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 3kfn_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.237 121.053 119.800 0.027 0.000 2.322 2 Q HA 0.632 4.973 4.340 0.001 0.000 0.265 2 Q C -1.034 174.988 176.000 0.035 0.000 0.985 2 Q CA -0.696 55.124 55.803 0.029 0.000 0.849 2 Q CB 1.083 29.843 28.738 0.037 0.000 1.274 2 Q HN 0.378 nan 8.270 nan 0.000 0.449 3 I N 4.053 124.640 120.570 0.028 0.000 2.389 3 I HA 0.286 4.457 4.170 0.001 0.000 0.288 3 I C 0.479 176.615 176.117 0.031 0.000 0.999 3 I CA -0.694 60.624 61.300 0.030 0.000 1.129 3 I CB 1.586 39.592 38.000 0.010 0.000 1.288 3 I HN 0.714 nan 8.210 nan 0.000 0.444 4 T N 3.277 117.871 114.554 0.066 0.000 2.862 4 T HA 0.579 4.930 4.350 0.001 0.000 0.276 4 T C 0.567 175.248 174.700 -0.033 0.000 0.974 4 T CA -0.667 61.465 62.100 0.053 0.000 0.966 4 T CB 1.901 70.925 68.868 0.260 0.000 1.072 4 T HN 0.506 nan 8.240 nan 0.000 0.538 5 L N -0.795 120.278 121.223 -0.250 0.000 2.906 5 L HA 0.316 4.656 4.340 0.001 0.000 0.255 5 L C 1.281 177.944 176.870 -0.345 0.000 1.166 5 L CA -0.511 54.158 54.840 -0.286 0.000 0.977 5 L CB -0.125 41.745 42.059 -0.315 0.000 1.313 5 L HN 0.744 nan 8.230 nan 0.000 0.549 6 W N 1.135 122.428 121.300 -0.012 0.000 2.342 6 W HA -0.087 4.571 4.660 -0.003 0.000 0.297 6 W C 1.161 177.673 176.519 -0.012 0.000 1.213 6 W CA 0.624 57.961 57.345 -0.012 0.000 1.251 6 W CB -0.079 29.375 29.460 -0.009 0.000 1.136 6 W HN -0.037 nan 8.180 nan 0.000 0.526 7 K N -0.224 120.273 120.400 0.161 0.000 2.306 7 K HA 0.410 4.731 4.320 0.001 0.000 0.236 7 K C 0.039 176.657 176.600 0.029 0.000 1.013 7 K CA -1.113 55.227 56.287 0.089 0.000 0.857 7 K CB 1.539 34.093 32.500 0.091 0.000 1.214 7 K HN -0.334 nan 8.250 nan 0.000 0.449 8 R N 1.751 122.259 120.500 0.015 0.000 2.640 8 R HA 0.034 4.374 4.340 0.001 0.000 0.270 8 R C -2.007 174.293 176.300 -0.001 0.000 1.024 8 R CA -1.069 55.027 56.100 -0.005 0.000 1.085 8 R CB -0.094 30.203 30.300 -0.005 0.000 0.963 8 R HN 0.294 nan 8.270 nan 0.000 0.426 9 P HA 0.095 nan 4.420 nan 0.000 0.238 9 P C -0.858 176.438 177.300 -0.006 0.000 1.794 9 P CA 0.204 63.299 63.100 -0.008 0.000 1.088 9 P CB 0.078 31.765 31.700 -0.021 0.000 1.923 10 L N 3.099 124.323 121.223 0.002 0.000 2.282 10 L HA 0.551 4.892 4.340 0.001 0.000 0.288 10 L C 0.776 177.649 176.870 0.005 0.000 1.033 10 L CA -0.948 53.893 54.840 0.001 0.000 0.807 10 L CB 1.752 43.813 42.059 0.003 0.000 1.209 10 L HN 0.088 nan 8.230 nan 0.000 0.423 11 V N -0.763 119.153 119.914 0.003 0.000 3.102 11 V HA 0.604 4.725 4.120 0.001 0.000 0.312 11 V C 0.014 176.112 176.094 0.007 0.000 1.135 11 V CA -0.661 61.644 62.300 0.008 0.000 1.022 11 V CB 1.888 33.715 31.823 0.007 0.000 1.056 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 4.449 119.009 114.554 0.011 0.000 2.851 12 T HA 0.597 4.947 4.350 0.001 0.000 0.298 12 T C 0.093 174.800 174.700 0.012 0.000 0.977 12 T CA 0.321 62.426 62.100 0.010 0.000 1.126 12 T CB 0.192 69.067 68.868 0.011 0.000 0.916 12 T HN 0.930 nan 8.240 nan 0.000 0.529 13 I N -0.239 120.335 120.570 0.006 0.000 3.023 13 I HA 0.822 4.992 4.170 0.001 0.000 0.312 13 I C -0.579 175.540 176.117 0.003 0.000 1.056 13 I CA -1.359 59.945 61.300 0.007 0.000 1.033 13 I CB 2.169 40.170 38.000 0.002 0.000 1.233 13 I HN 0.373 nan 8.210 nan 0.000 0.462 14 K N 3.817 124.218 120.400 