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 3hcm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.309 55.300 0.015 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 S N 1.026 116.734 115.700 0.014 0.000 2.645 1 S HA 0.405 4.871 4.470 -0.007 0.000 0.266 1 S C 0.803 175.412 174.600 0.015 0.000 1.258 1 S CA -0.310 57.897 58.200 0.012 0.000 0.990 1 S CB 1.354 64.559 63.200 0.008 0.000 0.967 1 S HN 0.638 nan 8.310 nan 0.000 0.556 2 E N 0.266 120.474 120.200 0.013 0.000 2.031 2 E HA -0.107 4.239 4.350 -0.007 0.000 0.193 2 E C 1.877 178.487 176.600 0.017 0.000 0.994 2 E CA 0.902 57.312 56.400 0.016 0.000 0.800 2 E CB -0.855 28.852 29.700 0.012 0.000 0.752 2 E HN 0.616 nan 8.360 nan 0.000 0.447 3 L N 1.799 123.028 121.223 0.009 0.000 1.997 3 L HA -0.241 4.095 4.340 -0.007 0.000 0.216 3 L C 2.034 178.916 176.870 0.021 0.000 1.074 3 L CA 2.018 56.863 54.840 0.008 0.000 0.763 3 L CB -0.583 41.475 42.059 -0.003 0.000 0.890 3 L HN 0.109 nan 8.230 nan 0.000 0.434 4 E N -0.812 119.400 120.200 0.021 0.000 2.118 4 E HA -0.267 4.078 4.350 -0.007 0.000 0.195 4 E C 2.161 178.785 176.600 0.039 0.000 0.992 4 E CA 1.572 57.989 56.400 0.029 0.000 0.804 4 E CB -0.095 29.619 29.700 0.023 0.000 0.741 4 E HN 0.508 nan 8.360 nan 0.000 0.458 5 K N 0.178 120.600 120.400 0.037 0.000 2.097 5 K HA -0.086 4.230 4.320 -0.007 0.000 0.205 5 K C 2.136 178.770 176.600 0.057 0.000 1.050 5 K CA 1.016 57.330 56.287 0.044 0.000 0.938 5 K CB -0.061 32.462 32.500 0.038 0.000 0.718 5 K HN 0.050 nan 8.250 nan 0.000 0.442 6 A N 1.201 124.052 122.820 0.052 0.000 1.930 6 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 6 A C 2.110 179.743 177.584 0.082 0.000 1.175 6 A CA 1.321 53.396 52.037 0.062 0.000 0.627 6 A CB -0.418 18.609 19.000 0.045 0.000 0.815 6 A HN 0.165 nan 8.150 nan 0.000 0.443 7 M N -0.823 118.822 119.600 0.075 0.000 2.117 7 M HA -0.135 4.340 4.480 -0.007 0.000 0.262 7 M C 2.105 178.484 176.300 0.131 0.000 1.065 7 M CA 1.365 56.725 55.300 0.100 0.000 1.114 7 M CB -0.472 32.175 32.600 0.078 0.000 1.361 7 M HN 0.248 nan 8.290 nan 0.000 0.408 8 V N 0.443 120.419 119.914 0.103 0.000 2.295 8 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 8 V C 2.634 178.808 176.094 0.134 0.000 1.049 8 V CA 2.049 64.412 62.300 0.105 0.000 1.024 8 V CB -1.126 30.741 31.823 0.075 0.000 0.648 8 V HN 0.538 nan 8.190 nan 0.000 0.447 9 A N -0.473 122.424 122.820 0.129 0.000 1.986 9 A HA -0.192 4.124 4.320 -0.007 0.000 0.220 9 A C 2.196 179.911 177.584 0.217 0.000 1.171 9 A CA 1.839 53.964 52.037 0.147 0.000 0.640 9 A CB -0.517 18.555 19.000 0.120 0.000 0.811 9 A HN 0.536 nan 8.150 nan 0.000 0.451 10 L N -0.999 120.377 121.223 0.255 0.000 2.044 10 L HA -0.132 4.204 4.340 -0.007 0.000 0.205 10 L C 2.468 179.661 176.870 0.538 0.000 1.075 10 L CA 1.210 56.289 54.840 0.399 0.000 0.747 10 L CB -0.505 41.752 42.059 0.330 0.000 0.903 10 L HN 0.364 nan 8.230 nan 0.000 0.435 11 I N 0.100 120.904 120.570 0.390 0.000 2.226 11 I HA -0.302 3.864 4.170 -0.007 0.000 0.245 11 I C 2.265 178.524 176.117 0.236 0.000 1.100 11 I CA 1.517 62.956 61.300 0.231 0.000 1.374 11 I CB -0.320 37.715 