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 1axa_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGSDD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 1.911 121.732 119.800 0.034 0.000 2.294 2 Q HA 0.534 4.874 4.340 0.000 0.000 0.257 2 Q C -0.803 175.219 176.000 0.037 0.000 0.955 2 Q CA -0.467 55.357 55.803 0.036 0.000 0.936 2 Q CB 0.580 29.341 28.738 0.039 0.000 1.188 2 Q HN 0.391 nan 8.270 nan 0.000 0.420 3 I N 4.100 124.690 120.570 0.032 0.000 2.378 3 I HA 0.259 4.429 4.170 0.000 0.000 0.291 3 I C 0.431 176.570 176.117 0.038 0.000 0.992 3 I CA -0.831 60.488 61.300 0.033 0.000 1.154 3 I CB 1.693 39.702 38.000 0.015 0.000 1.315 3 I HN 0.669 nan 8.210 nan 0.000 0.448 4 T N 3.751 118.346 114.554 0.069 0.000 2.922 4 T HA 0.475 4.825 4.350 0.000 0.000 0.285 4 T C 0.540 175.253 174.700 0.022 0.000 1.005 4 T CA -0.739 61.411 62.100 0.083 0.000 1.061 4 T CB 1.536 70.557 68.868 0.255 0.000 1.007 4 T HN 0.484 nan 8.240 nan 0.000 0.502 5 L N 1.002 122.149 121.223 -0.125 0.000 2.685 5 L HA 0.265 4.605 4.340 0.000 0.000 0.233 5 L C 1.057 177.768 176.870 -0.266 0.000 1.173 5 L CA -0.421 54.303 54.840 -0.194 0.000 0.961 5 L CB -0.458 41.457 42.059 -0.241 0.000 1.217 5 L HN 0.776 nan 8.230 nan 0.000 0.478 6 W N 0.529 121.823 121.300 -0.009 0.000 2.436 6 W HA -0.065 4.595 4.660 -0.000 0.000 0.284 6 W C 1.046 177.558 176.519 -0.011 0.000 1.225 6 W CA 0.074 57.413 57.345 -0.010 0.000 1.271 6 W CB 0.004 29.460 29.460 -0.007 0.000 1.114 6 W HN 0.196 nan 8.180 nan 0.000 0.559 7 Q N -0.671 119.236 119.800 0.179 0.000 2.378 7 Q HA 0.415 4.755 4.340 0.000 0.000 0.276 7 Q C -0.239 175.784 176.000 0.038 0.000 1.083 7 Q CA -1.029 54.834 55.803 0.099 0.000 0.856 7 Q CB 0.876 29.665 28.738 0.085 0.000 1.383 7 Q HN -0.143 nan 8.270 nan 0.000 0.458 8 R N 1.841 122.353 120.500 0.019 0.000 2.538 8 R HA 0.097 4.437 4.340 0.000 0.000 0.282 8 R C -1.968 174.332 176.300 -0.000 0.000 1.009 8 R CA -1.047 55.051 56.100 -0.002 0.000 1.063 8 R CB -0.063 30.234 30.300 -0.004 0.000 0.945 8 R HN 0.399 nan 8.270 nan 0.000 0.414 9 P HA 0.126 nan 4.420 nan 0.000 0.256 9 P C -0.747 176.543 177.300 -0.017 0.000 1.689 9 P CA 0.156 63.249 63.100 -0.012 0.000 1.124 9 P CB 0.264 31.953 31.700 -0.019 0.000 1.766 10 L N 3.052 124.268 121.223 -0.012 0.000 2.322 10 L HA 0.628 4.968 4.340 0.000 0.000 0.279 10 L C 0.272 177.130 176.870 -0.021 0.000 1.036 10 L CA -0.929 53.901 54.840 -0.016 0.000 0.807 10 L CB 2.113 44.165 42.059 -0.011 0.000 1.226 10 L HN 0.063 nan 8.230 nan 0.000 0.433 11 V N 1.411 121.309 119.914 -0.028 0.000 3.078 11 V HA 0.394 4.515 4.120 0.000 0.000 0.311 11 V C -0.392 175.682 176.094 -0.034 0.000 1.138 11 V CA -0.384 61.894 62.300 -0.036 0.000 1.007 11 V CB 2.846 34.637 31.823 -0.054 0.000 1.045 11 V HN 0.785 nan 8.190 nan 0.000 0.432 12 T N 5.373 119.907 114.554 -0.033 0.000 2.799 12 T HA 0.630 4.980 4.350 0.000 0.000 0.286 12 T C -0.495 174.186 174.700 -0.031 0.000 0.973 12 T CA -0.334 61.750 62.100 -0.027 0.000 1.035 12 T CB 0.130 68.987 68.868 -0.018 0.000 0.932 12 T HN 0.628 nan 8.240 nan 0.000 0.469 13 I N 1.584 122.137 120.570 -0.028 0.000 2.740 13 I HA 0.719 4.889 4.170 0.000 0.000 0.303 13 I C -0.901 175.202 176.117 -0.022 0.000 1.044 13 I CA -1.243 60.041 61.300 -0.027 0.000 1.064 13 I CB 2.301 40.282 38.000 -0.031 0.000 1.249 13 I HN 