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 1vij_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL 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 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 2 Q N 1.408 121.211 119.800 0.005 0.000 2.368 2 Q HA 0.512 4.840 4.340 -0.019 0.000 0.263 2 Q C -0.821 175.187 176.000 0.014 0.000 1.009 2 Q CA -0.478 55.331 55.803 0.010 0.000 0.818 2 Q CB 0.676 29.427 28.738 0.021 0.000 1.239 2 Q HN 0.385 nan 8.270 nan 0.000 0.464 3 I N 4.115 124.687 120.570 0.003 0.000 2.297 3 I HA 0.183 4.342 4.170 -0.019 0.000 0.291 3 I C 0.641 176.758 176.117 0.000 0.000 1.033 3 I CA -0.610 60.692 61.300 0.004 0.000 1.253 3 I CB 0.857 38.850 38.000 -0.012 0.000 1.396 3 I HN 0.526 nan 8.210 nan 0.000 0.476 4 T N 3.826 118.395 114.554 0.026 0.000 2.897 4 T HA 0.403 4.742 4.350 -0.019 0.000 0.294 4 T C 0.457 175.109 174.700 -0.080 0.000 1.004 4 T CA -0.661 61.441 62.100 0.004 0.000 1.106 4 T CB 1.471 70.437 68.868 0.163 0.000 0.949 4 T HN 0.467 nan 8.240 nan 0.000 0.520 5 L N 2.212 123.275 121.223 -0.267 0.000 2.805 5 L HA 0.270 4.599 4.340 -0.019 0.000 0.237 5 L C 1.015 177.689 176.870 -0.325 0.000 1.252 5 L CA -0.459 54.221 54.840 -0.267 0.000 1.064 5 L CB -0.602 41.303 42.059 -0.257 0.000 1.361 5 L HN 0.799 nan 8.230 nan 0.000 0.474 6 W N -0.151 121.145 121.300 -0.007 0.000 2.402 6 W HA -0.030 4.618 4.660 -0.019 0.000 0.286 6 W C 1.350 177.864 176.519 -0.009 0.000 1.221 6 W CA 0.261 57.601 57.345 -0.008 0.000 1.257 6 W CB 0.217 29.672 29.460 -0.007 0.000 1.120 6 W HN 0.226 nan 8.180 nan 0.000 0.551 7 Q N -0.463 119.433 119.800 0.160 0.000 2.496 7 Q HA 0.359 4.687 4.340 -0.019 0.000 0.286 7 Q C -0.514 175.507 176.000 0.035 0.000 1.103 7 Q CA -1.306 54.552 55.803 0.093 0.000 0.813 7 Q CB 1.717 30.510 28.738 0.092 0.000 1.444 7 Q HN -0.176 nan 8.270 nan 0.000 0.443 8 R N 1.877 122.390 120.500 0.021 0.000 2.502 8 R HA 0.025 4.353 4.340 -0.019 0.000 0.292 8 R C -1.973 174.326 176.300 -0.001 0.000 0.998 8 R CA -0.732 55.369 56.100 0.001 0.000 1.056 8 R CB 0.080 30.380 30.300 0.000 0.000 0.939 8 R HN 0.199 nan 8.270 nan 0.000 0.411 9 P HA 0.058 nan 4.420 nan 0.000 0.225 9 P C -0.448 176.842 177.300 -0.016 0.000 1.813 9 P CA 0.079 63.170 63.100 -0.014 0.000 1.013 9 P CB 0.065 31.751 31.700 -0.025 0.000 1.961 10 L N 1.114 122.331 121.223 -0.010 0.000 2.464 10 L HA 0.440 4.768 4.340 -0.019 0.000 0.264 10 L C 0.569 177.431 176.870 -0.015 0.000 1.199 10 L CA -0.098 54.735 54.840 -0.012 0.000 0.818 10 L CB 0.650 42.705 42.059 -0.007 0.000 1.102 10 L HN 0.014 nan 8.230 nan 0.000 0.473 11 V N -0.116 119.788 119.914 -0.017 0.000 3.036 11 V HA 0.120 4.229 4.120 -0.019 0.000 0.280 11 V C -0.383 175.700 176.094 -0.018 0.000 1.497 11 V CA -0.761 61.527 62.300 -0.021 0.000 0.982 11 V CB 2.705 34.510 31.823 -0.031 0.000 1.171 11 V HN 0.913 nan 8.190 nan 0.000 0.444 12 T N 4.033 118.578 114.554 -0.015 0.000 2.761 12 T HA 0.703 5.041 4.350 -0.019 0.000 0.296 12 T C -0.204 174.491 174.700 -0.009 0.000 0.934 12 T CA -0.282 61.812 62.100 -0.010 0.000 1.091 12 T CB 0.253 69.117 68.868 -0.006 0.000 0.896 12 T HN 0.716 nan 8.240 nan 0.000 0.515 13 I N 0.222 120.787 120.570 -0.009 0.000 2.822 13 I HA 0.746 4.904 4.170 -0.019 0.000 0.312 13 I C -0.258 175.857 176.117 -0.004 0.000 1.011 13 I CA -1.548 59.749 61.300 -0.005 0.000 1.105 13 I CB 1.945 