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 2nyh_1_B DATA FIRST_RESID 2 DATA SEQUENCE TFRDTSAIAS WHAHVYFDAS SRDAAWTLRE QIEAHWSGKL QLGRFHERPV DATA SEQUENCE GPHPXWSYQL AFTQEQFADL VGWLTLNHGA LDIFLHPNTG DALRDHRDAA DATA SEQUENCE VWIGHSHELV LSAL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.605 174.700 -0.159 0.000 1.109 2 T CA 0.000 62.037 62.100 -0.104 0.000 1.349 2 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 3 F N 2.159 122.107 119.950 -0.003 0.000 2.495 3 F HA 0.552 5.060 4.527 -0.032 0.000 0.365 3 F C 1.539 177.333 175.800 -0.010 0.000 1.090 3 F CA -0.267 57.731 58.000 -0.004 0.000 1.235 3 F CB 0.756 39.756 39.000 0.000 0.000 1.119 3 F HN 0.392 nan 8.300 nan 0.000 0.562 4 R N 2.474 123.051 120.500 0.127 0.000 2.720 4 R HA 0.304 4.624 4.340 -0.033 0.000 0.272 4 R C -0.504 175.837 176.300 0.069 0.000 0.991 4 R CA -1.049 55.089 56.100 0.063 0.000 1.010 4 R CB 1.305 31.606 30.300 0.001 0.000 1.141 4 R HN 0.667 nan 8.270 nan 0.000 0.494 5 D N -0.259 120.162 120.400 0.034 0.000 2.388 5 D HA 0.010 4.630 4.640 -0.033 0.000 0.254 5 D C 0.643 176.940 176.300 -0.005 0.000 1.111 5 D CA -0.385 53.628 54.000 0.022 0.000 0.993 5 D CB 1.308 42.117 40.800 0.015 0.000 1.118 5 D HN 0.605 nan 8.370 nan 0.000 0.502 6 T N -2.917 111.634 114.554 -0.006 0.000 3.035 6 T HA -0.161 4.170 4.350 -0.033 0.000 0.268 6 T C 1.856 176.528 174.700 -0.047 0.000 1.109 6 T CA 1.138 63.222 62.100 -0.028 0.000 1.119 6 T CB -0.565 68.301 68.868 -0.004 0.000 0.900 6 T HN 0.476 nan 8.240 nan 0.000 0.503 7 S N 2.000 117.681 115.700 -0.033 0.000 2.440 7 S HA 0.008 4.458 4.470 -0.033 0.000 0.238 7 S C 2.343 176.904 174.600 -0.064 0.000 1.010 7 S CA 0.766 58.942 58.200 -0.039 0.000 0.972 7 S CB -0.858 62.328 63.200 -0.024 0.000 0.774 7 S HN 0.739 nan 8.310 nan 0.000 0.501 8 A N 1.418 124.193 122.820 -0.074 0.000 2.024 8 A HA 0.208 4.508 4.320 -0.033 0.000 0.220 8 A C 1.094 178.585 177.584 -0.155 0.000 1.164 8 A CA 0.694 52.671 52.037 -0.099 0.000 0.643 8 A CB -0.720 18.224 19.000 -0.093 0.000 0.806 8 A HN 0.671 nan 8.150 nan 0.000 0.451 9 I N -0.168 120.285 120.570 -0.194 0.000 2.396 9 I HA 0.220 4.370 4.170 -0.033 0.000 0.289 9 I C 1.470 177.444 176.117 -0.238 0.000 1.056 9 I CA -0.188 60.926 61.300 -0.310 0.000 1.365 9 I CB 1.418 39.155 38.000 -0.439 0.000 1.407 9 I HN 0.213 nan 8.210 nan 0.000 0.509 10 A N 5.088 127.759 122.820 -0.247 0.000 1.872 10 A HA 0.044 4.344 4.320 -0.033 0.000 0.214 10 A C 0.984 178.451 177.584 -0.194 0.000 1.187 10 A CA 1.433 53.360 52.037 -0.183 0.000 0.614 10 A CB -0.090 18.813 19.000 -0.161 0.000 0.826 10 A HN 0.773 nan 8.150 nan 0.000 0.442 11 S N -4.332 111.178 115.700 -0.316 0.000 2.636 11 S HA 0.551 5.001 4.470 -0.033 0.000 0.268 11 S C -1.653 172.609 174.600 -0.563 0.000 1.159 11 S CA -0.908 57.111 58.200 -0.302 0.000 0.815 11 S CB 0.283 63.350 63.200 -0.222 0.000 1.130 11 S HN 0.406 nan 8.310 nan 0.000 0.471 12 W N 0.208 121.128 121.300 -0.632 0.000 2.761 12 W HA 0.649 5.288 4.660 -0.035 0.000 0.340 12 W C 0.019 176.041 176.519 -0.829 0.000 1.072 12 W CA -0.353 56.477 57.345 -0.858 0.000 1.215 12 W CB 1.512 30.268 29.460 -1.173 0.000 1.420 12 W HN 0.723 nan 8.180 nan 0.000 0.519 13 H N 0.879 119.552 119.070 -0.661 0.000 2.569 13 H HA 0.773 5.309 4.556 -0.034 0.000 0.357 13 H C -0.655 174.360 175.328 -0.521 0.000 1.153 13 H CA -1.145 54.540 56.048 -0.604 0.000 1.193 13 H CB 1.987 31.390 29.762 -0.597 0.000 1.602 13 H HN 0.476 nan 8.280 nan 0.000 0.523 14 A N 2.610 125.283 122.820 -0.244 0.000 2.365 14 A HA 0.422 4.722 4.320 -0.033 0.000 0.318 14 A C -1.257 176.053 177.584 -0.456 0.000 1.091 14 A CA -0.723 51.186 52.037 -0.213 0.000 0.763 14 A CB 1.119 20.148 19.000 0.048 0.000 1.248 14 A HN 0.788 nan 8.150 nan 0.000 0.442 15 H N 1.797 120.792 119.070 -0.125 0.000 2.800 15 H HA 0.324 4.862 4.556 -0.031 0.000 0.322 15 H C -1.014 