38.000 0.059 0.000 1.057 11 I HN 0.293 nan 8.210 nan 0.000 0.413 12 D N 0.515 121.046 120.400 0.218 0.000 2.117 12 D HA -0.181 4.455 4.640 -0.007 0.000 0.197 12 D C 2.180 178.585 176.300 0.175 0.000 0.987 12 D CA 1.154 55.263 54.000 0.181 0.000 0.829 12 D CB -0.040 40.840 40.800 0.133 0.000 0.961 12 D HN 0.101 nan 8.370 nan 0.000 0.460 13 V N -0.427 119.618 119.914 0.217 0.000 2.427 13 V HA -0.105 4.010 4.120 -0.007 0.000 0.248 13 V C 2.074 178.270 176.094 0.171 0.000 1.051 13 V CA 1.588 64.029 62.300 0.234 0.000 1.048 13 V CB -0.695 31.298 31.823 0.283 0.000 0.666 13 V HN 0.277 nan 8.190 nan 0.000 0.456 14 F N 0.631 120.540 119.950 -0.068 0.000 2.126 14 F HA -0.193 4.331 4.527 -0.006 0.000 0.299 14 F C 2.392 178.093 175.800 -0.164 0.000 1.096 14 F CA 2.341 60.148 58.000 -0.322 0.000 1.255 14 F CB -0.443 38.446 39.000 -0.185 0.000 0.997 14 F HN 0.355 nan 8.300 nan 0.000 0.479 15 H N -0.204 118.833 119.070 -0.054 0.000 2.403 15 H HA -0.099 4.452 4.556 -0.008 0.000 0.298 15 H C 2.266 177.466 175.328 -0.212 0.000 1.059 15 H CA 1.463 57.403 56.048 -0.180 0.000 1.363 15 H CB -0.706 29.024 29.762 -0.054 0.000 1.410 15 H HN 0.440 nan 8.280 nan 0.000 0.528 16 Q N 0.156 119.932 119.800 -0.040 0.000 2.029 16 Q HA -0.236 4.099 4.340 -0.007 0.000 0.209 16 Q C 1.696 177.482 176.000 -0.356 0.000 0.999 16 Q CA 2.128 57.808 55.803 -0.204 0.000 0.857 16 Q CB -0.133 28.477 28.738 -0.214 0.000 0.926 16 Q HN 0.457 nan 8.270 nan 0.000 0.415 17 Y N -0.055 120.145 120.300 -0.168 0.000 2.314 17 Y HA -0.080 4.465 4.550 -0.008 0.000 0.294 17 Y C 2.875 178.618 175.900 -0.262 0.000 1.119 17 Y CA 1.097 59.086 58.100 -0.185 0.000 1.179 17 Y CB -0.131 38.233 38.460 -0.160 0.000 1.025 17 Y HN 0.336 nan 8.280 nan 0.000 0.541 18 S N -0.767 114.733 115.700 -0.333 0.000 2.447 18 S HA -0.058 4.408 4.470 -0.007 0.000 0.233 18 S C 1.950 176.411 174.600 -0.230 0.000 1.006 18 S CA 0.958 58.914 58.200 -0.407 0.000 0.957 18 S CB -0.726 61.931 63.200 -0.905 0.000 0.773 18 S HN 0.369 nan 8.310 nan 0.000 0.507 19 G N 0.470 109.154 108.800 -0.193 0.000 3.314 19 G HA2 0.251 4.207 3.960 -0.007 0.000 0.238 19 G HA3 0.251 4.207 3.960 -0.007 0.000 0.238 19 G C 1.285 176.102 174.900 -0.139 0.000 1.184 19 G CA -0.530 44.471 45.100 -0.165 0.000 0.806 19 G HN 0.459 nan 8.290 nan 0.000 0.536 20 R N 0.047 120.473 120.500 -0.124 0.000 2.064 20 R HA 0.152 4.487 4.340 -0.007 0.000 0.221 20 R C 0.099 176.355 176.300 -0.073 0.000 1.136 20 R CA 0.774 56.815 56.100 -0.099 0.000 0.980 20 R CB 0.206 30.454 30.300 -0.086 0.000 0.876 20 R HN 0.366 nan 8.270 nan 0.000 0.437 21 E N -0.578 119.585 120.200 -0.061 0.000 2.272 21 E HA 0.418 4.763 4.350 -0.007 0.000 0.269 21 E C -0.282 176.293 176.600 -0.041 0.000 0.877 21 E CA -0.337 56.037 56.400 -0.043 0.000 0.755 21 E CB 2.230 31.914 29.700 -0.027 0.000 1.192 21 E HN 0.278 nan 8.360 nan 0.000 0.422 22 G N 3.231 112.011 108.800 -0.033 0.000 2.574 22 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.286 22 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.286 22 G C -0.199 174.685 174.900 -0.026 0.000 1.212 22 G CA 0.099 45.187 45.100 -0.020 0.000 