39.938 38.000 -0.012 0.000 1.291 13 I HN 0.601 nan 8.210 nan 0.000 0.474 14 K N 4.828 125.228 120.400 -0.000 0.000 2.656 14 K HA 0.649 4.958 4.320 -0.019 0.000 0.241 14 K C -1.624 174.974 176.600 -0.003 0.000 0.967 14 K CA -0.390 55.897 56.287 -0.000 0.000 0.946 14 K CB 1.053 33.557 32.500 0.007 0.000 1.164 14 K HN 0.776 nan 8.250 nan 0.000 0.459 15 I N 0.613 121.176 120.570 -0.012 0.000 2.785 15 I HA 0.598 4.756 4.170 -0.019 0.000 0.302 15 I C 0.967 177.073 176.117 -0.018 0.000 1.069 15 I CA -1.182 60.107 61.300 -0.018 0.000 1.045 15 I CB 2.097 40.074 38.000 -0.037 0.000 1.236 15 I HN 0.681 nan 8.210 nan 0.000 0.429 16 G N 2.702 111.493 108.800 -0.014 0.000 2.200 16 G HA2 -0.095 3.853 3.960 -0.019 0.000 0.267 16 G HA3 -0.095 3.853 3.960 -0.019 0.000 0.267 16 G C 1.045 175.944 174.900 -0.002 0.000 0.993 16 G CA 0.707 45.802 45.100 -0.008 0.000 0.701 16 G HN 2.169 nan 8.290 nan 0.000 0.524 17 G N -2.014 106.785 108.800 -0.001 0.000 2.132 17 G HA2 -0.134 3.815 3.960 -0.019 0.000 0.228 17 G HA3 -0.134 3.815 3.960 -0.019 0.000 0.228 17 G C -0.062 174.836 174.900 -0.003 0.000 1.000 17 G CA 0.953 46.053 45.100 0.001 0.000 0.693 17 G HN 1.184 nan 8.290 nan 0.000 0.515 18 Q N -1.065 118.730 119.800 -0.008 0.000 2.394 18 Q HA 0.704 5.033 4.340 -0.019 0.000 0.273 18 Q C -0.790 175.203 176.000 -0.011 0.000 1.089 18 Q CA -1.115 54.681 55.803 -0.012 0.000 0.812 18 Q CB 2.000 30.726 28.738 -0.019 0.000 1.353 18 Q HN 0.091 nan 8.270 nan 0.000 0.438 19 L N 2.826 124.043 121.223 -0.010 0.000 2.255 19 L HA 0.446 4.774 4.340 -0.019 0.000 0.289 19 L C -0.301 176.561 176.870 -0.013 0.000 1.046 19 L CA 0.342 55.176 54.840 -0.009 0.000 0.816 19 L CB 0.402 42.457 42.059 -0.006 0.000 1.197 19 L HN 0.479 nan 8.230 nan 0.000 0.427 20 K N 2.663 123.054 120.400 -0.015 0.000 2.439 20 K HA 0.594 4.903 4.320 -0.019 0.000 0.260 20 K C -0.963 175.627 176.600 -0.016 0.000 1.032 20 K CA -0.951 55.325 56.287 -0.018 0.000 0.882 20 K CB 2.550 35.034 32.500 -0.025 0.000 1.420 20 K HN 0.361 nan 8.250 nan 0.000 0.455 21 E N 0.584 120.774 120.200 -0.017 0.000 2.176 21 E HA 0.518 4.856 4.350 -0.019 0.000 0.267 21 E C -1.200 175.388 176.600 -0.019 0.000 0.893 21 E CA -0.695 55.695 56.400 -0.016 0.000 0.761 21 E CB 2.098 31.790 29.700 -0.013 0.000 1.133 21 E HN 0.597 nan 8.360 nan 0.000 0.409 22 A N 2.611 125.419 122.820 -0.020 0.000 2.387 22 A HA 0.611 4.919 4.320 -0.019 0.000 0.303 22 A C -1.298 176.272 177.584 -0.022 0.000 1.145 22 A CA -0.743 51.280 52.037 -0.023 0.000 0.801 22 A CB 1.095 20.080 19.000 -0.026 0.000 1.342 22 A HN 0.481 nan 8.150 nan 0.000 0.440 23 L N 1.246 122.455 121.223 -0.024 0.000 2.259 23 L HA 0.445 4.773 4.340 -0.019 0.000 0.288 23 L C -0.672 176.183 176.870 -0.025 0.000 1.051 23 L CA -0.176 54.651 54.840 -0.023 0.000 0.824 23 L CB 0.071 42.116 42.059 -0.023 0.000 1.206 23 L HN 0.559 nan 8.230 nan 0.000 0.429 24 L N 5.082 126.290 121.223 -0.026 0.000 2.562 24 L HA 0.124 4.452 4.340 -0.019 0.000 0.271 24 L C -0.116 176.738 176.870 -0.027 0.000 1.167 24 L CA 0.423 55.246 54.840 -0.028 0.000 0.917 24 L CB -0.112 41.928 42.059 -0.032 0.000 1.187 24 L HN 0.583 nan 8.230 nan 0.000 0.482 25 D N 1.865 122.250 120.400 -0.025 0.000 2.462 25 D HA 0.148 4.776 4.640 -0.019 0.000 0.245 25 D C 1.023 177.311 176.300 -0.021 0.000 1.122 25 D CA -0.303 53.682 54.000 -0.024 0.000 0.864 25 