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 1xwa_1_A DATA FIRST_RESID -4 DATA SEQUENCE AAAAAMVYQV KDKADLDGQL TKASGKLVVL DFFATWCGPC KMISPKLVEL DATA SEQUENCE STQFADNVVV LKVDVDECED IAMEYNISSM PTFVFLKNGV KVEEFAGANA DATA SEQUENCE KRLEDVIKAN I 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.578 177.584 -0.010 0.000 1.274 -4 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 -4 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 -3 A N -1.675 121.135 122.820 -0.017 0.000 2.687 -3 A HA 0.328 4.648 4.320 0.000 0.000 0.299 -3 A C 1.357 178.933 177.584 -0.014 0.000 1.497 -3 A CA 1.557 53.582 52.037 -0.020 0.000 0.751 -3 A CB -2.284 16.701 19.000 -0.025 0.000 1.048 -3 A HN 2.668 nan 8.150 nan 0.000 0.464 -2 A N -0.923 121.889 122.820 -0.012 0.000 2.504 -2 A HA 0.629 4.950 4.320 0.000 0.000 0.257 -2 A C 1.705 179.282 177.584 -0.012 0.000 1.136 -2 A CA 2.134 54.164 52.037 -0.011 0.000 0.823 -2 A CB -0.615 18.379 19.000 -0.010 0.000 1.085 -2 A HN 2.846 nan 8.150 nan 0.000 0.521 -1 A N -1.587 121.225 122.820 -0.013 0.000 3.666 -1 A HA 0.414 4.734 4.320 0.000 0.000 0.290 -1 A C 1.027 178.599 177.584 -0.020 0.000 2.152 -1 A CA 2.241 54.270 52.037 -0.015 0.000 0.885 -1 A CB -1.853 17.140 19.000 -0.010 0.000 1.306 -1 A HN 3.370 nan 8.150 nan 0.000 0.547 0 A N -3.848 118.963 122.820 -0.016 0.000 2.311 0 A HA 0.542 4.863 4.320 0.000 0.000 0.648 0 A C -0.313 177.267 177.584 -0.006 0.000 0.157 0 A CA 0.733 52.759 52.037 -0.018 0.000 0.144 0 A CB -1.157 17.819 19.000 -0.040 0.000 3.737 0 A HN 1.865 nan 8.150 nan 0.000 0.526 1 M N 1.741 121.343 119.600 0.003 0.000 2.549 1 M HA 0.215 4.695 4.480 0.000 0.000 0.273 1 M C 0.041 176.357 176.300 0.026 0.000 1.213 1 M CA 0.435 55.746 55.300 0.018 0.000 0.976 1 M CB 1.022 33.634 32.600 0.019 0.000 1.457 1 M HN 0.536 nan 8.290 nan 0.000 0.485 2 V N 1.456 121.371 119.914 0.001 0.000 2.338 2 V HA 0.063 4.183 4.120 0.000 0.000 0.255 2 V C -0.605 175.480 176.094 -0.016 0.000 1.082 2 V CA -0.571 61.714 62.300 -0.025 0.000 0.951 2 V CB -0.875 30.897 31.823 -0.084 0.000 1.102 2 V HN 0.309 nan 8.190 nan 0.000 0.489 3 Y N 4.213 124.457 120.300 -0.093 0.000 2.316 3 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 3 Y C 0.491 176.321 175.900 -0.117 0.000 1.083 3 Y CA -0.251 57.794 58.100 -0.091 0.000 1.206 3 Y CB 0.887 39.305 38.460 -0.070 0.000 1.195 3 Y HN 0.629 nan 8.280 nan 0.000 0.497 4 Q N 6.944 126.265 119.800 -0.800 0.000 2.322 4 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 4 Q C -0.756 174.767 176.000 -0.796 0.000 0.960 4 Q CA -0.941 54.491 55.803 -0.619 0.000 0.934 4 Q CB 0.829 29.308 28.738 -0.432 0.000 1.200 4 Q HN 0.776 nan 8.270 nan 0.000 0.435 5 V N 2.318 122.016 119.914 -0.361 0.000 2.740 5 V HA 0.071 4.191 4.120 0.000 0.000 0.303 5 V C 0.488 176.518 176.094 -0.107 0.000 1.054 5 V CA 0.185 62.429 62.300 -0.092 0.000 1.106 5 V CB 1.085 32.922 31.823 0.023 0.000 0.957 5 V HN 0.880 nan 8.190 nan 0.000 0.486 6 K N 2.312 122.703 120.400 -0.015 0.000 2.284 6 K HA 0.174 4.494 4.320 0.000 0.000 0.198 6 K C 0.203 176.813 176.600 0.015 0.000 1.048 6 K CA 0.968 57.247 56.287 -0.012 0.000 0.987 6 K CB 0.103 32.612 32.500 0.016 0.000 0.800 6 K HN 1.060 nan 8.250 nan 0.000 0.486 7 D N -1.214 119.209 120.400 0.037 0.000 2.713 7 D HA -0.001 4.639 4.640 0.000 0.000 0.306 7 D C 0.011 176.345 176.300 0.058 0.000 1.299 7 D CA -0.587 53.440 54.000 0.044 0.000 0.823 7 D CB 1.309 42.134 40.800 0.042 0.000 1.353 7 D HN -0.229 nan 8.370 nan 0.000 0.447 8 K N -0.024 120.415 120.400 0.065 0.000 2.097 8 K HA -0.068 4.252 4.320 0.000 0.000 0.206 8 K C 1.958 178.598 176.600 0.066 0.000 1.049 8 K CA 1.759 58.094 56.287 0.079 0.000 0.933 8 K CB -0.389 32.160 32.500 0.080 0.000 0.717 8 K HN 0.431 nan 8.250 nan 0.000 0.442 9 A N 1.114 123.965 122.820 0.052 0.000 1.898 9 A HA -0.202 4.118 