174.260 175.328 -0.090 0.000 0.979 15 H CA -0.501 55.502 56.048 -0.074 0.000 1.277 15 H CB 1.597 31.369 29.762 0.016 0.000 1.484 15 H HN 0.365 nan 8.280 nan 0.000 0.512 16 V N 5.039 124.869 119.914 -0.140 0.000 2.439 16 V HA -0.019 4.081 4.120 -0.033 0.000 0.271 16 V C -0.178 176.101 176.094 0.308 0.000 1.040 16 V CA -0.105 62.128 62.300 -0.111 0.000 1.002 16 V CB -0.396 31.067 31.823 -0.600 0.000 1.000 16 V HN 0.510 nan 8.190 nan 0.000 0.477 17 Y N 6.433 126.860 120.300 0.211 0.000 2.334 17 Y HA 0.722 5.249 4.550 -0.038 0.000 0.328 17 Y C 0.087 176.201 175.900 0.357 0.000 1.130 17 Y CA -1.637 56.595 58.100 0.219 0.000 1.163 17 Y CB 1.418 39.929 38.460 0.086 0.000 1.207 17 Y HN 0.681 nan 8.280 nan 0.000 0.471 18 F N 0.024 120.091 119.950 0.194 0.000 2.831 18 F HA 0.747 5.256 4.527 -0.030 0.000 0.318 18 F C -1.520 174.226 175.800 -0.089 0.000 1.174 18 F CA -1.332 56.746 58.000 0.130 0.000 0.918 18 F CB 1.456 40.605 39.000 0.248 0.000 1.364 18 F HN 0.333 nan 8.300 nan 0.000 0.475 19 D N -0.098 120.229 120.400 -0.121 0.000 2.812 19 D HA 0.563 5.183 4.640 -0.033 0.000 0.318 19 D C 0.670 176.750 176.300 -0.367 0.000 1.234 19 D CA -0.174 53.372 54.000 -0.757 0.000 0.989 19 D CB 0.809 41.207 40.800 -0.669 0.000 1.442 19 D HN 0.811 nan 8.370 nan 0.000 0.537 20 A N 0.032 122.482 122.820 -0.616 0.000 1.917 20 A HA -0.151 4.149 4.320 -0.033 0.000 0.219 20 A C 2.028 179.669 177.584 0.094 0.000 1.182 20 A CA 3.145 55.175 52.037 -0.011 0.000 0.633 20 A CB -1.385 17.628 19.000 0.021 0.000 0.819 20 A HN 0.713 nan 8.150 nan 0.000 0.448 21 S N 0.004 115.712 115.700 0.013 0.000 2.402 21 S HA -0.107 4.343 4.470 -0.033 0.000 0.229 21 S C 1.656 176.328 174.600 0.120 0.000 1.021 21 S CA 1.561 59.796 58.200 0.058 0.000 0.974 21 S CB -0.608 62.604 63.200 0.019 0.000 0.800 21 S HN 1.013 nan 8.310 nan 0.000 0.484 22 S N 0.173 115.977 115.700 0.174 0.000 2.593 22 S HA 0.352 4.802 4.470 -0.033 0.000 0.236 22 S C 1.400 176.208 174.600 0.346 0.000 0.991 22 S CA -0.488 57.855 58.200 0.238 0.000 0.963 22 S CB -0.060 63.283 63.200 0.238 0.000 0.865 22 S HN 0.489 nan 8.310 nan 0.000 0.488 23 R N 1.838 122.593 120.500 0.425 0.000 2.083 23 R HA -0.186 4.135 4.340 -0.033 0.000 0.237 23 R C 1.767 178.297 176.300 0.383 0.000 1.137 23 R CA 2.149 58.572 56.100 0.537 0.000 0.951 23 R CB -0.643 30.031 30.300 0.622 0.000 0.851 23 R HN 0.499 nan 8.270 nan 0.000 0.434 24 D N -0.235 120.330 120.400 0.275 0.000 2.097 24 D HA -0.119 4.501 4.640 -0.033 0.000 0.195 24 D C 1.780 178.210 176.300 0.217 0.000 0.989 24 D CA 1.733 55.863 54.000 0.216 0.000 0.827 24 D CB -0.067 40.821 40.800 0.145 0.000 0.966 24 D HN 0.365 nan 8.370 nan 0.000 0.456 25 A N 0.502 123.434 122.820 0.188 0.000 1.908 25 A HA -0.025 4.275 4.320 -0.033 0.000 0.218 25 A C 2.393 180.087 177.584 0.183 0.000 1.181 25 A CA 2.378 54.511 52.037 0.159 0.000 0.627 25 A CB -1.176 17.907 19.000 0.138 0.000 0.818 25 A HN 0.342 nan 8.150 nan 0.000 0.445 26 A N -1.515 121.432 122.820 0.211 0.000 1.902 26 A HA -0.187 4.114 4.320 -0.033 0.000 0.217 26 A C 2.122 179.867 177.584 0.268 0.000 1.181 26 A CA 1.363 53.538 52.037 0.231 0.000 0.623 26 A CB -0.863 18.045 19.000 -0.153 0.000 0.818 26 A HN 0.852 nan 8.150 nan 0.000 0.443 27 W N 1.032 122.335 121.300 0.005 0.000 2.381 27 W HA -0.145 4.494 4.660 -0.034 0.000 0.301 27 W C 1.873 178.305 176.519 -0.144 0.000 1.205 27 W CA 2.117 59.283 57.345 -0.297 0.000 1.285 27 W CB -0.598 28.630 29.460 -0.386 0.000 1.133 27 W HN 0.366 nan 8.180 nan 0.000 0.521 28 T N 1.936 116.525 114.554 0.058 0.000 2.684 28 T HA -0.261 4.069 4.350 -0.033 0.000 0.267 28 T C 1.736 176.423 174.700 -0.021 0.000 1.036 28 T CA 1.761 63.869 62.100 0.014 0.000 1.148 28 T CB -0.704 68.212 68.868 0.080 0.000 0.863 28 T HN 0.071 nan 8.240 nan 0.000 0.436 29 L N 1.290 122.547 121.223 0.056 0.000 2.083 29 L HA 0.024 4.345 4.340 -0.033 