0.979 22 G HN 0.725 nan 8.290 nan 0.000 0.557 23 D N 1.554 121.953 120.400 -0.001 0.000 2.554 23 D HA 0.026 4.662 4.640 -0.007 0.000 0.251 23 D C 1.855 178.120 176.300 -0.058 0.000 1.213 23 D CA 0.351 54.362 54.000 0.018 0.000 0.900 23 D CB 0.430 41.274 40.800 0.074 0.000 1.135 23 D HN 0.424 nan 8.370 nan 0.000 0.522 24 K N 3.144 123.434 120.400 -0.183 0.000 2.280 24 K HA -0.155 4.161 4.320 -0.007 0.000 0.202 24 K C 1.132 177.547 176.600 -0.308 0.000 1.047 24 K CA 0.906 57.001 56.287 -0.320 0.000 0.942 24 K CB 0.042 32.266 32.500 -0.460 0.000 0.739 24 K HN 0.638 nan 8.250 nan 0.000 0.457 25 H N -0.049 119.054 119.070 0.054 0.000 2.551 25 H HA 0.232 4.784 4.556 -0.008 0.000 0.271 25 H C 0.135 175.574 175.328 0.184 0.000 0.984 25 H CA 0.178 56.322 56.048 0.160 0.000 1.164 25 H CB 0.728 30.605 29.762 0.191 0.000 1.437 25 H HN 0.019 nan 8.280 nan 0.000 0.550 26 K N 1.009 121.500 120.400 0.152 0.000 2.385 26 K HA 0.473 4.788 4.320 -0.007 0.000 0.248 26 K C -0.799 175.812 176.600 0.020 0.000 0.955 26 K CA -0.717 55.684 56.287 0.191 0.000 0.816 26 K CB 2.804 35.409 32.500 0.174 0.000 1.250 26 K HN -0.091 nan 8.250 nan 0.000 0.434 27 L N 3.818 125.091 121.223 0.084 0.000 2.255 27 L HA 0.318 4.654 4.340 -0.007 0.000 0.289 27 L C 0.325 177.216 176.870 0.035 0.000 1.046 27 L CA -0.664 54.186 54.840 0.017 0.000 0.816 27 L CB 0.602 42.688 42.059 0.045 0.000 1.197 27 L HN 0.538 nan 8.230 nan 0.000 0.427 28 K N 2.670 123.077 120.400 0.011 0.000 2.118 28 K HA 0.282 4.598 4.320 -0.007 0.000 0.240 28 K C 0.443 177.044 176.600 0.001 0.000 1.035 28 K CA -0.801 55.493 56.287 0.011 0.000 0.899 28 K CB 1.082 33.586 32.500 0.007 0.000 1.085 28 K HN 0.327 nan 8.250 nan 0.000 0.498 29 K N 0.443 120.841 120.400 -0.004 0.000 2.074 29 K HA -0.198 4.118 4.320 -0.007 0.000 0.209 29 K C 2.305 178.895 176.600 -0.016 0.000 1.048 29 K CA 2.345 58.623 56.287 -0.015 0.000 0.926 29 K CB -0.306 32.186 32.500 -0.013 0.000 0.713 29 K HN 0.773 nan 8.250 nan 0.000 0.444 30 S N 0.667 116.364 115.700 -0.005 0.000 2.428 30 S HA -0.087 4.379 4.470 -0.007 0.000 0.230 30 S C 1.746 176.354 174.600 0.014 0.000 1.014 30 S CA 0.758 58.959 58.200 0.001 0.000 0.957 30 S CB -0.025 63.178 63.200 0.005 0.000 0.784 30 S HN 0.299 nan 8.310 nan 0.000 0.499 31 E N 0.718 120.928 120.200 0.017 0.000 2.112 31 E HA 0.040 4.386 4.350 -0.007 0.000 0.190 31 E C 1.970 178.568 176.600 -0.003 0.000 0.979 31 E CA 0.823 57.254 56.400 0.052 0.000 0.814 31 E CB -0.262 29.456 29.700 0.032 0.000 0.762 31 E HN 0.402 nan 8.360 nan 0.000 0.460 32 L N 1.974 123.178 121.223 -0.032 0.000 2.046 32 L HA -0.181 4.154 4.340 -0.007 0.000 0.208 32 L C 2.176 178.992 176.870 -0.091 0.000 1.077 32 L CA 1.869 56.667 54.840 -0.069 0.000 0.747 32 L CB -0.273 41.743 42.059 -0.072 0.000 0.896 32 L HN -0.091 nan 8.230 nan 0.000 0.432 33 K N -0.861 119.501 120.400 -0.063 0.000 2.097 33 K HA -0.161 4.155 4.320 -0.007 0.000 0.205 33 K C 1.818 178.379 176.600 -0.066 0.000 1.050 33 K CA 1.392 57.647 56.287 -0.053 0.000 0.938 33 K CB 0.003 32.485 32.500 -0.030 0.000 0.718 33 K HN 0.381 nan 8.250 nan 0.000 0.442 34 E N 1.074 121.234 120.200 -0.066 0.000 2.152 34 E HA -0.172 4.173 4.350 -0.007 0.000 0.192 34 E C 2.065 178.469 176.600 -0.327 0.000 0.983 34 E CA 0.537 56.897 56.400 -0.066 0.000 0.818 34 E CB -0.244 29.517 29.700 0.102 0.000 0.758 34 E HN 0.357 nan 8.360 nan 0.000 0.467 35 L N 0.733 121.599 121.223 -0.595 0.000 2.017 35 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 35 L C 2.340 179.031 176.870 -0.299 0.000 1.073 35 L CA 1.153 55.470 54.840 -0.871 0.000 0.745 35 L CB -0.170 41.526 42.059 -0.605 0.000 0.894 35 L HN 0.023 nan 8.230 nan 0.000 0.432 36 I N 0.041 120.552 120.570 -0.099 0.000 2.179 36 I HA -0.335 3.831 4.170 -0.007 0.000 0.242 36 I C 2.060 178.170 176.117 -0.012 0.000 1.088 36 I CA 1.965 63.293 61.300 0.046 0.000 1.357 36 I CB -0.467 37.592 38.000 0.098 0.000 1.051 36 I HN 0.386 nan 8.210 nan 0.000 0.409 37 N N 0.401 119.071 118.700 -0.049 0.000 2.331 37 N HA -0.104 4.632 4.740 -0.007 0.000 0.180 37 N C 1.294 176.775 175.510 -0.049 0.000 1.019 37 N CA 0.718 53.744 53.050 -0.040 0.000 0.881 37 N CB 0.062 38.531 38.487 -0.029 0.000 0.972 37 N HN 0.338 nan 8.380 nan 0.000 0.435 38 N N 0.264 118.929 118.700 -0.058 0.000 2.415 38 N HA 0.010 4.745 4.740 -0.007 0.000 0.174 38 N C 0.633 176.133 175.510 -0.017 0.000 1.048 38 N CA 0.735 53.776 53.050 -0.015 0.000 0.895 38 N CB 0.405 38.931 38.487 0.066 0.000 1.036 38 N HN 0.220 nan 8.380 nan 0.000 0.449 39 E N -0.299 119.871 120.200 -0.051 0.000 2.572 39 E HA 0.265 4.611 4.350 -0.007 0.000 0.220 39 E C 0.514 177.074 176.600 -0.066 0.000 0.945 39 E CA 0.087 56.472 56.400 -0.025 0.000 1.070 39 E CB 1.103 30.808 29.700 0.009 0.000 1.090 39 E HN 0.221 nan 8.360 nan 0.000 0.506 40 L N 1.548 122.731 121.223 -0.068 0.000 3.289 40 L HA 0.157 4.492 4.340 -0.007 0.000 0.291 40 L C 1.716 178.541 176.870 -0.074 0.000 1.279 40 L CA 0.078 54.865 54.840 -0.088 0.000 1.025 40 L CB 0.479 42.566 42.059 0.047 0.000 1.413 40 L HN -0.053 nan 8.230 nan 0.000 0.593 41 S N -1.326 114.290 115.700 -0.140 0.000 2.419 41 S HA -0.232 4.234 4.470 -0.007 0.000 0.235 41 S C 1.498 175.941 174.600 -0.262 0.000 1.019 41 S CA 1.472 59.543 58.200 -0.215 0.000 0.982 41 S CB -0.337 62.659 63.200 -0.339 0.000 0.789 41 S HN 0.593 nan 8.310 nan 0.000 0.490 42 H N -0.874 118.144 119.070 -0.087 0.000 2.562 42 H HA 0.328 4.880 4.556 -0.007 0.000 0.267 42 H C 1.076 176.574 175.328 0.284 0.000 0.959 42 H CA 0.977 57.028 56.048 0.005 0.000 1.204 42 H CB 0.079 29.791 29.762 -0.082 0.000 1.430 42 H HN 0.388 nan 8.280 nan 0.000 0.545 43 F N -0.014 119.964 119.950 0.047 0.000 2.399 43 F HA 0.272 4.795 4.527 -0.008 0.000 0.282 43 F C 0.695 176.489 175.800 -0.009 0.000 1.027 43 F CA 0.037 58.037 58.000 -0.000 0.000 1.333 43 F CB -0.352 38.643 39.000 -0.009 0.000 1.132 43 F HN -0.101 nan 8.300 nan 0.000 0.590 44 L N 0.151 121.495 121.223 0.201 0.000 2.334 44 L HA 0.363 4.698 4.340 -0.007 0.000 0.270 44 L C 0.132 177.045 176.870 0.072 0.000 1.018 44 L CA -1.015 53.900 54.840 0.124 0.000 0.811 44 L CB 1.227 43.376 42.059 0.150 0.000 1.271 44 L HN -0.099 nan 8.230 nan 0.000 0.443 45 E N 1.250 121.482 120.200 0.053 0.000 2.376 45 E HA 0.000 4.346 4.350 -0.007 0.000 0.266 45 E C -0.384 176.228 176.600 0.020 0.000 1.009 45 E CA -0.065 56.351 56.400 0.028 0.000 0.902 45 E CB 0.720 30.434 29.700 0.024 0.000 0.972 45 E HN 0.421 nan 8.360 nan 0.000 0.439 46 E N 2.678 122.878 120.200 0.001 0.000 2.608 46 E HA -0.093 4.253 4.350 -0.007 0.000 0.259 46 E C -0.503 176.099 176.600 0.002 0.000 0.951 46 E CA 0.084 56.481 56.400 -0.005 0.000 0.945 46 E CB 0.419 30.110 29.700 -0.016 0.000 0.916 46 E HN 0.334 nan 8.360 nan 0.000 0.477 47 I N 5.287 125.857 120.570 0.002 0.000 2.352 47 I HA 0.056 4.222 4.170 -0.007 0.000 0.290 47 I C 0.478 176.593 176.117 -0.003 0.000 1.036 47 I CA 0.141 61.442 61.300 0.000 0.000 1.336 47 I CB 0.750 38.748 38.000 -0.003 0.000 1.407 47 I HN 0.446 nan 8.210 nan 0.000 0.497 48 K N 4.046 124.444 120.400 -0.002 0.000 2.533 48 K HA 0.304 4.619 4.320 -0.007 0.000 0.202 48 K C -0.663 175.935 176.600 -0.003 0.000 1.096 48 K CA -0.119 56.166 56.287 -0.003 0.000 1.056 48 K CB 0.735 33.233 32.500 -0.003 0.000 0.890 48 K HN 0.439 nan 8.250 nan 0.000 0.552 49 E N 0.413 120.612 120.200 -0.003 0.000 2.224 49 E HA 0.119 4.464 4.350 -0.007 0.000 0.265 49 E C 0.078 176.675 176.600 -0.004 0.000 0.878 49 E CA -0.410 55.988 56.400 -0.003 0.000 0.759 49 E CB 1.823 31.522 29.700 -0.001 0.000 1.164 49 E HN -0.062 nan 8.360 nan 0.000 0.414 50 Q N 2.033 121.830 119.800 -0.004 0.000 2.112 50 Q HA -0.255 4.081 4.340 -0.007 0.000 0.206 50 Q C 0.935 176.931 176.000 -0.007 0.000 0.987 50 Q CA 2.021 57.820 55.803 -0.006 0.000 0.858 50 Q CB 0.124 28.860 28.738 -0.004 0.000 0.905 50 Q HN 0.499 nan 8.270 nan 0.000 0.420 51 E N -0.822 119.375 120.200 -0.005 0.000 2.171 51 E HA -0.155 4.191 4.350 -0.007 0.000 0.197 51 E C 1.890 178.486 176.600 -0.006 0.000 0.997 51 E CA 1.412 57.809 56.400 -0.004 0.000 0.810 51 E CB -0.322 29.377 29.700 -0.002 0.000 0.738 51 E HN 0.265 nan 8.360 nan 0.000 0.467 52 V N -0.239 119.671 119.914 -0.006 0.000 2.407 52 V HA -0.173 3.943 4.120 -0.007 0.000 0.245 52 V C 2.211 178.296 176.094 -0.017 0.000 1.041 52 V CA 1.012 63.308 62.300 -0.007 0.000 1.040 52 V CB -0.356 31.466 31.823 -0.001 0.000 0.671 52 V HN 0.118 nan 8.190 nan 0.000 0.455 53 V N 0.692 120.594 119.914 -0.019 0.000 2.250 53 V HA -0.346 3.769 4.120 -0.007 0.000 0.250 53 V C 2.304 178.379 176.094 -0.032 0.000 1.060 53 V CA 2.494 64.777 62.300 -0.029 0.000 1.030 53 V CB -0.781 31.029 31.823 -0.022 0.000 0.643 53 V HN 0.569 nan 8.190 nan 0.000 0.445 54 D N -0.383 120.004 120.400 -0.021 0.000 2.084 54 D HA -0.113 4.522 4.640 -0.007 0.000 0.196 54 D C 2.279 178.567 176.300 -0.021 0.000 0.985 54 D CA 0.978 54.967 54.000 -0.018 0.000 0.826 54 D CB -0.328 40.466 40.800 -0.011 0.000 0.978 54 D HN 0.301 nan 8.370 nan 0.000 0.456 55 K N 0.789 121.179 120.400 -0.017 0.000 2.063 55 K HA -0.064 4.252 4.320 -0.007 0.000 0.208 55 K C 2.293 178.878 176.600 -0.025 0.000 1.048 55 K CA 0.319 56.598 56.287 -0.015 0.000 0.928 55 K CB -0.789 31.708 32.500 -0.006 0.000 0.713 55 K HN 0.098 nan 8.250 nan 0.000 0.442 56 V N 1.411 121.300 119.914 -0.042 0.000 2.343 56 V HA -0.245 3.870 4.120 -0.007 0.000 0.247 56 V C 2.440 178.472 176.094 -0.103 