4.320 0.000 0.000 0.216 9 A C 1.856 179.467 177.584 0.044 0.000 1.181 9 A CA 2.033 54.096 52.037 0.042 0.000 0.620 9 A CB -0.745 18.276 19.000 0.034 0.000 0.819 9 A HN 0.555 nan 8.150 nan 0.000 0.442 10 D N -0.529 119.903 120.400 0.054 0.000 2.144 10 D HA -0.150 4.490 4.640 0.000 0.000 0.199 10 D C 1.750 178.093 176.300 0.071 0.000 0.984 10 D CA 1.334 55.375 54.000 0.069 0.000 0.834 10 D CB -0.207 40.656 40.800 0.105 0.000 0.955 10 D HN 0.263 nan 8.370 nan 0.000 0.465 11 L N 0.608 121.874 121.223 0.071 0.000 2.017 11 L HA -0.108 4.232 4.340 0.000 0.000 0.208 11 L C 1.460 178.359 176.870 0.048 0.000 1.073 11 L CA 1.969 56.846 54.840 0.061 0.000 0.745 11 L CB -0.896 41.201 42.059 0.064 0.000 0.894 11 L HN -0.086 nan 8.230 nan 0.000 0.432 12 D N -0.043 120.389 120.400 0.053 0.000 2.133 12 D HA -0.168 4.472 4.640 0.000 0.000 0.195 12 D C 2.137 178.450 176.300 0.021 0.000 0.997 12 D CA 1.564 55.590 54.000 0.044 0.000 0.840 12 D CB -0.715 40.110 40.800 0.042 0.000 0.947 12 D HN 0.542 nan 8.370 nan 0.000 0.452 13 G N -0.017 108.790 108.800 0.012 0.000 2.422 13 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 13 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 13 G C 1.666 176.545 174.900 -0.036 0.000 1.140 13 G CA 0.502 45.595 45.100 -0.011 0.000 0.775 13 G HN 0.182 nan 8.290 nan 0.000 0.545 14 Q N 0.036 119.814 119.800 -0.038 0.000 2.079 14 Q HA 0.127 4.467 4.340 0.000 0.000 0.200 14 Q C 2.557 178.532 176.000 -0.041 0.000 0.974 14 Q CA 0.858 56.617 55.803 -0.073 0.000 0.840 14 Q CB -0.351 28.358 28.738 -0.049 0.000 0.898 14 Q HN 0.509 nan 8.270 nan 0.000 0.430 15 L N -0.192 121.025 121.223 -0.010 0.000 2.046 15 L HA -0.188 4.152 4.340 0.000 0.000 0.208 15 L C 2.470 179.340 176.870 0.000 0.000 1.077 15 L CA 1.765 56.607 54.840 0.004 0.000 0.747 15 L CB -1.150 40.927 42.059 0.030 0.000 0.896 15 L HN 0.410 nan 8.230 nan 0.000 0.432 16 T N -2.621 111.931 114.554 -0.003 0.000 2.746 16 T HA -0.207 4.143 4.350 0.000 0.000 0.267 16 T C 1.834 176.525 174.700 -0.015 0.000 1.039 16 T CA 0.987 63.084 62.100 -0.004 0.000 1.142 16 T CB -0.258 68.607 68.868 -0.004 0.000 0.866 16 T HN 0.241 nan 8.240 nan 0.000 0.444 17 K N 1.388 121.770 120.400 -0.031 0.000 2.209 17 K HA 0.136 4.456 4.320 0.000 0.000 0.204 17 K C 2.710 179.291 176.600 -0.032 0.000 1.048 17 K CA 1.062 57.325 56.287 -0.041 0.000 0.940 17 K CB -0.453 32.004 32.500 -0.071 0.000 0.729 17 K HN 0.509 nan 8.250 nan 0.000 0.451 18 A N 1.114 123.919 122.820 -0.026 0.000 2.070 18 A HA -0.165 4.155 4.320 0.000 0.000 0.220 18 A C 1.471 179.054 177.584 -0.002 0.000 1.159 18 A CA 1.593 53.622 52.037 -0.013 0.000 0.656 18 A CB -0.349 18.647 19.000 -0.007 0.000 0.800 18 A HN 0.339 nan 8.150 nan 0.000 0.453 19 S N -3.078 112.622 115.700 -0.001 0.000 4.155 19 S HA -0.271 4.199 4.470 0.000 0.000 0.576 19 S C 1.485 176.092 174.600 0.012 0.000 1.870 19 S CA 2.495 60.698 58.200 0.004 0.000 4.248 19 S CB -1.804 61.397 63.200 0.002 0.000 0.215 19 S HN 1.651 nan 8.310 nan 0.000 0.460 20 G N 1.932 110.740 108.800 0.014 0.000 3.044 20 G HA2 0.349 4.309 3.960 0.000 0.000 0.223 20 G HA3 0.349 4.309 3.960 0.000 0.000 0.223 20 G C 0.166 175.079 174.900 0.023 0.000 1.123 20 G CA 0.212 45.323 45.100 0.018 0.000 0.765 20 G HN 0.671 nan 8.290 nan 0.000 0.546 21 K N 0.296 120.710 120.400 0.022 0.000 2.380 21 K HA 0.187 4.507 4.320 0.000 0.000 0.267 21 K C -0.310 176.310 176.600 0.033 0.000 0.990 21 K CA -0.562 55.741 56.287 0.027 0.000 0.946 21 K CB 1.253 33.769 32.500 0.026 0.000 0.937 21 K HN 0.115 nan 8.250 nan 0.000 0.491 22 L N 2.963 124.209 121.223 0.038 0.000 2.410 22 L HA 0.080 4.420 4.340 0.000 0.000 0.273 22 L C -0.910 175.993 176.870 0.055 0.000 1.152 22 L CA 0.190 55.064 54.840 0.057 0.000 0.855 22 L CB 0.825 42.916 42.059 0.054 0.000 1.129 22 L HN 0.236 nan 8.230 nan 0.000 0.463 