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 1yth_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 Q N 0.603 120.412 119.800 0.017 0.000 2.307 2 Q HA 0.711 5.155 4.340 0.174 0.000 0.262 2 Q C -1.211 174.802 176.000 0.022 0.000 0.961 2 Q CA -0.605 55.210 55.803 0.019 0.000 0.882 2 Q CB 0.989 29.745 28.738 0.030 0.000 1.264 2 Q HN 0.370 nan 8.270 nan 0.000 0.446 3 I N 3.610 124.188 120.570 0.014 0.000 2.436 3 I HA 0.319 4.593 4.170 0.174 0.000 0.289 3 I C 0.033 176.156 176.117 0.009 0.000 1.010 3 I CA -0.805 60.503 61.300 0.014 0.000 1.098 3 I CB 2.170 40.166 38.000 -0.007 0.000 1.266 3 I HN 0.724 nan 8.210 nan 0.000 0.434 4 T N 3.418 117.995 114.554 0.038 0.000 2.902 4 T HA 0.542 4.996 4.350 0.174 0.000 0.280 4 T C 0.318 174.961 174.700 -0.095 0.000 0.992 4 T CA -0.699 61.407 62.100 0.010 0.000 1.015 4 T CB 1.597 70.600 68.868 0.225 0.000 1.044 4 T HN 0.459 nan 8.240 nan 0.000 0.520 5 L N 0.321 121.341 121.223 -0.339 0.000 3.017 5 L HA 0.325 4.770 4.340 0.174 0.000 0.255 5 L C 0.841 177.479 176.870 -0.386 0.000 1.247 5 L CA -0.532 54.115 54.840 -0.321 0.000 1.038 5 L CB -0.254 41.608 42.059 -0.328 0.000 1.380 5 L HN 0.774 nan 8.230 nan 0.000 0.548 6 W N 1.057 122.349 121.300 -0.014 0.000 2.467 6 W HA -0.012 4.753 4.660 0.176 0.000 0.275 6 W C 1.524 178.035 176.519 -0.013 0.000 1.239 6 W CA 0.447 57.784 57.345 -0.013 0.000 1.266 6 W CB -0.010 29.445 29.460 -0.009 0.000 1.112 6 W HN 0.028 nan 8.180 nan 0.000 0.576 7 K N 0.978 121.463 120.400 0.142 0.000 2.306 7 K HA 0.552 4.976 4.320 0.174 0.000 0.236 7 K C -0.137 176.474 176.600 0.019 0.000 1.013 7 K CA -1.057 55.278 56.287 0.081 0.000 0.857 7 K CB 0.382 32.933 32.500 0.086 0.000 1.214 7 K HN -0.052 nan 8.250 nan 0.000 0.449 8 R N 1.949 122.453 120.500 0.006 0.000 2.570 8 R HA 0.094 4.539 4.340 0.174 0.000 0.277 8 R C -1.873 174.420 176.300 -0.013 0.000 1.039 8 R CA -1.208 54.884 56.100 -0.014 0.000 1.065 8 R CB 0.419 30.712 30.300 -0.012 0.000 0.964 8 R HN 0.519 nan 8.270 nan 0.000 0.428 9 P HA 0.050 nan 4.420 nan 0.000 0.237 9 P C -0.770 176.519 177.300 -0.019 0.000 1.788 9 P CA -0.073 63.014 63.100 -0.022 0.000 1.061 9 P CB 0.181 31.860 31.700 -0.035 0.000 1.967 10 L N 2.607 123.823 121.223 -0.012 0.000 2.350 10 L HA 0.421 4.865 4.340 0.174 0.000 0.275 10 L C 0.589 177.453 176.870 -0.010 0.000 1.099 10 L CA -0.536 54.297 54.840 -0.012 0.000 0.808 10 L CB 1.416 43.471 42.059 -0.008 0.000 1.149 10 L HN 0.027 nan 8.230 nan 0.000 0.442 11 V N 1.574 121.480 119.914 -0.013 0.000 3.007 11 V HA 0.508 4.733 4.120 0.174 0.000 0.311 11 V C -0.219 175.869 176.094 -0.009 0.000 1.120 11 V CA -0.554 61.739 62.300 -0.012 0.000 0.980 11 V CB 2.873 34.684 31.823 -0.022 0.000 1.033 11 V HN 0.861 nan 8.190 nan 0.000 0.429 12 T N 5.821 120.372 114.554 -0.005 0.000 2.806 12 T HA 0.595 5.050 4.350 0.174 0.000 0.290 12 T C -0.224 174.475 174.700 -0.002 0.000 0.966 12 T CA 0.099 62.197 62.100 -0.003 0.000 1.060 12 T CB 0.349 69.217 68.868 0.000 0.000 0.927 12 T HN 0.600 nan 8.240 nan 0.000 0.485 13 I N 0.359 120.926 120.570 -0.006 0.000 2.797 13 I HA 0.760 5.034 4.170 0.174 0.000 0.307 13 I C -0.324 175.789 176.117 -0.006 0.000 1.033 13 I CA -1.360 59.937 61.300 -0.005 0.000 1.071 13 I CB 2.039 40.033 38.000 -0.010 0.000 1.255 13 I HN 0.348 nan 8.210 nan 0.000 0.445 14 R N 