0.000 0.209 29 L C 2.490 179.432 176.870 0.121 0.000 1.083 29 L CA 1.713 56.642 54.840 0.149 0.000 0.752 29 L CB -0.557 41.645 42.059 0.238 0.000 0.899 29 L HN 0.089 nan 8.230 nan 0.000 0.433 30 R N -0.299 120.153 120.500 -0.080 0.000 2.080 30 R HA -0.201 4.120 4.340 -0.033 0.000 0.236 30 R C 2.159 178.237 176.300 -0.370 0.000 1.137 30 R CA 2.037 57.920 56.100 -0.361 0.000 0.943 30 R CB -0.324 29.372 30.300 -1.007 0.000 0.846 30 R HN 0.506 nan 8.270 nan 0.000 0.431 31 E N -0.228 119.673 120.200 -0.498 0.000 2.130 31 E HA -0.235 4.095 4.350 -0.033 0.000 0.196 31 E C 2.195 178.727 176.600 -0.113 0.000 0.998 31 E CA 1.174 57.374 56.400 -0.332 0.000 0.806 31 E CB 0.043 29.578 29.700 -0.274 0.000 0.738 31 E HN 0.382 nan 8.360 nan 0.000 0.459 32 Q N 0.082 119.877 119.800 -0.009 0.000 2.137 32 Q HA -0.037 4.283 4.340 -0.033 0.000 0.198 32 Q C 2.265 178.354 176.000 0.148 0.000 0.960 32 Q CA 0.756 56.631 55.803 0.119 0.000 0.847 32 Q CB -0.038 28.841 28.738 0.235 0.000 0.915 32 Q HN 0.401 nan 8.270 nan 0.000 0.448 33 I N 0.989 121.662 120.570 0.172 0.000 2.179 33 I HA -0.255 3.895 4.170 -0.033 0.000 0.242 33 I C 2.277 178.465 176.117 0.117 0.000 1.088 33 I CA 1.051 62.449 61.300 0.163 0.000 1.357 33 I CB -0.217 37.891 38.000 0.179 0.000 1.051 33 I HN 0.157 nan 8.210 nan 0.000 0.409 34 E N 0.920 121.126 120.200 0.010 0.000 2.070 34 E HA -0.271 4.059 4.350 -0.033 0.000 0.197 34 E C 2.310 178.905 176.600 -0.009 0.000 1.004 34 E CA 1.763 58.150 56.400 -0.022 0.000 0.805 34 E CB -0.244 29.399 29.700 -0.095 0.000 0.744 34 E HN 0.543 nan 8.360 nan 0.000 0.451 35 A N 0.592 123.401 122.820 -0.018 0.000 1.873 35 A HA -0.202 4.098 4.320 -0.033 0.000 0.215 35 A C 2.028 179.567 177.584 -0.075 0.000 1.186 35 A CA 1.918 53.936 52.037 -0.032 0.000 0.616 35 A CB -0.794 18.198 19.000 -0.014 0.000 0.823 35 A HN 0.293 nan 8.150 nan 0.000 0.442 36 H N -2.051 116.870 119.070 -0.248 0.000 2.353 36 H HA -0.132 4.404 4.556 -0.033 0.000 0.300 36 H C 1.224 176.158 175.328 -0.656 0.000 1.090 36 H CA 1.901 57.617 56.048 -0.554 0.000 1.327 36 H CB -0.076 29.064 29.762 -1.037 0.000 1.383 36 H HN 0.625 nan 8.280 nan 0.000 0.508 37 W N 0.180 121.298 121.300 -0.303 0.000 3.239 37 W HA 0.288 4.929 4.660 -0.033 0.000 0.368 37 W C 0.346 176.747 176.519 -0.197 0.000 1.154 37 W CA 0.658 57.820 57.345 -0.306 0.000 1.860 37 W CB -0.079 29.215 29.460 -0.277 0.000 1.094 37 W HN 0.094 nan 8.180 nan 0.000 0.643 38 S N 0.140 115.823 115.700 -0.028 0.000 3.581 38 S HA -0.177 4.274 4.470 -0.033 0.000 0.354 38 S C 1.269 175.867 174.600 -0.003 0.000 1.059 38 S CA 1.234 59.415 58.200 -0.031 0.000 1.060 38 S CB -1.656 61.513 63.200 -0.052 0.000 0.908 38 S HN 0.740 nan 8.310 nan 0.000 0.475 39 G N 0.411 109.221 108.800 0.015 0.000 2.179 39 G HA2 -0.360 3.580 3.960 -0.033 0.000 0.257 39 G HA3 -0.360 3.580 3.960 -0.033 0.000 0.257 39 G C 0.516 175.420 174.900 0.006 0.000 1.010 39 G CA 0.864 45.966 45.100 0.003 0.000 0.736 39 G HN 0.632 nan 8.290 nan 0.000 0.513 40 K N -0.889 119.526 120.400 0.024 0.000 2.400 40 K HA 0.282 4.582 4.320 -0.033 0.000 0.194 40 K C 1.022 177.608 176.600 -0.023 0.000 1.033 40 K CA 0.151 56.444 56.287 0.010 0.000 1.021 40 K CB 0.300 32.817 32.500 0.029 0.000 0.808 40 K HN 0.413 nan 8.250 nan 0.000 0.505 41 L N 1.900 123.093 121.223 -0.051 0.000 2.289 41 L HA 0.204 4.524 4.340 -0.033 0.000 0.285 41 L C 0.346 177.187 176.870 -0.048 0.000 1.049 41 L CA -0.564 54.216 54.840 -0.101 0.000 0.804 41 L CB 1.269 43.186 42.059 -0.237 0.000 1.195 41 L HN 0.115 nan 8.230 nan 0.000 0.428 42 Q N 2.979 122.764 119.800 -0.024 0.000 2.300 42 Q HA 0.217 4.537 4.340 -0.033 0.000 0.280 42 Q C -1.304 174.686 176.000 -0.017 0.000 1.033 42 Q CA -0.063 55.733 55.803 -0.012 0.000 0.903 42 Q CB 0.875 29.613 28.738 -0.000 0.000 1.195 42 Q HN 0.411 nan 8.270 nan 0.000 0.386 43 L N 4.180 125.400 121.223 -0.006 