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 3kf0_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 0.000 177.311 177.300 0.019 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 0.964 120.780 119.800 0.026 0.000 2.333 2 Q HA 0.651 4.990 4.340 -0.003 0.000 0.265 2 Q C -1.181 174.840 176.000 0.034 0.000 0.989 2 Q CA -0.636 55.184 55.803 0.027 0.000 0.842 2 Q CB 1.041 29.800 28.738 0.035 0.000 1.262 2 Q HN 0.405 nan 8.270 nan 0.000 0.451 3 I N 4.183 124.769 120.570 0.026 0.000 2.355 3 I HA 0.253 4.422 4.170 -0.003 0.000 0.288 3 I C 0.508 176.644 176.117 0.031 0.000 0.999 3 I CA -0.618 60.701 61.300 0.031 0.000 1.163 3 I CB 1.712 39.720 38.000 0.013 0.000 1.316 3 I HN 0.685 nan 8.210 nan 0.000 0.454 4 T N 3.566 118.160 114.554 0.067 0.000 2.788 4 T HA 0.482 4.830 4.350 -0.003 0.000 0.280 4 T C 0.465 175.153 174.700 -0.019 0.000 0.984 4 T CA -0.567 61.568 62.100 0.058 0.000 0.972 4 T CB 1.309 70.332 68.868 0.258 0.000 1.039 4 T HN 0.479 nan 8.240 nan 0.000 0.530 5 L N -0.481 120.604 121.223 -0.230 0.000 3.014 5 L HA 0.334 4.672 4.340 -0.003 0.000 0.263 5 L C 1.064 177.759 176.870 -0.291 0.000 1.207 5 L CA -0.572 54.118 54.840 -0.250 0.000 1.017 5 L CB -0.154 41.742 42.059 -0.273 0.000 1.360 5 L HN 0.751 nan 8.230 nan 0.000 0.560 6 W N 1.091 122.385 121.300 -0.009 0.000 2.402 6 W HA -0.044 4.615 4.660 -0.002 0.000 0.286 6 W C 1.072 177.585 176.519 -0.010 0.000 1.221 6 W CA 0.435 57.774 57.345 -0.010 0.000 1.257 6 W CB -0.023 29.433 29.460 -0.007 0.000 1.120 6 W HN -0.016 nan 8.180 nan 0.000 0.551 7 K N -0.033 120.470 120.400 0.173 0.000 2.306 7 K HA 0.435 4.754 4.320 -0.003 0.000 0.236 7 K C -0.083 176.538 176.600 0.036 0.000 1.013 7 K CA -1.189 55.153 56.287 0.091 0.000 0.857 7 K CB 1.263 33.815 32.500 0.088 0.000 1.214 7 K HN -0.343 nan 8.250 nan 0.000 0.449 8 R N 2.120 122.632 120.500 0.020 0.000 2.538 8 R HA 0.009 4.347 4.340 -0.003 0.000 0.282 8 R C -1.948 174.355 176.300 0.005 0.000 1.009 8 R CA -0.933 55.168 56.100 0.002 0.000 1.063 8 R CB -0.099 30.201 30.300 0.001 0.000 0.945 8 R HN 0.318 nan 8.270 nan 0.000 0.414 9 P HA 0.052 nan 4.420 nan 0.000 0.237 9 P C -0.805 176.494 177.300 -0.001 0.000 1.788 9 P CA 0.264 63.363 63.100 -0.003 0.000 1.061 9 P CB 0.088 31.779 31.700 -0.014 0.000 1.967 10 L N 3.087 124.313 121.223 0.005 0.000 2.275 10 L HA 0.461 4.799 4.340 -0.003 0.000 0.288 10 L C 0.846 177.720 176.870 0.007 0.000 1.046 10 L CA -0.845 53.997 54.840 0.004 0.000 0.805 10 L CB 1.648 43.710 42.059 0.005 0.000 1.193 10 L HN 0.098 nan 8.230 nan 0.000 0.426 11 V N -0.491 119.426 119.914 0.005 0.000 3.126 11 V HA 0.620 4.738 4.120 -0.003 0.000 0.314 11 V C 0.003 176.102 176.094 0.009 0.000 1.138 11 V CA -0.668 61.638 62.300 0.010 0.000 1.034 11 V CB 1.909 33.738 31.823 0.010 0.000 1.075 11 V HN 0.601 nan 8.190 nan 0.000 0.442 12 T N 3.651 118.212 114.554 0.013 0.000 2.817 12 T HA 0.665 5.013 4.350 -0.003 0.000 0.293 12 T C -0.016 174.692 174.700 0.014 0.000 0.964 12 T CA 0.172 62.278 62.100 0.011 0.000 1.085 12 T CB 0.425 69.300 68.868 0.012 0.000 0.921 12 T HN 0.918 nan 8.240 nan 0.000 0.502 13 I N -0.191 120.384 120.570 0.008 0.000 2.957 13 I HA 0.818 4.986 4.170 -0.003 0.000 0.310 13 I C -0.705 175.414 176.117 0.003 0.000 1.063 13 I CA -1.310 59.995 61.300 0.009 0.000 1.033 13 I CB 2.251 40.253 38.000 0.004 0.000 1.230 13 I HN 0.373 