0.511 nan 8.210 nan 0.000 0.433 14 K N 5.404 125.793 120.400 -0.018 0.000 2.413 14 K HA 0.680 5.000 4.320 0.000 0.000 0.257 14 K C -1.852 174.736 176.600 -0.020 0.000 0.946 14 K CA -0.645 55.632 56.287 -0.017 0.000 0.823 14 K CB 2.187 34.682 32.500 -0.008 0.000 1.109 14 K HN 0.817 nan 8.250 nan 0.000 0.427 15 I N 2.684 123.236 120.570 -0.030 0.000 2.571 15 I HA 0.376 4.546 4.170 0.000 0.000 0.289 15 I C 0.265 176.352 176.117 -0.049 0.000 1.115 15 I CA 0.131 61.407 61.300 -0.040 0.000 1.045 15 I CB 1.757 39.726 38.000 -0.052 0.000 1.238 15 I HN 0.848 nan 8.210 nan 0.000 0.424 16 G N 4.737 113.509 108.800 -0.046 0.000 2.305 16 G HA2 -0.080 3.880 3.960 0.000 0.000 0.287 16 G HA3 -0.080 3.880 3.960 0.000 0.000 0.287 16 G C 1.076 175.955 174.900 -0.035 0.000 1.036 16 G CA 0.544 45.615 45.100 -0.047 0.000 0.887 16 G HN 2.170 nan 8.290 nan 0.000 0.505 17 G N -2.075 106.710 108.800 -0.024 0.000 2.184 17 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 17 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 17 G C 0.272 175.160 174.900 -0.020 0.000 0.975 17 G CA 1.232 46.321 45.100 -0.018 0.000 0.642 17 G HN 1.258 nan 8.290 nan 0.000 0.536 18 Q N -0.356 119.427 119.800 -0.028 0.000 2.309 18 Q HA 0.726 5.066 4.340 0.000 0.000 0.264 18 Q C 0.012 175.996 176.000 -0.026 0.000 1.008 18 Q CA -0.775 55.011 55.803 -0.028 0.000 0.853 18 Q CB 1.927 30.643 28.738 -0.036 0.000 1.314 18 Q HN 0.352 nan 8.270 nan 0.000 0.448 19 L N 1.904 123.114 121.223 -0.022 0.000 2.307 19 L HA 0.582 4.922 4.340 0.000 0.000 0.282 19 L C -0.218 176.639 176.870 -0.023 0.000 1.051 19 L CA -0.415 54.413 54.840 -0.020 0.000 0.804 19 L CB 0.900 42.950 42.059 -0.015 0.000 1.197 19 L HN 0.493 nan 8.230 nan 0.000 0.431 20 K N 1.326 121.712 120.400 -0.024 0.000 2.499 20 K HA 0.513 4.833 4.320 0.000 0.000 0.277 20 K C -1.361 175.225 176.600 -0.024 0.000 1.025 20 K CA -0.854 55.418 56.287 -0.026 0.000 0.900 20 K CB 2.466 34.947 32.500 -0.032 0.000 1.494 20 K HN 0.452 nan 8.250 nan 0.000 0.442 21 E N 0.078 120.264 120.200 -0.024 0.000 2.221 21 E HA 0.750 5.100 4.350 0.000 0.000 0.268 21 E C -1.427 175.158 176.600 -0.026 0.000 0.933 21 E CA -0.958 55.428 56.400 -0.023 0.000 0.809 21 E CB 2.025 31.714 29.700 -0.019 0.000 1.190 21 E HN 0.532 nan 8.360 nan 0.000 0.406 22 A N 1.729 124.533 122.820 -0.027 0.000 2.594 22 A HA 0.525 4.846 4.320 0.000 0.000 0.295 22 A C -1.861 175.707 177.584 -0.028 0.000 1.071 22 A CA -0.699 51.321 52.037 -0.028 0.000 0.685 22 A CB 1.088 20.070 19.000 -0.031 0.000 1.285 22 A HN 0.467 nan 8.150 nan 0.000 0.405 23 L N 1.339 122.546 121.223 -0.027 0.000 2.276 23 L HA 0.571 4.911 4.340 0.000 0.000 0.286 23 L C -0.919 175.934 176.870 -0.029 0.000 1.061 23 L CA -0.524 54.300 54.840 -0.026 0.000 0.807 23 L CB 0.848 42.892 42.059 -0.026 0.000 1.177 23 L HN 0.581 nan 8.230 nan 0.000 0.429 24 L N 5.143 126.348 121.223 -0.030 0.000 2.485 24 L HA 0.253 4.594 4.340 0.000 0.000 0.279 24 L C -0.423 176.430 176.870 -0.029 0.000 1.124 24 L CA 0.503 55.325 54.840 -0.030 0.000 0.888 24 L CB -0.146 41.894 42.059 -0.031 0.000 1.217 24 L HN 0.561 nan 8.230 nan 0.000 0.464 25 D N 1.087 121.471 120.400 -0.027 0.000 2.471 25 D HA 0.219 4.860 4.640 0.000 0.000 0.245 25 D C 1.124 177.409 176.300 -0.025 0.000 1.116 25 D CA -0.146 53.837 54.000 -0.029 0.000 0.853 25 D CB 1.368 