0.003 0.000 2.443 14 K HA 0.706 5.027 4.320 0.001 0.000 0.252 14 K C -1.876 174.719 176.600 -0.009 0.000 0.933 14 K CA -0.727 55.558 56.287 -0.004 0.000 0.792 14 K CB 2.482 34.981 32.500 -0.001 0.000 1.185 14 K HN 0.831 nan 8.250 nan 0.000 0.425 15 I N 2.428 122.987 120.570 -0.018 0.000 2.644 15 I HA 0.396 4.566 4.170 0.001 0.000 0.291 15 I C 0.124 176.221 176.117 -0.033 0.000 1.180 15 I CA 0.005 61.289 61.300 -0.027 0.000 1.040 15 I CB 1.821 39.799 38.000 -0.037 0.000 1.255 15 I HN 0.862 nan 8.210 nan 0.000 0.422 16 G N 4.882 113.662 108.800 -0.032 0.000 2.356 16 G HA2 -0.123 3.837 3.960 0.001 0.000 0.296 16 G HA3 -0.123 3.837 3.960 0.001 0.000 0.296 16 G C 1.054 175.941 174.900 -0.023 0.000 1.022 16 G CA 0.548 45.629 45.100 -0.031 0.000 0.961 16 G HN 2.149 nan 8.290 nan 0.000 0.510 17 G N -1.900 106.890 108.800 -0.017 0.000 2.205 17 G HA2 -0.296 3.665 3.960 0.001 0.000 0.269 17 G HA3 -0.296 3.665 3.960 0.001 0.000 0.269 17 G C 0.333 175.225 174.900 -0.013 0.000 0.977 17 G CA 1.446 46.538 45.100 -0.013 0.000 0.652 17 G HN 1.230 nan 8.290 nan 0.000 0.539 18 Q N -0.377 119.412 119.800 -0.017 0.000 2.290 18 Q HA 0.695 5.035 4.340 0.001 0.000 0.259 18 Q C 0.493 176.484 176.000 -0.014 0.000 0.941 18 Q CA -0.556 55.237 55.803 -0.017 0.000 0.912 18 Q CB 1.657 30.381 28.738 -0.023 0.000 1.244 18 Q HN 0.369 nan 8.270 nan 0.000 0.441 19 L N 2.836 124.053 121.223 -0.010 0.000 2.349 19 L HA 0.406 4.746 4.340 0.001 0.000 0.275 19 L C -0.074 176.790 176.870 -0.010 0.000 1.115 19 L CA 0.021 54.856 54.840 -0.007 0.000 0.820 19 L CB 0.504 42.560 42.059 -0.004 0.000 1.135 19 L HN 0.502 nan 8.230 nan 0.000 0.445 20 K N 1.943 122.338 120.400 -0.009 0.000 2.482 20 K HA 0.379 4.700 4.320 0.001 0.000 0.257 20 K C -1.159 175.437 176.600 -0.007 0.000 0.969 20 K CA -0.872 55.409 56.287 -0.011 0.000 0.842 20 K CB 2.586 35.077 32.500 -0.016 0.000 1.359 20 K HN 0.473 nan 8.250 nan 0.000 0.441 21 E N 1.118 121.314 120.200 -0.007 0.000 2.249 21 E HA 0.581 4.931 4.350 0.001 0.000 0.280 21 E C -1.426 175.170 176.600 -0.007 0.000 1.016 21 E CA -0.590 55.807 56.400 -0.005 0.000 0.830 21 E CB 1.254 30.952 29.700 -0.004 0.000 1.081 21 E HN 0.613 nan 8.360 nan 0.000 0.395 22 A N 3.833 126.649 122.820 -0.006 0.000 2.566 22 A HA 0.545 4.865 4.320 0.001 0.000 0.292 22 A C -1.785 175.794 177.584 -0.009 0.000 1.112 22 A CA -0.831 51.201 52.037 -0.009 0.000 0.707 22 A CB 1.424 20.419 19.000 -0.009 0.000 1.302 22 A HN 0.580 nan 8.150 nan 0.000 0.409 23 L N 1.200 122.415 121.223 -0.012 0.000 2.272 23 L HA 0.546 4.887 4.340 0.001 0.000 0.289 23 L C -0.818 176.042 176.870 -0.017 0.000 1.032 23 L CA -0.273 54.558 54.840 -0.015 0.000 0.810 23 L CB 0.728 42.776 42.059 -0.017 0.000 1.205 23 L HN 0.578 nan 8.230 nan 0.000 0.422 24 L N 4.903 126.115 121.223 -0.018 0.000 2.369 24 L HA 0.286 4.626 4.340 0.001 0.000 0.279 24 L C -0.494 176.361 176.870 -0.025 0.000 1.108 24 L CA -0.026 54.801 54.840 -0.022 0.000 0.852 24 L CB 0.389 42.434 42.059 -0.024 0.000 1.169 24 L HN 0.597 nan 8.230 nan 0.000 0.452 25 D N 1.765 122.151 120.400 -0.024 0.000 2.389 25 D HA 0.106 4.746 4.640 0.001 0.000 0.256 25 D C 1.070 177.356 176.300 -0.023 0.000 1.239 25 D CA -0.426 53.559 54.000 -0.026 0.000 0.925 25 D CB 1.394 42.179 40.800 -0.025 0.000 1.145 25 D HN 0.561 nan 8.370 nan 0.000 0.542 26 T N -0.273 114.266 114.554 -0.025 0.000 3.072 26 T HA 0.058 4.408 4.350 0.001 0.000 0.266 26 T C 1.572 176.260 174.700 -0.020 0.000 1.127 26 T CA 0.564 62.652 62.100 -0.019 0.000 1.107 26 T CB 0.083 68.941 68.868 -0.016 0.000 0.910 26 T HN 0.302 nan 8.240 nan 0.000 0.513 27 G N 0.450 109.234 108.800 -0.027 0.000 3.314 27 G HA2 0.551 4.512 3.960 0.001 0.000 0.238 27 G HA3 0.551 4.512 3.960 0.001 0.000 0.238 27 G C 0.232 175.116 174.900 -0.027 0.000 1.184 27 G CA -0.074 45.010 45.100 -0.028 0.000 0.806 27 G HN 0.785 nan 8.290 nan 0.000 0.536 28 A N 0.299 123.106 122.820 -0.022 0.000 2.311 28 A HA 0.543 4.863 4.320 0.001 0.000 0.306 28 A C 0.595 178.173 177.584 -0.010 0.000 1.189 28 A CA -0.530 51.496 52.037 -0.019 0.000 0.791 28 A CB 1.041 20.029 19.000 -0.019 0.000 1.172 28 A HN 0.042 nan 8.150 nan 0.000 0.481 29 D N 1.002 121.398 120.400 -0.006 0.000 2.149 29 D HA -0.075 4.565 4.640 0.001 0.000 0.198 29 D C 0.146 176.450 176.300 0.007 0.000 0.990 29 D CA 1.679 55.680 54.000 0.002 0.000 0.839 29 D CB 0.244 41.049 40.800 0.008 0.000 0.948 29 D HN 0.644 nan 8.370 nan 0.000 0.460 30 D N -0.793 119.612 120.400 0.007 0.000 2.497 30 D HA 0.302 4.943 4.640 0.001 0.000 0.243 30 D C -0.339 175.966 176.300 0.009 0.000 1.039 30 D CA -0.380 53.628 54.000 0.014 0.000 1.052 30 D CB 1.451 42.264 40.800 0.022 0.000 1.344 30 D HN -0.260 nan 8.370 nan 0.000 0.553 31 T N 0.456 115.019 114.554 0.015 0.000 2.794 31 T HA 0.502 4.853 4.350 0.001 0.000 0.280 31 T C -0.360 174.348 174.700 0.013 0.000 0.987 31 T CA -0.517 61.589 62.100 0.010 0.000 0.993 31 T CB 1.141 70.017 68.868 0.013 0.000 0.939 31 T HN 0.064 nan 8.240 nan 0.000 0.449 32 V N 5.025 124.941 119.914 0.003 0.000 2.525 32 V HA 0.498 4.619 4.120 0.001 0.000 0.299 32 V C -0.454 175.635 176.094 -0.008 0.000 1.034 32 V CA -0.901 61.400 62.300 0.002 0.000 0.863 32 V CB 1.591 33.411 31.823 -0.005 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 3.009 124.225 121.223 -0.012 0.000 2.331 33 L HA 0.581 4.922 4.340 0.001 0.000 0.275 33 L C 0.552 177.404 176.870 -0.030 0.000 1.022 33 L CA -0.725 54.101 54.840 -0.024 0.000 0.812 33 L CB 1.934 43.972 42.059 -0.036 0.000 1.257 33 L HN 0.644 nan 8.230 nan 0.000 0.435 34 E N 1.351 121.532 120.200 -0.032 0.000 2.438 34 E HA -0.000 4.350 4.350 0.001 0.000 0.261 34 E C -0.413 176.161 176.600 -0.044 0.000 1.103 34 E CA -0.447 55.932 56.400 -0.034 0.000 0.959 34 E CB 0.442 30.125 29.700 -0.029 0.000 0.958 34 E HN 0.337 nan 8.360 nan 0.000 0.447 35 E N 1.679 121.852 120.200 -0.045 0.000 2.608 35 E HA -0.065 4.285 4.350 0.001 0.000 0.259 35 E C 0.049 176.615 176.600 -0.056 0.000 0.951 35 E CA 1.038 57.405 56.400 -0.054 0.000 0.945 35 E CB 0.074 29.747 29.700 -0.045 0.000 0.916 35 E HN 0.429 nan 8.360 nan 0.000 0.477 36 M N 0.727 120.283 119.600 -0.073 0.000 3.069 36 M HA 0.348 4.828 4.480 0.001 0.000 0.274 36 M C -1.604 174.633 176.300 -0.105 0.000 1.146 36 M CA -0.865 54.388 55.300 -0.079 0.000 0.807 36 M CB 1.364 33.912 32.600 -0.086 0.000 1.621 36 M HN 0.037 nan 8.290 nan 0.000 0.521 37 N N 1.022 119.661 118.700 -0.101 0.000 2.444 37 N HA 0.730 5.471 4.740 0.001 0.000 0.262 37 N C -1.463 173.944 175.510 -0.171 0.000 0.974 37 N CA -0.621 52.367 53.050 -0.104 0.000 0.933 37 N CB 1.593 40.050 38.487 -0.050 0.000 1.137 37 N HN 0.408 nan 8.380 nan 0.000 0.498 38 