23 V N 6.136 126.084 119.914 0.056 0.000 2.398 23 V HA 0.405 4.525 4.120 0.000 0.000 0.286 23 V C -0.307 175.765 176.094 -0.037 0.000 1.026 23 V CA -0.696 61.610 62.300 0.009 0.000 0.868 23 V CB 1.705 33.525 31.823 -0.004 0.000 0.982 23 V HN 0.535 nan 8.190 nan 0.000 0.443 24 V N 6.593 126.443 119.914 -0.107 0.000 2.328 24 V HA 0.400 4.521 4.120 0.000 0.000 0.278 24 V C -0.063 175.852 176.094 -0.299 0.000 1.021 24 V CA -0.440 61.682 62.300 -0.297 0.000 0.838 24 V CB 1.351 33.045 31.823 -0.214 0.000 0.999 24 V HN 0.612 nan 8.190 nan 0.000 0.447 25 L N 4.369 125.357 121.223 -0.391 0.000 2.265 25 L HA 0.462 4.802 4.340 0.000 0.000 0.288 25 L C -0.197 176.381 176.870 -0.488 0.000 1.058 25 L CA -0.243 54.312 54.840 -0.475 0.000 0.809 25 L CB 1.213 42.927 42.059 -0.574 0.000 1.179 25 L HN 0.649 nan 8.230 nan 0.000 0.429 26 D N 3.755 123.869 120.400 -0.476 0.000 2.454 26 D HA 0.257 4.897 4.640 0.000 0.000 0.225 26 D C -0.796 175.193 176.300 -0.519 0.000 1.081 26 D CA -0.321 53.443 54.000 -0.392 0.000 0.864 26 D CB 0.499 41.229 40.800 -0.117 0.000 1.040 26 D HN 0.056 nan 8.370 nan 0.000 0.517 27 F N 4.360 124.091 119.950 -0.364 0.000 2.438 27 F HA 0.311 4.839 4.527 0.000 0.000 0.360 27 F C 0.055 175.732 175.800 -0.206 0.000 1.118 27 F CA -0.541 57.307 58.000 -0.252 0.000 1.164 27 F CB 0.343 39.184 39.000 -0.265 0.000 1.131 27 F HN 0.267 nan 8.300 nan 0.000 0.527 28 F N 2.683 122.507 119.950 -0.209 0.000 2.618 28 F HA 0.877 5.404 4.527 0.000 0.000 0.332 28 F C -1.151 174.463 175.800 -0.311 0.000 1.061 28 F CA -0.991 56.852 58.000 -0.262 0.000 0.974 28 F CB 1.595 40.453 39.000 -0.236 0.000 1.310 28 F HN 0.419 nan 8.300 nan 0.000 0.491 29 A N 1.218 123.150 122.820 -1.480 0.000 2.517 29 A HA 0.433 4.753 4.320 0.000 0.000 0.297 29 A C 0.136 176.618 177.584 -1.838 0.000 1.050 29 A CA 0.009 51.181 52.037 -1.441 0.000 0.694 29 A CB 0.776 18.648 19.000 -1.880 0.000 1.277 29 A HN 1.003 nan 8.150 nan 0.000 0.400 30 T N -1.209 112.742 114.554 -1.004 0.000 3.007 30 T HA -0.102 4.248 4.350 0.000 0.000 0.270 30 T C 1.108 175.619 174.700 -0.316 0.000 1.107 30 T CA 1.683 63.499 62.100 -0.473 0.000 1.118 30 T CB -0.394 68.465 68.868 -0.016 0.000 0.889 30 T HN 0.973 nan 8.240 nan 0.000 0.506 31 W N 0.448 121.609 121.300 -0.231 0.000 3.278 31 W HA 0.471 5.131 4.660 0.000 0.000 0.308 31 W C 0.340 176.765 176.519 -0.157 0.000 1.253 31 W CA -1.315 55.943 57.345 -0.145 0.000 1.759 31 W CB -1.052 28.345 29.460 -0.104 0.000 1.093 31 W HN 0.238 nan 8.180 nan 0.000 0.648 32 C N 3.691 122.639 119.300 -0.587 0.000 2.281 32 C HA 0.598 5.058 4.460 0.000 0.000 0.336 32 C C 2.112 176.962 174.990 -0.232 0.000 1.217 32 C CA 0.507 59.255 59.018 -0.450 0.000 1.730 32 C CB -0.059 27.175 27.740 -0.843 0.000 2.338 32 C HN 0.482 nan 8.230 nan 0.000 0.521 33 G N 6.597 115.361 108.800 -0.061 0.000 2.491 33 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 33 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 33 G C -0.666 174.227 174.900 -0.011 0.000 1.180 33 G CA 1.200 46.291 45.100 -0.015 0.000 0.774 33 G HN 0.650 nan 8.290 nan 0.000 0.562 34 P HA -0.006 nan 4.420 nan 0.000 0.218 34 P C 1.841 179.162 177.300 0.035 0.000 1.149 34 P CA 0.912 64.028 63.100 0.026 0.000 0.817 34 P CB -0.105 31.614 31.700 0.032 0.000 0.785 35 C N -0.316 118.958 119.300 -0.044 0.000 2.429 35 C HA -0.094 4.366 4.460 0.000 0.000 0.277 35 C C 2.443 177.542 174.990 0.183 0.000 1.262 35 C CA 0.812 59.841 59.018 0.018 0.000 1.733 35 C CB -1.347 26.247 27.740 -0.243 0.000 2.010 35 C HN 0.289 nan 8.230 nan 0.000 0.483 36 K N 0.320 120.792 120.400 0.120 0.000 2.097 36 K HA -0.104 4.216 4.320 0.000 0.000 0.205 36 K C 2.201 178.875 176.600 0.123 0.000 1.050 36 K CA 0.992 57.391 56.287 0.185 0.000 0.938 36 K CB -0.321 32.247 32.500 0.112 0.000 0.718 36 K HN 0.462 nan 8.250 nan 0.000 