42.151 40.800 -0.030 0.000 1.123 25 D HN 0.601 nan 8.370 nan 0.000 0.540 26 T N -0.134 114.405 114.554 -0.026 0.000 2.995 26 T HA 0.039 4.390 4.350 0.000 0.000 0.269 26 T C 1.724 176.410 174.700 -0.024 0.000 1.091 26 T CA 0.572 62.659 62.100 -0.021 0.000 1.128 26 T CB 0.041 68.897 68.868 -0.020 0.000 0.891 26 T HN 0.328 nan 8.240 nan 0.000 0.492 27 G N 0.622 109.403 108.800 -0.031 0.000 2.920 27 G HA2 0.249 4.210 3.960 0.000 0.000 0.208 27 G HA3 0.249 4.210 3.960 0.000 0.000 0.208 27 G C 0.343 175.223 174.900 -0.033 0.000 1.159 27 G CA -0.078 45.002 45.100 -0.033 0.000 0.784 27 G HN 0.576 nan 8.290 nan 0.000 0.535 28 S N -0.228 115.454 115.700 -0.029 0.000 2.478 28 S HA 0.361 4.831 4.470 0.000 0.000 0.312 28 S C 0.501 175.089 174.600 -0.019 0.000 1.094 28 S CA -0.715 57.468 58.200 -0.028 0.000 1.081 28 S CB 1.343 64.526 63.200 -0.027 0.000 1.007 28 S HN 0.082 nan 8.310 nan 0.000 0.475 29 D N 2.618 123.007 120.400 -0.018 0.000 2.149 29 D HA 0.051 4.691 4.640 0.000 0.000 0.201 29 D C 0.118 176.416 176.300 -0.003 0.000 0.972 29 D CA 1.242 55.236 54.000 -0.009 0.000 0.835 29 D CB 0.112 40.908 40.800 -0.007 0.000 0.966 29 D HN 0.608 nan 8.370 nan 0.000 0.476 30 D N -0.388 120.009 120.400 -0.005 0.000 2.449 30 D HA 0.275 4.916 4.640 0.000 0.000 0.250 30 D C -0.287 176.013 176.300 -0.001 0.000 1.050 30 D CA -0.238 53.764 54.000 0.003 0.000 1.024 30 D CB 1.492 42.296 40.800 0.007 0.000 1.218 30 D HN -0.258 nan 8.370 nan 0.000 0.566 31 T N 0.481 115.039 114.554 0.006 0.000 2.758 31 T HA 0.399 4.749 4.350 0.000 0.000 0.285 31 T C -0.538 174.164 174.700 0.003 0.000 0.981 31 T CA -0.542 61.558 62.100 0.001 0.000 0.965 31 T CB 1.011 69.881 68.868 0.003 0.000 0.927 31 T HN 0.140 nan 8.240 nan 0.000 0.448 32 V N 6.766 126.676 119.914 -0.007 0.000 2.483 32 V HA 0.674 4.794 4.120 0.000 0.000 0.297 32 V C -1.293 174.790 176.094 -0.019 0.000 1.027 32 V CA -0.803 61.492 62.300 -0.007 0.000 0.855 32 V CB 0.784 32.604 31.823 -0.005 0.000 0.995 32 V HN 0.778 nan 8.190 nan 0.000 0.424 33 L N 6.070 127.279 121.223 -0.024 0.000 2.334 33 L HA 0.623 4.963 4.340 0.000 0.000 0.273 33 L C 0.446 177.291 176.870 -0.042 0.000 1.013 33 L CA -0.810 54.007 54.840 -0.038 0.000 0.816 33 L CB 1.838 43.863 42.059 -0.057 0.000 1.278 33 L HN 0.805 nan 8.230 nan 0.000 0.431 34 E N 1.120 121.295 120.200 -0.041 0.000 2.436 34 E HA -0.035 4.315 4.350 0.000 0.000 0.262 34 E C -0.470 176.097 176.600 -0.054 0.000 1.063 34 E CA -0.530 55.846 56.400 -0.041 0.000 0.944 34 E CB 0.736 30.415 29.700 -0.035 0.000 0.950 34 E HN 0.506 nan 8.360 nan 0.000 0.444 35 E N 1.655 121.823 120.200 -0.053 0.000 2.568 35 E HA -0.030 4.320 4.350 0.000 0.000 0.262 35 E C -0.163 176.392 176.600 -0.075 0.000 0.961 35 E CA 1.071 57.430 56.400 -0.068 0.000 0.945 35 E CB 0.258 29.922 29.700 -0.061 0.000 0.924 35 E HN 0.497 nan 8.360 nan 0.000 0.467 36 M N 0.007 119.547 119.600 -0.101 0.000 2.880 36 M HA 0.412 4.892 4.480 0.000 0.000 0.269 36 M C -1.108 175.118 176.300 -0.122 0.000 1.248 36 M CA -0.997 54.241 55.300 -0.103 0.000 0.821 36 M CB 1.605 34.137 32.600 -0.113 0.000 1.650 36 M HN 0.146 nan 8.290 nan 0.000 0.479 37 S N 1.922 117.561 115.700 -0.101 0.000 2.701 37 S HA 0.599 5.069 4.470 0.000 0.000 0.317 37 S C -0.665 173.861 174.600 -0.123 0.000 1.149 37 S CA -0.576 57.572 58.200 -0.087 0.000 