4.599 125.096 120.500 -0.005 0.000 2.439 14 R HA 0.738 5.183 4.340 0.174 0.000 0.310 14 R C -1.915 174.376 176.300 -0.015 0.000 0.955 14 R CA -0.699 55.396 56.100 -0.009 0.000 0.853 14 R CB 1.871 32.170 30.300 -0.003 0.000 1.171 14 R HN 0.932 nan 8.270 nan 0.000 0.449 15 I N 2.842 123.397 120.570 -0.025 0.000 2.610 15 I HA 0.300 4.575 4.170 0.174 0.000 0.289 15 I C 0.380 176.468 176.117 -0.049 0.000 1.163 15 I CA 0.206 61.484 61.300 -0.038 0.000 1.044 15 I CB 1.904 39.876 38.000 -0.047 0.000 1.251 15 I HN 0.887 nan 8.210 nan 0.000 0.424 16 G N 4.564 113.334 108.800 -0.050 0.000 2.225 16 G HA2 -0.121 3.943 3.960 0.174 0.000 0.267 16 G HA3 -0.121 3.943 3.960 0.174 0.000 0.267 16 G C 1.078 175.956 174.900 -0.036 0.000 1.024 16 G CA 0.596 45.664 45.100 -0.053 0.000 0.784 16 G HN 2.099 nan 8.290 nan 0.000 0.507 17 G N -2.057 106.727 108.800 -0.026 0.000 2.199 17 G HA2 -0.273 3.791 3.960 0.174 0.000 0.254 17 G HA3 -0.273 3.791 3.960 0.174 0.000 0.254 17 G C 0.332 175.220 174.900 -0.019 0.000 0.982 17 G CA 1.050 46.139 45.100 -0.019 0.000 0.632 17 G HN 1.113 nan 8.290 nan 0.000 0.529 18 Q N -0.260 119.525 119.800 -0.026 0.000 2.230 18 Q HA 0.657 5.102 4.340 0.174 0.000 0.253 18 Q C -0.358 175.629 176.000 -0.021 0.000 0.919 18 Q CA -0.765 55.023 55.803 -0.024 0.000 0.908 18 Q CB 1.765 30.484 28.738 -0.031 0.000 1.245 18 Q HN 0.202 nan 8.270 nan 0.000 0.437 19 L N 2.428 123.641 121.223 -0.016 0.000 2.357 19 L HA 0.427 4.871 4.340 0.174 0.000 0.273 19 L C -0.014 176.846 176.870 -0.016 0.000 1.080 19 L CA 0.380 55.212 54.840 -0.013 0.000 0.803 19 L CB 0.759 42.812 42.059 -0.009 0.000 1.174 19 L HN 0.467 nan 8.230 nan 0.000 0.443 20 K N 1.325 121.716 120.400 -0.016 0.000 2.548 20 K HA 0.475 4.899 4.320 0.174 0.000 0.282 20 K C -1.363 175.228 176.600 -0.014 0.000 1.006 20 K CA -0.982 55.294 56.287 -0.017 0.000 0.892 20 K CB 2.008 34.494 32.500 -0.023 0.000 1.499 20 K HN 0.240 nan 8.250 nan 0.000 0.433 21 E N 0.360 120.551 120.200 -0.014 0.000 2.179 21 E HA 0.675 5.130 4.350 0.174 0.000 0.275 21 E C -1.475 175.116 176.600 -0.016 0.000 0.945 21 E CA -0.371 56.021 56.400 -0.013 0.000 0.792 21 E CB 1.888 31.582 29.700 -0.011 0.000 1.125 21 E HN 0.658 nan 8.360 nan 0.000 0.397 22 A N 3.214 126.024 122.820 -0.016 0.000 2.572 22 A HA 0.521 4.945 4.320 0.174 0.000 0.295 22 A C -1.532 176.039 177.584 -0.020 0.000 1.072 22 A CA -0.724 51.302 52.037 -0.019 0.000 0.691 22 A CB 1.128 20.116 19.000 -0.020 0.000 1.291 22 A HN 0.585 nan 8.150 nan 0.000 0.404 23 L N 2.091 123.300 121.223 -0.023 0.000 2.281 23 L HA 0.293 4.738 4.340 0.174 0.000 0.285 23 L C -0.955 175.898 176.870 -0.028 0.000 1.074 23 L CA -0.820 54.005 54.840 -0.025 0.000 0.817 23 L CB 0.899 42.941 42.059 -0.027 0.000 1.168 23 L HN 0.639 nan 8.230 nan 0.000 0.434 24 L N 5.072 126.276 121.223 -0.031 0.000 2.456 24 L HA 0.169 4.614 4.340 0.174 0.000 0.277 24 L C -0.006 176.843 176.870 -0.036 0.000 1.124 24 L CA 0.521 55.340 54.840 -0.034 0.000 0.880 24 L CB 0.066 42.102 42.059 -0.038 0.000 1.192 24 L HN 0.454 nan 8.230 nan 0.000 0.463 25 D N 1.422 121.801 120.400 -0.034 0.000 2.440 25 D HA 0.148 4.893 4.640 0.174 0.000 0.252 25 D C 1.068 177.349 176.300 -0.032 0.000 1.180 25 D CA -0.175 53.803 54.000 -0.036 0.000 0.894 25 D CB 1.287 42.066 40.800 -0.035 0.000 1.111 25 D HN 0.593 