1.419 58.650 57.345 -0.190 0.000 1.278 74 W CB -0.299 29.096 29.460 -0.108 0.000 1.154 74 W HN 0.028 nan 8.180 nan 0.000 0.486 75 R N 0.321 120.639 120.500 -0.303 0.000 2.083 75 R HA -0.200 4.140 4.340 0.000 0.000 0.237 75 R C 1.759 177.766 176.300 -0.489 0.000 1.137 75 R CA 2.312 58.102 56.100 -0.516 0.000 0.951 75 R CB -0.854 29.132 30.300 -0.522 0.000 0.851 75 R HN 0.116 nan 8.270 nan 0.000 0.434 76 D N -0.491 119.690 120.400 -0.365 0.000 2.144 76 D HA -0.095 4.545 4.640 0.000 0.000 0.200 76 D C 1.750 177.801 176.300 -0.415 0.000 0.978 76 D CA 1.580 55.394 54.000 -0.311 0.000 0.833 76 D CB -0.304 40.370 40.800 -0.209 0.000 0.961 76 D HN 0.283 nan 8.370 nan 0.000 0.470 77 T N 0.331 114.592 114.554 -0.488 0.000 2.777 77 T HA -0.085 4.265 4.350 0.000 0.000 0.266 77 T C 2.075 176.062 174.700 -1.189 0.000 1.040 77 T CA 1.420 63.131 62.100 -0.648 0.000 1.141 77 T CB -0.062 68.526 68.868 -0.467 0.000 0.868 77 T HN 0.169 nan 8.240 nan 0.000 0.444 78 V N -0.120 119.128 119.914 -1.110 0.000 3.406 78 V HA 0.449 4.569 4.120 0.000 0.000 0.263 78 V C 2.491 178.165 176.094 -0.700 0.000 1.172 78 V CA 0.598 62.257 62.300 -1.067 0.000 1.140 78 V CB -1.238 30.164 31.823 -0.702 0.000 0.784 78 V HN 0.361 nan 8.190 nan 0.000 0.467 79 A N 1.360 123.822 122.820 -0.598 0.000 1.903 79 A HA -0.291 4.029 4.320 0.000 0.000 0.219 79 A C 1.811 179.254 177.584 -0.235 0.000 1.191 79 A CA 2.559 54.390 52.037 -0.343 0.000 0.638 79 A CB -0.911 17.924 19.000 -0.275 0.000 0.823 79 A HN 0.579 nan 8.150 nan 0.000 0.451 80 D N -1.834 118.388 120.400 -0.296 0.000 2.363 80 D HA 0.002 4.642 4.640 0.000 0.000 0.226 80 D C 0.318 176.715 176.300 0.162 0.000 1.020 80 D CA 0.227 54.183 54.000 -0.073 0.000 0.892 80 D CB -0.026 40.757 40.800 -0.029 0.000 0.900 80 D HN 0.548 nan 8.370 nan 0.000 0.531 84 E N -0.191 120.030 120.200 0.034 0.000 2.429 84 E HA 0.533 4.884 4.350 0.000 0.000 0.280 84 E C -3.116 173.511 176.600 0.046 0.000 1.068 84 E CA -1.961 54.460 56.400 0.035 0.000 0.837 84 E CB 0.260 29.979 29.700 0.033 0.000 1.357 84 E HN -0.031 nan 8.360 nan 0.000 0.455 85 P HA 0.059 nan 4.420 nan 0.000 0.262 85 P C -0.649 176.709 177.300 0.096 0.000 1.182 85 P CA 0.086 63.224 63.100 0.064 0.000 0.761 85 P CB 0.368 32.103 31.700 0.058 0.000 0.795 86 R N 2.099 122.677 120.500 0.131 0.000 2.697 86 R HA 0.015 4.355 4.340 0.000 0.000 0.265 86 R C 0.633 177.046 176.300 0.187 0.000 1.009 86 R CA 0.411 56.624 56.100 0.189 0.000 1.099 86 R CB 0.229 30.684 30.300 0.258 0.000 0.965 86 R HN 