nan 8.210 nan 0.000 0.447 14 K N 4.371 124.773 120.400 0.003 0.000 2.471 14 K HA 0.711 5.029 4.320 -0.003 0.000 0.252 14 K C -1.942 174.654 176.600 -0.008 0.000 0.938 14 K CA -0.657 55.628 56.287 -0.003 0.000 0.796 14 K CB 2.320 34.819 32.500 -0.000 0.000 1.161 14 K HN 0.829 nan 8.250 nan 0.000 0.425 15 I N 2.693 123.253 120.570 -0.017 0.000 2.607 15 I HA 0.382 4.550 4.170 -0.003 0.000 0.290 15 I C 0.300 176.397 176.117 -0.033 0.000 1.129 15 I CA -0.001 61.283 61.300 -0.026 0.000 1.042 15 I CB 1.868 39.847 38.000 -0.036 0.000 1.242 15 I HN 0.873 nan 8.210 nan 0.000 0.421 16 G N 4.770 113.549 108.800 -0.034 0.000 2.341 16 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.292 16 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.292 16 G C 1.050 175.936 174.900 -0.024 0.000 1.021 16 G CA 0.607 45.687 45.100 -0.033 0.000 0.905 16 G HN 2.091 nan 8.290 nan 0.000 0.508 17 G N -2.037 106.753 108.800 -0.018 0.000 2.189 17 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.267 17 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.267 17 G C 0.289 175.181 174.900 -0.014 0.000 0.975 17 G CA 1.164 46.256 45.100 -0.014 0.000 0.644 17 G HN 1.172 nan 8.290 nan 0.000 0.537 18 Q N -0.357 119.433 119.800 -0.017 0.000 2.282 18 Q HA 0.664 5.002 4.340 -0.003 0.000 0.260 18 Q C 0.215 176.207 176.000 -0.014 0.000 0.964 18 Q CA -0.721 55.072 55.803 -0.017 0.000 0.880 18 Q CB 1.844 30.568 28.738 -0.022 0.000 1.286 18 Q HN 0.345 nan 8.270 nan 0.000 0.445 19 L N 2.617 123.834 121.223 -0.010 0.000 2.326 19 L HA 0.426 4.764 4.340 -0.003 0.000 0.278 19 L C -0.048 176.817 176.870 -0.009 0.000 1.092 19 L CA -0.019 54.817 54.840 -0.007 0.000 0.810 19 L CB 0.529 42.586 42.059 -0.004 0.000 1.153 19 L HN 0.458 nan 8.230 nan 0.000 0.439 20 K N 1.948 122.343 120.400 -0.008 0.000 2.480 20 K HA 0.398 4.716 4.320 -0.003 0.000 0.258 20 K C -1.205 175.392 176.600 -0.005 0.000 0.990 20 K CA -0.876 55.405 56.287 -0.009 0.000 0.857 20 K CB 2.656 35.148 32.500 -0.014 0.000 1.384 20 K HN 0.441 nan 8.250 nan 0.000 0.446 21 E N 1.004 121.201 120.200 -0.005 0.000 2.197 21 E HA 0.542 4.890 4.350 -0.003 0.000 0.281 21 E C -1.505 175.092 176.600 -0.005 0.000 0.995 21 E CA -0.558 55.840 56.400 -0.003 0.000 0.808 21 E CB 1.285 30.983 29.700 -0.002 0.000 1.093 21 E HN 0.615 nan 8.360 nan 0.000 0.394 22 A N 3.939 126.757 122.820 -0.004 0.000 2.515 22 A HA 0.545 4.863 4.320 -0.003 0.000 0.296 22 A C -1.708 175.873 177.584 -0.006 0.000 1.094 22 A CA -0.799 51.235 52.037 -0.006 0.000 0.718 22 A CB 1.363 20.359 19.000 -0.006 0.000 1.307 22 A HN 0.572 nan 8.150 nan 0.000 0.408 23 L N 1.408 122.625 121.223 -0.009 0.000 2.264 23 L HA 0.521 4.859 4.340 -0.003 0.000 0.289 23 L C -0.757 176.105 176.870 -0.014 0.000 1.044 23 L CA -0.241 54.592 54.840 -0.011 0.000 0.807 23 L CB 0.652 42.702 42.059 -0.014 0.000 1.192 23 L HN 0.581 nan 8.230 nan 0.000 0.425 24 L N 5.002 126.216 121.223 -0.015 0.000 2.369 24 L HA 0.281 4.619 4.340 -0.003 0.000 0.279 24 L C -0.479 176.378 176.870 -0.021 0.000 1.108 24 L CA -0.001 54.828 54.840 -0.018 0.000 0.852 24 L CB 0.368 42.415 42.059 -0.020 0.000 1.169 24 L HN 0.594 nan 8.230 nan 0.000 0.452 25 D N 1.745 122.133 120.400 -0.021 0.000 2.389 25 D HA 0.107 4.745 4.640 -0.003 0.000 0.256 25 D C 1.039 177.326 176.300 -0.021 0.000 1.239 25 D CA -0.418 53.568 54.000 -0.023 0.000 