0.000 2.438 43 L HA 0.649 4.969 4.340 -0.033 0.000 0.270 43 L C -0.440 176.448 176.870 0.030 0.000 0.972 43 L CA -0.128 54.721 54.840 0.015 0.000 0.831 43 L CB 1.850 43.903 42.059 -0.010 0.000 1.273 43 L HN 0.650 nan 8.230 nan 0.000 0.405 44 G N 3.468 112.312 108.800 0.073 0.000 2.557 44 G HA2 0.466 4.406 3.960 -0.033 0.000 0.292 44 G HA3 0.466 4.406 3.960 -0.033 0.000 0.292 44 G C -0.505 174.435 174.900 0.068 0.000 1.237 44 G CA -0.881 44.272 45.100 0.089 0.000 0.978 44 G HN 0.678 nan 8.290 nan 0.000 0.498 45 R N -1.219 119.263 120.500 -0.030 0.000 2.694 45 R HA 0.080 4.401 4.340 -0.033 0.000 0.268 45 R C -0.609 175.615 176.300 -0.125 0.000 1.061 45 R CA -0.315 55.692 56.100 -0.155 0.000 1.133 45 R CB 0.621 30.722 30.300 -0.332 0.000 1.020 45 R HN 0.335 nan 8.270 nan 0.000 0.475 46 F N 4.437 124.338 119.950 -0.082 0.000 2.600 46 F HA 0.059 4.568 4.527 -0.030 0.000 0.345 46 F C -0.023 175.887 175.800 0.182 0.000 1.271 46 F CA -0.235 57.860 58.000 0.158 0.000 1.138 46 F CB -0.308 38.846 39.000 0.258 0.000 1.449 46 F HN 0.348 nan 8.300 nan 0.000 0.645 47 H N 4.851 124.027 119.070 0.176 0.000 2.742 47 H HA 0.112 4.649 4.556 -0.032 0.000 0.302 47 H C 0.193 175.366 175.328 -0.258 0.000 1.069 47 H CA 0.053 56.100 56.048 -0.002 0.000 1.446 47 H CB 0.666 30.446 29.762 0.030 0.000 1.462 47 H HN 0.609 nan 8.280 nan 0.000 0.499 48 E N 4.154 124.137 120.200 -0.362 0.000 2.598 48 E HA 0.138 4.469 4.350 -0.033 0.000 0.233 48 E C 0.266 175.831 176.600 -1.725 0.000 1.173 48 E CA -0.323 55.386 56.400 -1.152 0.000 1.473 48 E CB 0.443 29.621 29.700 -0.870 0.000 1.398 48 E HN 0.579 nan 8.360 nan 0.000 0.431 49 R N -1.164 118.745 120.500 -0.986 0.000 2.690 49 R HA 0.418 4.738 4.340 -0.033 0.000 0.269 49 R C -3.413 172.843 176.300 -0.072 0.000 1.037 49 R CA -2.114 53.715 56.100 -0.451 0.000 0.877 49 R CB 0.367 30.518 30.300 -0.248 0.000 1.255 49 R HN -0.215 nan 8.270 nan 0.000 0.467 50 P HA 0.118 nan 4.420 nan 0.000 0.276 50 P C -0.590 176.689 177.300 -0.034 0.000 1.243 50 P CA -0.473 62.639 63.100 0.021 0.000 0.768 50 P CB 1.192 32.903 31.700 0.017 0.000 0.856 51 V N 0.390 120.286 119.914 -0.030 0.000 2.823 51 V HA 0.895 4.995 4.120 -0.033 0.000 0.312 51 V C 0.703 176.795 176.094 -0.003 0.000 1.072 51 V CA 0.126 62.382 62.300 -0.073 0.000 0.937 51 V CB 1.081 32.735 31.823 -0.283 0.000 1.013 51 V HN 0.860 nan 8.190 nan 0.000 0.430 52 G N 4.124 112.894 108.800 -0.049 0.000 2.672 52 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.324 52 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.324 52 G C -0.830 173.951 174.900 -0.197 0.000 1.286 52 G CA 0.644 45.686 45.100 -0.098 0.000 1.004 52 G HN 1.013 nan 8.290 nan 0.000 0.548 53 P HA 0.116 nan 4.420 nan 0.000 0.245 53 P C -0.003 177.069 177.300 -0.379 0.000 1.212 53 P CA 0.640 63.499 63.100 -0.402 0.000 0.774 53 P CB -0.051 31.349 31.700 -0.500 0.000 0.999 54 H N 2.278 121.340 119.070 -0.014 0.000 2.604 54 H HA 0.277 4.812 4.556 -0.034 0.000 0.306 54 H C -1.890 173.334 175.328 -0.174 0.000 1.075 54 H CA -2.112 53.903 56.048 -0.054 0.000 1.357 54 H CB 0.603 30.350 29.762 -0.024 0.000 1.426 54 H HN 0.241 nan 8.280 nan 0.000 0.470 58 S N 0.799 116.490 115.700 -0.015 0.000 2.565 58 S HA 0.894 5.345 4.470 -0.033 0.000 0.269 58 S C -1.686 173.253 174.600 0.566 0.000 1.153 58 S CA -0.891 57.511 58.200 0.335 0.000 0.835 58 S CB 2.503 65.833 63.200 0.217 0.000 1.122 58 S HN 0.858 nan 8.310 nan 0.000 0.462 59 Y N -0.591 119.984 120.300 0.459 0.000 2.553 59 Y HA 0.757 5.288 4.550 -0.031 0.000 0.347 59 Y C -0.713 175.321 175.900 0.224 0.000 1.019 59 Y CA -1.036 57.261 58.100 0.329 0.000 1.032 59 Y CB 1.276 39.919 38.460 0.306 0.000 1.284 59 Y HN 0.915 nan 8.280 nan 0.000 0.466 60 Q N 2.245 122.203 119.800 0.262 0.000 2.245 60 Q HA 0.667 4.987 4.340 -0.033 0.000 0.256 60 Q C -2.085 173.885 176.000 -0.051 0.000 0.942 60 