0.442 37 M N 0.846 120.502 119.600 0.093 0.000 2.279 37 M HA -0.121 4.359 4.480 0.000 0.000 0.264 37 M C 1.739 178.099 176.300 0.100 0.000 1.062 37 M CA 1.450 56.800 55.300 0.084 0.000 1.099 37 M CB -0.031 32.613 32.600 0.073 0.000 1.394 37 M HN 0.092 nan 8.290 nan 0.000 0.426 38 I N 0.093 120.745 120.570 0.136 0.000 3.603 38 I HA -0.013 4.157 4.170 0.000 0.000 0.297 38 I C 1.914 178.110 176.117 0.132 0.000 1.269 38 I CA 0.544 61.939 61.300 0.158 0.000 1.361 38 I CB -0.120 38.040 38.000 0.268 0.000 1.063 38 I HN 0.132 nan 8.210 nan 0.000 0.448 39 S N 1.817 117.584 115.700 0.112 0.000 2.365 39 S HA -0.119 4.351 4.470 0.000 0.000 0.225 39 S C -0.429 174.186 174.600 0.025 0.000 1.039 39 S CA 2.003 60.232 58.200 0.048 0.000 1.033 39 S CB -1.200 62.009 63.200 0.015 0.000 0.887 39 S HN 0.381 nan 8.310 nan 0.000 0.447 40 P HA -0.073 nan 4.420 nan 0.000 0.218 40 P C 1.298 178.615 177.300 0.027 0.000 1.149 40 P CA 1.064 64.177 63.100 0.022 0.000 0.817 40 P CB 0.071 31.787 31.700 0.026 0.000 0.785 41 K N 0.244 120.669 120.400 0.041 0.000 2.025 41 K HA -0.082 4.238 4.320 0.000 0.000 0.207 41 K C 1.948 178.571 176.600 0.039 0.000 1.049 41 K CA 1.405 57.717 56.287 0.042 0.000 0.933 41 K CB -1.281 31.247 32.500 0.047 0.000 0.714 41 K HN 0.026 nan 8.250 nan 0.000 0.438 42 L N -0.073 121.172 121.223 0.037 0.000 2.042 42 L HA -0.189 4.151 4.340 0.000 0.000 0.210 42 L C 2.257 179.141 176.870 0.022 0.000 1.076 42 L CA 0.992 55.849 54.840 0.029 0.000 0.749 42 L CB -0.434 41.646 42.059 0.035 0.000 0.893 42 L HN 0.017 nan 8.230 nan 0.000 0.432 43 V N -0.090 119.830 119.914 0.009 0.000 2.295 43 V HA -0.316 3.804 4.120 0.000 0.000 0.246 43 V C 2.494 178.597 176.094 0.016 0.000 1.049 43 V CA 2.110 64.410 62.300 0.001 0.000 1.024 43 V CB -0.503 31.314 31.823 -0.010 0.000 0.648 43 V HN 0.548 nan 8.190 nan 0.000 0.447 44 E N 0.219 120.433 120.200 0.022 0.000 2.038 44 E HA -0.253 4.097 4.350 0.000 0.000 0.195 44 E C 2.212 178.840 176.600 0.047 0.000 1.000 44 E CA 1.811 58.225 56.400 0.023 0.000 0.803 44 E CB -0.217 29.499 29.700 0.026 0.000 0.750 44 E HN 0.576 nan 8.360 nan 0.000 0.448 45 L N 1.094 122.376 121.223 0.098 0.000 2.083 45 L HA -0.177 4.163 4.340 0.000 0.000 0.209 45 L C 2.912 179.913 176.870 0.217 0.000 1.083 45 L CA 1.339 56.312 54.840 0.221 0.000 0.752 45 L CB -0.582 41.603 42.059 0.210 0.000 0.899 45 L HN 0.268 nan 8.230 nan 0.000 0.433 46 S N -1.357 114.411 115.700 0.113 0.000 2.383 46 S HA -0.207 4.264 4.470 0.000 0.000 0.229 46 S C 1.925 176.566 174.600 0.068 0.000 1.030 46 S CA 1.847 60.099 58.200 0.088 0.000 1.002 46 S CB -0.786 62.438 63.200 0.040 0.000 0.829 46 S HN 0.384 nan 8.310 nan 0.000 0.467 47 T N 1.670 116.242 114.554 0.030 0.000 2.851 47 T HA -0.014 4.336 4.350 0.000 0.000 0.262 47 T C 1.964 176.627 174.700 -0.061 0.000 1.043 47 T CA 1.305 63.399 62.100 -0.010 0.000 1.140 47 T CB -0.424 68.430 68.868 -0.024 0.000 0.872 47 T HN 0.590 nan 8.240 nan 0.000 0.446 48 Q N -0.044 119.684 119.800 -0.121 0.000 2.124 48 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 48 Q C 0.444 176.117 176.000 -0.546 0.000 0.977 48 Q CA 1.407 56.981 55.803 -0.381 0.000 0.850 48 Q CB -0.071 28.335 28.738 -0.553 0.000 0.901 48 Q HN 0.554 nan 8.270 nan 0.000 0.429 49 F N -1.033 118.919 119.950 0.003 0.000 2.772 49 F HA 0.414 4.942 4.527 0.000 0.000 0.302 49 F C 1.250 177.053 175.800 0.005 0.000 1.136 49 F CA -0.069 57.935 58.000 0.006 0.000 1.322 49 F CB 0.300 39.307 39.000 0.013 0.000 0.967 49 F HN 0.064 nan 8.300 nan 0.000 0.513 50 A N -0.083 122.795 122.820 0.097 0.000 2.032 50 A HA -0.212 4.108 4.320 0.000 0.000 0.221 50 A C 1.979 179.600 177.584 0.062 0.000 1.165 50 A CA 2.114 54.190 52.037 0.066 0.000 0.645 50 A CB -0.359 18.655 19.000 0.023 0.000 0.807 50 A HN 0.287 nan 8.150 nan 0.000 0.453 51 D N -0.877 119.562 120.400 0.065 