0.925 25 D CB 1.427 42.213 40.800 -0.023 0.000 1.145 25 D HN 0.555 nan 8.370 nan 0.000 0.542 26 T N -0.286 114.255 114.554 -0.022 0.000 3.072 26 T HA 0.076 4.425 4.350 -0.003 0.000 0.266 26 T C 1.574 176.263 174.700 -0.018 0.000 1.127 26 T CA 0.557 62.647 62.100 -0.017 0.000 1.107 26 T CB 0.127 68.987 68.868 -0.013 0.000 0.910 26 T HN 0.297 nan 8.240 nan 0.000 0.513 27 G N 0.408 109.193 108.800 -0.024 0.000 3.141 27 G HA2 0.547 4.506 3.960 -0.003 0.000 0.218 27 G HA3 0.547 4.506 3.960 -0.003 0.000 0.218 27 G C 0.299 175.182 174.900 -0.027 0.000 1.170 27 G CA -0.037 45.047 45.100 -0.027 0.000 0.769 27 G HN 0.784 nan 8.290 nan 0.000 0.546 28 A N 0.253 123.060 122.820 -0.022 0.000 2.304 28 A HA 0.558 4.876 4.320 -0.003 0.000 0.314 28 A C 0.540 178.117 177.584 -0.012 0.000 1.187 28 A CA -0.503 51.522 52.037 -0.021 0.000 0.810 28 A CB 1.081 20.070 19.000 -0.020 0.000 1.183 28 A HN 0.018 nan 8.150 nan 0.000 0.487 29 D N 0.883 121.277 120.400 -0.009 0.000 2.117 29 D HA -0.049 4.589 4.640 -0.003 0.000 0.198 29 D C 0.062 176.365 176.300 0.005 0.000 0.982 29 D CA 1.636 55.636 54.000 -0.000 0.000 0.828 29 D CB 0.259 41.062 40.800 0.004 0.000 0.967 29 D HN 0.640 nan 8.370 nan 0.000 0.464 30 D N -0.714 119.689 120.400 0.005 0.000 2.414 30 D HA 0.263 4.901 4.640 -0.003 0.000 0.241 30 D C -0.366 175.939 176.300 0.009 0.000 1.008 30 D CA -0.343 53.665 54.000 0.013 0.000 1.001 30 D CB 1.574 42.386 40.800 0.021 0.000 1.277 30 D HN -0.253 nan 8.370 nan 0.000 0.538 31 T N 0.570 115.133 114.554 0.016 0.000 2.767 31 T HA 0.447 4.795 4.350 -0.003 0.000 0.288 31 T C -0.175 174.535 174.700 0.017 0.000 0.963 31 T CA -0.466 61.641 62.100 0.013 0.000 1.019 31 T CB 0.863 69.740 68.868 0.015 0.000 0.923 31 T HN 0.048 nan 8.240 nan 0.000 0.468 32 V N 5.479 125.396 119.914 0.006 0.000 2.525 32 V HA 0.484 4.602 4.120 -0.003 0.000 0.299 32 V C -0.330 175.761 176.094 -0.004 0.000 1.034 32 V CA -0.890 61.413 62.300 0.005 0.000 0.863 32 V CB 1.439 33.261 31.823 -0.002 0.000 0.999 32 V HN 0.730 nan 8.190 nan 0.000 0.423 33 L N 2.781 124.001 121.223 -0.006 0.000 2.334 33 L HA 0.598 4.936 4.340 -0.003 0.000 0.272 33 L C 0.495 177.351 176.870 -0.024 0.000 1.020 33 L CA -0.801 54.028 54.840 -0.018 0.000 0.812 33 L CB 1.765 43.808 42.059 -0.026 0.000 1.264 33 L HN 0.592 nan 8.230 nan 0.000 0.439 34 E N 0.633 120.818 120.200 -0.026 0.000 2.418 34 E HA -0.026 4.322 4.350 -0.003 0.000 0.261 34 E C -0.366 176.211 176.600 -0.038 0.000 1.070 34 E CA -0.280 56.102 56.400 -0.029 0.000 0.931 34 E CB 0.460 30.145 29.700 -0.025 0.000 0.954 34 E HN 0.324 nan 8.360 nan 0.000 0.439 35 E N 2.610 122.786 120.200 -0.040 0.000 2.900 35 E HA -0.109 4.239 4.350 -0.003 0.000 0.259 35 E C -0.643 175.926 176.600 -0.052 0.000 0.918 35 E CA 1.071 57.442 56.400 -0.049 0.000 0.960 35 E CB -0.019 29.655 29.700 -0.043 0.000 0.908 35 E HN 0.464 nan 8.360 nan 0.000 0.511 36 M N 1.685 121.245 119.600 -0.067 0.000 3.147 36 M HA 0.438 4.916 4.480 -0.003 0.000 0.276 36 M C -1.418 174.823 176.300 -0.098 0.000 1.211 36 M CA -0.932 54.323 55.300 -0.074 0.000 0.820 36 M CB 1.379 33.931 32.600 -0.081 0.000 1.621 36 M HN 0.152 nan 8.290 nan 0.000 0.507 37 N N 0.417 119.056 118.700 -0.101 0.000 2.392 37 N HA 0.773 5.511 4.740 -0.003 0.000 0.283 37 N C -1.677 173.722 175.510 -0.186 0.000 1.003 37 N CA -0.537 52.445 53.050 -0.113 0.000 0.892 