L N 1.994 123.037 121.223 -0.300 0.000 2.303 38 L HA 0.708 5.049 4.340 0.001 0.000 0.266 38 L C -2.005 174.753 176.870 -0.187 0.000 1.011 38 L CA -2.000 52.603 54.840 -0.394 0.000 0.818 38 L CB 1.284 42.818 42.059 -0.876 0.000 1.326 38 L HN 0.339 nan 8.230 nan 0.000 0.435 39 P HA 0.507 nan 4.420 nan 0.000 0.284 39 P C -0.153 177.267 177.300 0.200 0.000 1.258 39 P CA 0.065 63.204 63.100 0.065 0.000 0.824 39 P CB 1.637 33.357 31.700 0.033 0.000 1.038 40 G N 1.411 110.333 108.800 0.203 0.000 2.660 40 G HA2 -0.129 3.832 3.960 0.001 0.000 0.247 40 G HA3 -0.129 3.832 3.960 0.001 0.000 0.247 40 G C -0.861 174.196 174.900 0.262 0.000 1.328 40 G CA -0.893 44.328 45.100 0.201 0.000 0.884 40 G HN 0.707 nan 8.290 nan 0.000 0.531 41 R N -0.127 120.465 120.500 0.154 0.000 2.500 41 R HA 0.557 4.898 4.340 0.001 0.000 0.275 41 R C 0.380 176.687 176.300 0.011 0.000 1.051 41 R CA -0.056 56.077 56.100 0.054 0.000 1.088 41 R CB 0.910 31.182 30.300 -0.046 0.000 1.063 41 R HN 0.711 nan 8.270 nan 0.000 0.511 42 W N 1.683 122.798 121.300 -0.309 0.000 2.820 42 W HA 0.536 5.197 4.660 0.001 0.000 0.350 42 W C -1.092 175.268 176.519 -0.266 0.000 1.116 42 W CA -1.029 56.003 57.345 -0.522 0.000 1.146 42 W CB 0.693 29.561 29.460 -0.985 0.000 1.433 42 W HN 0.481 nan 8.180 nan 0.000 0.561 43 K N 1.585 122.004 120.400 0.032 0.000 2.395 43 K HA 0.626 4.946 4.320 0.001 0.000 0.247 43 K C -2.882 173.842 176.600 0.207 0.000 0.973 43 K CA -1.835 54.426 56.287 -0.042 0.000 0.828 43 K CB 2.402 34.867 32.500 -0.059 0.000 1.272 43 K HN 0.089 nan 8.250 nan 0.000 0.439 44 P HA 0.273 nan 4.420 nan 0.000 0.281 44 P C -1.448 175.940 177.300 0.145 0.000 1.249 44 P CA -0.387 62.861 63.100 0.246 0.000 0.810 44 P CB 1.305 33.088 31.700 0.139 0.000 1.008 45 K N 1.778 122.262 120.400 0.139 0.000 2.546 45 K HA 0.544 4.864 4.320 0.001 0.000 0.264 45 K C -1.207 175.452 176.600 0.099 0.000 0.937 45 K CA -0.638 55.708 56.287 0.098 0.000 0.833 45 K CB 1.809 34.360 32.500 0.085 0.000 1.378 45 K HN 0.384 nan 8.250 nan 0.000 0.432 46 M N 5.268 124.931 119.600 0.105 0.000 2.383 46 M HA 0.485 4.966 4.480 0.001 0.000 0.325 46 M C -0.604 175.808 176.300 0.186 0.000 1.092 46 M CA -0.951 54.438 55.300 0.149 0.000 0.961 46 M CB 1.489 34.174 32.600 0.141 0.000 1.672 46 M HN 0.598 nan 8.290 nan 0.000 0.438 47 I N -0.644 120.035 120.570 0.182 0.000 2.689 47 I HA 0.960 5.131 4.170 0.001 0.000 0.299 47 I C -0.166 175.940 176.117 -0.019 0.000 1.059 47 I CA -0.874 60.488 61.300 0.104 0.000 1.055 47 I CB 2.193 40.211 38.000 0.030 0.000 1.243 47 I HN 0.649 nan 8.210 nan 0.000 0.425 48 G N 1.886 110.531 108.800 -0.258 0.000 2.420 48 G HA2 0.775 4.736 3.960 0.001 0.000 0.331 48 G HA3 0.775 4.736 3.960 0.001 0.000 0.331 48 G C -0.612 174.030 174.900 -0.429 0.000 1.168 48 G CA -0.547 44.054 45.100 -0.831 0.000 0.936 48 G HN 1.096 nan 8.290 nan 0.000 0.479 49 G N -0.193 108.364 108.800 -0.405 0.000 2.947 49 G HA2 0.418 4.378 3.960 0.001 0.000 0.293 49 G HA3 0.418 4.378 3.960 0.001 0.000 0.293 49 G C 0.480 175.263 174.900 -0.195 0.000 1.243 49 G CA -0.336 44.632 45.100 -0.221 0.000 0.802 49 G HN 0.535 nan 8.290 nan 0.000 0.560 50 I N 0.885 121.382 120.570 -0.121 0.000 2.286 50 I HA 0.057 4.228 4.170 0.001 0.000 0.248 50 I C 2.450 178.519 176.117 -0.079 0.000 1.115 50 I CA 2.309 63.556 61.300 -0.088 0.000 1.392 