nan 8.370 nan 0.000 0.544 26 T N -0.137 114.396 114.554 -0.034 0.000 3.072 26 T HA 0.069 4.523 4.350 0.174 0.000 0.266 26 T C 1.620 176.303 174.700 -0.027 0.000 1.127 26 T CA 0.607 62.691 62.100 -0.027 0.000 1.107 26 T CB 0.073 68.925 68.868 -0.026 0.000 0.910 26 T HN 0.304 nan 8.240 nan 0.000 0.513 27 G N 0.509 109.289 108.800 -0.034 0.000 3.088 27 G HA2 0.528 4.592 3.960 0.174 0.000 0.212 27 G HA3 0.528 4.592 3.960 0.174 0.000 0.212 27 G C 0.331 175.210 174.900 -0.035 0.000 1.173 27 G CA 0.001 45.081 45.100 -0.035 0.000 0.779 27 G HN 0.816 nan 8.290 nan 0.000 0.540 28 A N 0.037 122.838 122.820 -0.032 0.000 2.331 28 A HA 0.577 5.001 4.320 0.174 0.000 0.320 28 A C 0.488 178.058 177.584 -0.023 0.000 1.138 28 A CA -0.526 51.492 52.037 -0.033 0.000 0.790 28 A CB 1.216 20.196 19.000 -0.033 0.000 1.206 28 A HN 0.010 nan 8.150 nan 0.000 0.470 29 D N 0.686 121.073 120.400 -0.022 0.000 2.149 29 D HA -0.019 4.726 4.640 0.174 0.000 0.201 29 D C 0.031 176.327 176.300 -0.006 0.000 0.972 29 D CA 1.507 55.501 54.000 -0.011 0.000 0.835 29 D CB 0.275 41.071 40.800 -0.007 0.000 0.966 29 D HN 0.646 nan 8.370 nan 0.000 0.476 30 D N -0.583 119.811 120.400 -0.010 0.000 2.467 30 D HA 0.269 5.013 4.640 0.174 0.000 0.245 30 D C -0.391 175.906 176.300 -0.006 0.000 1.038 30 D CA -0.345 53.654 54.000 -0.002 0.000 1.038 30 D CB 1.563 42.364 40.800 0.001 0.000 1.278 30 D HN -0.266 nan 8.370 nan 0.000 0.564 31 T N 0.556 115.111 114.554 0.003 0.000 2.749 31 T HA 0.418 4.873 4.350 0.174 0.000 0.287 31 T C -0.496 174.205 174.700 0.002 0.000 0.970 31 T CA -0.540 61.560 62.100 -0.000 0.000 0.980 31 T CB 0.891 69.763 68.868 0.006 0.000 0.924 31 T HN 0.195 nan 8.240 nan 0.000 0.456 32 V N 6.033 125.942 119.914 -0.009 0.000 2.569 32 V HA 0.691 4.916 4.120 0.174 0.000 0.301 32 V C -1.688 174.396 176.094 -0.017 0.000 1.044 32 V CA -0.846 61.448 62.300 -0.009 0.000 0.874 32 V CB 1.241 33.053 31.823 -0.018 0.000 1.002 32 V HN 0.629 nan 8.190 nan 0.000 0.424 33 L N 5.077 126.291 121.223 -0.015 0.000 2.331 33 L HA 0.607 5.051 4.340 0.174 0.000 0.275 33 L C 0.591 177.443 176.870 -0.030 0.000 1.022 33 L CA -0.071 54.754 54.840 -0.025 0.000 0.812 33 L CB 1.654 43.694 42.059 -0.031 0.000 1.257 33 L HN 0.725 nan 8.230 nan 0.000 0.435 34 E N 1.026 121.206 120.200 -0.033 0.000 2.438 34 E HA -0.024 4.430 4.350 0.174 0.000 0.261 34 E C -0.189 176.385 176.600 -0.044 0.000 1.103 34 E CA -0.185 56.194 56.400 -0.036 0.000 0.959 34 E CB 0.360 30.040 29.700 -0.033 0.000 0.958 34 E HN 0.317 nan 8.360 nan 0.000 0.447 35 E N 2.379 122.551 120.200 -0.046 0.000 2.415 35 E HA -0.010 4.444 4.350 0.174 0.000 0.260 35 E C -0.498 176.068 176.600 -0.056 0.000 1.016 35 E CA 0.527 56.893 56.400 -0.057 0.000 0.924 35 E CB 0.182 29.848 29.700 -0.056 0.000 0.961 35 E HN 0.412 nan 8.360 nan 0.000 0.459 36 M N 2.441 122.000 119.600 -0.069 0.000 2.618 36 M HA 0.479 5.063 4.480 0.174 0.000 0.281 36 M C -1.052 175.193 176.300 -0.091 0.000 1.267 36 M CA -1.057 54.198 55.300 -0.075 0.000 0.845 36 M CB 1.716 34.264 32.600 -0.085 0.000 1.732 36 M HN -0.077 nan 8.290 nan 0.000 0.461 37 N N 2.425 121.079 118.700 -0.076 0.000 2.444 37 N HA 0.590 5.435 4.740 0.174 0.000 0.271 37 N C -1.370 174.060 175.510 -0.134 0.000 1.069 37 N CA -0.098 52.915 53.050 -0.061 0.000 0.965 37 N CB 1.473 39.948 38.487 -0.020 0.000 1.092 37 N HN 0.621 nan 8.380 nan 0.000 0.476 38 L N 2.559 123.643 121.223 -0.231 0.000 2.354 38 L HA 0.544 4.989 4.340 0.174 0.000 0.264 38 L C -2.000 174.772 176.870 -0.163 0.000 1.008 38 L CA -1.915 52.696 54.840 -0.382 0.000 0.819 38 L CB 2.472 43.954 42.059 -0.962 0.000 1.339 38 L HN 0.302 nan 8.230 nan 0.000 0.420 39 P HA 0.409 nan 4.420 nan 0.000 0.275 39 P C -0.307 177.114 177.300 0.202 0.000 1.228 39 P CA 0.179 63.322 63.100 0.071 0.000 0.786 39 P CB 1.348 33.068 31.700 0.032 0.000 0.927 40 G N -0.828 108.133 108.800 0.268 0.000 2.406 40 G HA2 0.385 4.449 3.960 0.174 0.000 0.680 40 G HA3 0.385 4.449 3.960 0.174 0.000 0.680 40 G C -0.895 174.193 174.900 0.314 0.000 1.338 40 G CA -0.356 44.919 45.100 0.292 0.000 0.941 40 G HN 0.614 nan 8.290 nan 0.000 0.633 41 K N 0.384 120.873 120.400 0.149 0.000 2.249 41 K HA 0.697 5.122 4.320 0.174 0.000 0.280 41 K C 0.357 176.929 176.600 -0.048 0.000 1.033 41 K CA 0.360 56.636 56.287 -0.020 0.000 0.946 41 K CB 0.615 33.073 32.500 -0.070 0.000 1.005 41 K HN 1.672 nan 8.250 nan 0.000 0.469 42 W N -0.897 120.248 121.300 -0.258 0.000 2.799 42 W HA 0.773 5.529 4.660 0.160 0.000 0.349 42 W C -0.233 176.133 176.519 -0.255 0.000 1.100 42 W CA -0.932 56.125 57.345 -0.481 0.000 1.174 42 W CB 0.473 29.290 29.460 -1.073 0.000 1.427 42 W HN 0.766 nan 8.180 nan 0.000 0.547 43 K N 2.685 123.107 120.400 0.037 0.000 2.203 43 K HA 0.627 5.051 4.320 0.174 0.000 0.251 43 K C -2.768 173.973 176.600 0.236 0.000 0.944 43 K CA -1.787 54.499 56.287 -0.003 0.000 0.829 43 K CB 0.673 33.165 32.500 -0.013 0.000 1.125 43 K HN 0.402 nan 8.250 nan 0.000 0.430 44 P HA 0.262 nan 4.420 nan 0.000 0.271 44 P C -1.029 176.343 177.300 0.121 0.000 1.218 44 P CA -0.080 63.163 63.100 0.238 0.000 0.780 44 P CB 0.910 32.740 31.700 0.217 0.000 0.901 45 K N 2.199 122.660 120.400 0.101 0.000 2.512 45 K HA 0.575 4.999 4.320 0.174 0.000 0.263 45 K C -1.128 175.522 176.600 0.083 0.000 0.966 45 K CA -0.856 55.478 56.287 0.078 0.000 0.851 45 K CB 1.930 34.471 32.500 0.067 0.000 1.395 45 K HN 0.395 nan 8.250 nan 0.000 0.440 46 M N 4.624 124.286 119.600 0.102 0.000 2.383 46 M HA 0.472 5.056 4.480 0.174 0.000 0.325 46 M C -0.566 175.835 176.300 0.169 0.000 1.092 46 M CA -0.955 54.434 55.300 0.147 0.000 0.961 46 M CB 1.543 34.256 32.600 0.188 0.000 1.672 46 M HN 0.589 nan 8.290 nan 0.000 0.438 47 I N -0.755 119.877 120.570 0.104 0.000 2.934 47 I HA 1.005 5.279 4.170 0.174 0.000 0.306 47 I C -0.349 175.541 176.117 -0.378 0.000 1.110 47 I CA -0.869 60.411 61.300 -0.033 0.000 1.019 47 I CB 2.250 40.215 38.000 -0.059 0.000 1.227 47 I HN 0.641 nan 8.210 nan 0.000 0.434 48 G N 1.096 109.429 108.800 -0.778 0.000 2.454 48 G HA2 0.769 4.833 3.960 0.174 0.000 0.329 48 G HA3 0.769 4.833 3.960 0.174 0.000 0.329 48 G C -0.718 173.857 174.900 -0.542 0.000 1.177 48 G CA -0.568 43.785 45.100 -1.245 0.000 0.951 48 G HN 1.098 nan 8.290 nan 0.000 0.485 49 G N -0.601 107.954 108.800 -0.409 0.000 3.135 49 G HA2 0.428 4.492 3.960 0.174 0.000 0.278 49 G HA3 0.428 4.492 3.960 0.174 0.000 0.278 49 G C 0.532 175.338 174.900 -0.157 0.000 1.302 49 G CA -0.376 44.595 45.100 -0.214 0.000 0.880 49 G HN 0.589 nan 8.290 nan 0.000 0.574 50 I N 0.585 121.098 120.570 -0.095 0.000 2.286 50 I HA 0.047 4.322 4.170 0.174 0.000 0.248 50 I C 2.393 178.485 