37 N CB 1.972 40.426 38.487 -0.056 0.000 1.193 37 N HN 0.433 nan 8.380 nan 0.000 0.487 38 L N 2.237 123.268 121.223 -0.321 0.000 2.323 38 L HA 0.698 5.036 4.340 -0.003 0.000 0.265 38 L C -1.959 174.783 176.870 -0.214 0.000 1.012 38 L CA -1.820 52.768 54.840 -0.420 0.000 0.820 38 L CB 1.754 43.248 42.059 -0.942 0.000 1.334 38 L HN 0.387 nan 8.230 nan 0.000 0.427 39 P HA 0.520 nan 4.420 nan 0.000 0.280 39 P C -0.206 177.202 177.300 0.180 0.000 1.272 39 P CA 0.014 63.143 63.100 0.048 0.000 0.819 39 P CB 1.358 33.074 31.700 0.026 0.000 1.122 40 G N 0.345 109.262 108.800 0.195 0.000 2.728 40 G HA2 -0.132 3.827 3.960 -0.003 0.000 0.294 40 G HA3 -0.132 3.827 3.960 -0.003 0.000 0.294 40 G C -0.795 174.271 174.900 0.276 0.000 1.342 40 G CA -0.827 44.401 45.100 0.214 0.000 0.866 40 G HN 0.727 nan 8.290 nan 0.000 0.534 41 R N -0.263 120.337 120.500 0.167 0.000 2.500 41 R HA 0.576 4.914 4.340 -0.003 0.000 0.275 41 R C 0.390 176.710 176.300 0.033 0.000 1.051 41 R CA 0.010 56.152 56.100 0.070 0.000 1.088 41 R CB 0.906 31.184 30.300 -0.037 0.000 1.063 41 R HN 0.725 nan 8.270 nan 0.000 0.511 42 W N 1.324 122.465 121.300 -0.266 0.000 2.882 42 W HA 0.529 5.187 4.660 -0.004 0.000 0.345 42 W C -1.172 175.193 176.519 -0.257 0.000 1.125 42 W CA -1.067 55.983 57.345 -0.492 0.000 1.167 42 W CB 0.715 29.604 29.460 -0.951 0.000 1.431 42 W HN 0.512 nan 8.180 nan 0.000 0.543 43 K N 1.516 121.923 120.400 0.011 0.000 2.400 43 K HA 0.648 4.966 4.320 -0.003 0.000 0.246 43 K C -2.807 173.911 176.600 0.196 0.000 0.995 43 K CA -1.901 54.351 56.287 -0.058 0.000 0.840 43 K CB 2.255 34.715 32.500 -0.066 0.000 1.293 43 K HN 0.058 nan 8.250 nan 0.000 0.445 44 P HA 0.208 nan 4.420 nan 0.000 0.278 44 P C -1.403 175.978 177.300 0.136 0.000 1.238 44 P CA -0.302 62.931 63.100 0.223 0.000 0.794 44 P CB 1.119 32.891 31.700 0.120 0.000 0.955 45 K N 2.262 122.743 120.400 0.136 0.000 2.546 45 K HA 0.514 4.832 4.320 -0.003 0.000 0.264 45 K C -1.098 175.563 176.600 0.102 0.000 0.937 45 K CA -0.673 55.673 56.287 0.098 0.000 0.833 45 K CB 1.827 34.378 32.500 0.085 0.000 1.378 45 K HN 0.413 nan 8.250 nan 0.000 0.432 46 M N 5.306 124.973 119.600 0.112 0.000 2.364 46 M HA 0.478 4.956 4.480 -0.003 0.000 0.334 46 M C -0.494 175.933 176.300 0.211 0.000 1.107 46 M CA -0.990 54.409 55.300 0.164 0.000 0.988 46 M CB 1.415 34.107 32.600 0.154 0.000 1.673 46 M HN 0.559 nan 8.290 nan 0.000 0.441 47 I N -0.564 120.128 120.570 0.203 0.000 2.647 47 I HA 0.906 5.074 4.170 -0.003 0.000 0.295 47 I C -0.196 175.868 176.117 -0.088 0.000 1.078 47 I CA -0.817 60.541 61.300 0.096 0.000 1.048 47 I CB 2.111 40.125 38.000 0.023 0.000 1.239 47 I HN 0.650 nan 8.210 nan 0.000 0.421 48 G N 2.543 111.090 108.800 -0.422 0.000 2.371 48 G HA2 0.743 4.702 3.960 -0.003 0.000 0.326 48 G HA3 0.743 4.702 3.960 -0.003 0.000 0.326 48 G C -0.479 174.126 174.900 -0.491 0.000 1.127 48 G CA -0.488 43.983 45.100 -1.048 0.000 0.885 48 G HN 1.070 nan 8.290 nan 0.000 0.477 49 G N 0.004 108.559 108.800 -0.408 0.000 3.166 49 G HA2 0.418 4.376 3.960 -0.003 0.000 0.267 49 G HA3 0.418 4.376 3.960 -0.003 0.000 0.267 49 G C 0.597 175.387 174.900 -0.183 0.000 1.256 49 G CA -0.427 44.541 45.100 -0.220 0.000 0.859 49 G HN 0.527 nan 8.290 nan 0.000 0.590 50 I N 0.632 121.134 120.570 -0.113 0.000 2.286 50 I HA 0.052 4.220 4.170 -0.003 0.000 0.248 50 I C 2.414 178.492 