D CB 1.677 42.462 40.800 -0.025 0.000 1.098 25 D HN 0.560 nan 8.370 nan 0.000 0.541 26 T N -0.329 114.214 114.554 -0.019 0.000 3.085 26 T HA 0.061 4.400 4.350 -0.019 0.000 0.263 26 T C 1.598 176.290 174.700 -0.013 0.000 1.127 26 T CA 0.306 62.398 62.100 -0.014 0.000 1.103 26 T CB 0.246 69.109 68.868 -0.008 0.000 0.921 26 T HN 0.323 nan 8.240 nan 0.000 0.510 27 G N 0.568 109.358 108.800 -0.017 0.000 3.042 27 G HA2 0.531 4.479 3.960 -0.019 0.000 0.212 27 G HA3 0.531 4.479 3.960 -0.019 0.000 0.212 27 G C 0.363 175.248 174.900 -0.024 0.000 1.166 27 G CA -0.005 45.084 45.100 -0.019 0.000 0.767 27 G HN 0.767 nan 8.290 nan 0.000 0.546 28 A N 0.218 123.024 122.820 -0.023 0.000 2.304 28 A HA 0.571 4.880 4.320 -0.019 0.000 0.323 28 A C 0.525 178.096 177.584 -0.021 0.000 1.195 28 A CA -0.517 51.504 52.037 -0.027 0.000 0.826 28 A CB 1.082 20.065 19.000 -0.029 0.000 1.184 28 A HN 0.029 nan 8.150 nan 0.000 0.496 29 D N 0.642 121.028 120.400 -0.023 0.000 2.162 29 D HA 0.005 4.633 4.640 -0.019 0.000 0.203 29 D C -0.314 175.979 176.300 -0.012 0.000 0.967 29 D CA 1.370 55.361 54.000 -0.015 0.000 0.840 29 D CB 0.278 41.069 40.800 -0.016 0.000 0.972 29 D HN 0.541 nan 8.370 nan 0.000 0.482 30 D N -0.210 120.181 120.400 -0.016 0.000 2.342 30 D HA 0.243 4.872 4.640 -0.019 0.000 0.243 30 D C -0.492 175.797 176.300 -0.018 0.000 1.019 30 D CA -0.242 53.751 54.000 -0.013 0.000 0.864 30 D CB 1.856 42.647 40.800 -0.015 0.000 1.315 30 D HN -0.275 nan 8.370 nan 0.000 0.468 31 T N 0.805 115.351 114.554 -0.014 0.000 2.729 31 T HA 0.302 4.641 4.350 -0.019 0.000 0.296 31 T C -0.156 174.528 174.700 -0.027 0.000 0.928 31 T CA -0.349 61.739 62.100 -0.020 0.000 1.045 31 T CB 0.712 69.571 68.868 -0.014 0.000 0.902 31 T HN 0.065 nan 8.240 nan 0.000 0.500 32 V N 7.025 126.918 119.914 -0.036 0.000 2.378 32 V HA 0.607 4.716 4.120 -0.019 0.000 0.288 32 V C -0.873 175.188 176.094 -0.055 0.000 1.016 32 V CA -0.776 61.497 62.300 -0.046 0.000 0.840 32 V CB 0.658 32.454 31.823 -0.045 0.000 0.994 32 V HN 0.758 nan 8.190 nan 0.000 0.431 33 L N 5.949 127.128 121.223 -0.073 0.000 2.334 33 L HA 0.628 4.957 4.340 -0.019 0.000 0.272 33 L C 0.386 177.202 176.870 -0.089 0.000 1.020 33 L CA -0.785 54.008 54.840 -0.079 0.000 0.812 33 L CB 1.851 43.855 42.059 -0.093 0.000 1.264 33 L HN 0.757 nan 8.230 nan 0.000 0.439 34 E N 1.255 121.409 120.200 -0.077 0.000 2.390 34 E HA 0.102 4.441 4.350 -0.019 0.000 0.261 34 E C -0.799 175.744 176.600 -0.095 0.000 1.076 34 E CA -0.788 55.567 56.400 -0.076 0.000 0.905 34 E CB 0.677 30.342 29.700 -0.058 0.000 0.984 34 E HN 0.364 nan 8.360 nan 0.000 0.427 35 E N 2.373 122.515 120.200 -0.097 0.000 2.708 35 E HA -0.078 4.260 4.350 -0.019 0.000 0.260 35 E C 0.170 176.711 176.600 -0.098 0.000 0.937 35 E CA 1.071 57.405 56.400 -0.110 0.000 0.953 35 E CB 0.074 29.718 29.700 -0.093 0.000 0.915 35 E HN 0.536 nan 8.360 nan 0.000 0.487 36 M N 0.751 120.281 119.600 -0.117 0.000 2.853 36 M HA 0.301 4.769 4.480 -0.019 0.000 0.273 36 M C -1.009 175.232 176.300 -0.097 0.000 1.128 36 M CA -1.031 54.212 55.300 -0.095 0.000 0.814 36 M CB 1.388 33.929 32.600 -0.097 0.000 1.667 36 M HN -0.013 nan 8.290 nan 0.000 0.519 37 N N 1.788 120.452 118.700 -0.059 0.000 2.452 37 N HA 0.563 5.292 4.740 -0.019 0.000 0.266 37 N C -1.841 173.645 175.510 -0.040 0.000 1.175 37 N CA 0.251 53.281 53.050 -0.034 0.000 