0.000 1.051 56 V CA 1.742 63.995 62.300 -0.080 0.000 1.036 56 V CB -0.374 31.381 31.823 -0.114 0.000 0.654 56 V HN 0.247 nan 8.190 nan 0.000 0.451 57 M N 0.093 119.644 119.600 -0.082 0.000 2.132 57 M HA -0.142 4.334 4.480 -0.007 0.000 0.263 57 M C 1.968 178.245 176.300 -0.039 0.000 1.065 57 M CA 1.753 57.013 55.300 -0.066 0.000 1.122 57 M CB -0.638 31.936 32.600 -0.043 0.000 1.365 57 M HN 0.366 nan 8.290 nan 0.000 0.411 58 E N -1.034 119.150 120.200 -0.028 0.000 2.058 58 E HA -0.188 4.158 4.350 -0.007 0.000 0.194 58 E C 1.817 178.410 176.600 -0.013 0.000 0.997 58 E CA 1.987 58.379 56.400 -0.014 0.000 0.801 58 E CB -0.373 29.321 29.700 -0.010 0.000 0.746 58 E HN 0.553 nan 8.360 nan 0.000 0.450 59 T N 1.758 116.302 114.554 -0.017 0.000 2.699 59 T HA -0.169 4.177 4.350 -0.007 0.000 0.268 59 T C 1.956 176.651 174.700 -0.009 0.000 1.036 59 T CA 1.080 63.175 62.100 -0.009 0.000 1.147 59 T CB -0.175 68.691 68.868 -0.003 0.000 0.862 59 T HN 0.108 nan 8.240 nan 0.000 0.446 60 L N 0.215 121.419 121.223 -0.032 0.000 2.209 60 L HA 0.158 4.493 4.340 -0.007 0.000 0.207 60 L C 0.960 177.827 176.870 -0.004 0.000 1.094 60 L CA 0.314 55.140 54.840 -0.025 0.000 0.790 60 L CB -0.261 41.751 42.059 -0.079 0.000 0.932 60 L HN 0.119 nan 8.230 nan 0.000 0.447 61 D N 0.502 120.900 120.400 -0.004 0.000 2.359 61 D HA 0.006 4.641 4.640 -0.007 0.000 0.250 61 D C 0.730 177.036 176.300 0.011 0.000 1.264 61 D CA 0.182 54.188 54.000 0.010 0.000 0.911 61 D CB 0.480 41.286 40.800 0.010 0.000 1.056 61 D HN -0.054 nan 8.370 nan 0.000 0.499 62 N N 2.166 120.874 118.700 0.014 0.000 2.415 62 N HA -0.065 4.671 4.740 -0.007 0.000 0.176 62 N C 0.519 176.037 175.510 0.014 0.000 1.042 62 N CA 0.425 53.482 53.050 0.011 0.000 0.902 62 N CB 0.291 38.783 38.487 0.008 0.000 0.986 62 N HN 0.532 nan 8.380 nan 0.000 0.447 63 D N -1.281 119.130 120.400 0.019 0.000 2.349 63 D HA 0.163 4.799 4.640 -0.007 0.000 0.214 63 D C 1.011 177.323 176.300 0.020 0.000 1.063 63 D CA 0.135 54.147 54.000 0.020 0.000 0.847 63 D CB -0.456 40.359 40.800 0.025 0.000 0.933 63 D HN 0.048 nan 8.370 nan 0.000 0.513 64 G N 2.059 110.870 108.800 0.018 0.000 2.305 64 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.287 64 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.287 64 G C 0.435 175.346 174.900 0.019 0.000 1.036 64 G CA 0.609 45.719 45.100 0.016 0.000 0.887 64 G HN 0.570 nan 8.290 nan 0.000 0.505 65 D N -0.943 119.473 120.400 0.026 0.000 2.328 65 D HA 0.343 4.978 4.640 -0.007 0.000 0.221 65 D C 1.815 178.133 176.300 0.030 0.000 1.072 65 D CA 0.404 54.422 54.000 0.030 0.000 0.850 65 D CB -0.542 40.281 40.800 0.039 0.000 0.922 65 D HN 1.460 nan 8.370 nan 0.000 0.516 66 G N -0.224 108.591 108.800 0.025 0.000 2.189 66 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.267 66 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.267 66 G C 0.049 174.965 174.900 0.026 0.000 0.975 66 G CA 0.553 45.666 45.100 0.020 0.000 0.644 66 G HN 0.499 nan 8.290 nan 0.000 0.537 67 E N -1.284 118.941 120.200 0.042 0.000 2.339 67 E HA 0.546 4.892 4.350 -0.007 0.000 0.262 67 E C -0.669 175.980 176.600 0.081 0.000 