Q CA -0.925 54.832 55.803 -0.076 0.000 0.896 60 Q CB 1.337 30.027 28.738 -0.080 0.000 1.272 60 Q HN 0.791 nan 8.270 nan 0.000 0.442 61 L N 2.269 123.389 121.223 -0.171 0.000 2.365 61 L HA 0.792 5.112 4.340 -0.033 0.000 0.273 61 L C -0.809 176.027 176.870 -0.057 0.000 1.000 61 L CA -0.502 54.307 54.840 -0.051 0.000 0.819 61 L CB 1.816 43.882 42.059 0.011 0.000 1.284 61 L HN 0.690 nan 8.230 nan 0.000 0.418 62 A N 2.702 125.531 122.820 0.014 0.000 2.365 62 A HA 0.983 5.284 4.320 -0.033 0.000 0.318 62 A C -1.076 176.646 177.584 0.230 0.000 1.091 62 A CA -0.374 51.708 52.037 0.074 0.000 0.763 62 A CB 1.064 20.076 19.000 0.021 0.000 1.248 62 A HN 0.650 nan 8.150 nan 0.000 0.442 63 F N -0.802 119.167 119.950 0.031 0.000 2.779 63 F HA 0.783 5.290 4.527 -0.034 0.000 0.316 63 F C -0.061 175.800 175.800 0.102 0.000 1.164 63 F CA -0.396 57.601 58.000 -0.005 0.000 0.924 63 F CB 0.879 39.808 39.000 -0.117 0.000 1.348 63 F HN 0.644 nan 8.300 nan 0.000 0.467 64 T N -2.007 112.696 114.554 0.249 0.000 2.912 64 T HA 0.318 4.649 4.350 -0.033 0.000 0.280 64 T C 0.685 175.583 174.700 0.329 0.000 0.989 64 T CA -0.034 62.179 62.100 0.188 0.000 0.995 64 T CB 1.665 70.607 68.868 0.124 0.000 1.077 64 T HN 0.908 nan 8.240 nan 0.000 0.531 65 Q N 0.386 120.358 119.800 0.287 0.000 2.152 65 Q HA -0.165 4.155 4.340 -0.033 0.000 0.206 65 Q C 1.898 178.036 176.000 0.230 0.000 0.985 65 Q CA 2.057 58.030 55.803 0.283 0.000 0.863 65 Q CB -0.542 28.301 28.738 0.175 0.000 0.904 65 Q HN 0.870 nan 8.270 nan 0.000 0.422 66 E N -0.601 119.702 120.200 0.171 0.000 2.409 66 E HA -0.148 4.182 4.350 -0.033 0.000 0.198 66 E C 1.217 177.899 176.600 0.136 0.000 1.024 66 E CA 0.767 57.247 56.400 0.133 0.000 0.861 66 E CB 0.116 29.869 29.700 0.090 0.000 0.788 66 E HN 0.560 nan 8.360 nan 0.000 0.521 67 Q N -0.879 119.030 119.800 0.182 0.000 2.247 67 Q HA 0.069 4.390 4.340 -0.033 0.000 0.211 67 Q C 1.161 177.208 176.000 0.079 0.000 0.861 67 Q CA -0.290 55.575 55.803 0.103 0.000 0.949 67 Q CB 0.236 29.004 28.738 0.049 0.000 1.115 67 Q HN 0.207 nan 8.270 nan 0.000 0.507 68 F N 1.668 121.641 119.950 0.038 0.000 2.113 68 F HA -0.146 4.360 4.527 -0.034 0.000 0.297 68 F C 2.089 177.797 175.800 -0.154 0.000 1.103 68 F CA 1.586 59.553 58.000 -0.055 0.000 1.248 68 F CB -0.145 38.717 39.000 -0.230 0.000 0.999 68 F HN 0.069 nan 8.300 nan 0.000 0.475 69 A N -0.128 122.626 122.820 -0.110 0.000 1.877 69 A HA -0.247 4.053 4.320 -0.033 0.000 0.216 69 A C 1.943 179.434 177.584 -0.155 0.000 1.186 69 A CA 2.102 54.034 52.037 -0.174 0.000 0.620 69 A CB -1.328 17.669 19.000 -0.006 0.000 0.822 69 A HN 0.524 nan 8.150 nan 0.000 0.443 70 D N -0.583 119.776 120.400 -0.068 0.000 2.078 70 D HA -0.134 4.487 4.640 -0.033 0.000 0.193 70 D C 1.736 178.052 176.300 0.027 0.000 0.990 70 D CA 1.389 55.409 54.000 0.033 0.000 0.827 70 D CB -0.219 40.644 40.800 0.106 0.000 0.975 70 D HN 0.199 nan 8.370 nan 0.000 0.451 71 L N -0.130 120.941 121.223 -0.254 0.000 2.017 71 L HA -0.096 4.224 4.340 -0.033 0.000 0.208 71 L C 2.638 179.303 176.870 -0.342 0.000 1.073 71 L CA 0.962 55.503 54.840 -0.497 0.000 0.745 71 L CB -0.726 40.553 42.059 -1.301 0.000 0.894 71 L HN 0.051 nan 8.230 nan 0.000 0.432 72 V N -0.488 119.120 119.914 -0.510 0.000 2.358 72 V HA -0.174 3.926 4.120 -0.033 0.000 0.246 72 V C 2.552 178.502 176.094 -0.240 0.000 1.047 72 V CA 1.723 63.747 62.300 -0.459 0.000 1.035 72 V CB -1.418 29.889 31.823 -0.859 0.000 0.658 72 V HN 0.573 nan 8.190 nan 0.000 0.452 73 G N -1.277 107.415 108.800 -0.180 0.000 2.476 73 G HA2 -0.348 3.592 3.960 -0.033 0.000 0.218 73 G HA3 -0.348 3.592 3.960 -0.033 0.000 0.218 73 G C 1.412 176.341 174.900 0.048 0.000 1.164 73 G CA 0.971 46.038 45.100 -0.055 0.000 0.768 73 G HN 0.634 nan 8.290 nan 0.000 0.560 74 W N 0.987 122.253 121.300 -0.057 0.000 2.381 74 W HA 0.076 4.716 4.660 -0.033 0.000 0.301 74 W C 2.379 