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 1pdg_1_A DATA FIRST_RESID 9 DATA SEQUENCE EPAMIAEcKT RTEVFEISRX XXXXXXXXFL VWPPCVEVQR cSGCcNNRNV DATA SEQUENCE QcRPTQVQLR PVQVRKIEIV RKKPIFKKAT VTLEDHLAcK cETVAA 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.601 176.600 0.001 0.000 1.382 9 E CA 0.000 56.401 56.400 0.001 0.000 0.976 9 E CB 0.000 29.701 29.700 0.001 0.000 0.812 10 P HA 0.709 nan 4.420 nan 0.000 0.333 10 P C -0.746 176.555 177.300 0.001 0.000 1.315 10 P CA -0.590 62.511 63.100 0.001 0.000 0.746 10 P CB 0.112 31.812 31.700 0.001 0.000 1.575 11 A N -0.114 122.707 122.820 0.002 0.000 2.363 11 A HA 0.577 4.895 4.320 -0.003 0.000 0.270 11 A C -0.043 177.542 177.584 0.002 0.000 1.121 11 A CA -0.386 51.652 52.037 0.002 0.000 0.800 11 A CB -0.647 18.354 19.000 0.002 0.000 1.052 11 A HN 0.497 nan 8.150 nan 0.000 0.493 12 M N 2.297 121.899 119.600 0.002 0.000 2.602 12 M HA 0.604 5.082 4.480 -0.003 0.000 0.312 12 M C -0.156 176.145 176.300 0.003 0.000 1.181 12 M CA -0.505 54.797 55.300 0.002 0.000 0.910 12 M CB 1.273 33.875 32.600 0.002 0.000 1.723 12 M HN 0.547 nan 8.290 nan 0.000 0.459 13 I N 1.878 122.449 120.570 0.003 0.000 3.045 13 I HA 0.197 4.365 4.170 -0.003 0.000 0.288 13 I C 0.185 176.304 176.117 0.004 0.000 1.238 13 I CA 0.167 61.469 61.300 0.003 0.000 1.396 13 I CB 0.957 38.959 38.000 0.003 0.000 1.355 13 I HN 0.976 nan 8.210 nan 0.000 0.601 14 A N 7.483 130.306 122.820 0.005 0.000 2.650 14 A HA 0.223 4.541 4.320 -0.003 0.000 0.320 14 A C 0.124 177.712 177.584 0.007 0.000 1.466 14 A CA -0.741 51.299 52.037 0.005 0.000 1.099 14 A CB -0.350 18.654 19.000 0.006 0.000 1.136 14 A HN 0.682 nan 8.150 nan 0.000 0.532 15 E N 0.786 120.990 120.200 0.006 0.000 2.953 15 E HA -0.210 4.138 4.350 -0.003 0.000 0.283 15 E C 0.192 176.798 176.600 0.009 0.000 0.931 15 E CA 0.251 56.655 56.400 0.006 0.000 0.979 15 E CB -0.200 29.503 29.700 0.005 0.000 0.976 15 E HN 0.568 nan 8.360 nan 0.000 0.486 16 c N 5.808 124.413 118.600 0.009 0.000 2.305 16 c HA 0.311 4.879 4.570 -0.003 0.000 0.378 16 c C 0.474 174.573 174.090 0.015 0.000 1.047 16 c CA -0.290 56.047 56.329 0.013 0.000 1.385 16 c CB -1.643 40.874 42.510 0.011 0.000 1.825 16 c HN 0.739 nan 8.230 nan 0.000 0.508 17 K N 2.930 123.341 120.400 0.019 0.000 1.956 17 K HA 0.700 5.018 4.320 -0.003 0.000 0.245 17 K C -0.690 175.930 176.600 0.034 0.000 1.015 17 K CA -0.440 55.859 56.287 0.020 0.000 0.864 17 K CB 0.647 33.155 32.500 0.013 0.000 1.570 17 K HN 0.362 nan 8.250 nan 0.000 0.577 18 T N 0.042 114.617 114.554 0.036 0.000 2.770 18 T HA 0.500 4.848 4.350 -0.003 0.000 0.283 18 T C -0.514 174.201 174.700 0.025 0.000 0.988 18 T CA -0.966 61.161 62.100 0.046 0.000 0.957 18 T CB 0.678 69.582 68.868 0.060 0.000 0.930 18 T HN 0.491 nan 8.240 nan 0.000 0.443 19 R N 2.063 122.573 120.500 0.017 0.000 2.637 19 R HA 0.549 4.887 4.340 -0.003 0.000 0.291 19 R C 0.396 176.694 