176.117 -0.041 0.000 1.115 50 I CA 2.311 63.576 61.300 -0.059 0.000 1.392 50 I CB -0.116 37.858 38.000 -0.044 0.000 1.065 50 I HN 0.473 nan 8.210 nan 0.000 0.418 51 G N -0.892 107.881 108.800 -0.045 0.000 3.042 51 G HA2 0.499 4.564 3.960 0.174 0.000 0.212 51 G HA3 0.499 4.564 3.960 0.174 0.000 0.212 51 G C 0.689 175.591 174.900 0.004 0.000 1.166 51 G CA 0.445 45.535 45.100 -0.017 0.000 0.767 51 G HN 0.811 nan 8.290 nan 0.000 0.546 52 G N -0.977 107.812 108.800 -0.019 0.000 2.302 52 G HA2 0.206 4.270 3.960 0.174 0.000 0.276 52 G HA3 0.206 4.270 3.960 0.174 0.000 0.276 52 G C -1.415 173.445 174.900 -0.067 0.000 1.316 52 G CA -1.108 44.040 45.100 0.080 0.000 0.988 52 G HN 0.118 nan 8.290 nan 0.000 0.479 53 F N 0.919 120.869 119.950 -0.000 0.000 2.450 53 F HA 0.813 5.346 4.527 0.009 0.000 0.332 53 F C 0.982 176.783 175.800 0.001 0.000 1.093 53 F CA -0.520 57.480 58.000 0.001 0.000 1.003 53 F CB 1.795 40.797 39.000 0.003 0.000 1.151 53 F HN 0.622 nan 8.300 nan 0.000 0.474 54 I N -1.222 119.402 120.570 0.089 0.000 2.934 54 I HA 0.881 5.155 4.170 0.174 0.000 0.306 54 I C -0.734 175.426 176.117 0.072 0.000 1.110 54 I CA -1.259 60.077 61.300 0.060 0.000 1.019 54 I CB 1.570 39.572 38.000 0.004 0.000 1.227 54 I HN 0.482 nan 8.210 nan 0.000 0.434 55 K N 3.234 123.667 120.400 0.055 0.000 2.156 55 K HA 0.826 5.250 4.320 0.174 0.000 0.271 55 K C -0.566 176.044 176.600 0.017 0.000 0.995 55 K CA -0.147 56.172 56.287 0.052 0.000 0.890 55 K CB 1.303 33.837 32.500 0.056 0.000 1.073 55 K HN 1.003 nan 8.250 nan 0.000 0.454 56 V N -1.693 118.231 119.914 0.016 0.000 3.141 56 V HA 0.732 4.957 4.120 0.174 0.000 0.312 56 V C -0.474 175.598 176.094 -0.037 0.000 1.157 56 V CA -1.481 60.806 62.300 -0.022 0.000 1.041 56 V CB 1.948 33.767 31.823 -0.005 0.000 1.071 56 V HN 0.833 nan 8.190 nan 0.000 0.441 57 R N 1.215 121.636 120.500 -0.133 0.000 2.346 57 R HA 0.530 4.974 4.340 0.174 0.000 0.311 57 R C -0.673 175.576 176.300 -0.085 0.000 0.983 57 R CA -0.431 55.533 56.100 -0.227 0.000 0.880 57 R CB 1.713 31.539 30.300 -0.791 0.000 1.100 57 R HN 0.878 nan 8.270 nan 0.000 0.453 58 Q N 3.282 123.079 119.800 -0.005 0.000 2.314 58 Q HA 0.232 4.677 4.340 0.174 0.000 0.259 58 Q C -1.484 174.483 176.000 -0.056 0.000 0.951 58 Q CA -0.575 55.244 55.803 0.027 0.000 0.909 58 Q CB 0.874 29.646 28.738 0.056 0.000 1.236 58 Q HN 0.539 nan 8.270 nan 0.000 0.444 59 Y N 2.408 122.776 120.300 0.112 0.000 2.331 59 Y HA 0.307 4.963 4.550 0.177 0.000 0.338 59 Y C -0.146 175.797 175.900 0.071 0.000 0.992 59 Y CA -0.744 57.423 58.100 0.112 0.000 1.121 59 Y CB 1.408 39.918 38.460 0.083 0.000 1.184 59 Y HN 0.591 nan 8.280 nan 0.000 0.469 60 D N 2.330 122.850 120.400 0.199 0.000 2.277 60 D HA 0.145 4.890 4.640 0.174 0.000 0.250 60 D C -0.103 176.265 176.300 0.113 0.000 1.032 60 D CA -0.150 53.925 54.000 0.125 0.000 0.947 60 D CB 0.997 41.846 40.800 0.082 0.000 1.159 60 D HN 0.459 nan 8.370 nan 0.000 0.460 61 Q N 0.038 119.884 119.800 0.078 0.000 2.453 61 Q HA -0.173 4.271 4.340 0.174 0.000 0.294 61 Q C -0.503 175.532 176.000 0.057 0.000 1.295 61 Q CA 0.639 56.478 55.803 0.059 0.000 0.853 61 Q CB -1.103 27.666 28.738 0.052 0.000 1.193 61 Q HN 0.406 nan 8.270 nan 0.000 0.461 62 I N 1.021 121.625 120.570 0.058 0.000 2.396 62 I HA 0.279 4.554 4.170 0.174 0.000 0.292 62 I C -1.888 