178.893 176.519 -0.009 0.000 1.205 74 W CA 0.988 58.328 57.345 -0.008 0.000 1.285 74 W CB -0.129 29.412 29.460 0.135 0.000 1.133 74 W HN 0.125 nan 8.180 nan 0.000 0.521 75 L N -0.350 121.033 121.223 0.266 0.000 2.093 75 L HA -0.208 4.112 4.340 -0.033 0.000 0.208 75 L C 2.410 179.270 176.870 -0.016 0.000 1.085 75 L CA 1.660 56.569 54.840 0.114 0.000 0.755 75 L CB -1.252 40.853 42.059 0.077 0.000 0.904 75 L HN -0.116 nan 8.230 nan 0.000 0.435 76 T N 0.260 114.777 114.554 -0.061 0.000 2.746 76 T HA -0.144 4.187 4.350 -0.033 0.000 0.267 76 T C 1.935 176.649 174.700 0.024 0.000 1.039 76 T CA 1.223 63.283 62.100 -0.066 0.000 1.142 76 T CB -0.185 68.628 68.868 -0.091 0.000 0.866 76 T HN 0.203 nan 8.240 nan 0.000 0.444 77 L N 0.752 121.927 121.223 -0.080 0.000 2.156 77 L HA 0.045 4.366 4.340 -0.033 0.000 0.208 77 L C 1.743 178.488 176.870 -0.207 0.000 1.095 77 L CA 0.873 55.628 54.840 -0.141 0.000 0.770 77 L CB -0.188 41.741 42.059 -0.215 0.000 0.914 77 L HN 0.219 nan 8.230 nan 0.000 0.439 78 N N -1.512 117.003 118.700 -0.308 0.000 2.170 78 N HA 0.018 4.738 4.740 -0.033 0.000 0.222 78 N C 1.209 176.571 175.510 -0.246 0.000 1.218 78 N CA 0.095 52.872 53.050 -0.455 0.000 0.889 78 N CB 0.236 38.084 38.487 -1.066 0.000 1.083 78 N HN 0.538 nan 8.380 nan 0.000 0.520 79 H N -0.711 118.255 119.070 -0.173 0.000 2.495 79 H HA 0.260 4.795 4.556 -0.034 0.000 0.287 79 H C 1.419 176.744 175.328 -0.006 0.000 1.033 79 H CA 0.865 56.884 56.048 -0.049 0.000 1.307 79 H CB 0.069 29.836 29.762 0.008 0.000 1.401 79 H HN 0.093 nan 8.280 nan 0.000 0.555 80 G N 0.746 109.202 108.800 -0.574 0.000 2.556 80 G HA2 -0.409 3.532 3.960 -0.033 0.000 0.283 80 G HA3 -0.409 3.532 3.960 -0.033 0.000 0.283 80 G C 1.100 175.711 174.900 -0.482 0.000 1.177 80 G CA 0.824 45.682 45.100 -0.403 0.000 0.978 80 G HN 1.069 nan 8.290 nan 0.000 0.554 81 A N -0.268 122.462 122.820 -0.150 0.000 2.275 81 A HA 0.643 4.943 4.320 -0.033 0.000 0.212 81 A C 1.112 178.781 177.584 0.141 0.000 1.201 81 A CA 0.438 52.474 52.037 -0.001 0.000 0.843 81 A CB -0.189 18.837 19.000 0.043 0.000 0.873 81 A HN 0.720 nan 8.150 nan 0.000 0.492 82 L N 1.618 122.943 121.223 0.169 0.000 2.313 82 L HA 0.189 4.510 4.340 -0.033 0.000 0.282 82 L C -0.679 176.466 176.870 0.459 0.000 1.092 82 L CA -0.723 54.303 54.840 0.309 0.000 0.831 82 L CB 0.624 42.852 42.059 0.281 0.000 1.159 82 L HN 0.160 nan 8.230 nan 0.000 0.442 83 D N 4.446 125.105 120.400 0.432 0.000 2.382 83 D HA 0.369 4.989 4.640 -0.033 0.000 0.245 83 D C -0.075 176.401 176.300 0.294 0.000 1.120 83 D CA 0.383 54.640 54.000 0.429 0.000 0.890 83 D CB 1.605 42.739 40.800 0.557 0.000 1.201 83 D HN 0.257 nan 8.370 nan 0.000 0.433 84 I N 2.074 122.766 120.570 0.203 0.000 2.466 84 I HA 0.192 4.342 4.170 -0.033 0.000 0.289 84 I C -0.593 175.550 176.117 0.043 0.000 1.026 84 I CA -1.068 60.267 61.300 0.058 0.000 1.078 84 I CB 1.574 39.582 38.000 0.013 0.000 1.249 84 I HN 0.131 nan 8.210 nan 0.000 0.429 85 F N 8.184 127.912 119.950 -0.370 0.000 2.411 85 F HA 0.654 5.168 4.527 -0.022 0.000 0.355 85 F C -1.262 174.398 175.800 -0.234 0.000 1.117 85 F CA -0.763 56.854 58.000 -0.638 0.000 1.139 85 F CB 0.657 39.156 39.000 -0.835 0.000 1.120 85 F HN 0.193 nan 8.300 nan 0.000 0.493 86 L N 6.422 127.265 121.223 -0.633 0.000 2.354 86 L HA 0.581 4.901 4.340 -0.033 0.000 0.269 86 L C -1.101 175.492 176.870 -0.462 0.000 1.005 86 L CA -0.658 53.920 54.840 -0.438 0.000 0.819 86 L CB 2.243 44.257 42.059 -0.076 0.000 1.311 86 L HN 0.800 nan 8.230 nan 0.000 0.423 87 H N 0.105 118.967 119.070 -0.346 0.000 3.079 87 H HA 0.642 5.179 4.556 -0.032 0.000 0.356 87 H C -3.121 171.931 175.328 -0.460 0.000 1.221 87 H CA -2.029 53.805 56.048 -0.357 0.000 1.185 87 H CB 1.758 31.157 29.762 -0.605 0.000 1.882 87 H HN 0.259 nan 8.280 nan 0.000 0.543 88 P HA 0.138 nan 4.420 nan 0.000 0.276 88 P C -0.817 176.101 