50 I CB -0.271 37.693 38.000 -0.061 0.000 1.065 50 I HN 0.484 nan 8.210 nan 0.000 0.418 51 G N -1.065 107.689 108.800 -0.077 0.000 3.042 51 G HA2 0.496 4.457 3.960 0.001 0.000 0.212 51 G HA3 0.496 4.457 3.960 0.001 0.000 0.212 51 G C 0.729 175.606 174.900 -0.039 0.000 1.166 51 G CA 0.450 45.523 45.100 -0.046 0.000 0.767 51 G HN 0.830 nan 8.290 nan 0.000 0.546 52 G N -0.759 107.979 108.800 -0.103 0.000 2.255 52 G HA2 0.128 4.088 3.960 0.001 0.000 0.216 52 G HA3 0.128 4.088 3.960 0.001 0.000 0.216 52 G C -1.161 173.592 174.900 -0.244 0.000 1.307 52 G CA -1.005 44.057 45.100 -0.064 0.000 1.162 52 G HN 0.209 nan 8.290 nan 0.000 0.494 53 F N 0.933 120.885 119.950 0.002 0.000 2.522 53 F HA 0.826 5.354 4.527 0.001 0.000 0.324 53 F C 0.876 176.679 175.800 0.004 0.000 1.077 53 F CA -0.456 57.546 58.000 0.004 0.000 0.944 53 F CB 1.990 40.993 39.000 0.006 0.000 1.175 53 F HN 0.664 nan 8.300 nan 0.000 0.468 54 I N -1.158 119.515 120.570 0.172 0.000 3.042 54 I HA 0.619 4.790 4.170 0.001 0.000 0.310 54 I C -1.409 174.774 176.117 0.111 0.000 1.117 54 I CA -1.172 60.191 61.300 0.105 0.000 1.003 54 I CB 2.437 40.463 38.000 0.043 0.000 1.228 54 I HN 0.378 nan 8.210 nan 0.000 0.443 55 K N 2.830 123.275 120.400 0.075 0.000 2.156 55 K HA 0.705 5.026 4.320 0.001 0.000 0.271 55 K C -0.826 175.793 176.600 0.031 0.000 0.995 55 K CA -0.718 55.610 56.287 0.069 0.000 0.890 55 K CB 2.245 34.787 32.500 0.070 0.000 1.073 55 K HN 0.604 nan 8.250 nan 0.000 0.454 56 V N -0.477 119.456 119.914 0.031 0.000 3.130 56 V HA 0.566 4.686 4.120 0.001 0.000 0.310 56 V C -0.885 175.177 176.094 -0.053 0.000 1.158 56 V CA -1.389 60.894 62.300 -0.027 0.000 1.029 56 V CB 1.905 33.729 31.823 0.003 0.000 1.057 56 V HN 0.680 nan 8.190 nan 0.000 0.436 57 R N 1.537 121.919 120.500 -0.196 0.000 2.265 57 R HA 0.464 4.804 4.340 0.001 0.000 0.319 57 R C -0.564 175.706 176.300 -0.050 0.000 1.006 57 R CA -0.405 55.511 56.100 -0.306 0.000 0.880 57 R CB 1.600 31.311 30.300 -0.983 0.000 1.077 57 R HN 0.884 nan 8.270 nan 0.000 0.454 58 Q N 3.481 123.314 119.800 0.055 0.000 2.322 58 Q HA 0.180 4.520 4.340 0.001 0.000 0.256 58 Q C -1.405 174.581 176.000 -0.024 0.000 0.960 58 Q CA -0.373 55.467 55.803 0.063 0.000 0.934 58 Q CB 0.628 29.416 28.738 0.084 0.000 1.200 58 Q HN 0.484 nan 8.270 nan 0.000 0.435 59 Y N 2.243 122.607 120.300 0.107 0.000 2.360 59 Y HA 0.331 4.881 4.550 0.001 0.000 0.337 59 Y C -0.243 175.699 175.900 0.070 0.000 1.039 59 Y CA -0.811 57.351 58.100 0.104 0.000 1.109 59 Y CB 1.492 39.998 38.460 0.075 0.000 1.201 59 Y HN 0.585 nan 8.280 nan 0.000 0.458 60 D N 1.503 122.023 120.400 0.199 0.000 2.217 60 D HA 0.183 4.824 4.640 0.001 0.000 0.248 60 D C -0.404 175.963 176.300 0.112 0.000 1.008 60 D CA -0.545 53.530 54.000 0.126 0.000 0.914 60 D CB 1.465 42.314 40.800 0.082 0.000 1.182 60 D HN 0.592 nan 8.370 nan 0.000 0.451 61 Q N 0.222 120.070 119.800 0.079 0.000 2.460 61 Q HA -0.171 4.169 4.340 0.001 0.000 0.311 61 Q C -1.030 175.005 176.000 0.059 0.000 1.396 61 Q CA 0.243 56.082 55.803 0.060 0.000 0.838 61 Q CB -0.584 28.185 28.738 0.052 0.000 1.140 61 Q HN 0.328 nan 8.270 nan 0.000 0.415 62 I N 1.562 122.166 120.570 0.058 0.000 2.392 62 I HA 0.266 4.437 4.170 0.001 0.000 0.295 62 I C 0.504 176.634 176.117 0.022 0.000 0.985 62 I CA -0.596 60.727 61.300 0.037 0.000 1.221 62 