174.241 176.117 0.021 0.000 0.999 62 I CA -2.310 59.011 61.300 0.035 0.000 1.310 62 I CB 0.903 38.917 38.000 0.024 0.000 1.404 62 I HN -0.123 nan 8.210 nan 0.000 0.496 63 P HA 0.347 nan 4.420 nan 0.000 0.286 63 P C -0.910 176.391 177.300 0.002 0.000 1.269 63 P CA -0.268 62.837 63.100 0.009 0.000 0.787 63 P CB 1.162 32.867 31.700 0.007 0.000 0.920 64 V N 2.772 122.690 119.914 0.007 0.000 2.760 64 V HA 0.373 4.598 4.120 0.174 0.000 0.309 64 V C -0.208 175.895 176.094 0.015 0.000 1.077 64 V CA -0.637 61.665 62.300 0.004 0.000 0.910 64 V CB 2.222 34.046 31.823 0.002 0.000 1.008 64 V HN 0.471 nan 8.190 nan 0.000 0.424 65 E N 3.994 124.203 120.200 0.015 0.000 2.129 65 E HA 0.601 5.056 4.350 0.174 0.000 0.268 65 E C -1.415 175.204 176.600 0.032 0.000 0.900 65 E CA -0.524 55.893 56.400 0.030 0.000 0.755 65 E CB 1.298 31.012 29.700 0.023 0.000 1.117 65 E HN 0.653 nan 8.360 nan 0.000 0.410 66 I N 4.627 125.225 120.570 0.046 0.000 2.354 66 I HA 0.174 4.448 4.170 0.174 0.000 0.286 66 I C -0.001 176.135 176.117 0.032 0.000 1.007 66 I CA -0.752 60.559 61.300 0.019 0.000 1.167 66 I CB 1.240 39.236 38.000 -0.005 0.000 1.320 66 I HN 0.757 nan 8.210 nan 0.000 0.458 67 C N 5.412 124.729 119.300 0.030 0.000 4.268 67 C HA -0.180 4.385 4.460 0.174 0.000 0.299 67 C C 1.635 176.717 174.990 0.154 0.000 1.429 67 C CA 0.788 59.838 59.018 0.054 0.000 2.018 67 C CB -2.422 25.318 27.740 0.001 0.000 1.277 67 C HN 1.291 nan 8.230 nan 0.000 0.767 68 G N -1.234 107.640 108.800 0.124 0.000 2.179 68 G HA2 -0.243 3.821 3.960 0.174 0.000 0.260 68 G HA3 -0.243 3.821 3.960 0.174 0.000 0.260 68 G C -0.298 174.690 174.900 0.148 0.000 0.977 68 G CA 0.741 45.909 45.100 0.114 0.000 0.641 68 G HN 0.857 nan 8.290 nan 0.000 0.533 69 H N 0.767 119.838 119.070 0.001 0.000 2.458 69 H HA 0.689 5.350 4.556 0.174 0.000 0.330 69 H C 0.605 175.934 175.328 0.001 0.000 1.111 69 H CA 0.460 56.509 56.048 0.001 0.000 1.245 69 H CB 1.238 31.001 29.762 0.002 0.000 1.456 69 H HN 0.625 nan 8.280 nan 0.000 0.488 70 K N 1.274 121.729 120.400 0.091 0.000 2.143 70 K HA 0.832 5.257 4.320 0.174 0.000 0.272 70 K C -0.325 176.308 176.600 0.054 0.000 1.001 70 K CA -0.288 56.031 56.287 0.053 0.000 0.915 70 K CB 0.906 33.419 32.500 0.022 0.000 1.047 70 K HN 0.834 nan 8.250 nan 0.000 0.458 71 A N 1.250 124.094 122.820 0.040 0.000 2.498 71 A HA 0.874 5.299 4.320 0.174 0.000 0.298 71 A C -1.073 176.526 177.584 0.025 0.000 1.075 71 A CA -0.648 51.409 52.037 0.033 0.000 0.714 71 A CB 1.050 20.068 19.000 0.030 0.000 1.299 71 A HN 0.709 nan 8.150 nan 0.000 0.407 72 I N 1.449 122.034 120.570 0.025 0.000 2.497 72 I HA 0.629 4.904 4.170 0.174 0.000 0.284 72 I C 0.409 176.543 176.117 0.029 0.000 1.060 72 I CA -0.062 61.253 61.300 0.025 0.000 1.071 72 I CB 2.089 40.103 38.000 0.023 0.000 1.216 72 I HN 0.941 nan 8.210 nan 0.000 0.442 73 G N 3.144 111.963 108.800 0.033 0.000 2.554 73 G HA2 0.411 4.475 3.960 0.174 0.000 0.306 73 G HA3 0.411 4.475 3.960 0.174 0.000 0.306 73 G C -1.211 173.720 174.900 0.051 0.000 1.320 73 G CA -0.461 44.662 45.100 0.038 0.000 0.800 73 G HN 0.269 nan 8.290 nan 0.000 0.481 74 T N 0.121 114.708 114.554 0.054 0.000 2.907 74 T HA 0.501 4.955 4.350 0.174 0.000 0.298 74 T C -0.246 174.497 174.700 0.072 0.000 1.017 74 T CA 0.084 62.228 62.100 0.074 0.000 1.118 74 T CB 1.338 