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 1t7k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.651 120.464 119.800 0.022 0.000 2.322 2 Q HA 0.666 5.016 4.340 0.017 0.000 0.265 2 Q C -1.003 175.015 176.000 0.029 0.000 0.985 2 Q CA -0.650 55.167 55.803 0.022 0.000 0.849 2 Q CB 1.002 29.759 28.738 0.030 0.000 1.274 2 Q HN 0.365 nan 8.270 nan 0.000 0.449 3 I N 3.887 124.469 120.570 0.021 0.000 2.382 3 I HA 0.275 4.455 4.170 0.017 0.000 0.286 3 I C 0.460 176.591 176.117 0.022 0.000 1.002 3 I CA -0.769 60.545 61.300 0.024 0.000 1.135 3 I CB 1.717 39.721 38.000 0.008 0.000 1.288 3 I HN 0.664 nan 8.210 nan 0.000 0.448 4 T N 3.553 118.140 114.554 0.054 0.000 2.816 4 T HA 0.482 4.842 4.350 0.017 0.000 0.282 4 T C 0.480 175.150 174.700 -0.051 0.000 0.993 4 T CA -0.596 61.525 62.100 0.034 0.000 0.994 4 T CB 1.336 70.335 68.868 0.218 0.000 1.025 4 T HN 0.494 nan 8.240 nan 0.000 0.529 5 L N -0.189 120.878 121.223 -0.260 0.000 2.965 5 L HA 0.326 4.677 4.340 0.017 0.000 0.254 5 L C 1.112 177.786 176.870 -0.327 0.000 1.220 5 L CA -0.609 54.068 54.840 -0.271 0.000 1.023 5 L CB -0.313 41.575 42.059 -0.286 0.000 1.355 5 L HN 0.754 nan 8.230 nan 0.000 0.545 6 W N 0.628 121.925 121.300 -0.004 0.000 2.374 6 W HA -0.060 4.610 4.660 0.017 0.000 0.288 6 W C 1.414 177.929 176.519 -0.006 0.000 1.218 6 W CA 0.541 57.882 57.345 -0.005 0.000 1.245 6 W CB -0.028 29.430 29.460 -0.004 0.000 1.126 6 W HN 0.221 nan 8.180 nan 0.000 0.545 7 Q N -0.437 119.457 119.800 0.156 0.000 2.418 7 Q HA 0.407 4.757 4.340 0.017 0.000 0.276 7 Q C -0.201 175.817 176.000 0.030 0.000 1.081 7 Q CA -1.199 54.657 55.803 0.088 0.000 0.864 7 Q CB 1.382 30.173 28.738 0.090 0.000 1.384 7 Q HN -0.173 nan 8.270 nan 0.000 0.467 8 R N 2.119 122.630 120.500 0.019 0.000 2.489 8 R HA 0.090 4.440 4.340 0.017 0.000 0.287 8 R C -1.913 174.388 176.300 0.001 0.000 1.053 8 R CA -1.072 55.028 56.100 -0.000 0.000 1.036 8 R CB 0.107 30.407 30.300 -0.001 0.000 0.966 8 R HN 0.294 nan 8.270 nan 0.000 0.432 9 P HA 0.016 nan 4.420 nan 0.000 0.235 9 P C -0.792 176.505 177.300 -0.006 0.000 1.765 9 P CA 0.283 63.378 63.100 -0.008 0.000 1.034 9 P CB 0.004 31.691 31.700 -0.020 0.000 1.984 10 L N 2.224 123.448 121.223 0.001 0.000 2.292 10 L HA 0.421 4.771 4.340 0.017 0.000 0.284 10 L C 0.943 177.815 176.870 0.004 0.000 1.065 10 L CA -0.706 54.135 54.840 0.001 0.000 0.806 10 L CB 1.439 43.500 42.059 0.002 0.000 1.175 10 L HN 0.078 nan 8.230 nan 0.000 0.431 11 V N -0.732 119.184 119.914 0.002 0.000 3.158 11 V HA 0.641 4.771 4.120 0.017 0.000 0.311 11 V C -0.101 175.997 176.094 0.006 0.000 1.181 11 V CA -0.700 61.604 62.300 0.007 0.000 1.054 11 V CB 1.911 33.738 31.823 0.006 0.000 1.085 11 V HN 0.611 nan 8.190 nan 0.000 0.446 12 T N 3.281 117.841 114.554 0.011 0.000 2.845 12 T HA 0.724 5.084 4.350 0.017 0.000 0.288 12 T C -0.063 174.644 174.700 0.011 0.000 0.980 12 T CA 0.071 62.176 62.100 0.009 0.000 1.071 12 T CB 0.698 69.573 68.868 0.010 0.000 0.941 12 T HN 0.955 nan 8.240 nan 0.000 0.487 13 I N -0.470 120.103 120.570 0.006 0.000 3.002 13 I HA 0.817 4.997 4.170 0.017 0.000 0.310 13 I C -0.893 175.225 176.117 0.002 0.000 1.087 13 I CA -1.312 59.992 61.300 0.007 0.000 1.017 13 I CB 2.410 40.411 38.000 0.002 0.000 1.226 13 I HN 0.412 nan 8.210 nan 0.000 0.443 14 K N 4.314 124.716 120.400 