176.117 -0.066 0.000 1.115 50 I CA 2.296 63.548 61.300 -0.079 0.000 1.392 50 I CB -0.110 37.857 38.000 -0.055 0.000 1.065 50 I HN 0.468 nan 8.210 nan 0.000 0.418 51 G N -1.083 107.679 108.800 -0.063 0.000 3.088 51 G HA2 0.517 4.475 3.960 -0.003 0.000 0.217 51 G HA3 0.517 4.475 3.960 -0.003 0.000 0.217 51 G C 0.661 175.549 174.900 -0.019 0.000 1.159 51 G CA 0.440 45.520 45.100 -0.033 0.000 0.760 51 G HN 0.796 nan 8.290 nan 0.000 0.550 52 G N -0.831 107.932 108.800 -0.061 0.000 2.260 52 G HA2 0.203 4.161 3.960 -0.003 0.000 0.250 52 G HA3 0.203 4.161 3.960 -0.003 0.000 0.250 52 G C -1.383 173.447 174.900 -0.117 0.000 1.340 52 G CA -1.074 44.028 45.100 0.003 0.000 1.056 52 G HN 0.134 nan 8.290 nan 0.000 0.471 53 F N 0.884 120.835 119.950 0.002 0.000 2.492 53 F HA 0.813 5.340 4.527 -0.000 0.000 0.327 53 F C 0.886 176.688 175.800 0.004 0.000 1.079 53 F CA -0.522 57.481 58.000 0.004 0.000 0.967 53 F CB 1.939 40.943 39.000 0.006 0.000 1.169 53 F HN 0.623 nan 8.300 nan 0.000 0.472 54 I N -0.861 119.809 120.570 0.166 0.000 2.785 54 I HA 0.589 4.758 4.170 -0.003 0.000 0.302 54 I C -1.315 174.867 176.117 0.108 0.000 1.069 54 I CA -1.093 60.269 61.300 0.103 0.000 1.045 54 I CB 2.295 40.319 38.000 0.041 0.000 1.236 54 I HN 0.384 nan 8.210 nan 0.000 0.429 55 K N 3.871 124.317 120.400 0.076 0.000 2.201 55 K HA 0.634 4.953 4.320 -0.003 0.000 0.278 55 K C -0.653 175.965 176.600 0.029 0.000 1.027 55 K CA -0.668 55.660 56.287 0.068 0.000 0.909 55 K CB 2.093 34.632 32.500 0.066 0.000 1.062 55 K HN 0.611 nan 8.250 nan 0.000 0.465 56 V N -0.113 119.818 119.914 0.029 0.000 3.102 56 V HA 0.566 4.685 4.120 -0.003 0.000 0.312 56 V C -0.712 175.348 176.094 -0.057 0.000 1.135 56 V CA -1.354 60.931 62.300 -0.025 0.000 1.022 56 V CB 1.899 33.724 31.823 0.004 0.000 1.056 56 V HN 0.674 nan 8.190 nan 0.000 0.436 57 R N 1.699 122.082 120.500 -0.196 0.000 2.265 57 R HA 0.443 4.781 4.340 -0.003 0.000 0.319 57 R C -0.550 175.704 176.300 -0.076 0.000 1.006 57 R CA -0.378 55.530 56.100 -0.320 0.000 0.880 57 R CB 1.530 31.262 30.300 -0.946 0.000 1.077 57 R HN 0.881 nan 8.270 nan 0.000 0.454 58 Q N 3.520 123.338 119.800 0.030 0.000 2.331 58 Q HA 0.187 4.525 4.340 -0.003 0.000 0.257 58 Q C -1.424 174.537 176.000 -0.065 0.000 0.957 58 Q CA -0.392 55.434 55.803 0.038 0.000 0.923 58 Q CB 0.646 29.427 28.738 0.072 0.000 1.212 58 Q HN 0.490 nan 8.270 nan 0.000 0.443 59 Y N 2.277 122.643 120.300 0.109 0.000 2.352 59 Y HA 0.338 4.887 4.550 -0.002 0.000 0.339 59 Y C -0.183 175.758 175.900 0.068 0.000 0.992 59 Y CA -0.804 57.358 58.100 0.102 0.000 1.100 59 Y CB 1.495 39.999 38.460 0.074 0.000 1.192 59 Y HN 0.572 nan 8.280 nan 0.000 0.458 60 D N 1.529 122.047 120.400 0.197 0.000 2.272 60 D HA 0.174 4.812 4.640 -0.003 0.000 0.247 60 D C -0.323 176.043 176.300 0.110 0.000 0.990 60 D CA -0.568 53.506 54.000 0.123 0.000 0.931 60 D CB 1.550 42.399 40.800 0.081 0.000 1.195 60 D HN 0.618 nan 8.370 nan 0.000 0.477 61 Q N 0.145 119.991 119.800 0.077 0.000 2.451 61 Q HA -0.171 4.167 4.340 -0.003 0.000 0.305 61 Q C -0.957 175.078 176.000 0.058 0.000 1.345 61 Q CA 0.264 56.102 55.803 0.059 0.000 0.854 61 Q CB -0.629 28.140 28.738 0.052 0.000 1.162 61 Q HN 0.328 nan 8.270 nan 0.000 0.440 62 I N 1.474 122.079 120.570 0.059 0.000 2.385 62 I HA 0.208 4.376 4.170 -0.003 0.000 0.294 62 I C 0.667 176.797 176.117 0.023 0.000 