0.945 37 N CB 0.202 38.684 38.487 -0.008 0.000 1.063 37 N HN 0.646 nan 8.380 nan 0.000 0.472 38 L N 4.417 125.627 121.223 -0.022 0.000 2.431 38 L HA 0.571 4.899 4.340 -0.019 0.000 0.266 38 L C -2.246 174.745 176.870 0.202 0.000 0.978 38 L CA -1.596 53.253 54.840 0.016 0.000 0.822 38 L CB 2.654 44.586 42.059 -0.211 0.000 1.310 38 L HN 0.462 nan 8.230 nan 0.000 0.409 39 P HA 0.742 nan 4.420 nan 0.000 0.290 39 P C -0.328 177.112 177.300 0.233 0.000 1.283 39 P CA -0.115 63.109 63.100 0.207 0.000 0.869 39 P CB 2.402 34.173 31.700 0.118 0.000 1.100 40 G N 1.267 110.141 108.800 0.123 0.000 2.362 40 G HA2 -0.064 3.885 3.960 -0.019 0.000 0.517 40 G HA3 -0.064 3.885 3.960 -0.019 0.000 0.517 40 G C -1.239 173.603 174.900 -0.096 0.000 1.256 40 G CA -1.027 44.084 45.100 0.019 0.000 1.027 40 G HN 0.654 nan 8.290 nan 0.000 0.491 41 R N 0.894 121.286 120.500 -0.181 0.000 2.265 41 R HA 0.463 4.792 4.340 -0.019 0.000 0.314 41 R C 0.779 176.834 176.300 -0.409 0.000 1.053 41 R CA -0.257 55.703 56.100 -0.232 0.000 0.931 41 R CB 0.647 30.846 30.300 -0.169 0.000 1.024 41 R HN 0.629 nan 8.270 nan 0.000 0.457 42 W N 1.827 122.836 121.300 -0.486 0.000 2.901 42 W HA 0.672 5.331 4.660 -0.000 0.000 0.436 42 W C -1.014 175.401 176.519 -0.173 0.000 1.613 42 W CA -0.982 56.058 57.345 -0.507 0.000 1.538 42 W CB 0.573 29.875 29.460 -0.263 0.000 1.983 42 W HN 0.283 nan 8.180 nan 0.000 0.692 43 K N 1.031 121.712 120.400 0.469 0.000 2.584 43 K HA 0.250 4.558 4.320 -0.019 0.000 0.260 43 K C -2.879 173.983 176.600 0.437 0.000 0.949 43 K CA -1.285 55.103 56.287 0.169 0.000 0.888 43 K CB 2.205 34.751 32.500 0.077 0.000 1.330 43 K HN -0.093 nan 8.250 nan 0.000 0.432 44 P HA 0.036 nan 4.420 nan 0.000 0.266 44 P C -1.283 176.147 177.300 0.217 0.000 1.193 44 P CA 0.113 63.427 63.100 0.357 0.000 0.770 44 P CB 0.584 32.396 31.700 0.187 0.000 0.836 45 K N 1.402 121.915 120.400 0.188 0.000 2.642 45 K HA 0.559 4.868 4.320 -0.019 0.000 0.290 45 K C -1.614 175.054 176.600 0.113 0.000 1.006 45 K CA -0.705 55.660 56.287 0.130 0.000 0.869 45 K CB 1.358 33.924 32.500 0.110 0.000 1.499 45 K HN 0.369 nan 8.250 nan 0.000 0.403 46 M N 3.071 122.730 119.600 0.098 0.000 2.326 46 M HA 0.479 4.948 4.480 -0.019 0.000 0.292 46 M C -1.312 174.991 176.300 0.005 0.000 1.081 46 M CA -0.808 54.553 55.300 0.102 0.000 0.919 46 M CB 1.934 34.665 32.600 0.217 0.000 1.634 46 M HN 0.556 nan 8.290 nan 0.000 0.451 47 I N -0.193 120.326 120.570 -0.084 0.000 2.894 47 I HA 1.073 5.232 4.170 -0.019 0.000 0.302 47 I C -0.554 175.333 176.117 -0.383 0.000 1.188 47 I CA -0.501 60.648 61.300 -0.253 0.000 1.014 47 I CB 2.399 40.313 38.000 -0.144 0.000 1.242 47 I HN 0.627 nan 8.210 nan 0.000 0.430 48 G N 0.938 109.392 108.800 -0.577 0.000 2.690 48 G HA2 0.769 4.718 3.960 -0.019 0.000 0.291 48 G HA3 0.769 4.718 3.960 -0.019 0.000 0.291 48 G C -0.942 173.792 174.900 -0.278 0.000 1.403 48 G CA -0.283 44.545 45.100 -0.452 0.000 0.864 48 G HN 1.077 nan 8.290 nan 0.000 0.480 49 G N -0.857 107.859 108.800 -0.140 0.000 3.382 49 G HA2 0.459 4.407 3.960 -0.019 0.000 0.183 49 G HA3 0.459 4.407 3.960 -0.019 0.000 0.183 49 G C -0.956 173.926 174.900 -0.030 0.000 1.246 49 G CA -0.453 44.599 45.100 -0.080 0.000 0.828 49 G HN 0.638 nan 8.290 nan 0.000 0.728 50 I N 1.731 122.291 120.570 -0.017 0.000 2.322 50 I HA 0.482 4.640 4.170 -0.019 0.000 0.292 50 I C 1.118 