1.052 37 S CB -0.528 62.640 63.200 -0.053 0.000 1.257 37 S HN 0.422 nan 8.310 nan 0.000 0.532 38 L N 3.964 125.083 121.223 -0.174 0.000 2.341 38 L HA 0.833 5.173 4.340 0.000 0.000 0.267 38 L C -2.306 174.523 176.870 -0.067 0.000 1.009 38 L CA -1.775 52.911 54.840 -0.257 0.000 0.819 38 L CB 1.337 42.966 42.059 -0.718 0.000 1.323 38 L HN 0.399 nan 8.230 nan 0.000 0.425 39 P HA 0.842 nan 4.420 nan 0.000 0.307 39 P C -0.789 176.660 177.300 0.248 0.000 1.385 39 P CA -0.447 62.737 63.100 0.140 0.000 1.108 39 P CB 2.531 34.276 31.700 0.076 0.000 1.505 40 G N 0.933 109.893 108.800 0.266 0.000 2.396 40 G HA2 -0.056 3.904 3.960 0.000 0.000 0.254 40 G HA3 -0.056 3.904 3.960 0.000 0.000 0.254 40 G C -0.979 174.084 174.900 0.271 0.000 1.248 40 G CA -0.889 44.352 45.100 0.235 0.000 1.033 40 G HN 0.723 nan 8.290 nan 0.000 0.502 41 R N -0.416 120.176 120.500 0.153 0.000 2.553 41 R HA 0.763 5.103 4.340 0.000 0.000 0.263 41 R C -0.097 176.174 176.300 -0.048 0.000 1.066 41 R CA 0.067 56.189 56.100 0.037 0.000 1.135 41 R CB 0.767 31.021 30.300 -0.076 0.000 1.148 41 R HN 0.826 nan 8.270 nan 0.000 0.558 42 W N -0.189 120.900 121.300 -0.352 0.000 3.217 42 W HA 0.504 5.164 4.660 0.001 0.000 0.323 42 W C -1.531 174.821 176.519 -0.279 0.000 1.216 42 W CA -0.886 56.136 57.345 -0.539 0.000 1.194 42 W CB 0.668 29.540 29.460 -0.980 0.000 1.397 42 W HN 0.291 nan 8.180 nan 0.000 0.537 43 K N 2.645 123.062 120.400 0.027 0.000 2.207 43 K HA 0.478 4.798 4.320 0.000 0.000 0.255 43 K C -2.359 174.352 176.600 0.185 0.000 0.941 43 K CA -1.733 54.551 56.287 -0.004 0.000 0.825 43 K CB 2.611 35.104 32.500 -0.012 0.000 1.119 43 K HN 0.016 nan 8.250 nan 0.000 0.430 44 P HA 0.192 nan 4.420 nan 0.000 0.279 44 P C -1.082 176.294 177.300 0.127 0.000 1.239 44 P CA -0.222 63.013 63.100 0.224 0.000 0.789 44 P CB 1.046 32.845 31.700 0.166 0.000 0.933 45 K N 1.779 122.253 120.400 0.122 0.000 2.548 45 K HA 0.633 4.954 4.320 0.000 0.000 0.282 45 K C -1.327 175.334 176.600 0.101 0.000 1.006 45 K CA -0.865 55.479 56.287 0.095 0.000 0.892 45 K CB 1.790 34.341 32.500 0.085 0.000 1.499 45 K HN 0.380 nan 8.250 nan 0.000 0.433 46 M N 3.482 123.150 119.600 0.114 0.000 2.327 46 M HA 0.486 4.966 4.480 0.000 0.000 0.298 46 M C -0.637 175.768 176.300 0.175 0.000 1.065 46 M CA -0.759 54.638 55.300 0.161 0.000 0.916 46 M CB 1.861 34.583 32.600 0.203 0.000 1.630 46 M HN 0.475 nan 8.290 nan 0.000 0.442 47 I N -0.975 119.674 120.570 0.131 0.000 3.002 47 I HA 1.058 5.228 4.170 0.000 0.000 0.310 47 I C -0.336 175.659 176.117 -0.203 0.000 1.087 47 I CA -0.958 60.346 61.300 0.007 0.000 1.017 47 I CB 2.169 40.155 38.000 -0.022 0.000 1.226 47 I HN 0.678 nan 8.210 nan 0.000 0.443 48 G N 0.565 109.111 108.800 -0.423 0.000 2.481 48 G HA2 0.757 4.717 3.960 0.000 0.000 0.315 48 G HA3 0.757 4.717 3.960 0.000 0.000 0.315 48 G C -0.786 173.867 174.900 -0.412 0.000 1.231 48 G CA -0.562 44.052 45.100 -0.809 0.000 0.968 48 G HN 1.113 nan 8.290 nan 0.000 0.482 49 G N -0.531 108.060 108.800 -0.347 0.000 3.058 49 G HA2 0.428 4.388 3.960 0.000 0.000 0.282 49 G HA3 0.428 4.388 3.960 0.000 0.000 0.282 49 G C 0.621 175.430 174.900 -0.152 0.000 1.248 49 G CA -0.485 44.500 45.100 -0.192 0.000 0.822 49 G HN 0.530 nan 8.290 nan 0.000 0.579 50 I N 0.463 120.977 120.570 -0.093 0.000 2.226 50 I HA 0.015 4.186 4.170 0.000 0.000 