0.000 2.277 51 D HA -0.036 4.605 4.640 0.000 0.000 0.208 51 D C 0.779 177.121 176.300 0.070 0.000 0.962 51 D CA 1.123 55.156 54.000 0.054 0.000 0.865 51 D CB -0.187 40.638 40.800 0.041 0.000 0.939 51 D HN 0.608 nan 8.370 nan 0.000 0.510 52 N N -0.999 117.768 118.700 0.111 0.000 2.159 52 N HA 0.098 4.838 4.740 0.000 0.000 0.217 52 N C -0.680 174.877 175.510 0.079 0.000 1.223 52 N CA 0.020 53.126 53.050 0.093 0.000 0.896 52 N CB 2.004 40.557 38.487 0.111 0.000 1.064 52 N HN -0.154 nan 8.380 nan 0.000 0.518 53 V N 0.721 120.695 119.914 0.100 0.000 2.876 53 V HA 0.532 4.652 4.120 0.000 0.000 0.312 53 V C -0.791 175.338 176.094 0.058 0.000 1.085 53 V CA -0.927 61.418 62.300 0.075 0.000 0.945 53 V CB 2.606 34.483 31.823 0.089 0.000 1.017 53 V HN -0.301 nan 8.190 nan 0.000 0.428 54 V N 3.688 123.622 119.914 0.033 0.000 2.443 54 V HA 0.449 4.570 4.120 0.000 0.000 0.293 54 V C -0.377 175.716 176.094 -0.002 0.000 1.021 54 V CA -0.620 61.689 62.300 0.014 0.000 0.848 54 V CB 1.784 33.606 31.823 -0.002 0.000 0.998 54 V HN 0.601 nan 8.190 nan 0.000 0.424 55 V N 6.468 126.383 119.914 0.001 0.000 2.383 55 V HA 0.462 4.582 4.120 0.000 0.000 0.275 55 V C -0.393 175.679 176.094 -0.036 0.000 1.036 55 V CA -0.449 61.834 62.300 -0.029 0.000 0.889 55 V CB 1.397 33.211 31.823 -0.016 0.000 0.985 55 V HN 0.531 nan 8.190 nan 0.000 0.459 56 L N 5.322 126.492 121.223 -0.088 0.000 2.333 56 L HA 0.526 4.866 4.340 0.000 0.000 0.280 56 L C -0.059 176.683 176.870 -0.214 0.000 1.004 56 L CA -0.414 54.371 54.840 -0.093 0.000 0.820 56 L CB 1.592 43.600 42.059 -0.085 0.000 1.247 56 L HN 0.555 nan 8.230 nan 0.000 0.416 57 K N 2.334 122.598 120.400 -0.228 0.000 2.183 57 K HA 0.665 4.986 4.320 0.000 0.000 0.274 57 K C -1.280 175.127 176.600 -0.323 0.000 1.009 57 K CA -0.468 55.637 56.287 -0.303 0.000 0.888 57 K CB 1.149 33.451 32.500 -0.330 0.000 1.078 57 K HN 0.381 nan 8.250 nan 0.000 0.459 58 V N 4.665 124.345 119.914 -0.391 0.000 2.349 58 V HA 0.073 4.193 4.120 0.000 0.000 0.284 58 V C -0.388 175.627 176.094 -0.132 0.000 1.014 58 V CA -0.948 61.151 62.300 -0.335 0.000 0.826 58 V CB 1.230 32.671 31.823 -0.637 0.000 1.009 58 V HN 0.817 nan 8.190 nan 0.000 0.431 59 D N 3.815 124.195 120.400 -0.033 0.000 2.338 59 D HA 0.064 4.705 4.640 0.000 0.000 0.255 59 D C 1.302 177.643 176.300 0.069 0.000 1.237 59 D CA -0.087 53.958 54.000 0.074 0.000 0.883 59 D CB 2.116 42.968 40.800 0.087 0.000 1.087 59 D HN 0.474 nan 8.370 nan 0.000 0.485 60 V N 1.700 121.663 119.914 0.081 0.000 2.720 60 V HA -0.156 3.964 4.120 0.000 0.000 0.256 60 V C 1.239 177.405 176.094 0.119 0.000 1.082 60 V CA 1.266 63.637 62.300 0.119 0.000 1.101 60 V CB -0.198 31.690 31.823 0.110 0.000 0.693 60 V HN 0.401 nan 8.190 nan 0.000 0.479 61 D N 0.543 121.017 120.400 0.122 0.000 2.213 61 D HA -0.060 4.581 4.640 0.000 0.000 0.205 61 D C 2.062 178.418 176.300 0.094 0.000 0.961 61 D CA 1.442 55.528 54.000 0.142 0.000 0.853 61 D CB 0.195 41.112 40.800 0.196 0.000 0.967 61 D HN 0.645 nan 8.370 nan 0.000 0.496 62 E N -0.652 119.594 120.200 0.075 0.000 2.340 62 E HA 0.061 4.411 4.350 0.000 0.000 0.194 62 E C 0.380 177.009 176.600 0.048 0.000 0.996 62 E CA 0.197 56.628 56.400 0.052 0.000 0.869 62 E CB 0.624 30.345 29.700 0.034 0.000 0.835 62 E HN 0.065 nan 8.360 nan 0.000 0.493 63 C N 1.815 121.152 119.300 0.061 0.000 3.163 63 C HA 0.226 4.686 4.460 0.000 0.000 0.228 63 C C 1.182 176.232 174.990 0.100 0.000 1.593 63 C CA -0.760 58.300 59.018 0.070 0.000 1.489 63 C CB -0.732 27.043 27.740 0.058 0.000 2.294 63 C HN 0.392 nan 8.230 nan 0.000 0.508 64 E N 0.709 120.960 120.200 0.085 0.000 2.160 64 E HA -0.226 4.125 4.350 0.000 0.000 0.195 64 E C 1.043 177.694 176.600 0.085 0.000 0.991 64 E CA 1.378 57.828 56.400 0.084 0.000 0.810 64 E CB 0.133 29.870 29.700 0.063 0.000 0.742 64 E HN 0.624 nan 8.360 nan 