0.988 62 I CA -0.490 60.833 61.300 0.038 0.000 1.265 62 I CB 1.179 39.199 38.000 0.033 0.000 1.388 62 I HN 0.227 nan 8.210 nan 0.000 0.480 63 L N 7.157 128.386 121.223 0.011 0.000 2.319 63 L HA 0.437 4.775 4.340 -0.003 0.000 0.280 63 L C -0.079 176.793 176.870 0.003 0.000 1.099 63 L CA 0.056 54.902 54.840 0.009 0.000 0.828 63 L CB 1.029 43.092 42.059 0.006 0.000 1.150 63 L HN 0.519 nan 8.230 nan 0.000 0.442 64 I N 2.831 123.407 120.570 0.009 0.000 2.692 64 I HA 0.303 4.471 4.170 -0.003 0.000 0.293 64 I C -0.846 175.282 176.117 0.019 0.000 1.200 64 I CA -0.443 60.862 61.300 0.008 0.000 1.036 64 I CB 2.799 40.802 38.000 0.006 0.000 1.258 64 I HN 0.677 nan 8.210 nan 0.000 0.421 65 E N 7.464 127.675 120.200 0.019 0.000 2.166 65 E HA 0.563 4.911 4.350 -0.003 0.000 0.275 65 E C -1.587 175.037 176.600 0.040 0.000 0.941 65 E CA -0.703 55.717 56.400 0.032 0.000 0.784 65 E CB 1.610 31.323 29.700 0.021 0.000 1.115 65 E HN 0.561 nan 8.360 nan 0.000 0.399 66 I N 4.324 124.934 120.570 0.066 0.000 2.411 66 I HA 0.183 4.351 4.170 -0.003 0.000 0.284 66 I C -0.208 175.970 176.117 0.100 0.000 1.012 66 I CA -0.735 60.599 61.300 0.058 0.000 1.119 66 I CB 1.375 39.395 38.000 0.032 0.000 1.261 66 I HN 0.741 nan 8.210 nan 0.000 0.448 67 C N 5.571 124.918 119.300 0.079 0.000 3.886 67 C HA -0.164 4.295 4.460 -0.003 0.000 0.295 67 C C 1.681 176.768 174.990 0.163 0.000 1.411 67 C CA 0.785 59.867 59.018 0.107 0.000 2.059 67 C CB -2.593 25.212 27.740 0.107 0.000 1.329 67 C HN 1.320 nan 8.230 nan 0.000 0.670 68 G N -1.128 107.726 108.800 0.091 0.000 2.179 68 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 68 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 68 G C -0.069 174.808 174.900 -0.039 0.000 0.977 68 G CA 0.579 45.690 45.100 0.019 0.000 0.641 68 G HN 0.874 nan 8.290 nan 0.000 0.533 69 H N 1.072 120.143 119.070 0.002 0.000 2.552 69 H HA 0.338 4.892 4.556 -0.003 0.000 0.311 69 H C 0.282 175.611 175.328 0.002 0.000 1.071 69 H CA -0.289 55.761 56.048 0.003 0.000 1.307 69 H CB 0.911 30.675 29.762 0.004 0.000 1.416 69 H HN 0.208 nan 8.280 nan 0.000 0.464 70 K N 1.986 122.432 120.400 0.076 0.000 2.249 70 K HA 0.507 4.825 4.320 -0.003 0.000 0.280 70 K C -0.417 176.218 176.600 0.058 0.000 1.033 70 K CA -0.377 55.940 56.287 0.050 0.000 0.946 70 K CB 1.136 33.648 32.500 0.020 0.000 1.005 70 K HN 0.597 nan 8.250 nan 0.000 0.469 71 A N 3.528 126.375 122.820 0.044 0.000 2.498 71 A HA 0.729 5.047 4.320 -0.003 0.000 0.298 71 A C -1.012 176.590 177.584 0.029 0.000 1.075 71 A CA -0.826 51.233 52.037 0.037 0.000 0.714 71 A CB 0.989 20.010 19.000 0.035 0.000 1.299 71 A HN 0.686 nan 8.150 nan 0.000 0.407 72 I N 1.377 121.963 120.570 0.028 0.000 2.497 72 I HA 0.631 4.799 4.170 -0.003 0.000 0.284 72 I C 0.432 176.568 176.117 0.031 0.000 1.060 72 I CA -0.097 61.220 61.300 0.027 0.000 1.071 72 I CB 1.934 39.949 38.000 0.025 0.000 1.216 72 I HN 0.969 nan 8.210 nan 0.000 0.442 73 G N 3.301 112.122 108.800 0.035 0.000 2.500 73 G HA2 0.321 4.280 3.960 -0.003 0.000 0.299 73 G HA3 0.321 4.280 3.960 -0.003 0.000 0.299 73 G C -1.200 173.733 174.900 0.054 0.000 1.242 73 G CA -0.426 44.699 45.100 0.041 0.000 0.859 73 G HN 0.263 nan 8.290 nan 0.000 0.481 74 T N 0.525 115.113 114.554 0.056 0.000 2.851 74 T HA 0.504 4.852 4.350 -0.003 0.000 0.298 74 T C -0.277 174.468 174.700 0.075 0.000 0.977 74 T CA 