0.245 50 I C 2.463 178.555 176.117 -0.042 0.000 1.100 50 I CA 2.068 63.331 61.300 -0.062 0.000 1.374 50 I CB 0.156 38.129 38.000 -0.046 0.000 1.057 50 I HN 0.499 nan 8.210 nan 0.000 0.413 51 G N -0.767 108.014 108.800 -0.033 0.000 3.189 51 G HA2 0.507 4.467 3.960 0.000 0.000 0.225 51 G HA3 0.507 4.467 3.960 0.000 0.000 0.225 51 G C 0.452 175.362 174.900 0.017 0.000 1.159 51 G CA 0.481 45.578 45.100 -0.006 0.000 0.763 51 G HN 0.652 nan 8.290 nan 0.000 0.549 52 G N -0.667 108.130 108.800 -0.004 0.000 2.291 52 G HA2 0.225 4.185 3.960 0.000 0.000 0.249 52 G HA3 0.225 4.185 3.960 0.000 0.000 0.249 52 G C -1.433 173.470 174.900 0.005 0.000 1.340 52 G CA -1.094 44.054 45.100 0.080 0.000 1.017 52 G HN 0.101 nan 8.290 nan 0.000 0.470 53 F N 0.965 120.917 119.950 0.003 0.000 2.450 53 F HA 0.792 5.319 4.527 -0.000 0.000 0.332 53 F C 0.896 176.700 175.800 0.006 0.000 1.093 53 F CA -0.565 57.439 58.000 0.005 0.000 1.003 53 F CB 1.814 40.818 39.000 0.007 0.000 1.151 53 F HN 0.603 nan 8.300 nan 0.000 0.474 54 I N -0.438 120.229 120.570 0.162 0.000 2.892 54 I HA 0.640 4.810 4.170 0.000 0.000 0.306 54 I C -1.081 175.102 176.117 0.108 0.000 1.078 54 I CA -1.197 60.163 61.300 0.101 0.000 1.032 54 I CB 2.142 40.169 38.000 0.046 0.000 1.229 54 I HN 0.452 nan 8.210 nan 0.000 0.435 55 K N 3.811 124.259 120.400 0.080 0.000 2.183 55 K HA 0.711 5.031 4.320 0.000 0.000 0.274 55 K C -0.780 175.854 176.600 0.057 0.000 1.009 55 K CA -0.604 55.730 56.287 0.078 0.000 0.888 55 K CB 1.453 33.997 32.500 0.073 0.000 1.078 55 K HN 0.686 nan 8.250 nan 0.000 0.459 56 V N 0.624 120.578 119.914 0.066 0.000 3.164 56 V HA 0.669 4.790 4.120 0.000 0.000 0.313 56 V C -0.920 175.213 176.094 0.066 0.000 1.188 56 V CA -1.252 61.076 62.300 0.046 0.000 1.058 56 V CB 1.781 33.633 31.823 0.048 0.000 1.110 56 V HN 0.757 nan 8.190 nan 0.000 0.453 57 R N 1.043 121.561 120.500 0.031 0.000 2.437 57 R HA 0.523 4.863 4.340 0.000 0.000 0.310 57 R C -1.006 175.362 176.300 0.113 0.000 0.955 57 R CA -0.466 55.662 56.100 0.048 0.000 0.851 57 R CB 2.160 32.258 30.300 -0.337 0.000 1.161 57 R HN 0.894 nan 8.270 nan 0.000 0.446 58 Q N 3.082 122.958 119.800 0.126 0.000 2.278 58 Q HA 0.254 4.594 4.340 0.000 0.000 0.257 58 Q C -1.475 174.541 176.000 0.026 0.000 0.928 58 Q CA -0.481 55.390 55.803 0.113 0.000 0.932 58 Q CB 0.850 29.642 28.738 0.089 0.000 1.221 58 Q HN 0.526 nan 8.270 nan 0.000 0.434 59 Y N 2.560 122.927 120.300 0.112 0.000 2.328 59 Y HA 0.322 4.872 4.550 0.000 0.000 0.336 59 Y C -0.357 175.584 175.900 0.070 0.000 0.960 59 Y CA -0.773 57.392 58.100 0.108 0.000 1.134 59 Y CB 1.583 40.085 38.460 0.071 0.000 1.166 59 Y HN 0.597 nan 8.280 nan 0.000 0.464 60 D N 3.289 123.803 120.400 0.191 0.000 2.268 60 D HA 0.173 4.813 4.640 0.000 0.000 0.249 60 D C -0.381 175.991 176.300 0.119 0.000 1.008 60 D CA -0.210 53.865 54.000 0.125 0.000 0.939 60 D CB 1.344 42.190 40.800 0.077 0.000 1.170 60 D HN 0.512 nan 8.370 nan 0.000 0.468 61 Q N -0.097 119.754 119.800 0.084 0.000 2.463 61 Q HA -0.174 4.166 4.340 0.000 0.000 0.299 61 Q C -0.345 175.696 176.000 0.068 0.000 1.353 61 Q CA 0.700 56.543 55.803 0.067 0.000 0.828 61 Q CB -1.990 26.780 28.738 0.054 0.000 1.157 61 Q HN 0.484 nan 8.270 nan 0.000 0.436 62 I N 1.121 121.731 120.570 0.067 0.000 2.342 62 I HA 0.257 4.427 4.170 0.000 0.000 0.291 62 I C 0.787 