0.934 67 E CA -0.626 55.811 56.400 0.061 0.000 0.802 67 E CB 2.165 31.911 29.700 0.077 0.000 1.275 67 E HN 0.274 nan 8.360 nan 0.000 0.427 68 C N 2.343 121.714 119.300 0.118 0.000 2.271 68 C HA 0.317 4.773 4.460 -0.007 0.000 0.323 68 C C -0.173 174.988 174.990 0.284 0.000 1.245 68 C CA -0.456 58.658 59.018 0.159 0.000 1.548 68 C CB -1.274 26.554 27.740 0.147 0.000 2.214 68 C HN 0.809 nan 8.230 nan 0.000 0.477 69 D N 2.643 123.180 120.400 0.228 0.000 2.506 69 D HA 0.185 4.821 4.640 -0.007 0.000 0.272 69 D C 0.880 177.220 176.300 0.066 0.000 1.214 69 D CA -0.598 53.579 54.000 0.295 0.000 1.067 69 D CB 0.272 41.194 40.800 0.203 0.000 1.117 69 D HN 0.374 nan 8.370 nan 0.000 0.578 70 F N -0.538 119.254 119.950 -0.262 0.000 2.171 70 F HA -0.142 4.380 4.527 -0.009 0.000 0.300 70 F C 2.345 177.977 175.800 -0.279 0.000 1.090 70 F CA 1.770 59.350 58.000 -0.701 0.000 1.293 70 F CB -0.268 38.387 39.000 -0.575 0.000 1.013 70 F HN 0.530 nan 8.300 nan 0.000 0.486 71 Q N 0.021 119.717 119.800 -0.172 0.000 2.119 71 Q HA -0.211 4.124 4.340 -0.007 0.000 0.201 71 Q C 1.924 177.815 176.000 -0.182 0.000 0.972 71 Q CA 1.842 57.540 55.803 -0.175 0.000 0.847 71 Q CB -0.150 28.561 28.738 -0.045 0.000 0.903 71 Q HN 0.534 nan 8.270 nan 0.000 0.433 72 E N -0.444 119.696 120.200 -0.100 0.000 2.152 72 E HA -0.127 4.219 4.350 -0.007 0.000 0.192 72 E C 1.515 178.110 176.600 -0.008 0.000 0.983 72 E CA 0.746 57.127 56.400 -0.032 0.000 0.818 72 E CB -0.070 29.648 29.700 0.029 0.000 0.758 72 E HN 0.339 nan 8.360 nan 0.000 0.467 73 F N 0.877 120.693 119.950 -0.223 0.000 2.206 73 F HA -0.137 4.386 4.527 -0.007 0.000 0.298 73 F C 1.943 177.617 175.800 -0.209 0.000 1.090 73 F CA 1.000 58.907 58.000 -0.154 0.000 1.323 73 F CB 0.040 38.888 39.000 -0.254 0.000 1.028 73 F HN -0.041 nan 8.300 nan 0.000 0.492 74 M N 0.616 119.843 119.600 -0.621 0.000 2.149 74 M HA -0.130 4.346 4.480 -0.007 0.000 0.261 74 M C 2.499 178.592 176.300 -0.345 0.000 1.064 74 M CA 1.621 56.576 55.300 -0.575 0.000 1.102 74 M CB -1.947 30.339 32.600 -0.523 0.000 1.369 74 M HN 0.314 nan 8.290 nan 0.000 0.408 75 A N -0.697 121.997 122.820 -0.211 0.000 1.930 75 A HA -0.181 4.134 4.320 -0.007 0.000 0.217 75 A C 2.082 179.627 177.584 -0.064 0.000 1.175 75 A CA 1.133 53.103 52.037 -0.111 0.000 0.627 75 A CB -0.988 17.980 19.000 -0.053 0.000 0.815 75 A HN 0.413 nan 8.150 nan 0.000 0.443 76 F N 1.046 120.860 119.950 -0.227 0.000 2.069 76 F HA -0.183 4.340 4.527 -0.006 0.000 0.298 76 F C 2.273 177.920 175.800 -0.256 0.000 1.113 76 F CA 1.897 59.777 58.000 -0.200 0.000 1.214 76 F CB -0.686 38.226 39.000 -0.147 0.000 0.978 76 F HN 0.030 nan 8.300 nan 0.000 0.474 77 V N 0.687 120.257 119.914 -0.575 0.000 2.282 77 V HA -0.362 3.754 4.120 -0.007 0.000 0.249 77 V C 2.773 178.650 176.094 -0.362 0.000 1.057 77 V CA 2.090 64.035 62.300 -0.592 0.000 1.032 77 V CB -1.718 29.757 31.823 -0.580 0.000 0.645 77 V HN 0.509 nan 8.190 nan 0.000 0.447 78 A N -1.139 121.520 122.820 -0.268 0.000 1.930 78 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 78 A C 2.243 179.745 177.584 -0.137 0.000 1.175 78 A CA 1.954 53.888 52.037 -0.171 