I CB 1.362 39.381 38.000 0.032 0.000 1.366 62 I HN 0.212 nan 8.210 nan 0.000 0.467 63 L N 7.135 128.365 121.223 0.011 0.000 2.319 63 L HA 0.413 4.754 4.340 0.001 0.000 0.280 63 L C 0.001 176.873 176.870 0.002 0.000 1.099 63 L CA 0.443 55.288 54.840 0.009 0.000 0.828 63 L CB 0.562 42.625 42.059 0.006 0.000 1.150 63 L HN 0.433 nan 8.230 nan 0.000 0.442 64 I N 2.644 123.220 120.570 0.009 0.000 2.692 64 I HA 0.368 4.538 4.170 0.001 0.000 0.293 64 I C -1.123 175.005 176.117 0.019 0.000 1.200 64 I CA -0.405 60.900 61.300 0.008 0.000 1.036 64 I CB 2.079 40.081 38.000 0.004 0.000 1.258 64 I HN 0.649 nan 8.210 nan 0.000 0.421 65 E N 7.343 127.554 120.200 0.019 0.000 2.171 65 E HA 0.573 4.924 4.350 0.001 0.000 0.271 65 E C -1.591 175.033 176.600 0.040 0.000 0.916 65 E CA -0.722 55.698 56.400 0.034 0.000 0.774 65 E CB 1.736 31.451 29.700 0.024 0.000 1.128 65 E HN 0.562 nan 8.360 nan 0.000 0.403 66 I N 4.148 124.757 120.570 0.065 0.000 2.410 66 I HA 0.178 4.349 4.170 0.001 0.000 0.286 66 I C -0.249 175.923 176.117 0.092 0.000 1.009 66 I CA -0.758 60.573 61.300 0.052 0.000 1.111 66 I CB 1.408 39.423 38.000 0.026 0.000 1.262 66 I HN 0.742 nan 8.210 nan 0.000 0.443 67 C N 5.541 124.884 119.300 0.072 0.000 3.886 67 C HA -0.167 4.294 4.460 0.001 0.000 0.295 67 C C 1.718 176.810 174.990 0.170 0.000 1.411 67 C CA 0.772 59.850 59.018 0.100 0.000 2.059 67 C CB -2.627 25.167 27.740 0.091 0.000 1.329 67 C HN 1.318 nan 8.230 nan 0.000 0.670 68 G N -1.263 107.600 108.800 0.104 0.000 2.267 68 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 68 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 68 G C -0.220 174.680 174.900 0.002 0.000 0.998 68 G CA 0.721 45.847 45.100 0.044 0.000 0.620 68 G HN 0.843 nan 8.290 nan 0.000 0.529 69 H N 1.200 120.271 119.070 0.002 0.000 2.620 69 H HA 0.578 5.134 4.556 0.001 0.000 0.313 69 H C 0.561 175.890 175.328 0.002 0.000 1.075 69 H CA -0.038 56.011 56.048 0.003 0.000 1.397 69 H CB 0.900 30.664 29.762 0.004 0.000 1.446 69 H HN 0.258 nan 8.280 nan 0.000 0.493 70 K N 1.947 122.395 120.400 0.080 0.000 2.298 70 K HA 0.562 4.883 4.320 0.001 0.000 0.280 70 K C -0.414 176.224 176.600 0.064 0.000 1.032 70 K CA -0.314 56.005 56.287 0.053 0.000 0.958 70 K CB 0.863 33.377 32.500 0.024 0.000 0.978 70 K HN 0.694 nan 8.250 nan 0.000 0.472 71 A N 3.565 126.414 122.820 0.048 0.000 2.454 71 A HA 0.705 5.026 4.320 0.001 0.000 0.302 71 A C -0.999 176.602 177.584 0.030 0.000 1.079 71 A CA -0.809 51.251 52.037 0.039 0.000 0.731 71 A CB 0.895 19.916 19.000 0.036 0.000 1.299 71 A HN 0.685 nan 8.150 nan 0.000 0.413 72 I N 1.568 122.155 120.570 0.028 0.000 2.468 72 I HA 0.630 4.800 4.170 0.001 0.000 0.284 72 I C 0.481 176.617 176.117 0.031 0.000 1.038 72 I CA -0.032 61.285 61.300 0.028 0.000 1.083 72 I CB 1.923 39.938 38.000 0.026 0.000 1.223 72 I HN 0.940 nan 8.210 nan 0.000 0.443 73 G N 3.255 112.076 108.800 0.035 0.000 2.494 73 G HA2 0.319 4.279 3.960 0.001 0.000 0.308 73 G HA3 0.319 4.279 3.960 0.001 0.000 0.308 73 G C -1.171 173.761 174.900 0.053 0.000 1.263 73 G CA -0.455 44.669 45.100 0.040 0.000 0.840 73 G HN 0.259 nan 8.290 nan 0.000 0.479 74 T N 0.382 114.970 114.554 0.055 0.000 2.870 74 T HA 0.494 4.844 4.350 0.001 0.000 0.300 74 T C -0.281 174.463 174.700 0.074 0.000 0.989 74 T CA 0.167 62.311 62.100 0.074 0.000 1.139 74 T