176.918 176.117 0.023 0.000 1.010 62 I CA -1.093 60.233 61.300 0.043 0.000 1.308 62 I CB 1.050 39.070 38.000 0.032 0.000 1.400 62 I HN 0.240 nan 8.210 nan 0.000 0.488 63 L N 8.554 129.786 121.223 0.015 0.000 2.331 63 L HA 0.533 4.873 4.340 0.000 0.000 0.278 63 L C -0.564 176.308 176.870 0.002 0.000 1.106 63 L CA 0.268 55.116 54.840 0.012 0.000 0.824 63 L CB 0.913 42.979 42.059 0.012 0.000 1.142 63 L HN 0.561 nan 8.230 nan 0.000 0.443 64 I N 3.663 124.237 120.570 0.007 0.000 2.619 64 I HA 0.432 4.602 4.170 0.000 0.000 0.292 64 I C -1.248 174.875 176.117 0.011 0.000 1.100 64 I CA -0.515 60.785 61.300 0.000 0.000 1.043 64 I CB 1.935 39.932 38.000 -0.006 0.000 1.239 64 I HN 0.790 nan 8.210 nan 0.000 0.420 65 E N 7.115 127.319 120.200 0.008 0.000 2.113 65 E HA 0.548 4.899 4.350 0.000 0.000 0.273 65 E C -1.566 175.037 176.600 0.004 0.000 0.924 65 E CA -0.544 55.869 56.400 0.021 0.000 0.764 65 E CB 1.277 30.991 29.700 0.023 0.000 1.104 65 E HN 0.532 nan 8.360 nan 0.000 0.406 66 I N 4.414 124.983 120.570 -0.001 0.000 2.410 66 I HA 0.208 4.378 4.170 0.000 0.000 0.286 66 I C -0.289 175.736 176.117 -0.154 0.000 1.009 66 I CA -0.582 60.676 61.300 -0.071 0.000 1.111 66 I CB 1.630 39.576 38.000 -0.090 0.000 1.262 66 I HN 0.728 nan 8.210 nan 0.000 0.443 67 C N 6.100 125.328 119.300 -0.120 0.000 4.028 67 C HA -0.152 4.309 4.460 0.000 0.000 0.300 67 C C 1.660 176.661 174.990 0.018 0.000 1.399 67 C CA 0.856 59.800 59.018 -0.123 0.000 2.051 67 C CB -2.350 25.252 27.740 -0.231 0.000 1.318 67 C HN 1.343 nan 8.230 nan 0.000 0.696 68 G N 0.131 108.982 108.800 0.085 0.000 2.168 68 G HA2 -0.254 3.707 3.960 0.000 0.000 0.263 68 G HA3 -0.254 3.707 3.960 0.000 0.000 0.263 68 G C -0.290 174.775 174.900 0.276 0.000 0.977 68 G CA 0.921 46.118 45.100 0.163 0.000 0.659 68 G HN 1.021 nan 8.290 nan 0.000 0.533 69 H N 0.375 119.445 119.070 0.000 0.000 2.481 69 H HA 0.562 5.118 4.556 0.001 0.000 0.333 69 H C 0.378 175.706 175.328 0.001 0.000 1.066 69 H CA -0.918 55.131 56.048 0.001 0.000 1.209 69 H CB 1.022 30.785 29.762 0.002 0.000 1.445 69 H HN 0.322 nan 8.280 nan 0.000 0.488 70 K N 1.654 122.122 120.400 0.113 0.000 2.218 70 K HA 0.746 5.066 4.320 0.000 0.000 0.276 70 K C -0.348 176.290 176.600 0.062 0.000 1.022 70 K CA -0.677 55.650 56.287 0.066 0.000 0.946 70 K CB 1.394 33.917 32.500 0.038 0.000 1.000 70 K HN 0.669 nan 8.250 nan 0.000 0.468 71 A N 3.053 125.900 122.820 0.045 0.000 2.572 71 A HA 0.661 4.981 4.320 0.000 0.000 0.295 71 A C -1.168 176.433 177.584 0.029 0.000 1.072 71 A CA -0.815 51.245 52.037 0.038 0.000 0.691 71 A CB 1.115 20.138 19.000 0.039 0.000 1.291 71 A HN 0.665 nan 8.150 nan 0.000 0.404 72 I N 1.052 121.639 120.570 0.028 0.000 2.465 72 I HA 0.709 4.879 4.170 0.000 0.000 0.291 72 I C 0.524 176.659 176.117 0.030 0.000 1.014 72 I CA -0.194 61.123 61.300 0.028 0.000 1.093 72 I CB 2.264 40.280 38.000 0.027 0.000 1.267 72 I HN 1.010 nan 8.210 nan 0.000 0.431 73 G N 3.152 111.973 108.800 0.035 0.000 2.430 73 G HA2 0.311 4.271 3.960 0.000 0.000 0.300 73 G HA3 0.311 4.271 3.960 0.000 0.000 0.300 73 G C -1.356 173.576 174.900 0.052 0.000 1.330 73 G CA -0.522 44.601 45.100 0.039 0.000 0.813 73 G HN 0.344 nan 8.290 nan 0.000 0.487 74 T N 0.131 114.718 114.554 0.055 0.000 2.869 74 T HA 0.552 4.903 4.350 0.000 0.000 0.295 74 T C -0.317 174.425 174.700 