177.300 -0.637 0.000 1.252 88 P CA -0.532 61.783 63.100 -1.309 0.000 0.802 88 P CB 0.943 31.774 31.700 -1.448 0.000 1.035 89 N N 0.632 118.950 118.700 -0.637 0.000 2.479 89 N HA 0.200 4.920 4.740 -0.033 0.000 0.261 89 N C 0.619 175.934 175.510 -0.325 0.000 0.979 89 N CA -0.186 52.635 53.050 -0.382 0.000 0.930 89 N CB 1.189 39.416 38.487 -0.433 0.000 1.172 89 N HN 0.445 nan 8.380 nan 0.000 0.499 90 T N -2.513 111.905 114.554 -0.226 0.000 3.040 90 T HA 0.298 4.628 4.350 -0.033 0.000 0.266 90 T C 1.092 175.721 174.700 -0.117 0.000 1.005 90 T CA 0.342 62.332 62.100 -0.183 0.000 0.906 90 T CB 0.340 69.107 68.868 -0.169 0.000 1.082 90 T HN 0.581 nan 8.240 nan 0.000 0.531 91 G N 1.158 109.901 108.800 -0.095 0.000 2.176 91 G HA2 -0.163 3.777 3.960 -0.033 0.000 0.232 91 G HA3 -0.163 3.777 3.960 -0.033 0.000 0.232 91 G C -0.266 174.609 174.900 -0.042 0.000 0.986 91 G CA 0.038 45.101 45.100 -0.060 0.000 0.643 91 G HN 0.653 nan 8.290 nan 0.000 0.522 92 D N 0.247 120.622 120.400 -0.041 0.000 2.378 92 D HA 0.683 5.304 4.640 -0.033 0.000 0.265 92 D C 1.392 177.691 176.300 -0.002 0.000 1.229 92 D CA 0.501 54.485 54.000 -0.025 0.000 0.914 92 D CB 0.560 41.340 40.800 -0.032 0.000 1.140 92 D HN 0.370 nan 8.370 nan 0.000 0.516 93 A N 3.004 125.833 122.820 0.014 0.000 1.892 93 A HA -0.201 4.099 4.320 -0.033 0.000 0.218 93 A C 1.924 179.552 177.584 0.075 0.000 1.188 93 A CA 1.212 53.290 52.037 0.069 0.000 0.631 93 A CB -0.398 18.611 19.000 0.015 0.000 0.822 93 A HN 0.535 nan 8.150 nan 0.000 0.447 94 L N -0.167 121.048 121.223 -0.013 0.000 2.017 94 L HA -0.142 4.179 4.340 -0.033 0.000 0.208 94 L C 2.465 179.351 176.870 0.027 0.000 1.073 94 L CA 2.538 57.363 54.840 -0.025 0.000 0.745 94 L CB -0.741 41.294 42.059 -0.041 0.000 0.894 94 L HN 0.485 nan 8.230 nan 0.000 0.432 95 R N -0.568 119.941 120.500 0.014 0.000 2.083 95 R HA -0.197 4.124 4.340 -0.033 0.000 0.237 95 R C 1.948 178.263 176.300 0.025 0.000 1.137 95 R CA 2.007 58.113 56.100 0.010 0.000 0.951 95 R CB -0.419 29.872 30.300 -0.014 0.000 0.851 95 R HN 0.467 nan 8.270 nan 0.000 0.434 96 D N -0.483 119.932 120.400 0.026 0.000 2.104 96 D HA -0.169 4.452 4.640 -0.033 0.000 0.194 96 D C 1.888 178.199 176.300 0.019 0.000 0.994 96 D CA 1.619 55.615 54.000 -0.005 0.000 0.830 96 D CB -0.448 40.339 40.800 -0.021 0.000 0.959 96 D HN 0.466 nan 8.370 nan 0.000 0.452 97 H N -0.344 118.696 119.070 -0.050 0.000 2.403 97 H HA 0.125 4.660 4.556 -0.035 0.000 0.298 97 H C 2.101 177.478 175.328 0.082 0.000 1.059 97 H CA 0.903 56.972 56.048 0.035 0.000 1.363 97 H CB 0.191 29.921 29.762 -0.053 0.000 1.410 97 H HN -0.029 nan 8.280 nan 0.000 0.528 98 R N 0.313 120.912 120.500 0.164 0.000 2.062 98 R HA -0.092 4.228 4.340 -0.033 0.000 0.229 98 R C 0.533 176.900 176.300 0.111 0.000 1.128 98 R CA 1.811 57.977 56.100 0.111 0.000 0.960 98 R CB 0.322 30.657 30.300 0.059 0.000 0.855 98 R HN 0.275 nan 8.270 nan 0.000 0.432 99 D N -1.375 119.077 120.400 0.087 0.000 2.423 99 D HA 0.131 4.751 4.640 -0.033 0.000 0.212 99 D C 0.207 176.550 176.300 0.073 0.000 1.060 99 D CA 0.587 54.627 54.000 0.066 0.000 0.872 99 D CB 1.164 41.979 40.800 0.025 0.000 1.012 99 D HN 0.259 nan 8.370 nan 0.000 0.503 100 A N 0.332 123.196 122.820 0.073 0.000 2.606 100 A HA 0.622 4.922 4.320 -0.033 0.000 0.290 100 A C 0.666 178.317 177.584 0.111 0.000 1.174 100 A CA -0.261 51.810 52.037 0.057 0.000 0.958 100 A CB 0.009 18.984 19.000 -0.043 0.000 1.194 100 A HN 0.068 nan 8.150 nan 0.000 0.526 101 A N 0.299 123.233 122.820 0.191 0.000 2.524 101 A HA 0.515 4.816 4.320 -0.033 0.000 0.250 101 A C -0.019 177.630 177.584 0.108 0.000 1.078 101 A CA 0.342 52.523 52.037 0.240 0.000 0.761 101 A CB -0.016 19.224 19.000 0.400 0.000 1.012 101 A HN 0.596 nan 8.150 nan 0.000 0.500 102 V N 2.192 122.060 119.914 -0.076 0.000 2.680 102 V HA 0.564 4.664 4.120 -0.033 0.000 0.309 102 V C -0.935 