CB 1.149 70.056 68.868 0.065 0.000 0.920 74 T HN 0.530 nan 8.240 nan 0.000 0.537 75 V N 5.034 125.012 119.914 0.106 0.000 2.638 75 V HA 0.455 4.575 4.120 0.001 0.000 0.306 75 V C -0.303 175.876 176.094 0.141 0.000 1.052 75 V CA -0.896 61.457 62.300 0.090 0.000 0.885 75 V CB 1.843 33.699 31.823 0.056 0.000 0.999 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 4.782 126.062 121.223 0.095 0.000 2.334 76 L HA 0.791 5.132 4.340 0.001 0.000 0.275 76 L C -0.757 176.154 176.870 0.068 0.000 1.036 76 L CA -0.858 54.040 54.840 0.096 0.000 0.807 76 L CB 1.930 44.021 42.059 0.054 0.000 1.231 76 L HN 0.328 nan 8.230 nan 0.000 0.438 77 V N 1.028 120.980 119.914 0.063 0.000 2.709 77 V HA 0.969 5.090 4.120 0.001 0.000 0.308 77 V C 0.211 176.275 176.094 -0.050 0.000 1.062 77 V CA -0.254 62.050 62.300 0.006 0.000 0.901 77 V CB 1.600 33.433 31.823 0.017 0.000 1.003 77 V HN 1.037 nan 8.190 nan 0.000 0.425 78 G N 4.221 112.989 108.800 -0.053 0.000 2.336 78 G HA2 0.373 4.334 3.960 0.001 0.000 0.286 78 G HA3 0.373 4.334 3.960 0.001 0.000 0.286 78 G C -3.207 171.668 174.900 -0.042 0.000 1.269 78 G CA -0.429 44.633 45.100 -0.063 0.000 0.873 78 G HN 0.460 nan 8.290 nan 0.000 0.494 79 P HA 0.251 nan 4.420 nan 0.000 0.237 79 P C -0.114 177.175 177.300 -0.019 0.000 1.788 79 P CA 0.433 63.519 63.100 -0.023 0.000 1.061 79 P CB 0.174 31.864 31.700 -0.016 0.000 1.967 80 T N 2.054 116.595 114.554 -0.022 0.000 2.859 80 T HA 0.446 4.797 4.350 0.001 0.000 0.281 80 T C -1.516 173.172 174.700 -0.020 0.000 1.005 80 T CA -2.285 59.802 62.100 -0.021 0.000 1.025 80 T CB 1.156 70.011 68.868 -0.021 0.000 0.977 80 T HN -0.013 nan 8.240 nan 0.000 0.458 81 P HA 0.173 nan 4.420 nan 0.000 0.229 81 P C 0.067 177.356 177.300 -0.017 0.000 1.160 81 P CA 0.274 63.363 63.100 -0.017 0.000 0.777 81 P CB 0.267 31.957 31.700 -0.017 0.000 0.814 82 V N 0.193 120.096 119.914 -0.019 0.000 2.888 82 V HA 0.341 4.461 4.120 0.001 0.000 0.309 82 V C -1.141 174.942 176.094 -0.018 0.000 1.114 82 V CA -1.142 61.148 62.300 -0.017 0.000 0.940 82 V CB 2.206 34.018 31.823 -0.017 0.000 1.021 82 V HN -0.163 nan 8.190 nan 0.000 0.426 83 N N 4.930 123.620 118.700 -0.017 0.000 2.483 83 N HA 0.384 5.125 4.740 0.001 0.000 0.264 83 N C -0.774 174.727 175.510 -0.016 0.000 1.197 83 N CA 0.421 53.461 53.050 -0.017 0.000 0.927 83 N CB 1.054 39.531 38.487 -0.017 0.000 1.065 83 N HN 0.547 nan 8.380 nan 0.000 0.461 84 I N 3.175 123.736 120.570 -0.015 0.000 2.447 84 I HA 0.276 4.447 4.170 0.001 0.000 0.287 84 I C -0.293 175.817 176.117 -0.011 0.000 1.023 84 I CA -0.643 60.648 61.300 -0.015 0.000 1.083 84 I CB 1.760 39.750 38.000 -0.017 0.000 1.245 84 I HN 0.188 nan 8.210 nan 0.000 0.434 85 I N 5.560 126.123 120.570 -0.012 0.000 2.304 85 I HA 0.393 4.563 4.170 0.001 0.000 0.291 85 I C 0.843 176.954 176.117 -0.011 0.000 1.018 85 I CA 0.073 61.367 61.300 -0.009 0.000 1.260 85 I CB 0.611 38.604 38.000 -0.011 0.000 1.390 85 I HN 0.615 nan 8.210 nan 0.000 0.475 86 G N 5.764 114.561 108.800 -0.006 0.000 2.642 86 G HA2 0.393 4.354 3.960 0.001 0.000 0.291 86 G HA3 0.393 4.354 3.960 0.001 0.000 0.291 86 G C 0.800 175.698 174.900 -0.004 0.000 1.345 86 G CA -0.521 44.575 45.100 -0.006 0.000 1.043 86 G HN 0.561 nan 8.290 nan 0.000 0.528 87 R N 0.057 120.555 120.500 -0.003 0.000 2.148 87 R HA -0.104 4.236 4.340 0.001 0.000 