70.243 68.868 0.062 0.000 0.948 74 T HN 0.479 nan 8.240 nan 0.000 0.531 75 V N 4.568 124.546 119.914 0.107 0.000 2.588 75 V HA 0.465 4.689 4.120 0.174 0.000 0.304 75 V C -0.408 175.773 176.094 0.145 0.000 1.042 75 V CA -0.866 61.490 62.300 0.093 0.000 0.877 75 V CB 1.772 33.633 31.823 0.063 0.000 0.996 75 V HN 0.691 nan 8.190 nan 0.000 0.425 76 L N 4.925 126.203 121.223 0.091 0.000 2.317 76 L HA 0.737 5.182 4.340 0.174 0.000 0.281 76 L C -0.757 176.152 176.870 0.064 0.000 1.024 76 L CA -0.876 54.014 54.840 0.083 0.000 0.810 76 L CB 1.965 44.047 42.059 0.039 0.000 1.240 76 L HN 0.308 nan 8.230 nan 0.000 0.427 77 V N 1.863 121.815 119.914 0.063 0.000 2.487 77 V HA 0.932 5.156 4.120 0.174 0.000 0.298 77 V C 0.272 176.341 176.094 -0.042 0.000 1.028 77 V CA -0.137 62.172 62.300 0.015 0.000 0.860 77 V CB 1.501 33.358 31.823 0.057 0.000 0.991 77 V HN 1.019 nan 8.190 nan 0.000 0.427 78 G N 5.302 114.076 108.800 -0.043 0.000 2.427 78 G HA2 0.440 4.504 3.960 0.174 0.000 0.306 78 G HA3 0.440 4.504 3.960 0.174 0.000 0.306 78 G C -3.135 171.741 174.900 -0.040 0.000 1.280 78 G CA -0.473 44.596 45.100 -0.052 0.000 0.837 78 G HN 0.397 nan 8.290 nan 0.000 0.482 79 P HA 0.212 nan 4.420 nan 0.000 0.225 79 P C 0.003 177.286 177.300 -0.028 0.000 1.813 79 P CA 0.301 63.384 63.100 -0.028 0.000 1.013 79 P CB 0.097 31.783 31.700 -0.023 0.000 1.961 80 T N 2.355 116.891 114.554 -0.030 0.000 2.882 80 T HA 0.304 4.758 4.350 0.174 0.000 0.287 80 T C -0.935 173.748 174.700 -0.028 0.000 0.992 80 T CA -1.962 60.119 62.100 -0.032 0.000 1.076 80 T CB 0.728 69.577 68.868 -0.033 0.000 0.961 80 T HN 0.108 nan 8.240 nan 0.000 0.490 81 P HA 0.116 nan 4.420 nan 0.000 0.226 81 P C 0.143 177.429 177.300 -0.023 0.000 1.153 81 P CA 0.422 63.508 63.100 -0.023 0.000 0.777 81 P CB 0.278 31.964 31.700 -0.023 0.000 0.794 82 V N -0.113 119.786 119.914 -0.026 0.000 3.048 82 V HA 0.320 4.545 4.120 0.174 0.000 0.303 82 V C -1.491 174.587 176.094 -0.026 0.000 1.214 82 V CA -1.081 61.204 62.300 -0.024 0.000 0.984 82 V CB 2.262 34.070 31.823 -0.024 0.000 1.054 82 V HN -0.168 nan 8.190 nan 0.000 0.430 83 N N 5.555 124.241 118.700 -0.024 0.000 2.475 83 N HA 0.421 5.265 4.740 0.174 0.000 0.267 83 N C -0.370 175.126 175.510 -0.024 0.000 1.169 83 N CA 0.185 53.220 53.050 -0.025 0.000 0.947 83 N CB 0.923 39.396 38.487 -0.024 0.000 1.061 83 N HN 0.773 nan 8.380 nan 0.000 0.466 84 I N -0.671 119.884 120.570 -0.025 0.000 2.465 84 I HA 0.480 4.754 4.170 0.174 0.000 0.291 84 I C -0.721 175.384 176.117 -0.021 0.000 1.014 84 I CA -0.930 60.355 61.300 -0.025 0.000 1.093 84 I CB 1.736 39.718 38.000 -0.030 0.000 1.267 84 I HN 0.055 nan 8.210 nan 0.000 0.431 85 I N 5.428 125.985 120.570 -0.022 0.000 2.312 85 I HA 0.448 4.722 4.170 0.174 0.000 0.291 85 I C 0.943 177.049 176.117 -0.019 0.000 1.031 85 I CA 0.198 61.488 61.300 -0.018 0.000 1.293 85 I CB 0.692 38.679 38.000 -0.020 0.000 1.403 85 I HN 0.883 nan 8.210 nan 0.000 0.484 86 G N 5.666 114.457 108.800 -0.014 0.000 2.642 86 G HA2 0.402 4.467 3.960 0.174 0.000 0.291 86 G HA3 0.402 4.467 3.960 0.174 0.000 0.291 86 G C 0.832 175.726 174.900 -0.010 0.000 1.345 86 G CA -0.509 44.582 45.100 -0.015 0.000 1.043 86 G HN 0.557 nan 8.290 nan 0.000 0.528 87 R N 0.086 120.581 120.500 -0.009 0.000 2.152 87 R HA -0.122 4.323 4.340 0.174 0.000 0.232 87 