0.003 0.000 2.507 14 K HA 0.697 5.027 4.320 0.017 0.000 0.251 14 K C -2.096 174.499 176.600 -0.007 0.000 0.943 14 K CA -0.633 55.652 56.287 -0.003 0.000 0.794 14 K CB 2.415 34.915 32.500 -0.000 0.000 1.188 14 K HN 0.845 nan 8.250 nan 0.000 0.428 15 I N 2.600 123.160 120.570 -0.016 0.000 2.656 15 I HA 0.382 4.562 4.170 0.017 0.000 0.292 15 I C 0.339 176.437 176.117 -0.031 0.000 1.144 15 I CA 0.038 61.324 61.300 -0.024 0.000 1.038 15 I CB 1.956 39.935 38.000 -0.035 0.000 1.244 15 I HN 0.898 nan 8.210 nan 0.000 0.420 16 G N 4.560 113.342 108.800 -0.030 0.000 2.283 16 G HA2 -0.161 3.809 3.960 0.017 0.000 0.280 16 G HA3 -0.161 3.809 3.960 0.017 0.000 0.280 16 G C 1.043 175.929 174.900 -0.022 0.000 1.029 16 G CA 0.559 45.641 45.100 -0.031 0.000 0.840 16 G HN 2.082 nan 8.290 nan 0.000 0.505 17 G N -2.027 106.763 108.800 -0.016 0.000 2.168 17 G HA2 -0.275 3.695 3.960 0.017 0.000 0.263 17 G HA3 -0.275 3.695 3.960 0.017 0.000 0.263 17 G C 0.246 175.138 174.900 -0.013 0.000 0.977 17 G CA 1.242 46.335 45.100 -0.012 0.000 0.659 17 G HN 1.209 nan 8.290 nan 0.000 0.533 18 Q N -0.474 119.316 119.800 -0.017 0.000 2.282 18 Q HA 0.683 5.034 4.340 0.017 0.000 0.260 18 Q C 0.245 176.237 176.000 -0.014 0.000 0.964 18 Q CA -0.767 55.026 55.803 -0.017 0.000 0.880 18 Q CB 1.855 30.579 28.738 -0.023 0.000 1.286 18 Q HN 0.326 nan 8.270 nan 0.000 0.445 19 L N 2.615 123.832 121.223 -0.011 0.000 2.326 19 L HA 0.441 4.791 4.340 0.017 0.000 0.278 19 L C -0.079 176.785 176.870 -0.010 0.000 1.092 19 L CA -0.015 54.820 54.840 -0.008 0.000 0.810 19 L CB 0.533 42.589 42.059 -0.005 0.000 1.153 19 L HN 0.483 nan 8.230 nan 0.000 0.439 20 K N 2.061 122.455 120.400 -0.009 0.000 2.509 20 K HA 0.403 4.733 4.320 0.017 0.000 0.266 20 K C -1.227 175.368 176.600 -0.007 0.000 0.987 20 K CA -0.873 55.407 56.287 -0.011 0.000 0.868 20 K CB 2.721 35.211 32.500 -0.017 0.000 1.421 20 K HN 0.443 nan 8.250 nan 0.000 0.444 21 E N 0.929 121.124 120.200 -0.008 0.000 2.175 21 E HA 0.581 4.941 4.350 0.017 0.000 0.278 21 E C -1.569 175.026 176.600 -0.008 0.000 0.969 21 E CA -0.574 55.823 56.400 -0.005 0.000 0.796 21 E CB 1.409 31.106 29.700 -0.004 0.000 1.104 21 E HN 0.623 nan 8.360 nan 0.000 0.395 22 A N 3.845 126.661 122.820 -0.007 0.000 2.566 22 A HA 0.545 4.875 4.320 0.017 0.000 0.292 22 A C -1.773 175.805 177.584 -0.009 0.000 1.112 22 A CA -0.792 51.239 52.037 -0.009 0.000 0.707 22 A CB 1.358 20.352 19.000 -0.010 0.000 1.302 22 A HN 0.571 nan 8.150 nan 0.000 0.409 23 L N 1.285 122.501 121.223 -0.012 0.000 2.272 23 L HA 0.542 4.893 4.340 0.017 0.000 0.289 23 L C -0.832 176.028 176.870 -0.017 0.000 1.032 23 L CA -0.261 54.570 54.840 -0.014 0.000 0.810 23 L CB 0.714 42.763 42.059 -0.016 0.000 1.205 23 L HN 0.580 nan 8.230 nan 0.000 0.422 24 L N 5.260 126.472 121.223 -0.018 0.000 2.407 24 L HA 0.225 4.576 4.340 0.017 0.000 0.282 24 L C -0.217 176.639 176.870 -0.024 0.000 1.110 24 L CA 0.113 54.940 54.840 -0.022 0.000 0.863 24 L CB 0.037 42.081 42.059 -0.026 0.000 1.207 24 L HN 0.602 nan 8.230 nan 0.000 0.454 25 D N 2.414 122.800 120.400 -0.022 0.000 2.472 25 D HA 0.089 4.739 4.640 0.017 0.000 0.234 25 D C 1.255 177.542 176.300 -0.022 0.000 1.088 25 D CA -0.248 53.737 54.000 -0.024 0.000 0.882 25 D CB 1.473 42.259 40.800 -0.024 0.000 1.037 25 D HN 0.584 nan 8.370 nan 0.000 0.520 