177.242 176.117 0.013 0.000 1.060 50 I CA 1.434 62.735 61.300 0.001 0.000 1.309 50 I CB 0.892 38.890 38.000 -0.004 0.000 1.415 50 I HN 1.081 nan 8.210 nan 0.000 0.492 51 G N 3.792 112.610 108.800 0.031 0.000 2.176 51 G HA2 0.093 4.042 3.960 -0.019 0.000 0.232 51 G HA3 0.093 4.042 3.960 -0.019 0.000 0.232 51 G C 0.406 175.343 174.900 0.062 0.000 0.986 51 G CA -0.230 44.894 45.100 0.039 0.000 0.643 51 G HN 1.504 nan 8.290 nan 0.000 0.522 52 G N -1.455 107.405 108.800 0.100 0.000 2.316 52 G HA2 0.467 4.416 3.960 -0.019 0.000 0.468 52 G HA3 0.467 4.416 3.960 -0.019 0.000 0.468 52 G C -0.677 174.347 174.900 0.207 0.000 1.523 52 G CA -0.409 44.791 45.100 0.166 0.000 0.972 52 G HN 0.907 nan 8.290 nan 0.000 0.667 53 F N 0.657 120.610 119.950 0.005 0.000 2.443 53 F HA 0.639 5.153 4.527 -0.021 0.000 0.353 53 F C 1.333 177.138 175.800 0.007 0.000 1.101 53 F CA -0.301 57.703 58.000 0.008 0.000 1.226 53 F CB 1.191 40.197 39.000 0.011 0.000 1.140 53 F HN 0.571 nan 8.300 nan 0.000 0.557 54 I N 1.430 122.052 120.570 0.088 0.000 2.646 54 I HA 0.567 4.725 4.170 -0.019 0.000 0.299 54 I C -1.165 174.988 176.117 0.061 0.000 1.036 54 I CA -1.122 60.215 61.300 0.062 0.000 1.074 54 I CB 1.892 39.900 38.000 0.014 0.000 1.258 54 I HN 0.201 nan 8.210 nan 0.000 0.430 55 K N 5.944 126.379 120.400 0.060 0.000 2.234 55 K HA 0.570 4.879 4.320 -0.019 0.000 0.277 55 K C -0.297 176.318 176.600 0.026 0.000 1.038 55 K CA -0.597 55.729 56.287 0.065 0.000 0.888 55 K CB 1.739 34.290 32.500 0.086 0.000 1.091 55 K HN 0.699 nan 8.250 nan 0.000 0.467 56 V N -0.104 119.829 119.914 0.032 0.000 3.103 56 V HA 0.672 4.780 4.120 -0.019 0.000 0.318 56 V C -0.316 175.805 176.094 0.045 0.000 1.114 56 V CA -1.272 61.026 62.300 -0.003 0.000 1.020 56 V CB 2.011 33.831 31.823 -0.006 0.000 1.085 56 V HN 0.765 nan 8.190 nan 0.000 0.446 57 R N 1.487 121.989 120.500 0.003 0.000 2.387 57 R HA 0.527 4.856 4.340 -0.019 0.000 0.314 57 R C -0.628 175.848 176.300 0.293 0.000 0.958 57 R CA -0.534 55.672 56.100 0.177 0.000 0.846 57 R CB 1.649 31.876 30.300 -0.122 0.000 1.147 57 R HN 0.939 nan 8.270 nan 0.000 0.447 58 Q N 2.140 122.146 119.800 0.343 0.000 2.332 58 Q HA 0.165 4.494 4.340 -0.019 0.000 0.263 58 Q C -1.509 174.725 176.000 0.390 0.000 0.979 58 Q CA 0.191 56.166 55.803 0.288 0.000 0.885 58 Q CB 0.573 29.428 28.738 0.195 0.000 1.218 58 Q HN 0.600 nan 8.270 nan 0.000 0.405 59 Y N 2.396 122.757 120.300 0.101 0.000 2.330 59 Y HA 0.264 4.804 4.550 -0.016 0.000 0.324 59 Y C -1.133 174.802 175.900 0.058 0.000 1.093 59 Y CA -1.019 57.138 58.100 0.095 0.000 1.103 59 Y CB 1.731 40.238 38.460 0.079 0.000 1.183 59 Y HN 0.712 nan 8.280 nan 0.000 0.433 60 D N 0.988 121.489 120.400 0.168 0.000 2.494 60 D HA 0.289 4.917 4.640 -0.019 0.000 0.259 60 D C -0.376 175.979 176.300 0.091 0.000 1.109 60 D CA -0.432 53.631 54.000 0.104 0.000 1.040 60 D CB 0.560 41.399 40.800 0.064 0.000 1.175 60 D HN 0.397 nan 8.370 nan 0.000 0.584 61 Q N -0.484 119.354 119.800 0.064 0.000 2.416 61 Q HA -0.211 4.118 4.340 -0.019 0.000 0.319 61 Q C -0.892 175.148 176.000 0.067 0.000 1.318 61 Q CA 0.546 56.381 55.803 0.053 0.000 0.915 61 Q CB -0.959 27.802 28.738 0.038 0.000 1.184 61 Q HN 0.444 nan 8.270 nan 0.000 0.444 62 I N 0.930 121.546 120.570 0.077 0.000 2.412 62 I HA 0.277 4.435 4.170 -0.019 0.000 0.296 62 I C 0.043 176.188 176.117 0.048 0.000 0.987 