176.300 -0.003 0.000 0.963 19 R CA -0.880 55.224 56.100 0.007 0.000 0.901 19 R CB 1.458 31.761 30.300 0.005 0.000 1.160 19 R HN 0.861 nan 8.270 nan 0.000 0.457 20 T N -0.069 114.482 114.554 -0.004 0.000 2.900 20 T HA 0.152 4.500 4.350 -0.003 0.000 0.307 20 T C -0.056 174.639 174.700 -0.009 0.000 1.065 20 T CA -0.330 61.764 62.100 -0.009 0.000 1.105 20 T CB 0.783 69.647 68.868 -0.006 0.000 0.979 20 T HN 0.613 nan 8.240 nan 0.000 0.544 21 E N 0.862 121.056 120.200 -0.009 0.000 2.416 21 E HA 0.545 4.893 4.350 -0.003 0.000 0.273 21 E C -0.901 175.714 176.600 0.025 0.000 0.935 21 E CA -1.285 55.117 56.400 0.003 0.000 0.784 21 E CB 2.220 31.919 29.700 -0.002 0.000 1.301 21 E HN 0.664 nan 8.360 nan 0.000 0.454 22 V N 0.037 119.972 119.914 0.034 0.000 2.532 22 V HA 0.697 4.815 4.120 -0.003 0.000 0.295 22 V C -1.080 175.078 176.094 0.107 0.000 1.041 22 V CA -0.555 61.776 62.300 0.052 0.000 0.926 22 V CB 0.885 32.713 31.823 0.008 0.000 0.992 22 V HN 0.657 nan 8.190 nan 0.000 0.457 23 F N 4.049 123.965 119.950 -0.056 0.000 2.499 23 F HA 0.624 5.149 4.527 -0.004 0.000 0.333 23 F C -0.187 175.581 175.800 -0.053 0.000 1.138 23 F CA -0.597 57.372 58.000 -0.052 0.000 0.945 23 F CB 1.422 40.391 39.000 -0.052 0.000 1.181 23 F HN 0.829 nan 8.300 nan 0.000 0.435 24 E N 5.436 125.289 120.200 -0.579 0.000 2.398 24 E HA 0.317 4.665 4.350 -0.003 0.000 0.263 24 E C -0.692 175.434 176.600 -0.790 0.000 1.046 24 E CA -0.311 55.775 56.400 -0.523 0.000 0.908 24 E CB 0.781 30.290 29.700 -0.320 0.000 0.963 24 E HN 0.688 nan 8.360 nan 0.000 0.431 25 I N 2.588 122.894 120.570 -0.439 0.000 2.339 25 I HA 0.139 4.307 4.170 -0.003 0.000 0.290 25 I C -0.216 175.795 176.117 -0.176 0.000 0.994 25 I CA -0.462 60.650 61.300 -0.314 0.000 1.191 25 I CB 1.746 39.670 38.000 -0.126 0.000 1.343 25 I HN 0.263 nan 8.210 nan 0.000 0.458 26 S N 6.969 122.577 115.700 -0.153 0.000 2.592 26 S HA 0.346 4.814 4.470 -0.003 0.000 0.305 26 S C 0.286 174.866 174.600 -0.032 0.000 1.118 26 S CA -0.640 57.511 58.200 -0.083 0.000 1.075 26 S CB -0.044 63.105 63.200 -0.086 0.000 1.107 26 S HN 0.545 nan 8.310 nan 0.000 0.503 38 L N 0.503 121.710 121.223 -0.026 0.000 2.628 38 L HA 0.158 4.496 4.340 -0.003 0.000 0.292 38 L C 0.043 176.956 176.870 0.072 0.000 1.250 38 L CA 0.178 55.038 54.840 0.034 0.000 0.892 38 L CB -0.539 41.532 42.059 0.021 0.000 1.138 38 L HN 0.141 nan 8.230 nan 0.000 0.502 39 V N 2.382 122.356 119.914 0.101 0.000 2.276 39 V HA 0.223 4.341 4.120 -0.003 0.000 0.268 39 V C -0.243 175.941 176.094 0.151 0.000 1.032 39 V CA -0.641 61.722 62.300 0.104 0.000 0.810 39 V CB 0.505 32.363 31.823 0.059 0.000 1.060 39 V HN 0.790 nan 8.190 nan 0.000 0.446 40 W N 6.723 128.031 121.300 0.013 0.000 2.322 40 W HA 0.539 5.197 4.660 -0.002 0.000 0.307 40 W C -2.141 174.403 176.519 0.042 0.000 1.220 40 W CA -1.780 55.583 57.345 0.030 0.000 1.210 40 W CB 1.388 30.875 29.460 0.044 0.000 