26 T N -0.349 114.192 114.554 -0.022 0.000 3.035 26 T HA 0.006 4.366 4.350 0.017 0.000 0.268 26 T C 1.660 176.350 174.700 -0.016 0.000 1.109 26 T CA 0.655 62.746 62.100 -0.016 0.000 1.119 26 T CB 0.155 69.016 68.868 -0.011 0.000 0.900 26 T HN 0.282 nan 8.240 nan 0.000 0.503 27 G N 0.641 109.428 108.800 -0.022 0.000 2.880 27 G HA2 0.494 4.465 3.960 0.017 0.000 0.209 27 G HA3 0.494 4.465 3.960 0.017 0.000 0.209 27 G C 0.483 175.367 174.900 -0.026 0.000 1.157 27 G CA 0.027 45.113 45.100 -0.024 0.000 0.779 27 G HN 0.803 nan 8.290 nan 0.000 0.539 28 A N 0.583 123.389 122.820 -0.024 0.000 2.260 28 A HA 0.512 4.843 4.320 0.017 0.000 0.308 28 A C 0.748 178.322 177.584 -0.016 0.000 1.254 28 A CA -0.462 51.560 52.037 -0.025 0.000 0.874 28 A CB 0.743 19.729 19.000 -0.024 0.000 1.153 28 A HN 0.068 nan 8.150 nan 0.000 0.527 29 D N 1.011 121.402 120.400 -0.014 0.000 2.144 29 D HA -0.045 4.605 4.640 0.017 0.000 0.200 29 D C -0.026 176.275 176.300 0.002 0.000 0.978 29 D CA 1.477 55.475 54.000 -0.004 0.000 0.833 29 D CB 0.235 41.035 40.800 0.001 0.000 0.961 29 D HN 0.613 nan 8.370 nan 0.000 0.470 30 D N -0.366 120.034 120.400 0.000 0.000 2.374 30 D HA 0.236 4.886 4.640 0.017 0.000 0.239 30 D C -0.329 175.974 176.300 0.005 0.000 0.991 30 D CA -0.325 53.680 54.000 0.009 0.000 0.960 30 D CB 1.641 42.452 40.800 0.017 0.000 1.284 30 D HN -0.266 nan 8.370 nan 0.000 0.512 31 T N 0.636 115.198 114.554 0.012 0.000 2.780 31 T HA 0.396 4.756 4.350 0.017 0.000 0.294 31 T C -0.096 174.611 174.700 0.011 0.000 0.949 31 T CA -0.372 61.734 62.100 0.009 0.000 1.074 31 T CB 0.662 69.538 68.868 0.013 0.000 0.910 31 T HN 0.028 nan 8.240 nan 0.000 0.501 32 V N 5.804 125.718 119.914 0.000 0.000 2.483 32 V HA 0.489 4.619 4.120 0.017 0.000 0.297 32 V C -0.286 175.801 176.094 -0.012 0.000 1.027 32 V CA -0.843 61.456 62.300 -0.002 0.000 0.855 32 V CB 1.415 33.233 31.823 -0.009 0.000 0.995 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 L N 2.914 124.128 121.223 -0.016 0.000 2.330 33 L HA 0.617 4.967 4.340 0.017 0.000 0.271 33 L C 0.332 177.179 176.870 -0.038 0.000 1.013 33 L CA -0.843 53.979 54.840 -0.030 0.000 0.816 33 L CB 2.217 44.251 42.059 -0.042 0.000 1.287 33 L HN 0.577 nan 8.230 nan 0.000 0.435 34 E N 0.579 120.756 120.200 -0.039 0.000 2.404 34 E HA 0.003 4.363 4.350 0.017 0.000 0.261 34 E C -0.419 176.147 176.600 -0.055 0.000 1.074 34 E CA -0.322 56.053 56.400 -0.041 0.000 0.917 34 E CB 0.558 30.237 29.700 -0.035 0.000 0.965 34 E HN 0.322 nan 8.360 nan 0.000 0.433 35 E N 2.962 123.129 120.200 -0.056 0.000 2.966 35 E HA -0.114 4.246 4.350 0.017 0.000 0.254 35 E C -0.775 175.780 176.600 -0.075 0.000 0.923 35 E CA 1.043 57.402 56.400 -0.069 0.000 0.960 35 E CB -0.090 29.575 29.700 -0.057 0.000 0.901 35 E HN 0.446 nan 8.360 nan 0.000 0.525 36 M N 1.340 120.878 119.600 -0.102 0.000 2.833 36 M HA 0.397 4.887 4.480 0.017 0.000 0.270 36 M C -0.974 175.238 176.300 -0.147 0.000 1.209 36 M CA -0.896 54.339 55.300 -0.108 0.000 0.826 36 M CB 1.484 34.019 32.600 -0.108 0.000 1.657 36 M HN 0.267 nan 8.290 nan 0.000 0.492 37 S N 1.630 117.254 115.700 -0.126 0.000 2.513 37 S HA 0.772 5.252 4.470 0.017 0.000 0.276 37 S C -0.877 173.604 174.600 -0.199 0.000 1.254 37 S CA -0.564 57.557 58.200 -0.132 0.000 1.053 37 S CB 0.379 63.538 63.200 -0.068 0.000 0.958 37 