62 I CA -0.906 60.441 61.300 0.078 0.000 1.180 62 I CB 1.309 39.368 38.000 0.098 0.000 1.340 62 I HN 0.103 nan 8.210 nan 0.000 0.455 63 L N 7.787 129.033 121.223 0.039 0.000 2.357 63 L HA 0.605 4.934 4.340 -0.019 0.000 0.273 63 L C -0.802 176.080 176.870 0.019 0.000 1.080 63 L CA 0.101 54.957 54.840 0.027 0.000 0.803 63 L CB 1.212 43.285 42.059 0.023 0.000 1.174 63 L HN 0.499 nan 8.230 nan 0.000 0.443 64 I N 2.602 123.183 120.570 0.019 0.000 2.827 64 I HA 0.366 4.524 4.170 -0.019 0.000 0.298 64 I C -1.446 174.685 176.117 0.024 0.000 1.235 64 I CA -0.550 60.759 61.300 0.014 0.000 1.021 64 I CB 2.243 40.249 38.000 0.010 0.000 1.259 64 I HN 0.707 nan 8.210 nan 0.000 0.427 65 E N 6.264 126.479 120.200 0.024 0.000 2.145 65 E HA 0.500 4.838 4.350 -0.019 0.000 0.262 65 E C -1.578 175.048 176.600 0.043 0.000 0.883 65 E CA -0.532 55.892 56.400 0.040 0.000 0.748 65 E CB 1.241 30.960 29.700 0.032 0.000 1.140 65 E HN 0.391 nan 8.360 nan 0.000 0.417 66 I N 4.240 124.851 120.570 0.069 0.000 2.312 66 I HA 0.159 4.317 4.170 -0.019 0.000 0.290 66 I C 0.149 176.278 176.117 0.021 0.000 1.008 66 I CA -0.306 61.014 61.300 0.033 0.000 1.226 66 I CB 1.319 39.325 38.000 0.010 0.000 1.371 66 I HN 0.738 nan 8.210 nan 0.000 0.468 67 C N 6.251 125.546 119.300 -0.008 0.000 3.860 67 C HA -0.146 4.303 4.460 -0.019 0.000 0.292 67 C C 1.384 176.415 174.990 0.068 0.000 1.445 67 C CA 0.861 59.869 59.018 -0.017 0.000 2.040 67 C CB -2.612 25.072 27.740 -0.093 0.000 1.314 67 C HN 1.371 nan 8.230 nan 0.000 0.678 68 G N 0.553 109.427 108.800 0.124 0.000 2.291 68 G HA2 -0.180 3.769 3.960 -0.019 0.000 0.271 68 G HA3 -0.180 3.769 3.960 -0.019 0.000 0.271 68 G C -0.527 174.552 174.900 0.298 0.000 1.099 68 G CA 0.471 45.667 45.100 0.159 0.000 0.919 68 G HN 0.983 nan 8.290 nan 0.000 0.496 69 H N -0.714 118.356 119.070 -0.000 0.000 2.840 69 H HA 0.546 5.090 4.556 -0.019 0.000 0.340 69 H C 0.112 175.440 175.328 0.000 0.000 1.004 69 H CA -0.649 55.399 56.048 -0.000 0.000 1.288 69 H CB 1.412 31.173 29.762 -0.001 0.000 1.607 69 H HN 0.289 nan 8.280 nan 0.000 0.522 70 K N 1.561 121.966 120.400 0.009 0.000 2.118 70 K HA 0.852 5.160 4.320 -0.019 0.000 0.267 70 K C -0.920 175.693 176.600 0.022 0.000 0.991 70 K CA -0.568 55.728 56.287 0.015 0.000 0.916 70 K CB 1.347 33.843 32.500 -0.007 0.000 1.041 70 K HN 0.675 nan 8.250 nan 0.000 0.455 71 A N 2.976 125.812 122.820 0.026 0.000 2.547 71 A HA 0.374 4.682 4.320 -0.019 0.000 0.298 71 A C -1.498 176.100 177.584 0.024 0.000 1.062 71 A CA -0.789 51.264 52.037 0.026 0.000 0.748 71 A CB 0.748 19.772 19.000 0.040 0.000 1.288 71 A HN 0.487 nan 8.150 nan 0.000 0.396 72 I N 2.145 122.728 120.570 0.022 0.000 2.336 72 I HA 0.689 4.848 4.170 -0.019 0.000 0.292 72 I C 0.751 176.884 176.117 0.028 0.000 0.991 72 I CA 0.142 61.458 61.300 0.026 0.000 1.227 72 I CB 0.795 38.809 38.000 0.024 0.000 1.366 72 I HN 0.895 nan 8.210 nan 0.000 0.466 73 G N 4.064 112.884 108.800 0.033 0.000 2.649 73 G HA2 0.518 4.467 3.960 -0.019 0.000 0.290 73 G HA3 0.518 4.467 3.960 -0.019 0.000 0.290 73 G C -1.115 173.812 174.900 0.046 0.000 1.426 73 G CA -0.460 44.660 45.100 0.033 0.000 0.794 73 G HN 0.423 nan 8.290 nan 0.000 0.483 74 T N 0.046 114.628 114.554 0.047 0.000 2.869 74 T HA 0.536 4.875 4.350 -0.019 0.000 0.295 74 T C -0.019 174.712 174.700 0.052 0.000 0.987 74 T CA -0.262 61.878 62.100 