R C 2.484 178.785 176.300 0.001 0.000 1.117 87 R CA 1.401 57.498 56.100 -0.004 0.000 0.981 87 R CB -0.112 30.186 30.300 -0.003 0.000 0.870 87 R HN 0.689 nan 8.270 nan 0.000 0.451 88 N N 1.148 119.851 118.700 0.004 0.000 2.205 88 N HA -0.208 4.637 4.740 0.174 0.000 0.186 88 N C 1.469 176.985 175.510 0.011 0.000 1.015 88 N CA 1.557 54.613 53.050 0.010 0.000 0.862 88 N CB -0.258 38.238 38.487 0.015 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.249 120.978 121.223 0.007 0.000 2.408 89 L HA 0.204 4.648 4.340 0.174 0.000 0.215 89 L C 2.457 179.329 176.870 0.003 0.000 1.081 89 L CA 0.038 54.883 54.840 0.008 0.000 0.840 89 L CB -0.171 41.892 42.059 0.007 0.000 1.002 89 L HN 0.013 nan 8.230 nan 0.000 0.468 90 L N 0.221 121.441 121.223 -0.005 0.000 2.083 90 L HA -0.175 4.270 4.340 0.174 0.000 0.209 90 L C 2.852 179.719 176.870 -0.005 0.000 1.083 90 L CA 1.950 56.782 54.840 -0.013 0.000 0.752 90 L CB -0.942 41.107 42.059 -0.017 0.000 0.899 90 L HN 0.441 nan 8.230 nan 0.000 0.433 91 T N -3.319 111.237 114.554 0.003 0.000 2.821 91 T HA -0.225 4.229 4.350 0.174 0.000 0.267 91 T C 1.773 176.482 174.700 0.016 0.000 1.046 91 T CA 0.970 63.076 62.100 0.009 0.000 1.139 91 T CB -0.329 68.545 68.868 0.010 0.000 0.871 91 T HN 0.360 nan 8.240 nan 0.000 0.454 92 Q N 1.102 120.913 119.800 0.019 0.000 2.135 92 Q HA -0.001 4.443 4.340 0.174 0.000 0.204 92 Q C 2.359 178.385 176.000 0.043 0.000 0.981 92 Q CA 1.593 57.413 55.803 0.028 0.000 0.856 92 Q CB -0.521 28.234 28.738 0.028 0.000 0.902 92 Q HN 0.858 nan 8.270 nan 0.000 0.425 93 I N -3.633 116.961 120.570 0.040 0.000 3.810 93 I HA 0.338 4.613 4.170 0.174 0.000 0.322 93 I C 0.739 176.890 176.117 0.057 0.000 1.288 93 I CA 0.483 61.827 61.300 0.073 0.000 1.143 93 I CB -0.185 37.822 38.000 0.012 0.000 1.012 93 I HN 0.159 nan 8.210 nan 0.000 0.423 94 G N 1.484 110.305 108.800 0.035 0.000 2.176 94 G HA2 -0.315 3.750 3.960 0.174 0.000 0.252 94 G HA3 -0.315 3.750 3.960 0.174 0.000 0.252 94 G C 0.237 175.141 174.900 0.008 0.000 1.024 94 G CA 0.101 45.219 45.100 0.029 0.000 0.755 94 G HN 0.639 nan 8.290 nan 0.000 0.507 95 C N 2.055 121.349 119.300 -0.011 0.000 2.585 95 C HA 0.783 5.347 4.460 0.174 0.000 0.406 95 C C 1.197 176.183 174.990 -0.007 0.000 1.312 95 C CA 0.730 59.734 59.018 -0.023 0.000 1.924 95 C CB -0.456 27.260 27.740 -0.041 0.000 2.578 95 C HN 1.076 nan 8.230 nan 0.000 0.580 96 T N 4.698 119.251 114.554 -0.001 0.000 2.916 96 T HA 0.599 5.053 4.350 0.174 0.000 0.292 96 T C -0.758 173.954 174.700 0.020 0.000 1.055 96 T CA -0.821 61.285 62.100 0.010 0.000 1.009 96 T CB 1.056 69.930 68.868 0.011 0.000 1.118 96 T HN 0.627 nan 8.240 nan 0.000 0.497 97 L N 2.311 123.559 121.223 0.041 0.000 2.292 97 L HA 0.522 4.966 4.340 0.174 0.000 0.284 97 L C 0.175 177.118 176.870 0.122 0.000 1.065 97 L CA -0.710 54.176 54.840 0.078 0.000 0.806 97 L CB 0.775 42.895 42.059 0.101 0.000 1.175 97 L HN 0.670 nan 8.230 nan 0.000 0.431 98 N N 3.664 122.454 118.700 0.149 0.000 2.225 98 N HA 0.687 5.531 4.740 0.174 0.000 0.298 98 N C -1.173 174.509 175.510 0.286 0.000 1.076 98 N CA -0.306 52.824 53.050 0.133 0.000 0.792 98 N CB 2.955 41.472 38.487 0.050 0.000 1.498 98 N HN 0.407 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 4.631 4.527 0.174 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574