1.223 40 W HN 0.317 nan 8.180 nan 0.000 0.511 41 P HA 0.134 nan 4.420 nan 0.000 0.276 41 P C -2.071 175.019 177.300 -0.351 0.000 1.230 41 P CA -1.212 61.580 63.100 -0.513 0.000 0.776 41 P CB 0.846 32.316 31.700 -0.383 0.000 0.888 42 P HA -0.072 nan 4.420 nan 0.000 0.220 42 P C -0.380 176.790 177.300 -0.218 0.000 1.148 42 P CA 1.037 63.984 63.100 -0.255 0.000 0.803 42 P CB -0.019 31.538 31.700 -0.238 0.000 0.782 43 C N -3.329 115.830 119.300 -0.235 0.000 3.178 43 C HA 0.501 4.959 4.460 -0.003 0.000 0.428 43 C C -0.266 174.665 174.990 -0.097 0.000 0.967 43 C CA -1.522 57.407 59.018 -0.147 0.000 1.205 43 C CB 0.461 28.114 27.740 -0.145 0.000 1.584 43 C HN 0.082 nan 8.230 nan 0.000 0.591 44 V N -0.415 119.508 119.914 0.015 0.000 2.863 44 V HA 0.751 4.869 4.120 -0.003 0.000 0.307 44 V C -0.166 175.972 176.094 0.073 0.000 1.061 44 V CA -0.266 62.059 62.300 0.042 0.000 1.024 44 V CB 1.189 33.071 31.823 0.099 0.000 1.049 44 V HN 0.885 nan 8.190 nan 0.000 0.471 45 E N 1.347 121.565 120.200 0.029 0.000 2.175 45 E HA 0.604 4.952 4.350 -0.003 0.000 0.278 45 E C -0.414 176.185 176.600 -0.001 0.000 0.969 45 E CA -0.553 55.861 56.400 0.023 0.000 0.796 45 E CB 1.938 31.640 29.700 0.004 0.000 1.104 45 E HN 0.874 nan 8.360 nan 0.000 0.395 46 V N -0.002 119.900 119.914 -0.020 0.000 3.046 46 V HA 0.461 4.579 4.120 -0.003 0.000 0.316 46 V C -0.578 175.477 176.094 -0.065 0.000 1.104 46 V CA -1.027 61.223 62.300 -0.083 0.000 1.006 46 V CB 1.913 33.611 31.823 -0.208 0.000 1.058 46 V HN 0.568 nan 8.190 nan 0.000 0.440 47 Q N 1.767 121.528 119.800 -0.064 0.000 2.340 47 Q HA 0.560 4.898 4.340 -0.003 0.000 0.259 47 Q C -1.063 174.899 176.000 -0.064 0.000 0.964 47 Q CA -0.696 55.084 55.803 -0.039 0.000 0.900 47 Q CB 1.933 30.668 28.738 -0.005 0.000 1.228 47 Q HN 0.614 nan 8.270 nan 0.000 0.449 48 R N 0.927 121.361 120.500 -0.110 0.000 2.664 48 R HA 0.394 4.732 4.340 -0.003 0.000 0.286 48 R C -1.129 175.148 176.300 -0.037 0.000 0.967 48 R CA -0.796 55.158 56.100 -0.242 0.000 0.933 48 R CB 1.234 31.391 30.300 -0.238 0.000 1.146 48 R HN 0.638 nan 8.270 nan 0.000 0.468 49 c N 2.613 121.289 118.600 0.128 0.000 2.540 49 c HA 0.519 5.088 4.570 -0.003 0.000 0.377 49 c C 0.115 174.261 174.090 0.093 0.000 1.274 49 c CA -0.018 56.450 56.329 0.232 0.000 1.718 49 c CB -1.376 41.395 42.510 0.434 0.000 2.391 49 c HN 0.687 nan 8.230 nan 0.000 0.565 50 S N 3.419 119.151 115.700 0.053 0.000 2.541 50 S HA 0.965 5.433 4.470 -0.003 0.000 0.280 50 S C -0.512 174.104 174.600 0.026 0.000 1.112 50 S CA 0.137 58.355 58.200 0.030 0.000 0.925 50 S CB 1.993 65.200 63.200 0.013 0.000 1.067 50 S HN 1.521 nan 8.310 nan 0.000 0.479 51 G N 0.250 109.062 108.800 0.020 0.000 2.356 51 G HA2 0.413 4.371 3.960 -0.003 0.000 0.288 51 G HA3 0.413 4.371 3.960 -0.003 0.000 0.288 51 G C -1.071 173.837 174.900 0.014 0.000 1.302 51 G CA -0.071 45.039 45.100 0.015 0.000 0.887 51 G HN 1.163 nan 