0.067 0.000 1.109 74 T CB 1.699 70.603 68.868 0.060 0.000 0.932 74 T HN 0.419 nan 8.240 nan 0.000 0.518 75 V N 3.597 123.547 119.914 0.060 0.000 2.864 75 V HA 0.592 4.700 4.120 -0.019 0.000 0.314 75 V C -0.530 175.570 176.094 0.010 0.000 1.073 75 V CA -1.038 61.268 62.300 0.009 0.000 0.956 75 V CB 1.913 33.715 31.823 -0.035 0.000 1.023 75 V HN 0.725 nan 8.190 nan 0.000 0.435 76 L N 3.427 124.635 121.223 -0.024 0.000 2.381 76 L HA 0.719 5.047 4.340 -0.019 0.000 0.274 76 L C -0.984 175.839 176.870 -0.078 0.000 0.988 76 L CA -0.863 53.967 54.840 -0.017 0.000 0.824 76 L CB 1.875 43.939 42.059 0.008 0.000 1.263 76 L HN 0.276 nan 8.230 nan 0.000 0.410 77 V N 1.663 121.511 119.914 -0.110 0.000 2.398 77 V HA 0.950 5.059 4.120 -0.019 0.000 0.286 77 V C 0.459 176.467 176.094 -0.142 0.000 1.026 77 V CA -0.194 62.007 62.300 -0.166 0.000 0.868 77 V CB 1.167 32.828 31.823 -0.269 0.000 0.982 77 V HN 0.997 nan 8.190 nan 0.000 0.443 78 G N 4.707 113.438 108.800 -0.115 0.000 2.550 78 G HA2 0.569 4.518 3.960 -0.019 0.000 0.293 78 G HA3 0.569 4.518 3.960 -0.019 0.000 0.293 78 G C -3.303 171.553 174.900 -0.073 0.000 1.402 78 G CA -0.832 44.213 45.100 -0.092 0.000 0.784 78 G HN 0.434 nan 8.290 nan 0.000 0.482 79 P HA 0.239 nan 4.420 nan 0.000 0.260 79 P C -0.350 176.928 177.300 -0.036 0.000 1.651 79 P CA 0.395 63.469 63.100 -0.043 0.000 1.139 79 P CB 0.549 32.230 31.700 -0.032 0.000 1.756 80 T N 3.247 117.777 114.554 -0.040 0.000 2.863 80 T HA 0.469 4.808 4.350 -0.019 0.000 0.285 80 T C -1.509 173.172 174.700 -0.032 0.000 1.009 80 T CA -2.245 59.834 62.100 -0.035 0.000 0.989 80 T CB 1.564 70.407 68.868 -0.040 0.000 1.004 80 T HN 0.014 nan 8.240 nan 0.000 0.455 81 P HA 0.050 nan 4.420 nan 0.000 0.217 81 P C 0.594 177.880 177.300 -0.024 0.000 1.151 81 P CA 0.804 63.891 63.100 -0.023 0.000 0.828 81 P CB -0.240 31.449 31.700 -0.018 0.000 0.788 82 V N -3.020 116.878 119.914 -0.026 0.000 2.881 82 V HA 0.565 4.674 4.120 -0.019 0.000 0.316 82 V C -0.335 175.740 176.094 -0.032 0.000 1.070 82 V CA -1.320 60.964 62.300 -0.026 0.000 0.976 82 V CB 1.499 33.308 31.823 -0.023 0.000 1.038 82 V HN -0.163 nan 8.190 nan 0.000 0.446 83 N N 1.900 120.580 118.700 -0.032 0.000 2.419 83 N HA 0.563 5.292 4.740 -0.019 0.000 0.264 83 N C -0.994 174.496 175.510 -0.033 0.000 1.031 83 N CA -0.024 53.004 53.050 -0.037 0.000 0.951 83 N CB 1.660 40.124 38.487 -0.039 0.000 1.101 83 N HN 0.673 nan 8.380 nan 0.000 0.488 84 I N 3.260 123.809 120.570 -0.034 0.000 2.354 84 I HA 0.243 4.402 4.170 -0.019 0.000 0.292 84 I C -0.254 175.845 176.117 -0.029 0.000 0.989 84 I CA -0.528 60.753 61.300 -0.031 0.000 1.188 84 I CB 1.121 39.101 38.000 -0.033 0.000 1.342 84 I HN 0.255 nan 8.210 nan 0.000 0.457 85 I N 6.466 127.021 120.570 -0.026 0.000 2.306 85 I HA 0.407 4.565 4.170 -0.019 0.000 0.288 85 I C 0.860 176.965 176.117 -0.020 0.000 1.036 85 I CA -0.386 60.901 61.300 -0.021 0.000 1.221 85 I CB 0.125 38.113 38.000 -0.021 0.000 1.385 85 I HN 0.580 nan 8.210 nan 0.000 0.472 86 G N 5.620 114.410 108.800 -0.017 0.000 2.537 86 G HA2 0.367 4.316 3.960 -0.019 0.000 0.297 86 G HA3 0.367 4.316 3.960 -0.019 0.000 0.297 86 G C 0.808 175.701 174.900 -0.011 0.000 1.310 86 G CA -0.570 44.520 45.100 -0.016 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N -0.057 120.438 120.500 -0.009 0.000 2.237 87 R HA -0.106 4.222 4.340 -0.019 