S HN 0.677 nan 8.310 nan 0.000 0.491 38 L N 3.981 125.027 121.223 -0.296 0.000 2.388 38 L HA 0.629 4.979 4.340 0.017 0.000 0.264 38 L C -2.085 174.708 176.870 -0.128 0.000 0.998 38 L CA -2.162 52.456 54.840 -0.369 0.000 0.817 38 L CB 2.405 43.896 42.059 -0.946 0.000 1.338 38 L HN 0.597 nan 8.230 nan 0.000 0.414 39 P HA 0.455 nan 4.420 nan 0.000 0.276 39 P C 0.014 177.443 177.300 0.215 0.000 1.261 39 P CA 0.165 63.320 63.100 0.092 0.000 0.800 39 P CB 1.329 33.062 31.700 0.054 0.000 1.066 40 G N 0.676 109.590 108.800 0.190 0.000 2.725 40 G HA2 -0.165 3.805 3.960 0.017 0.000 0.220 40 G HA3 -0.165 3.805 3.960 0.017 0.000 0.220 40 G C -0.669 174.372 174.900 0.234 0.000 1.357 40 G CA -0.662 44.552 45.100 0.190 0.000 0.866 40 G HN 0.761 nan 8.290 nan 0.000 0.548 41 R N -0.272 120.305 120.500 0.130 0.000 2.532 41 R HA 0.599 4.949 4.340 0.017 0.000 0.272 41 R C 0.331 176.619 176.300 -0.020 0.000 1.032 41 R CA -0.049 56.072 56.100 0.036 0.000 1.089 41 R CB 0.912 31.172 30.300 -0.066 0.000 1.098 41 R HN 0.723 nan 8.270 nan 0.000 0.526 42 W N 0.639 121.754 121.300 -0.308 0.000 2.799 42 W HA 0.564 5.229 4.660 0.007 0.000 0.349 42 W C -1.168 175.179 176.519 -0.286 0.000 1.100 42 W CA -1.069 55.942 57.345 -0.557 0.000 1.174 42 W CB 0.536 29.374 29.460 -1.037 0.000 1.427 42 W HN 0.319 nan 8.180 nan 0.000 0.547 43 K N 2.083 122.464 120.400 -0.031 0.000 2.221 43 K HA 0.517 4.847 4.320 0.017 0.000 0.243 43 K C -2.363 174.316 176.600 0.132 0.000 0.968 43 K CA -1.660 54.584 56.287 -0.072 0.000 0.846 43 K CB 2.139 34.618 32.500 -0.036 0.000 1.141 43 K HN 0.113 nan 8.250 nan 0.000 0.434 44 P HA 0.266 nan 4.420 nan 0.000 0.284 44 P C -1.429 175.943 177.300 0.120 0.000 1.258 44 P CA -0.456 62.749 63.100 0.176 0.000 0.824 44 P CB 1.359 33.108 31.700 0.082 0.000 1.038 45 K N 1.631 122.110 120.400 0.133 0.000 2.587 45 K HA 0.479 4.809 4.320 0.017 0.000 0.276 45 K C -1.257 175.409 176.600 0.111 0.000 0.956 45 K CA -0.701 55.647 56.287 0.102 0.000 0.857 45 K CB 1.564 34.119 32.500 0.091 0.000 1.431 45 K HN 0.337 nan 8.250 nan 0.000 0.420 46 M N 4.723 124.397 119.600 0.123 0.000 2.294 46 M HA 0.470 4.961 4.480 0.017 0.000 0.335 46 M C -0.287 176.130 176.300 0.195 0.000 1.079 46 M CA -0.748 54.661 55.300 0.181 0.000 0.982 46 M CB 0.801 33.534 32.600 0.221 0.000 1.651 46 M HN 0.557 nan 8.290 nan 0.000 0.437 47 I N -0.539 120.117 120.570 0.143 0.000 2.545 47 I HA 0.852 5.033 4.170 0.017 0.000 0.292 47 I C 0.147 176.113 176.117 -0.253 0.000 1.040 47 I CA -0.923 60.382 61.300 0.008 0.000 1.068 47 I CB 2.157 40.144 38.000 -0.021 0.000 1.251 47 I HN 0.673 nan 8.210 nan 0.000 0.424 48 G N 3.452 111.888 108.800 -0.607 0.000 2.319 48 G HA2 0.625 4.595 3.960 0.017 0.000 0.308 48 G HA3 0.625 4.595 3.960 0.017 0.000 0.308 48 G C -0.148 174.404 174.900 -0.581 0.000 1.117 48 G CA -0.389 43.920 45.100 -1.318 0.000 0.903 48 G HN 1.028 nan 8.290 nan 0.000 0.436 49 G N 0.987 109.524 108.800 -0.439 0.000 2.938 49 G HA2 0.414 4.385 3.960 0.017 0.000 0.258 49 G HA3 0.414 4.385 3.960 0.017 0.000 0.258 49 G C 0.864 175.660 174.900 -0.173 0.000 1.356 49 G CA -0.636 44.328 45.100 -0.228 0.000 1.052 49 G HN 0.493 nan 8.290 nan 0.000 0.550 50 I N 0.247 120.754 120.570 -0.105 0.000 2.264 50 I HA -0.005 4.175 4.170 0.017 0.000 0.248 50 I C 2.315 178.401 176.117 -0.052 0.000 