0.113 62.258 62.100 0.074 0.000 1.126 74 T CB 1.165 70.072 68.868 0.064 0.000 0.916 74 T HN 0.526 nan 8.240 nan 0.000 0.529 75 V N 5.302 125.281 119.914 0.109 0.000 2.531 75 V HA 0.441 4.559 4.120 -0.003 0.000 0.301 75 V C -0.173 176.010 176.094 0.148 0.000 1.034 75 V CA -0.909 61.449 62.300 0.096 0.000 0.865 75 V CB 1.679 33.540 31.823 0.064 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 4.816 126.099 121.223 0.099 0.000 2.343 76 L HA 0.774 5.112 4.340 -0.003 0.000 0.275 76 L C -0.706 176.208 176.870 0.074 0.000 1.056 76 L CA -0.836 54.063 54.840 0.098 0.000 0.804 76 L CB 1.825 43.918 42.059 0.056 0.000 1.203 76 L HN 0.335 nan 8.230 nan 0.000 0.440 77 V N 1.134 121.089 119.914 0.069 0.000 2.638 77 V HA 0.945 5.063 4.120 -0.003 0.000 0.306 77 V C 0.199 176.267 176.094 -0.043 0.000 1.052 77 V CA -0.267 62.042 62.300 0.015 0.000 0.885 77 V CB 1.448 33.290 31.823 0.033 0.000 0.999 77 V HN 1.036 nan 8.190 nan 0.000 0.424 78 G N 4.643 113.416 108.800 -0.045 0.000 2.325 78 G HA2 0.439 4.397 3.960 -0.003 0.000 0.295 78 G HA3 0.439 4.397 3.960 -0.003 0.000 0.295 78 G C -3.177 171.701 174.900 -0.036 0.000 1.274 78 G CA -0.463 44.605 45.100 -0.054 0.000 0.857 78 G HN 0.419 nan 8.290 nan 0.000 0.499 79 P HA 0.220 nan 4.420 nan 0.000 0.226 79 P C 0.033 177.323 177.300 -0.016 0.000 1.783 79 P CA 0.356 63.444 63.100 -0.020 0.000 0.980 79 P CB 0.012 31.704 31.700 -0.013 0.000 1.967 80 T N 1.927 116.469 114.554 -0.019 0.000 2.882 80 T HA 0.350 4.698 4.350 -0.003 0.000 0.287 80 T C -1.282 173.408 174.700 -0.018 0.000 0.992 80 T CA -2.135 59.953 62.100 -0.019 0.000 1.076 80 T CB 0.861 69.718 68.868 -0.019 0.000 0.961 80 T HN 0.047 nan 8.240 nan 0.000 0.490 81 P HA 0.162 nan 4.420 nan 0.000 0.233 81 P C 0.048 177.339 177.300 -0.015 0.000 1.167 81 P CA 0.279 63.370 63.100 -0.015 0.000 0.770 81 P CB 0.243 31.934 31.700 -0.015 0.000 0.837 82 V N -0.015 119.889 119.914 -0.016 0.000 3.048 82 V HA 0.342 4.460 4.120 -0.003 0.000 0.303 82 V C -1.406 174.679 176.094 -0.016 0.000 1.214 82 V CA -1.104 61.187 62.300 -0.015 0.000 0.984 82 V CB 2.260 34.074 31.823 -0.015 0.000 1.054 82 V HN -0.180 nan 8.190 nan 0.000 0.430 83 N N 5.041 123.732 118.700 -0.015 0.000 2.475 83 N HA 0.399 5.137 4.740 -0.003 0.000 0.267 83 N C -0.725 174.777 175.510 -0.013 0.000 1.169 83 N CA 0.396 53.437 53.050 -0.014 0.000 0.947 83 N CB 0.964 39.443 38.487 -0.014 0.000 1.061 83 N HN 0.584 nan 8.380 nan 0.000 0.466 84 I N 3.341 123.904 120.570 -0.012 0.000 2.418 84 I HA 0.271 4.439 4.170 -0.003 0.000 0.287 84 I C -0.183 175.929 176.117 -0.009 0.000 1.008 84 I CA -0.680 60.612 61.300 -0.012 0.000 1.104 84 I CB 1.623 39.614 38.000 -0.015 0.000 1.264 84 I HN 0.176 nan 8.210 nan 0.000 0.438 85 I N 5.837 126.402 120.570 -0.009 0.000 2.297 85 I HA 0.337 4.505 4.170 -0.003 0.000 0.291 85 I C 0.888 177.000 176.117 -0.009 0.000 1.033 85 I CA 0.108 61.404 61.300 -0.007 0.000 1.253 85 I CB 0.480 38.476 38.000 -0.008 0.000 1.396 85 I HN 0.607 nan 8.210 nan 0.000 0.476 86 G N 5.789 114.587 108.800 -0.005 0.000 2.537 86 G HA2 0.364 4.322 3.960 -0.003 0.000 0.297 86 G HA3 0.364 4.322 3.960 -0.003 0.000 0.297 86 G C 0.899 175.797 174.900 -0.004 0.000 1.310 86 G CA -0.510 44.587 45.100 -0.005 0.000 1.027 86 G HN 0.560 nan 8.290 nan 0.000 0.505 87 R N 0.119 120.617 120.500 -0.003 0.000 2.120 87 