0.000 0.627 78 A CB -0.425 18.493 19.000 -0.136 0.000 0.815 78 A HN 0.469 nan 8.150 nan 0.000 0.443 79 M N -0.604 118.914 119.600 -0.136 0.000 2.229 79 M HA -0.102 4.374 4.480 -0.007 0.000 0.264 79 M C 2.092 178.319 176.300 -0.121 0.000 1.063 79 M CA 1.139 56.387 55.300 -0.086 0.000 1.114 79 M CB -0.372 32.219 32.600 -0.015 0.000 1.387 79 M HN 0.307 nan 8.290 nan 0.000 0.420 80 V N -0.082 119.682 119.914 -0.250 0.000 2.270 80 V HA -0.219 3.897 4.120 -0.007 0.000 0.245 80 V C 2.298 178.311 176.094 -0.137 0.000 1.043 80 V CA 2.153 64.322 62.300 -0.219 0.000 1.014 80 V CB -1.242 30.373 31.823 -0.347 0.000 0.645 80 V HN 0.462 nan 8.190 nan 0.000 0.447 81 T N 0.180 114.657 114.554 -0.128 0.000 2.653 81 T HA -0.263 4.082 4.350 -0.007 0.000 0.268 81 T C 1.929 176.623 174.700 -0.011 0.000 1.035 81 T CA 2.357 64.418 62.100 -0.066 0.000 1.154 81 T CB -0.575 68.246 68.868 -0.079 0.000 0.862 81 T HN 0.598 nan 8.240 nan 0.000 0.441 82 T N 2.177 116.723 114.554 -0.014 0.000 2.652 82 T HA -0.058 4.287 4.350 -0.007 0.000 0.267 82 T C 2.407 177.141 174.700 0.057 0.000 1.039 82 T CA 1.263 63.394 62.100 0.051 0.000 1.153 82 T CB -0.693 68.189 68.868 0.024 0.000 0.863 82 T HN 0.469 nan 8.240 nan 0.000 0.428 83 A N 0.148 122.968 122.820 -0.000 0.000 2.070 83 A HA -0.105 4.210 4.320 -0.007 0.000 0.220 83 A C 2.657 180.224 177.584 -0.029 0.000 1.159 83 A CA 1.471 53.500 52.037 -0.013 0.000 0.656 83 A CB -1.295 17.689 19.000 -0.028 0.000 0.800 83 A HN 0.671 nan 8.150 nan 0.000 0.453 84 C N -1.454 117.815 119.300 -0.051 0.000 2.500 84 C HA -0.053 4.403 4.460 -0.007 0.000 0.279 84 C C 2.547 177.702 174.990 0.275 0.000 1.288 84 C CA 1.271 60.266 59.018 -0.039 0.000 1.710 84 C CB -1.215 26.383 27.740 -0.238 0.000 2.052 84 C HN 0.771 nan 8.230 nan 0.000 0.488 85 H N 0.392 119.563 119.070 0.169 0.000 2.352 85 H HA -0.120 4.433 4.556 -0.005 0.000 0.299 85 H C 1.661 177.121 175.328 0.220 0.000 1.097 85 H CA 1.756 57.949 56.048 0.241 0.000 1.311 85 H CB -0.212 29.587 29.762 0.061 0.000 1.377 85 H HN 0.523 nan 8.280 nan 0.000 0.504 86 E N 0.283 120.481 120.200 -0.003 0.000 2.492 86 E HA -0.179 4.166 4.350 -0.007 0.000 0.204 86 E C 1.591 178.181 176.600 -0.016 0.000 1.073 86 E CA 0.604 56.958 56.400 -0.076 0.000 0.887 86 E CB -0.433 29.254 29.700 -0.022 0.000 0.813 86 E HN 0.629 nan 8.360 nan 0.000 0.562 87 F N -0.839 119.046 119.950 -0.108 0.000 2.582 87 F HA 0.115 4.638 4.527 -0.007 0.000 0.290 87 F C 1.115 176.744 175.800 -0.286 0.000 1.115 87 F CA -0.036 57.842 58.000 -0.202 0.000 1.445 87 F CB -0.001 38.838 39.000 -0.268 0.000 1.126 87 F HN -0.212 nan 8.300 nan 0.000 0.574 88 F N 1.869 121.508 119.950 -0.517 0.000 2.757 88 F HA 0.219 4.745 4.527 -0.003 0.000 0.292 88 F C 1.007 176.586 175.800 -0.368 0.000 1.204 88 F CA -0.256 57.444 58.000 -0.499 0.000 1.417 88 F CB -0.814 38.052 39.000 -0.223 0.000 1.001 88 F HN -0.085 nan 8.300 nan 0.000 0.508 89 E N 0.000 120.068 120.200 -0.220 0.000 2.725 89 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 89 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 89 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440