0.447 nan 8.270 nan 0.000 0.428 87 K N 0.881 121.420 120.400 0.231 0.000 2.159 87 K HA 0.349 4.669 4.320 0.000 0.000 0.266 87 K C -0.554 176.219 176.600 0.290 0.000 0.975 87 K CA -0.437 55.985 56.287 0.225 0.000 0.865 87 K CB 1.604 34.221 32.500 0.195 0.000 1.087 87 K HN 0.708 nan 8.250 nan 0.000 0.446 88 G N 1.812 110.740 108.800 0.214 0.000 2.452 88 G HA2 0.565 4.525 3.960 0.000 0.000 0.324 88 G HA3 0.565 4.525 3.960 0.000 0.000 0.324 88 G C -1.453 173.547 174.900 0.168 0.000 1.214 88 G CA -0.584 44.634 45.100 0.197 0.000 0.947 88 G HN 0.436 nan 8.290 nan 0.000 0.478 89 V N 2.947 122.970 119.914 0.181 0.000 2.525 89 V HA 0.394 4.514 4.120 0.000 0.000 0.299 89 V C -0.248 175.826 176.094 -0.033 0.000 1.034 89 V CA -0.569 61.776 62.300 0.076 0.000 0.863 89 V CB 1.516 33.458 31.823 0.199 0.000 0.999 89 V HN 0.671 nan 8.190 nan 0.000 0.423 90 I N 5.011 125.453 120.570 -0.213 0.000 2.385 90 I HA 0.519 4.689 4.170 0.000 0.000 0.294 90 I C -0.818 175.034 176.117 -0.442 0.000 0.988 90 I CA -0.329 60.810 61.300 -0.268 0.000 1.265 90 I CB 1.124 38.981 38.000 -0.237 0.000 1.388 90 I HN 0.507 nan 8.210 nan 0.000 0.480 91 Y N 2.691 122.841 120.300 -0.250 0.000 2.602 91 Y HA 0.673 5.222 4.550 -0.000 0.000 0.342 91 Y C 0.589 176.363 175.900 -0.209 0.000 1.029 91 Y CA -0.941 57.058 58.100 -0.168 0.000 1.080 91 Y CB 2.030 40.426 38.460 -0.106 0.000 1.284 91 Y HN 0.518 nan 8.280 nan 0.000 0.485 92 G N -0.264 108.564 108.800 0.047 0.000 2.388 92 G HA2 0.482 4.442 3.960 0.000 0.000 0.330 92 G HA3 0.482 4.442 3.960 0.000 0.000 0.330 92 G C -0.411 174.497 174.900 0.012 0.000 1.142 92 G CA -0.773 44.335 45.100 0.013 0.000 0.908 92 G HN 0.867 nan 8.290 nan 0.000 0.473 93 G N 0.453 109.246 108.800 -0.012 0.000 2.361 93 G HA2 0.373 4.333 3.960 0.000 0.000 0.260 93 G HA3 0.373 4.333 3.960 0.000 0.000 0.260 93 G C 0.887 175.706 174.900 -0.135 0.000 1.261 93 G CA -0.477 44.597 45.100 -0.044 0.000 0.897 93 G HN 0.531 nan 8.290 nan 0.000 0.499 94 L N 1.879 122.943 121.223 -0.266 0.000 2.127 94 L HA 0.214 4.554 4.340 0.000 0.000 0.203 94 L C 0.395 176.713 176.870 -0.919 0.000 1.080 94 L CA 0.689 55.131 54.840 -0.664 0.000 0.768 94 L CB -0.241 41.300 42.059 -0.863 0.000 0.924 94 L HN 0.559 nan 8.230 nan 0.000 0.444 95 Y N 0.000 120.317 120.300 0.028 0.000 2.660 95 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 95 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 95 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 95 Y HN 0.000 nan 8.280 nan 0.000 0.758