0.071 0.000 0.987 74 T CA -0.082 62.064 62.100 0.076 0.000 1.109 74 T CB 1.466 70.373 68.868 0.065 0.000 0.932 74 T HN 0.560 nan 8.240 nan 0.000 0.518 75 V N 4.530 124.505 119.914 0.100 0.000 2.638 75 V HA 0.456 4.577 4.120 0.000 0.000 0.306 75 V C -0.571 175.602 176.094 0.131 0.000 1.052 75 V CA -0.891 61.455 62.300 0.078 0.000 0.885 75 V CB 1.894 33.737 31.823 0.034 0.000 0.999 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 5.196 126.471 121.223 0.087 0.000 2.296 76 L HA 0.700 5.040 4.340 0.000 0.000 0.286 76 L C -0.694 176.211 176.870 0.059 0.000 1.023 76 L CA -0.787 54.110 54.840 0.095 0.000 0.812 76 L CB 1.801 43.896 42.059 0.060 0.000 1.223 76 L HN 0.305 nan 8.230 nan 0.000 0.421 77 V N 2.266 122.226 119.914 0.076 0.000 2.495 77 V HA 0.942 5.063 4.120 0.000 0.000 0.298 77 V C 0.388 176.472 176.094 -0.016 0.000 1.031 77 V CA -0.148 62.155 62.300 0.006 0.000 0.871 77 V CB 1.462 33.269 31.823 -0.026 0.000 0.988 77 V HN 1.013 nan 8.190 nan 0.000 0.432 78 G N 5.021 113.804 108.800 -0.028 0.000 2.428 78 G HA2 0.417 4.378 3.960 0.000 0.000 0.305 78 G HA3 0.417 4.378 3.960 0.000 0.000 0.305 78 G C -3.068 171.818 174.900 -0.024 0.000 1.260 78 G CA -0.426 44.657 45.100 -0.027 0.000 0.853 78 G HN 0.386 nan 8.290 nan 0.000 0.480 79 P HA 0.200 nan 4.420 nan 0.000 0.226 79 P C 0.402 177.696 177.300 -0.011 0.000 1.758 79 P CA 0.211 63.304 63.100 -0.012 0.000 0.896 79 P CB -0.145 31.552 31.700 -0.004 0.000 1.784 80 T N 1.398 115.943 114.554 -0.016 0.000 2.899 80 T HA 0.228 4.579 4.350 0.000 0.000 0.295 80 T C -1.154 173.535 174.700 -0.018 0.000 1.033 80 T CA -1.475 60.614 62.100 -0.017 0.000 1.084 80 T CB 0.411 69.267 68.868 -0.020 0.000 0.979 80 T HN 0.019 nan 8.240 nan 0.000 0.532 81 P HA 0.188 nan 4.420 nan 0.000 0.224 81 P C -0.384 176.905 177.300 -0.018 0.000 1.157 81 P CA 0.339 63.429 63.100 -0.016 0.000 0.799 81 P CB 0.210 31.901 31.700 -0.016 0.000 0.809 82 V N 0.319 120.221 119.914 -0.021 0.000 2.925 82 V HA 0.270 4.391 4.120 0.000 0.000 0.311 82 V C -0.279 175.800 176.094 -0.024 0.000 1.104 82 V CA -1.132 61.155 62.300 -0.022 0.000 0.954 82 V CB 2.057 33.867 31.823 -0.021 0.000 1.022 82 V HN -0.105 nan 8.190 nan 0.000 0.427 83 N N 3.151 121.836 118.700 -0.026 0.000 2.468 83 N HA 0.414 5.154 4.740 0.000 0.000 0.265 83 N C -0.784 174.710 175.510 -0.026 0.000 1.199 83 N CA 0.250 53.283 53.050 -0.028 0.000 0.928 83 N CB 1.152 39.621 38.487 -0.030 0.000 1.059 83 N HN 0.562 nan 8.380 nan 0.000 0.467 84 I N 2.981 123.536 120.570 -0.025 0.000 2.465 84 I HA 0.304 4.474 4.170 0.000 0.000 0.291 84 I C -0.267 175.836 176.117 -0.023 0.000 1.014 84 I CA -0.777 60.508 61.300 -0.025 0.000 1.093 84 I CB 1.739 39.724 38.000 -0.024 0.000 1.267 84 I HN 0.155 nan 8.210 nan 0.000 0.431 85 I N 5.237 125.793 120.570 -0.024 0.000 2.312 85 I HA 0.415 4.585 4.170 0.000 0.000 0.290 85 I C 0.743 176.849 176.117 -0.018 0.000 1.008 85 I CA 0.017 61.304 61.300 -0.021 0.000 1.226 85 I CB 0.758 38.743 38.000 -0.026 0.000 1.371 85 I HN 0.632 nan 8.210 nan 0.000 0.468 86 G N 5.630 114.423 108.800 -0.013 0.000 2.753 86 G HA2 0.410 4.371 3.960 0.000 0.000 0.285 86 G HA3 0.410 4.371 3.960 0.000 0.000 0.285 86 G C 0.879 175.775 174.900 -0.006 0.000 1.344 86 G CA -0.522 44.571 45.100 -0.011 0.000 1.050 86 G HN 0.548 nan 8.290 nan 0.000 0.532 87 R N 0.184 120.681 