0.000 0.466 65 D N 0.919 121.368 120.400 0.082 0.000 2.097 65 D HA -0.124 4.516 4.640 0.000 0.000 0.195 65 D C 2.021 178.394 176.300 0.122 0.000 0.989 65 D CA 0.877 54.925 54.000 0.080 0.000 0.827 65 D CB -0.222 40.619 40.800 0.068 0.000 0.966 65 D HN 0.210 nan 8.370 nan 0.000 0.456 66 I N 1.036 121.710 120.570 0.174 0.000 2.226 66 I HA -0.246 3.924 4.170 0.000 0.000 0.245 66 I C 2.472 178.812 176.117 0.372 0.000 1.100 66 I CA 1.032 62.515 61.300 0.305 0.000 1.374 66 I CB -0.315 37.859 38.000 0.290 0.000 1.057 66 I HN -0.074 nan 8.210 nan 0.000 0.413 67 A N 0.638 123.616 122.820 0.263 0.000 1.877 67 A HA -0.270 4.050 4.320 0.000 0.000 0.216 67 A C 2.414 180.002 177.584 0.007 0.000 1.186 67 A CA 1.987 54.077 52.037 0.089 0.000 0.620 67 A CB -0.663 18.391 19.000 0.089 0.000 0.822 67 A HN 0.439 nan 8.150 nan 0.000 0.443 68 M N -0.621 119.007 119.600 0.046 0.000 2.086 68 M HA -0.188 4.292 4.480 0.000 0.000 0.261 68 M C 2.140 178.440 176.300 -0.000 0.000 1.067 68 M CA 2.335 57.642 55.300 0.013 0.000 1.116 68 M CB -0.226 32.387 32.600 0.021 0.000 1.348 68 M HN 0.632 nan 8.290 nan 0.000 0.407 69 E N -0.535 119.685 120.200 0.032 0.000 2.085 69 E HA -0.247 4.103 4.350 0.000 0.000 0.194 69 E C 0.925 177.429 176.600 -0.159 0.000 0.994 69 E CA 1.640 58.010 56.400 -0.050 0.000 0.801 69 E CB -0.216 29.468 29.700 -0.026 0.000 0.743 69 E HN 0.697 nan 8.360 nan 0.000 0.453 70 Y N 0.864 121.115 120.300 -0.082 0.000 2.462 70 Y HA 0.145 4.695 4.550 0.000 0.000 0.293 70 Y C 0.407 176.177 175.900 -0.216 0.000 1.195 70 Y CA 0.455 58.465 58.100 -0.150 0.000 1.276 70 Y CB -0.418 37.907 38.460 -0.224 0.000 1.082 70 Y HN 0.121 nan 8.280 nan 0.000 0.514 71 N N 1.300 119.957 118.700 -0.072 0.000 2.688 71 N HA -0.197 4.543 4.740 0.000 0.000 0.258 71 N C -0.868 174.564 175.510 -0.130 0.000 1.016 71 N CA -0.343 52.658 53.050 -0.082 0.000 0.747 71 N CB -0.615 37.838 38.487 -0.057 0.000 0.895 71 N HN 0.077 nan 8.380 nan 0.000 0.543 72 I N 1.418 121.862 120.570 -0.210 0.000 2.474 72 I HA 0.037 4.207 4.170 0.000 0.000 0.287 72 I C 1.689 177.726 176.117 -0.133 0.000 1.048 72 I CA 0.407 61.544 61.300 -0.272 0.000 1.383 72 I CB 1.497 39.216 38.000 -0.467 0.000 1.412 72 I HN 0.463 nan 8.210 nan 0.000 0.531 73 S N 2.092 117.732 115.700 -0.100 0.000 2.699 73 S HA 0.169 4.639 4.470 0.000 0.000 0.277 73 S C 0.619 175.205 174.600 -0.023 0.000 1.062 73 S CA -0.311 57.865 58.200 -0.041 0.000 1.116 73 S CB 0.355 63.540 63.200 -0.025 0.000 0.977 73 S HN 0.450 nan 8.310 nan 0.000 0.498 74 S N 2.643 118.318 115.700 -0.041 0.000 2.578 74 S HA 0.776 5.246 4.470 0.000 0.000 0.283 74 S C -0.742 173.818 174.600 -0.066 0.000 1.195 74 S CA -0.398 57.788 58.200 -0.025 0.000 1.050 74 S CB 0.852 64.051 63.200 -0.003 0.000 1.012 74 S HN 0.354 nan 8.310 nan 0.000 0.511 75 M N 4.456 124.019 119.600 -0.061 0.000 2.263 75 M HA 0.407 4.887 4.480 0.000 0.000 0.295 75 M C -2.645 173.589 176.300 -0.111 0.000 1.028 75 M CA -2.396 52.825 55.300 -0.132 0.000 0.921 75 M CB 1.418 33.904 32.600 -0.189 0.000 1.601 75 M HN 0.368 nan 8.290 nan 0.000 0.440 76 P HA 0.455 nan 4.420 nan 0.000 0.278 76 P C -0.846 176.214 177.300 -0.400 0.000 1.258 76 P CA -0.184 62.730 63.100 -0.311 0.000 0.811 76 P CB 1.215 32.676 31.700 -0.397 0.000 1.063 77 T N 1.191 115.437 114.554 -0.512 0.000 2.881 77 T HA 0.524 4.874 4.350 0.000 0.000 0.290 77 T C -0.847 173.480 174.700 -0.622 0.000 1.000 77 T CA -0.042 61.800 62.100 -0.431 0.000 0.978 77 T CB 0.307 69.035 68.868 -0.233 0.000 0.997 77 T HN 0.108 nan 8.240 nan 0.000 0.443 78 F N 2.072 121.825 119.950 -0.328 0.000 2.426 78 F HA 0.601 5.128 4.527 0.000 0.000 0.348 78 F C 0.003 175.557 175.800 -0.409 0.000 1.124 78 F CA -0.986 56.717 58.000 -0.494 0.000 1.008 78 F CB 1.377 39.906 39.000 -0.785 0.000 1.139 78 F HN 0.158 nan 8.300 nan 0.000 0.452 79 V N 4.495 