1.111 50 I CA 2.219 63.477 61.300 -0.069 0.000 1.382 50 I CB -0.135 37.836 38.000 -0.049 0.000 1.060 50 I HN 0.447 nan 8.210 nan 0.000 0.418 51 G N -1.005 107.766 108.800 -0.049 0.000 3.126 51 G HA2 0.548 4.519 3.960 0.017 0.000 0.224 51 G HA3 0.548 4.519 3.960 0.017 0.000 0.224 51 G C 0.554 175.452 174.900 -0.002 0.000 1.142 51 G CA 0.380 45.468 45.100 -0.021 0.000 0.759 51 G HN 0.809 nan 8.290 nan 0.000 0.550 52 G N -0.882 107.899 108.800 -0.032 0.000 2.369 52 G HA2 0.254 4.224 3.960 0.017 0.000 0.295 52 G HA3 0.254 4.224 3.960 0.017 0.000 0.295 52 G C -1.351 173.528 174.900 -0.036 0.000 1.298 52 G CA -1.200 43.929 45.100 0.047 0.000 0.940 52 G HN 0.081 nan 8.290 nan 0.000 0.536 53 F N 0.626 120.579 119.950 0.006 0.000 2.385 53 F HA 0.756 5.291 4.527 0.014 0.000 0.336 53 F C 1.209 177.015 175.800 0.010 0.000 1.100 53 F CA -0.287 57.718 58.000 0.008 0.000 1.116 53 F CB 1.441 40.447 39.000 0.010 0.000 1.166 53 F HN 0.592 nan 8.300 nan 0.000 0.511 54 I N -0.996 119.661 120.570 0.146 0.000 3.042 54 I HA 0.613 4.793 4.170 0.017 0.000 0.310 54 I C -1.291 174.888 176.117 0.102 0.000 1.117 54 I CA -1.318 60.039 61.300 0.096 0.000 1.003 54 I CB 2.317 40.339 38.000 0.037 0.000 1.228 54 I HN 0.347 nan 8.210 nan 0.000 0.443 55 K N 2.654 123.101 120.400 0.079 0.000 2.156 55 K HA 0.693 5.023 4.320 0.017 0.000 0.271 55 K C -0.740 175.891 176.600 0.052 0.000 0.995 55 K CA -0.721 55.615 56.287 0.083 0.000 0.890 55 K CB 2.109 34.660 32.500 0.085 0.000 1.073 55 K HN 0.592 nan 8.250 nan 0.000 0.454 56 V N -0.702 119.247 119.914 0.060 0.000 3.160 56 V HA 0.565 4.696 4.120 0.017 0.000 0.310 56 V C -0.925 175.182 176.094 0.021 0.000 1.181 56 V CA -1.398 60.912 62.300 0.016 0.000 1.047 56 V CB 1.925 33.765 31.823 0.027 0.000 1.068 56 V HN 0.677 nan 8.190 nan 0.000 0.441 57 R N 1.510 121.960 120.500 -0.083 0.000 2.294 57 R HA 0.510 4.860 4.340 0.017 0.000 0.319 57 R C -0.718 175.605 176.300 0.039 0.000 0.984 57 R CA -0.430 55.581 56.100 -0.148 0.000 0.861 57 R CB 1.826 31.696 30.300 -0.716 0.000 1.104 57 R HN 0.892 nan 8.270 nan 0.000 0.451 58 Q N 3.140 122.994 119.800 0.091 0.000 2.290 58 Q HA 0.249 4.600 4.340 0.017 0.000 0.259 58 Q C -1.504 174.461 176.000 -0.058 0.000 0.941 58 Q CA -0.525 55.324 55.803 0.077 0.000 0.912 58 Q CB 0.875 29.663 28.738 0.084 0.000 1.244 58 Q HN 0.505 nan 8.270 nan 0.000 0.441 59 Y N 2.263 122.631 120.300 0.113 0.000 2.341 59 Y HA 0.338 4.896 4.550 0.014 0.000 0.338 59 Y C -0.420 175.522 175.900 0.070 0.000 0.965 59 Y CA -0.884 57.280 58.100 0.106 0.000 1.108 59 Y CB 1.644 40.150 38.460 0.076 0.000 1.180 59 Y HN 0.579 nan 8.280 nan 0.000 0.458 60 D N 2.000 122.505 120.400 0.174 0.000 2.217 60 D HA 0.191 4.841 4.640 0.017 0.000 0.248 60 D C -0.183 176.180 176.300 0.104 0.000 1.008 60 D CA -0.525 53.544 54.000 0.114 0.000 0.914 60 D CB 1.644 42.487 40.800 0.071 0.000 1.182 60 D HN 0.644 nan 8.370 nan 0.000 0.451 61 Q N 0.074 119.919 119.800 0.076 0.000 2.478 61 Q HA -0.162 4.189 4.340 0.017 0.000 0.286 61 Q C -0.992 175.045 176.000 0.062 0.000 1.299 61 Q CA 0.307 56.146 55.803 0.060 0.000 0.826 61 Q CB -0.675 28.094 28.738 0.053 0.000 1.199 61 Q HN 0.359 nan 8.270 nan 0.000 0.451 62 I N 1.450 122.059 120.570 0.065 0.000 2.396 62 I HA 0.212 4.392 4.170 0.017 0.000 0.292 62 I C 0.438 176.572 176.117 0.029 0.000 