0.227 87 R C 2.436 178.736 176.300 0.001 0.000 1.103 87 R CA 1.234 57.333 56.100 -0.003 0.000 0.983 87 R CB -0.134 30.166 30.300 -0.001 0.000 0.874 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.335 120.038 118.700 0.006 0.000 2.104 88 N HA -0.204 4.536 4.740 0.001 0.000 0.190 88 N C 1.600 177.116 175.510 0.010 0.000 1.024 88 N CA 1.547 54.604 53.050 0.011 0.000 0.853 88 N CB -0.417 38.081 38.487 0.018 0.000 1.008 88 N HN 0.276 nan 8.380 nan 0.000 0.424 89 L N -0.198 121.029 121.223 0.007 0.000 2.354 89 L HA 0.180 4.521 4.340 0.001 0.000 0.212 89 L C 2.478 179.344 176.870 -0.006 0.000 1.091 89 L CA 0.117 54.961 54.840 0.005 0.000 0.828 89 L CB -0.239 41.824 42.059 0.006 0.000 0.973 89 L HN 0.029 nan 8.230 nan 0.000 0.461 90 L N 0.137 121.353 121.223 -0.012 0.000 2.046 90 L HA -0.187 4.154 4.340 0.001 0.000 0.208 90 L C 2.860 179.716 176.870 -0.024 0.000 1.077 90 L CA 1.934 56.759 54.840 -0.026 0.000 0.747 90 L CB -1.016 41.029 42.059 -0.024 0.000 0.896 90 L HN 0.428 nan 8.230 nan 0.000 0.432 91 T N -3.080 111.467 114.554 -0.011 0.000 2.759 91 T HA -0.260 4.090 4.350 0.001 0.000 0.269 91 T C 1.770 176.468 174.700 -0.003 0.000 1.042 91 T CA 1.209 63.305 62.100 -0.006 0.000 1.140 91 T CB -0.369 68.499 68.868 0.001 0.000 0.864 91 T HN 0.389 nan 8.240 nan 0.000 0.455 92 Q N 0.921 120.723 119.800 0.003 0.000 2.167 92 Q HA 0.076 4.416 4.340 0.001 0.000 0.202 92 Q C 2.476 178.487 176.000 0.018 0.000 0.970 92 Q CA 1.421 57.233 55.803 0.015 0.000 0.855 92 Q CB -0.424 28.328 28.738 0.022 0.000 0.911 92 Q HN 0.854 nan 8.270 nan 0.000 0.438 93 I N -3.898 116.666 120.570 -0.010 0.000 3.684 93 I HA 0.297 4.468 4.170 0.001 0.000 0.304 93 I C 0.875 176.941 176.117 -0.085 0.000 1.278 93 I CA 0.741 62.011 61.300 -0.049 0.000 1.272 93 I CB 0.017 37.934 38.000 -0.138 0.000 1.029 93 I HN 0.174 nan 8.210 nan 0.000 0.458 94 G N 1.464 110.239 108.800 -0.042 0.000 2.137 94 G HA2 -0.290 3.671 3.960 0.001 0.000 0.237 94 G HA3 -0.290 3.671 3.960 0.001 0.000 0.237 94 G C 0.232 175.103 174.900 -0.048 0.000 1.002 94 G CA 0.039 45.121 45.100 -0.029 0.000 0.702 94 G HN 0.588 nan 8.290 nan 0.000 0.515 95 C N 2.135 121.399 119.300 -0.060 0.000 2.585 95 C HA 0.785 5.246 4.460 0.001 0.000 0.406 95 C C 1.177 176.151 174.990 -0.027 0.000 1.312 95 C CA 0.906 59.891 59.018 -0.055 0.000 1.924 95 C CB -0.412 27.289 27.740 -0.064 0.000 2.578 95 C HN 1.112 nan 8.230 nan 0.000 0.580 96 T N 4.642 119.185 114.554 -0.018 0.000 2.883 96 T HA 0.604 4.955 4.350 0.001 0.000 0.296 96 T C -0.848 173.859 174.700 0.010 0.000 1.117 96 T CA -0.820 61.277 62.100 -0.004 0.000 1.006 96 T CB 0.992 69.855 68.868 -0.007 0.000 1.191 96 T HN 0.618 nan 8.240 nan 0.000 0.508 97 L N 1.967 123.210 121.223 0.032 0.000 2.325 97 L HA 0.570 4.911 4.340 0.001 0.000 0.279 97 L C 0.035 176.960 176.870 0.092 0.000 1.054 97 L CA -0.828 54.059 54.840 0.078 0.000 0.804 97 L CB 0.992 43.123 42.059 0.119 0.000 1.200 97 L HN 0.687 nan 8.230 nan 0.000 0.436 98 N N 3.450 122.231 118.700 0.135 0.000 2.336 98 N HA 0.606 5.347 4.740 0.001 0.000 0.290 98 N C -1.311 174.333 175.510 0.223 0.000 1.058 98 N CA -0.340 52.751 53.050 0.067 0.000 0.865 98 N CB 2.735 41.234 38.487 0.019 0.000 1.581 98 N HN 0.358 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 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