124.264 119.914 -0.242 0.000 2.417 79 V HA 0.408 4.528 4.120 0.000 0.000 0.291 79 V C -0.677 175.231 176.094 -0.311 0.000 1.024 79 V CA -0.910 61.335 62.300 -0.090 0.000 0.861 79 V CB 1.306 33.164 31.823 0.058 0.000 0.985 79 V HN 0.427 nan 8.190 nan 0.000 0.436 80 F N 5.438 125.439 119.950 0.085 0.000 2.427 80 F HA 0.722 5.250 4.527 0.000 0.000 0.346 80 F C 0.027 175.868 175.800 0.068 0.000 1.120 80 F CA -0.558 57.478 58.000 0.060 0.000 1.033 80 F CB 1.241 40.275 39.000 0.057 0.000 1.126 80 F HN 0.175 nan 8.300 nan 0.000 0.462 81 L N 2.865 124.192 121.223 0.174 0.000 2.333 81 L HA 0.675 5.015 4.340 0.000 0.000 0.263 81 L C -0.740 176.195 176.870 0.108 0.000 1.014 81 L CA -1.065 53.859 54.840 0.139 0.000 0.820 81 L CB 2.706 44.834 42.059 0.116 0.000 1.352 81 L HN 0.493 nan 8.230 nan 0.000 0.421 82 K N 1.660 122.114 120.400 0.090 0.000 2.588 82 K HA 0.290 4.611 4.320 0.000 0.000 0.250 82 K C -0.968 175.665 176.600 0.055 0.000 0.972 82 K CA -0.576 55.751 56.287 0.065 0.000 0.821 82 K CB 1.080 33.616 32.500 0.060 0.000 1.249 82 K HN 0.690 nan 8.250 nan 0.000 0.442 83 N N 2.403 121.130 118.700 0.045 0.000 2.727 83 N HA -0.222 4.518 4.740 0.000 0.000 0.249 83 N C 0.493 176.031 175.510 0.046 0.000 1.048 83 N CA 1.421 54.494 53.050 0.038 0.000 0.714 83 N CB -1.167 37.339 38.487 0.032 0.000 0.959 83 N HN 1.130 nan 8.380 nan 0.000 0.544 84 G N -2.323 106.512 108.800 0.058 0.000 2.196 84 G HA2 -0.362 3.598 3.960 0.000 0.000 0.268 84 G HA3 -0.362 3.598 3.960 0.000 0.000 0.268 84 G C 0.135 175.080 174.900 0.075 0.000 0.975 84 G CA 0.616 45.758 45.100 0.069 0.000 0.648 84 G HN 0.487 nan 8.290 nan 0.000 0.538 85 V N 0.931 120.888 119.914 0.072 0.000 2.427 85 V HA 0.405 4.525 4.120 0.000 0.000 0.286 85 V C 0.834 176.987 176.094 0.098 0.000 1.034 85 V CA -0.780 61.563 62.300 0.072 0.000 0.893 85 V CB 1.755 33.611 31.823 0.055 0.000 0.982 85 V HN 0.349 nan 8.190 nan 0.000 0.452 86 K N 3.282 123.747 120.400 0.109 0.000 2.383 86 K HA 0.239 4.560 4.320 0.000 0.000 0.286 86 K C 0.469 177.146 176.600 0.128 0.000 1.051 86 K CA -0.199 56.173 56.287 0.142 0.000 0.974 86 K CB 1.131 33.717 32.500 0.144 0.000 0.968 86 K HN 0.530 nan 8.250 nan 0.000 0.475 87 V N 3.353 123.362 119.914 0.158 0.000 2.492 87 V HA 0.056 4.176 4.120 0.000 0.000 0.241 87 V C 0.663 176.832 176.094 0.125 0.000 1.041 87 V CA 0.922 63.296 62.300 0.124 0.000 1.057 87 V CB -0.200 31.697 31.823 0.124 0.000 0.711 87 V HN 0.945 nan 8.190 nan 0.000 0.468 88 E N -1.056 119.274 120.200 0.217 0.000 2.417 88 E HA 0.410 4.760 4.350 0.000 0.000 0.280 88 E C -1.565 175.282 176.600 0.412 0.000 1.112 88 E CA -0.578 55.958 56.400 0.227 0.000 0.863 88 E CB 1.796 31.549 29.700 0.088 0.000 1.346 88 E HN 0.230 nan 8.360 nan 0.000 0.443 89 E N 1.530 121.959 120.200 0.382 0.000 2.363 89 E HA 0.504 4.854 4.350 0.000 0.000 0.281 89 E C -1.885 174.971 176.600 0.426 0.000 0.953 89 E CA -0.597 56.034 56.400 0.385 0.000 0.778 89 E CB 1.323 31.162 29.700 0.231 0.000 1.220 89 E HN 0.438 nan 8.360 nan 0.000 0.431 90 F N 0.711 120.850 119.950 0.314 0.000 2.693 90 F HA 0.857 5.384 4.527 0.000 0.000 0.309 90 F C -1.763 174.187 175.800 0.250 0.000 1.129 90 F CA -0.793 57.351 58.000 0.240 0.000 0.948 90 F CB 0.993 40.127 39.000 0.223 0.000 1.315 90 F HN 0.482 nan 8.300 nan 0.000 0.447 91 A N 1.428 124.479 122.820 0.385 0.000 2.337 91 A HA 0.972 5.292 4.320 0.000 0.000 0.331 91 A C 0.106 177.921 177.584 0.385 0.000 1.137 91 A CA -0.587 51.575 52.037 0.208 0.000 0.807 91 A CB 0.761 19.823 19.000 0.103 0.000 1.250 91 A HN 2.594 nan 8.150 nan 0.000 0.468 92 G N -1.004 107.957 108.800 0.269 0.000 2.742 92 G HA2 0.481 4.442 3.960 0.000 0.000 0.686 92 G HA3 0.481 4.442 3.960 0.000 0.000 0.686 92 G C -0.097 175.068 174.900 0.442 0.000 1.220 92 G CA -0.208 45.077 45.100 0.308 0.000 0.783 92 G HN 2.125 nan 