0.999 62 I CA -0.695 60.634 61.300 0.048 0.000 1.310 62 I CB 0.980 39.007 38.000 0.044 0.000 1.404 62 I HN 0.284 nan 8.210 nan 0.000 0.496 63 L N 8.358 129.592 121.223 0.018 0.000 2.331 63 L HA 0.558 4.909 4.340 0.017 0.000 0.278 63 L C -0.536 176.338 176.870 0.006 0.000 1.106 63 L CA 0.312 55.160 54.840 0.013 0.000 0.824 63 L CB 0.652 42.717 42.059 0.011 0.000 1.142 63 L HN 0.558 nan 8.230 nan 0.000 0.443 64 I N 3.637 124.214 120.570 0.011 0.000 2.775 64 I HA 0.375 4.555 4.170 0.017 0.000 0.295 64 I C -1.542 174.586 176.117 0.018 0.000 1.287 64 I CA -0.504 60.801 61.300 0.008 0.000 1.029 64 I CB 1.984 39.988 38.000 0.005 0.000 1.282 64 I HN 0.807 nan 8.210 nan 0.000 0.426 65 E N 7.623 127.834 120.200 0.018 0.000 2.133 65 E HA 0.513 4.873 4.350 0.017 0.000 0.274 65 E C -1.452 175.171 176.600 0.038 0.000 0.930 65 E CA -0.682 55.737 56.400 0.031 0.000 0.770 65 E CB 1.382 31.094 29.700 0.021 0.000 1.104 65 E HN 0.546 nan 8.360 nan 0.000 0.403 66 I N 4.950 125.558 120.570 0.063 0.000 2.359 66 I HA 0.153 4.333 4.170 0.017 0.000 0.284 66 I C 0.069 176.243 176.117 0.096 0.000 1.018 66 I CA -0.818 60.515 61.300 0.056 0.000 1.173 66 I CB 1.287 39.307 38.000 0.032 0.000 1.326 66 I HN 0.774 nan 8.210 nan 0.000 0.462 67 C N 5.898 125.242 119.300 0.073 0.000 4.028 67 C HA -0.202 4.268 4.460 0.017 0.000 0.300 67 C C 1.611 176.709 174.990 0.180 0.000 1.399 67 C CA 0.749 59.824 59.018 0.095 0.000 2.051 67 C CB -2.262 25.518 27.740 0.067 0.000 1.318 67 C HN 1.325 nan 8.230 nan 0.000 0.696 68 G N -0.029 108.841 108.800 0.117 0.000 2.217 68 G HA2 -0.231 3.739 3.960 0.017 0.000 0.246 68 G HA3 -0.231 3.739 3.960 0.017 0.000 0.246 68 G C -0.287 174.599 174.900 -0.023 0.000 0.990 68 G CA 0.665 45.795 45.100 0.050 0.000 0.627 68 G HN 1.103 nan 8.290 nan 0.000 0.522 69 H N 1.257 120.328 119.070 0.001 0.000 2.552 69 H HA 0.575 5.142 4.556 0.017 0.000 0.311 69 H C 0.383 175.712 175.328 0.001 0.000 1.071 69 H CA -0.242 55.807 56.048 0.002 0.000 1.307 69 H CB 0.958 30.721 29.762 0.002 0.000 1.416 69 H HN 0.220 nan 8.280 nan 0.000 0.464 70 K N 2.237 122.675 120.400 0.063 0.000 2.276 70 K HA 0.647 4.977 4.320 0.017 0.000 0.283 70 K C -0.365 176.266 176.600 0.052 0.000 1.044 70 K CA -0.452 55.861 56.287 0.043 0.000 0.944 70 K CB 1.167 33.675 32.500 0.014 0.000 1.012 70 K HN 0.663 nan 8.250 nan 0.000 0.472 71 A N 3.373 126.218 122.820 0.042 0.000 2.532 71 A HA 0.784 5.115 4.320 0.017 0.000 0.290 71 A C -1.069 176.533 177.584 0.028 0.000 1.143 71 A CA -0.848 51.211 52.037 0.037 0.000 0.728 71 A CB 1.128 20.151 19.000 0.038 0.000 1.317 71 A HN 0.678 nan 8.150 nan 0.000 0.414 72 I N 0.818 121.405 120.570 0.028 0.000 2.531 72 I HA 0.589 4.770 4.170 0.017 0.000 0.283 72 I C 0.276 176.412 176.117 0.032 0.000 1.083 72 I CA -0.118 61.199 61.300 0.028 0.000 1.071 72 I CB 1.820 39.836 38.000 0.026 0.000 1.210 72 I HN 0.972 nan 8.210 nan 0.000 0.450 73 G N 3.178 112.000 108.800 0.037 0.000 2.650 73 G HA2 0.404 4.374 3.960 0.017 0.000 0.310 73 G HA3 0.404 4.374 3.960 0.017 0.000 0.310 73 G C -1.186 173.747 174.900 0.056 0.000 1.270 73 G CA -0.397 44.727 45.100 0.041 0.000 0.810 73 G HN 0.240 nan 8.290 nan 0.000 0.493 74 T N 0.440 115.028 114.554 0.057 0.000 2.851 74 T HA 0.488 4.849 4.350 0.017 0.000 0.298 74 T C -0.267 174.480 174.700 0.078 0.000 0.977 74 T