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 87 R C 2.461 178.762 176.300 0.001 0.000 1.123 87 R CA 1.410 57.509 56.100 -0.003 0.000 0.975 87 R CB -0.195 30.104 30.300 -0.002 0.000 0.866 87 R HN 0.709 nan 8.270 nan 0.000 0.446 88 N N 1.356 120.060 118.700 0.006 0.000 2.137 88 N HA -0.210 4.528 4.740 -0.003 0.000 0.190 88 N C 1.587 177.103 175.510 0.010 0.000 1.017 88 N CA 1.593 54.649 53.050 0.011 0.000 0.859 88 N CB -0.357 38.141 38.487 0.018 0.000 1.002 88 N HN 0.296 nan 8.380 nan 0.000 0.428 89 L N -0.154 121.073 121.223 0.007 0.000 2.298 89 L HA 0.181 4.519 4.340 -0.003 0.000 0.209 89 L C 2.538 179.405 176.870 -0.004 0.000 1.084 89 L CA 0.069 54.913 54.840 0.006 0.000 0.816 89 L CB -0.263 41.801 42.059 0.008 0.000 0.967 89 L HN 0.003 nan 8.230 nan 0.000 0.460 90 L N 0.259 121.476 121.223 -0.011 0.000 2.043 90 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 90 L C 2.880 179.737 176.870 -0.023 0.000 1.075 90 L CA 2.102 56.928 54.840 -0.024 0.000 0.752 90 L CB -1.210 40.836 42.059 -0.022 0.000 0.891 90 L HN 0.458 nan 8.230 nan 0.000 0.432 91 T N -3.200 111.347 114.554 -0.011 0.000 2.788 91 T HA -0.259 4.089 4.350 -0.003 0.000 0.268 91 T C 1.797 176.495 174.700 -0.004 0.000 1.044 91 T CA 1.236 63.331 62.100 -0.007 0.000 1.139 91 T CB -0.360 68.508 68.868 -0.001 0.000 0.867 91 T HN 0.381 nan 8.240 nan 0.000 0.454 92 Q N 0.854 120.655 119.800 0.002 0.000 2.170 92 Q HA 0.033 4.371 4.340 -0.003 0.000 0.203 92 Q C 2.444 178.454 176.000 0.017 0.000 0.976 92 Q CA 1.564 57.375 55.803 0.013 0.000 0.858 92 Q CB -0.402 28.348 28.738 0.020 0.000 0.907 92 Q HN 0.870 nan 8.270 nan 0.000 0.433 93 I N -4.163 116.403 120.570 -0.007 0.000 3.793 93 I HA 0.303 4.471 4.170 -0.003 0.000 0.315 93 I C 0.868 176.940 176.117 -0.074 0.000 1.275 93 I CA 0.697 61.977 61.300 -0.035 0.000 1.214 93 I CB 0.044 37.978 38.000 -0.110 0.000 1.018 93 I HN 0.166 nan 8.210 nan 0.000 0.439 94 G N 1.511 110.287 108.800 -0.041 0.000 2.149 94 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.235 94 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.235 94 G C 0.212 175.081 174.900 -0.052 0.000 1.018 94 G CA 0.052 45.132 45.100 -0.033 0.000 0.728 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 1.949 121.211 119.300 -0.062 0.000 2.593 95 C HA 0.798 5.257 4.460 -0.003 0.000 0.409 95 C C 1.190 176.161 174.990 -0.032 0.000 1.304 95 C CA 0.888 59.871 59.018 -0.058 0.000 2.007 95 C CB -0.297 27.405 27.740 -0.064 0.000 2.614 95 C HN 1.129 nan 8.230 nan 0.000 0.585 96 T N 4.556 119.095 114.554 -0.025 0.000 2.896 96 T HA 0.598 4.946 4.350 -0.003 0.000 0.297 96 T C -0.842 173.858 174.700 0.000 0.000 1.108 96 T CA -0.826 61.266 62.100 -0.013 0.000 1.004 96 T CB 0.936 69.794 68.868 -0.017 0.000 1.159 96 T HN 0.611 nan 8.240 nan 0.000 0.499 97 L N 2.061 123.295 121.223 0.018 0.000 2.312 97 L HA 0.553 4.892 4.340 -0.003 0.000 0.281 97 L C 0.165 177.068 176.870 0.055 0.000 1.070 97 L CA -0.821 54.054 54.840 0.058 0.000 0.805 97 L CB 0.838 42.958 42.059 0.103 0.000 1.174 97 L HN 0.681 nan 8.230 nan 0.000 0.434 98 N N 3.448 122.203 118.700 0.091 0.000 2.260 98 N HA 0.643 5.381 4.740 -0.003 0.000 0.293 98 N C -1.248 174.362 175.510 0.167 0.000 1.058 98 N CA -0.346 52.720 53.050 0.026 0.000 0.824 98 N CB 2.836 41.322 38.487 -0.002 0.000 1.551 98 N HN 0.410 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574