8.290 nan 0.000 0.646 93 A N 1.453 124.455 122.820 0.303 0.000 3.037 93 A HA 0.512 4.832 4.320 0.000 0.000 0.272 93 A C 0.682 178.419 177.584 0.256 0.000 1.723 93 A CA 0.052 52.277 52.037 0.313 0.000 1.413 93 A CB -0.306 18.811 19.000 0.196 0.000 1.112 93 A HN 0.905 nan 8.150 nan 0.000 0.606 94 N N 1.678 120.569 118.700 0.319 0.000 2.609 94 N HA 0.408 5.148 4.740 0.000 0.000 0.234 94 N C 0.964 176.546 175.510 0.121 0.000 1.001 94 N CA 0.385 53.536 53.050 0.169 0.000 0.926 94 N CB 1.292 39.832 38.487 0.088 0.000 1.130 94 N HN 0.343 nan 8.380 nan 0.000 0.510 95 A N 4.406 127.274 122.820 0.080 0.000 1.883 95 A HA -0.152 4.168 4.320 0.000 0.000 0.217 95 A C 2.028 179.622 177.584 0.017 0.000 1.186 95 A CA 1.382 53.446 52.037 0.046 0.000 0.624 95 A CB -0.188 18.840 19.000 0.045 0.000 0.822 95 A HN 0.696 nan 8.150 nan 0.000 0.444 96 K N -1.040 119.360 120.400 0.001 0.000 2.057 96 K HA -0.141 4.180 4.320 0.000 0.000 0.207 96 K C 2.409 178.972 176.600 -0.063 0.000 1.049 96 K CA 1.471 57.744 56.287 -0.024 0.000 0.931 96 K CB -0.171 32.311 32.500 -0.030 0.000 0.714 96 K HN 0.461 nan 8.250 nan 0.000 0.440 97 R N 0.953 121.386 120.500 -0.111 0.000 2.081 97 R HA -0.146 4.194 4.340 0.000 0.000 0.235 97 R C 2.327 178.545 176.300 -0.137 0.000 1.131 97 R CA 1.047 57.001 56.100 -0.243 0.000 0.960 97 R CB -0.250 29.728 30.300 -0.538 0.000 0.856 97 R HN 0.084 nan 8.270 nan 0.000 0.436 98 L N 1.487 122.738 121.223 0.048 0.000 1.989 98 L HA -0.189 4.152 4.340 0.000 0.000 0.211 98 L C 2.136 179.007 176.870 0.001 0.000 1.071 98 L CA 2.139 57.051 54.840 0.121 0.000 0.749 98 L CB -0.648 41.367 42.059 -0.074 0.000 0.890 98 L HN 0.268 nan 8.230 nan 0.000 0.431 99 E N -0.992 119.195 120.200 -0.022 0.000 2.077 99 E HA -0.245 4.105 4.350 0.000 0.000 0.193 99 E C 1.736 178.279 176.600 -0.095 0.000 0.989 99 E CA 1.384 57.765 56.400 -0.033 0.000 0.800 99 E CB -0.024 29.696 29.700 0.033 0.000 0.746 99 E HN 0.554 nan 8.360 nan 0.000 0.452 100 D N -0.076 120.265 120.400 -0.097 0.000 2.104 100 D HA -0.155 4.485 4.640 0.000 0.000 0.194 100 D C 2.046 178.237 176.300 -0.182 0.000 0.994 100 D CA 1.170 55.097 54.000 -0.123 0.000 0.830 100 D CB -0.293 40.430 40.800 -0.129 0.000 0.959 100 D HN 0.108 nan 8.370 nan 0.000 0.452 101 V N 1.102 120.873 119.914 -0.239 0.000 2.343 101 V HA -0.222 3.898 4.120 0.000 0.000 0.247 101 V C 2.517 178.386 176.094 -0.374 0.000 1.051 101 V CA 1.175 63.241 62.300 -0.389 0.000 1.036 101 V CB -0.382 31.007 31.823 -0.723 0.000 0.654 101 V HN 0.186 nan 8.190 nan 0.000 0.451 102 I N -0.531 119.854 120.570 -0.308 0.000 2.202 102 I HA -0.238 3.932 4.170 0.000 0.000 0.242 102 I C 2.563 178.459 176.117 -0.368 0.000 1.091 102 I CA 1.622 62.732 61.300 -0.317 0.000 1.368 102 I CB -0.399 37.354 38.000 -0.411 0.000 1.058 102 I HN 0.222 nan 8.210 nan 0.000 0.410 103 K N 0.713 120.912 120.400 -0.335 0.000 2.147 103 K HA -0.116 4.204 4.320 0.000 0.000 0.205 103 K C 2.031 178.550 176.600 -0.135 0.000 1.049 103 K CA 1.445 57.603 56.287 -0.215 0.000 0.936 103 K CB -0.170 32.274 32.500 -0.092 0.000 0.722 103 K HN 0.322 nan 8.250 nan 0.000 0.446 104 A N 0.797 123.531 122.820 -0.143 0.000 2.169 104 A HA -0.013 4.307 4.320 0.000 0.000 0.212 104 A C 0.713 178.236 177.584 -0.101 0.000 1.153 104 A CA 0.845 52.818 52.037 -0.107 0.000 0.756 104 A CB -0.036 18.896 19.000 -0.113 0.000 0.813 104 A HN 0.256 nan 8.150 nan 0.000 0.471 105 N N -0.379 118.246 118.700 -0.125 0.000 2.338 105 N HA 0.333 5.073 4.740 0.000 0.000 0.251 105 N C -0.111 175.363 175.510 -0.061 0.000 1.199 105 N CA -0.101 52.897 53.050 -0.087 0.000 0.879 105 N CB 0.538 38.968 38.487 -0.096 0.000 1.159 105 N HN 0.699 nan 8.380 nan 0.000 0.514 106 I N 0.000 120.531 120.570 -0.065 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 106 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494