CA 0.138 62.284 62.100 0.077 0.000 1.126 74 T CB 1.148 70.056 68.868 0.066 0.000 0.916 74 T HN 0.452 nan 8.240 nan 0.000 0.529 75 V N 5.382 125.364 119.914 0.113 0.000 2.531 75 V HA 0.453 4.584 4.120 0.017 0.000 0.301 75 V C -0.255 175.931 176.094 0.153 0.000 1.034 75 V CA -0.865 61.493 62.300 0.097 0.000 0.865 75 V CB 1.680 33.538 31.823 0.059 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 5.098 126.382 121.223 0.102 0.000 2.317 76 L HA 0.716 5.066 4.340 0.017 0.000 0.281 76 L C -0.719 176.194 176.870 0.071 0.000 1.024 76 L CA -0.857 54.047 54.840 0.107 0.000 0.810 76 L CB 1.925 44.023 42.059 0.064 0.000 1.240 76 L HN 0.320 nan 8.230 nan 0.000 0.427 77 V N 1.899 121.859 119.914 0.077 0.000 2.444 77 V HA 0.917 5.047 4.120 0.017 0.000 0.294 77 V C 0.314 176.385 176.094 -0.038 0.000 1.022 77 V CA -0.237 62.065 62.300 0.003 0.000 0.850 77 V CB 1.293 33.108 31.823 -0.014 0.000 0.992 77 V HN 1.006 nan 8.190 nan 0.000 0.426 78 G N 5.059 113.835 108.800 -0.040 0.000 2.489 78 G HA2 0.556 4.526 3.960 0.017 0.000 0.305 78 G HA3 0.556 4.526 3.960 0.017 0.000 0.305 78 G C -3.332 171.547 174.900 -0.035 0.000 1.311 78 G CA -0.751 44.322 45.100 -0.044 0.000 0.813 78 G HN 0.443 nan 8.290 nan 0.000 0.480 79 P HA 0.318 nan 4.420 nan 0.000 0.269 79 P C -0.571 176.715 177.300 -0.022 0.000 1.252 79 P CA 0.597 63.683 63.100 -0.023 0.000 0.780 79 P CB 1.100 32.790 31.700 -0.017 0.000 0.829 80 T N 3.421 117.961 114.554 -0.024 0.000 2.916 80 T HA 0.471 4.831 4.350 0.017 0.000 0.305 80 T C -1.925 172.762 174.700 -0.022 0.000 1.119 80 T CA -1.754 60.332 62.100 -0.024 0.000 1.008 80 T CB 1.286 70.139 68.868 -0.024 0.000 1.129 80 T HN -0.007 nan 8.240 nan 0.000 0.480 81 P HA 0.110 nan 4.420 nan 0.000 0.219 81 P C -0.070 177.220 177.300 -0.018 0.000 1.150 81 P CA 0.648 63.737 63.100 -0.019 0.000 0.814 81 P CB 0.064 31.752 31.700 -0.019 0.000 0.787 82 V N -5.753 114.150 119.914 -0.019 0.000 3.216 82 V HA 0.449 4.579 4.120 0.017 0.000 0.302 82 V C -1.096 174.987 176.094 -0.020 0.000 1.286 82 V CA -1.418 60.871 62.300 -0.018 0.000 1.048 82 V CB 1.647 33.461 31.823 -0.016 0.000 1.081 82 V HN -0.267 nan 8.190 nan 0.000 0.442 83 N N 1.625 120.314 118.700 -0.019 0.000 2.468 83 N HA 0.474 5.225 4.740 0.017 0.000 0.265 83 N C -0.762 174.738 175.510 -0.017 0.000 1.199 83 N CA 0.296 53.335 53.050 -0.019 0.000 0.928 83 N CB 0.941 39.416 38.487 -0.019 0.000 1.059 83 N HN 0.684 nan 8.380 nan 0.000 0.467 84 I N 3.253 123.812 120.570 -0.017 0.000 2.378 84 I HA 0.289 4.470 4.170 0.017 0.000 0.291 84 I C -0.099 176.011 176.117 -0.013 0.000 0.992 84 I CA -0.719 60.571 61.300 -0.016 0.000 1.154 84 I CB 1.595 39.584 38.000 -0.019 0.000 1.315 84 I HN 0.160 nan 8.210 nan 0.000 0.448 85 I N 5.689 126.252 120.570 -0.013 0.000 2.330 85 I HA 0.342 4.522 4.170 0.017 0.000 0.286 85 I C 0.822 176.932 176.117 -0.012 0.000 1.025 85 I CA 0.007 61.301 61.300 -0.010 0.000 1.197 85 I CB 0.553 38.546 38.000 -0.012 0.000 1.358 85 I HN 0.616 nan 8.210 nan 0.000 0.467 86 G N 5.506 114.302 108.800 -0.008 0.000 2.543 86 G HA2 0.341 4.311 3.960 0.017 0.000 0.290 86 G HA3 0.341 4.311 3.960 0.017 0.000 0.290 86 G C 0.937 175.834 174.900 -0.006 0.000 1.310 86 G CA -0.490 44.605 45.100 -0.008 0.000 1.025 86 G HN 0.560 nan 8.290 nan 0.000 0.502 87 R N 0.141 120.638 120.500 -0.005 0.000 