174.980 176.094 -0.299 0.000 1.052 102 V CA -0.444 61.835 62.300 -0.033 0.000 0.908 102 V CB 1.636 33.531 31.823 0.120 0.000 1.001 102 V HN 0.959 nan 8.190 nan 0.000 0.431 103 W N 3.687 125.092 121.300 0.175 0.000 2.781 103 W HA 0.703 5.355 4.660 -0.013 0.000 0.333 103 W C -0.590 175.941 176.519 0.020 0.000 1.047 103 W CA -0.448 56.980 57.345 0.138 0.000 1.236 103 W CB 1.504 31.054 29.460 0.151 0.000 1.394 103 W HN 0.334 nan 8.180 nan 0.000 0.466 104 I N 4.494 125.151 120.570 0.145 0.000 2.301 104 I HA 0.567 4.718 4.170 -0.033 0.000 0.292 104 I C 0.998 177.076 176.117 -0.065 0.000 1.046 104 I CA 0.620 61.859 61.300 -0.102 0.000 1.282 104 I CB 0.342 38.142 38.000 -0.332 0.000 1.409 104 I HN 0.819 nan 8.210 nan 0.000 0.484 105 G N 5.435 114.200 108.800 -0.058 0.000 3.185 105 G HA2 -0.170 3.770 3.960 -0.033 0.000 0.242 105 G HA3 -0.170 3.770 3.960 -0.033 0.000 0.242 105 G C -0.453 174.275 174.900 -0.286 0.000 1.754 105 G CA -0.482 44.597 45.100 -0.034 0.000 1.225 105 G HN 0.614 nan 8.290 nan 0.000 0.539 106 H N 0.589 119.745 119.070 0.142 0.000 2.768 106 H HA 0.717 5.253 4.556 -0.034 0.000 0.371 106 H C 0.382 175.566 175.328 -0.240 0.000 1.151 106 H CA -0.032 55.988 56.048 -0.047 0.000 1.165 106 H CB 1.824 31.517 29.762 -0.115 0.000 1.722 106 H HN 0.759 nan 8.280 nan 0.000 0.543 107 S N 1.431 116.802 115.700 -0.548 0.000 2.617 107 S HA 0.393 4.844 4.470 -0.033 0.000 0.269 107 S C -0.422 173.457 174.600 -1.201 0.000 1.292 107 S CA -0.723 56.538 58.200 -1.563 0.000 1.010 107 S CB 0.849 63.241 63.200 -1.347 0.000 0.944 107 S HN 0.660 nan 8.310 nan 0.000 0.536 108 H N -0.034 118.228 119.070 -1.346 0.000 2.768 108 H HA 0.342 4.882 4.556 -0.028 0.000 0.371 108 H C -0.731 174.431 175.328 -0.277 0.000 1.151 108 H CA -0.733 55.020 56.048 -0.492 0.000 1.165 108 H CB 1.489 31.183 29.762 -0.112 0.000 1.722 108 H HN 0.659 nan 8.280 nan 0.000 0.543 109 E N 2.664 122.845 120.200 -0.032 0.000 2.217 109 E HA 0.133 4.463 4.350 -0.033 0.000 0.279 109 E C 0.135 176.764 176.600 0.047 0.000 1.068 109 E CA -0.179 56.221 56.400 -0.000 0.000 0.882 109 E CB 0.898 30.584 29.700 -0.022 0.000 1.039 109 E HN 0.322 nan 8.360 nan 0.000 0.418 110 L N 1.671 122.922 121.223 0.047 0.000 2.439 110 L HA 0.177 4.498 4.340 -0.033 0.000 0.261 110 L C 0.537 177.386 176.870 -0.035 0.000 1.153 110 L CA -0.825 54.019 54.840 0.006 0.000 0.808 110 L CB 0.815 42.853 42.059 -0.035 0.000 1.126 110 L HN 0.203 nan 8.230 nan 0.000 0.460 111 V N 3.894 123.763 119.914 -0.075 0.000 2.071 111 V HA 0.028 4.129 4.120 -0.033 0.000 0.254 111 V C 1.340 177.364 176.094 -0.116 0.000 1.456 111 V CA 0.036 62.284 62.300 -0.086 0.000 1.383 111 V CB -0.329 31.442 31.823 -0.087 0.000 1.433 111 V HN 0.644 nan 8.190 nan 0.000 0.499 112 L N 2.100 123.267 121.223 -0.092 0.000 2.191 112 L HA -0.144 4.176 4.340 -0.033 0.000 0.212 112 L C 2.657 179.464 176.870 -0.105 0.000 1.103 112 L CA 1.569 56.345 54.840 -0.107 0.000 0.769 112 L CB -0.452 41.571 42.059 -0.060 0.000 0.908 112 L HN 0.786 nan 8.230 nan 0.000 0.438 113 S N 0.229 115.881 115.700 -0.080 0.000 2.465 113 S HA -0.171 4.279 4.470 -0.033 0.000 0.241 113 S C 1.991 176.542 174.600 -0.081 0.000 1.000 113 S CA 0.876 59.035 58.200 -0.069 0.000 0.964 113 S CB -0.357 62.811 63.200 -0.053 0.000 0.763 113 S HN 0.383 nan 8.310 nan 0.000 0.512 114 A N 0.755 123.511 122.820 -0.107 0.000 2.167 114 A HA 0.437 4.737 4.320 -0.033 0.000 0.214 114 A C 1.039 178.545 177.584 -0.129 0.000 1.151 114 A CA 0.180 52.149 52.037 -0.113 0.000 0.735 114 A CB -0.347 18.574 19.000 -0.132 0.000 0.802 114 A HN 0.563 nan 8.150 nan 0.000 0.467 115 L N 0.000 121.131 121.223 -0.153 0.000 2.949 115 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 115 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 115 L CB 0.000 41.911 42.059 -0.246 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502