120.500 -0.004 0.000 2.139 87 R HA -0.165 4.175 4.340 0.000 0.000 0.243 87 R C 2.411 178.715 176.300 0.006 0.000 1.145 87 R CA 1.682 57.782 56.100 0.001 0.000 0.976 87 R CB -0.212 30.088 30.300 0.000 0.000 0.866 87 R HN 0.695 nan 8.270 nan 0.000 0.449 88 N N 1.060 119.764 118.700 0.007 0.000 2.223 88 N HA -0.190 4.551 4.740 0.000 0.000 0.185 88 N C 1.543 177.062 175.510 0.014 0.000 1.016 88 N CA 1.480 54.537 53.050 0.013 0.000 0.863 88 N CB -0.249 38.247 38.487 0.016 0.000 0.983 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.236 120.993 121.223 0.010 0.000 2.470 89 L HA 0.232 4.572 4.340 0.000 0.000 0.219 89 L C 2.386 179.263 176.870 0.011 0.000 1.071 89 L CA -0.023 54.824 54.840 0.012 0.000 0.850 89 L CB -0.107 41.956 42.059 0.007 0.000 1.040 89 L HN -0.019 nan 8.230 nan 0.000 0.475 90 L N 0.215 121.441 121.223 0.006 0.000 2.127 90 L HA -0.194 4.146 4.340 0.000 0.000 0.211 90 L C 2.753 179.633 176.870 0.016 0.000 1.089 90 L CA 1.932 56.776 54.840 0.005 0.000 0.757 90 L CB -0.995 41.064 42.059 -0.001 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.434 91 T N -3.577 110.987 114.554 0.017 0.000 2.821 91 T HA -0.203 4.147 4.350 0.000 0.000 0.267 91 T C 1.776 176.492 174.700 0.027 0.000 1.046 91 T CA 0.827 62.940 62.100 0.020 0.000 1.139 91 T CB -0.254 68.624 68.868 0.017 0.000 0.871 91 T HN 0.364 nan 8.240 nan 0.000 0.454 92 Q N 0.969 120.786 119.800 0.029 0.000 2.170 92 Q HA 0.037 4.377 4.340 0.000 0.000 0.203 92 Q C 2.299 178.333 176.000 0.056 0.000 0.976 92 Q CA 1.390 57.215 55.803 0.037 0.000 0.858 92 Q CB -0.422 28.337 28.738 0.035 0.000 0.907 92 Q HN 0.836 nan 8.270 nan 0.000 0.433 93 I N -3.839 116.773 120.570 0.070 0.000 3.812 93 I HA 0.346 4.516 4.170 0.000 0.000 0.320 93 I C 0.712 176.897 176.117 0.114 0.000 1.276 93 I CA 0.357 61.737 61.300 0.133 0.000 1.164 93 I CB -0.199 37.884 38.000 0.139 0.000 1.009 93 I HN 0.099 nan 8.210 nan 0.000 0.431 94 G N 2.084 110.922 108.800 0.064 0.000 2.295 94 G HA2 -0.321 3.639 3.960 0.000 0.000 0.287 94 G HA3 -0.321 3.639 3.960 0.000 0.000 0.287 94 G C 0.158 175.084 174.900 0.044 0.000 1.055 94 G CA 0.186 45.314 45.100 0.047 0.000 0.922 94 G HN 0.700 nan 8.290 nan 0.000 0.503 95 C N 2.001 121.322 119.300 0.036 0.000 2.499 95 C HA 0.845 5.305 4.460 0.000 0.000 0.386 95 C C 1.132 176.136 174.990 0.022 0.000 1.293 95 C CA 0.518 59.552 59.018 0.026 0.000 1.884 95 C CB -0.299 27.448 27.740 0.012 0.000 2.509 95 C HN 1.112 nan 8.230 nan 0.000 0.566 96 T N 4.745 119.314 114.554 0.024 0.000 2.924 96 T HA 0.640 4.991 4.350 0.000 0.000 0.291 96 T C -0.883 173.835 174.700 0.031 0.000 1.045 96 T CA -0.889 61.226 62.100 0.026 0.000 1.015 96 T CB 1.388 70.271 68.868 0.025 0.000 1.103 96 T HN 0.521 nan 8.240 nan 0.000 0.496 97 L N 3.086 124.334 121.223 0.042 0.000 2.287 97 L HA 0.592 4.932 4.340 0.000 0.000 0.287 97 L C -1.093 175.833 176.870 0.093 0.000 1.022 97 L CA -0.633 54.245 54.840 0.064 0.000 0.814 97 L CB 0.677 42.779 42.059 0.071 0.000 1.217 97 L HN 0.919 nan 8.230 nan 0.000 0.420 98 N N 4.386 123.151 118.700 0.108 0.000 2.352 98 N HA 0.639 5.379 4.740 0.000 0.000 0.291 98 N C -0.802 174.824 175.510 0.192 0.000 1.040 98 N CA -0.679 52.432 53.050 0.101 0.000 0.864 98 N CB 1.463 39.975 38.487 0.043 0.000 1.440 98 N HN 0.311 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574