0.000 0.219 87 R C 2.145 178.445 176.300 -0.001 0.000 1.080 87 R CA 1.139 57.235 56.100 -0.005 0.000 0.995 87 R CB -0.102 30.195 30.300 -0.005 0.000 0.875 87 R HN 0.659 nan 8.270 nan 0.000 0.462 88 N N 1.031 119.732 118.700 0.001 0.000 2.364 88 N HA -0.168 4.560 4.740 -0.019 0.000 0.183 88 N C 1.344 176.860 175.510 0.009 0.000 1.022 88 N CA 1.457 54.510 53.050 0.006 0.000 0.883 88 N CB -0.179 38.313 38.487 0.008 0.000 0.965 88 N HN 0.291 nan 8.380 nan 0.000 0.438 89 L N -0.932 120.296 121.223 0.008 0.000 2.577 89 L HA 0.294 4.623 4.340 -0.019 0.000 0.225 89 L C 2.098 178.976 176.870 0.014 0.000 1.053 89 L CA -0.047 54.800 54.840 0.013 0.000 0.866 89 L CB -0.003 42.062 42.059 0.010 0.000 1.132 89 L HN 0.002 nan 8.230 nan 0.000 0.486 90 L N -0.390 120.836 121.223 0.005 0.000 2.275 90 L HA -0.139 4.189 4.340 -0.019 0.000 0.215 90 L C 2.456 179.331 176.870 0.008 0.000 1.119 90 L CA 1.089 55.930 54.840 0.001 0.000 0.790 90 L CB -0.387 41.667 42.059 -0.008 0.000 0.919 90 L HN 0.224 nan 8.230 nan 0.000 0.443 91 T N -1.177 113.382 114.554 0.009 0.000 2.904 91 T HA -0.162 4.177 4.350 -0.019 0.000 0.267 91 T C 1.875 176.587 174.700 0.020 0.000 1.059 91 T CA 1.126 63.233 62.100 0.010 0.000 1.137 91 T CB 0.104 68.976 68.868 0.007 0.000 0.879 91 T HN 0.349 nan 8.240 nan 0.000 0.467 92 Q N 0.280 120.096 119.800 0.026 0.000 2.172 92 Q HA 0.028 4.356 4.340 -0.019 0.000 0.200 92 Q C 2.043 178.080 176.000 0.061 0.000 0.964 92 Q CA 1.044 56.868 55.803 0.035 0.000 0.855 92 Q CB -0.131 28.626 28.738 0.032 0.000 0.918 92 Q HN 0.701 nan 8.270 nan 0.000 0.444 93 I N -4.198 116.426 120.570 0.090 0.000 3.735 93 I HA 0.339 4.497 4.170 -0.019 0.000 0.310 93 I C 0.976 177.188 176.117 0.158 0.000 1.270 93 I CA 0.618 62.038 61.300 0.200 0.000 1.207 93 I CB -0.016 38.115 38.000 0.218 0.000 1.013 93 I HN 0.164 nan 8.210 nan 0.000 0.452 94 G N 0.864 109.710 108.800 0.077 0.000 2.176 94 G HA2 -0.327 3.621 3.960 -0.019 0.000 0.253 94 G HA3 -0.327 3.621 3.960 -0.019 0.000 0.253 94 G C 0.482 175.397 174.900 0.025 0.000 0.979 94 G CA 0.018 45.149 45.100 0.051 0.000 0.641 94 G HN 0.574 nan 8.290 nan 0.000 0.530 95 C N 3.161 122.468 119.300 0.012 0.000 2.517 95 C HA 0.536 4.985 4.460 -0.019 0.000 0.403 95 C C 1.285 176.269 174.990 -0.010 0.000 1.467 95 C CA 1.123 60.136 59.018 -0.008 0.000 1.542 95 C CB -1.431 26.299 27.740 -0.017 0.000 2.482 95 C HN 1.001 nan 8.230 nan 0.000 0.610 96 T N 5.658 120.203 114.554 -0.014 0.000 2.900 96 T HA 0.548 4.886 4.350 -0.019 0.000 0.295 96 T C -0.571 174.117 174.700 -0.021 0.000 1.044 96 T CA -1.039 61.049 62.100 -0.020 0.000 0.995 96 T CB 1.153 70.004 68.868 -0.028 0.000 1.072 96 T HN 0.402 nan 8.240 nan 0.000 0.473 97 L N 2.424 123.634 121.223 -0.021 0.000 2.452 97 L HA 0.501 4.830 4.340 -0.019 0.000 0.267 97 L C -0.182 176.669 176.870 -0.031 0.000 1.188 97 L CA 0.270 55.108 54.840 -0.005 0.000 0.821 97 L CB 0.126 42.197 42.059 0.020 0.000 1.102 97 L HN 0.886 nan 8.230 nan 0.000 0.470 98 N N 2.523 121.222 118.700 -0.002 0.000 2.406 98 N HA 0.650 5.379 4.740 -0.019 0.000 0.283 98 N C -1.298 174.263 175.510 0.085 0.000 1.074 98 N CA -0.579 52.446 53.050 -0.041 0.000 0.916 98 N CB 1.773 40.245 38.487 -0.026 0.000 1.639 98 N HN 0.380 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.515 4.527 -0.019 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574