2.127 87 R HA -0.154 4.196 4.340 0.017 0.000 0.238 87 R C 2.436 178.736 176.300 0.000 0.000 1.134 87 R CA 1.546 57.643 56.100 -0.004 0.000 0.975 87 R CB -0.195 30.103 30.300 -0.002 0.000 0.865 87 R HN 0.721 nan 8.270 nan 0.000 0.447 88 N N 1.143 119.846 118.700 0.006 0.000 2.205 88 N HA -0.195 4.556 4.740 0.017 0.000 0.186 88 N C 1.521 177.037 175.510 0.010 0.000 1.015 88 N CA 1.460 54.516 53.050 0.011 0.000 0.862 88 N CB -0.230 38.267 38.487 0.017 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.227 121.001 121.223 0.007 0.000 2.408 89 L HA 0.215 4.566 4.340 0.017 0.000 0.215 89 L C 2.368 179.236 176.870 -0.003 0.000 1.081 89 L CA 0.033 54.877 54.840 0.007 0.000 0.840 89 L CB -0.109 41.955 42.059 0.008 0.000 1.002 89 L HN 0.007 nan 8.230 nan 0.000 0.468 90 L N 0.110 121.327 121.223 -0.011 0.000 2.093 90 L HA -0.156 4.194 4.340 0.017 0.000 0.208 90 L C 2.815 179.671 176.870 -0.023 0.000 1.085 90 L CA 1.827 56.652 54.840 -0.025 0.000 0.755 90 L CB -0.868 41.176 42.059 -0.025 0.000 0.904 90 L HN 0.422 nan 8.230 nan 0.000 0.435 91 T N -3.447 111.101 114.554 -0.011 0.000 2.821 91 T HA -0.220 4.141 4.350 0.017 0.000 0.267 91 T C 1.788 176.487 174.700 -0.001 0.000 1.046 91 T CA 0.906 63.002 62.100 -0.006 0.000 1.139 91 T CB -0.300 68.568 68.868 -0.000 0.000 0.871 91 T HN 0.337 nan 8.240 nan 0.000 0.454 92 Q N 0.977 120.780 119.800 0.006 0.000 2.170 92 Q HA 0.013 4.364 4.340 0.017 0.000 0.203 92 Q C 2.296 178.311 176.000 0.026 0.000 0.976 92 Q CA 1.501 57.314 55.803 0.017 0.000 0.858 92 Q CB -0.453 28.299 28.738 0.023 0.000 0.907 92 Q HN 0.856 nan 8.270 nan 0.000 0.433 93 I N -3.902 116.671 120.570 0.005 0.000 3.810 93 I HA 0.343 4.523 4.170 0.017 0.000 0.322 93 I C 0.733 176.819 176.117 -0.053 0.000 1.288 93 I CA 0.417 61.711 61.300 -0.011 0.000 1.143 93 I CB -0.192 37.749 38.000 -0.097 0.000 1.012 93 I HN 0.128 nan 8.210 nan 0.000 0.423 94 G N 1.795 110.581 108.800 -0.024 0.000 2.249 94 G HA2 -0.325 3.645 3.960 0.017 0.000 0.273 94 G HA3 -0.325 3.645 3.960 0.017 0.000 0.273 94 G C 0.206 175.075 174.900 -0.051 0.000 1.036 94 G CA 0.222 45.307 45.100 -0.025 0.000 0.824 94 G HN 0.649 nan 8.290 nan 0.000 0.504 95 C N 1.673 120.935 119.300 -0.063 0.000 2.514 95 C HA 0.854 5.325 4.460 0.017 0.000 0.392 95 C C 1.087 176.053 174.990 -0.039 0.000 1.294 95 C CA 0.674 59.654 59.018 -0.065 0.000 1.957 95 C CB -0.070 27.627 27.740 -0.071 0.000 2.541 95 C HN 1.172 nan 8.230 nan 0.000 0.569 96 T N 4.677 119.210 114.554 -0.035 0.000 2.896 96 T HA 0.573 4.933 4.350 0.017 0.000 0.297 96 T C -0.869 173.821 174.700 -0.017 0.000 1.108 96 T CA -0.802 61.282 62.100 -0.027 0.000 1.004 96 T CB 0.961 69.808 68.868 -0.035 0.000 1.159 96 T HN 0.645 nan 8.240 nan 0.000 0.499 97 L N 2.342 123.562 121.223 -0.005 0.000 2.312 97 L HA 0.532 4.882 4.340 0.017 0.000 0.281 97 L C 0.219 177.085 176.870 -0.006 0.000 1.070 97 L CA -0.776 54.086 54.840 0.036 0.000 0.805 97 L CB 0.834 42.952 42.059 0.098 0.000 1.174 97 L HN 0.695 nan 8.230 nan 0.000 0.434 98 N N 3.878 122.600 118.700 0.036 0.000 2.225 98 N HA 0.705 5.455 4.740 0.017 0.000 0.298 98 N C -1.203 174.369 175.510 0.103 0.000 1.076 98 N CA -0.330 52.686 53.050 -0.057 0.000 0.792 98 N CB 2.904 41.366 38.487 -0.042 0.000 1.498 98 N HN 0.429 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574