8.290 nan 0.000 0.521 52 C N -1.568 117.738 119.300 0.010 0.000 3.235 52 C HA 0.949 5.407 4.460 -0.003 0.000 0.351 52 C C 0.494 175.489 174.990 0.007 0.000 1.520 52 C CA -0.131 58.892 59.018 0.009 0.000 1.474 52 C CB 1.103 28.847 27.740 0.007 0.000 2.019 52 C HN 1.123 nan 8.230 nan 0.000 0.446 53 c N 0.365 118.969 118.600 0.006 0.000 3.301 53 c HA 0.469 5.037 4.570 -0.003 0.000 0.367 53 c C 1.523 175.615 174.090 0.003 0.000 1.980 53 c CA -0.547 55.784 56.329 0.004 0.000 1.349 53 c CB 0.798 43.310 42.510 0.004 0.000 2.412 53 c HN 0.987 nan 8.230 nan 0.000 0.451 54 N N 1.587 120.288 118.700 0.003 0.000 2.148 54 N HA -0.058 4.680 4.740 -0.003 0.000 0.186 54 N C -0.026 175.485 175.510 0.002 0.000 1.031 54 N CA 1.243 54.295 53.050 0.002 0.000 0.848 54 N CB -0.699 37.789 38.487 0.001 0.000 1.005 54 N HN 0.627 nan 8.380 nan 0.000 0.427 55 N N 0.772 119.473 118.700 0.002 0.000 2.413 55 N HA 0.091 4.829 4.740 -0.003 0.000 0.266 55 N C 0.927 176.438 175.510 0.002 0.000 1.238 55 N CA -0.359 52.692 53.050 0.002 0.000 0.972 55 N CB 1.357 39.845 38.487 0.001 0.000 1.210 55 N HN 0.244 nan 8.380 nan 0.000 0.547 56 R N 0.181 120.683 120.500 0.002 0.000 2.240 56 R HA 0.063 4.401 4.340 -0.003 0.000 0.203 56 R C 0.179 176.481 176.300 0.003 0.000 1.011 56 R CA 0.852 56.954 56.100 0.003 0.000 1.007 56 R CB -0.070 30.232 30.300 0.003 0.000 0.911 56 R HN 0.724 nan 8.270 nan 0.000 0.468 57 N N -0.267 118.435 118.700 0.003 0.000 2.660 57 N HA 0.138 4.876 4.740 -0.003 0.000 0.316 57 N C -1.428 174.083 175.510 0.002 0.000 1.774 57 N CA -0.627 52.424 53.050 0.003 0.000 0.946 57 N CB 1.416 39.904 38.487 0.002 0.000 1.322 57 N HN -0.094 nan 8.380 nan 0.000 0.492 58 V N -0.888 119.028 119.914 0.003 0.000 2.525 58 V HA 0.438 4.556 4.120 -0.003 0.000 0.299 58 V C -0.575 175.522 176.094 0.005 0.000 1.034 58 V CA -0.731 61.571 62.300 0.003 0.000 0.863 58 V CB 1.524 33.348 31.823 0.002 0.000 0.999 58 V HN 0.365 nan 8.190 nan 0.000 0.423 59 Q N 1.707 121.510 119.800 0.005 0.000 2.377 59 Q HA 0.486 4.824 4.340 -0.003 0.000 0.271 59 Q C -0.964 175.042 176.000 0.010 0.000 1.077 59 Q CA -0.611 55.198 55.803 0.009 0.000 0.820 59 Q CB 2.608 31.353 28.738 0.010 0.000 1.347 59 Q HN 0.943 nan 8.270 nan 0.000 0.444 60 c N 4.428 123.037 118.600 0.016 0.000 2.252 60 c HA 0.441 5.009 4.570 -0.003 0.000 0.342 60 c C -0.290 173.818 174.090 0.029 0.000 1.110 60 c CA -0.125 56.216 56.329 0.019 0.000 1.581 60 c CB -1.317 41.208 42.510 0.024 0.000 2.087 60 c HN 0.622 nan 8.230 nan 0.000 0.500 61 R N 5.675 126.182 120.500 0.012 0.000 2.803 61 R HA 0.571 4.909 4.340 -0.003 0.000 0.276 61 R C -2.504 173.762 176.300 -0.056 0.000 0.978 61 R CA -1.609 54.493 56.100 0.004 0.000 0.939 61 R CB 1.879 32.176 30.300 -0.005 0.000 1.179 61 R HN 0.472 nan 8.270 nan 0.000 0.472 62 P HA 0.043 nan 4.420 nan 0.000 0.269 62 P C -0.239 176.949 177.300 -0.186 0.000 1.215 62 P CA 0.101 63.005 63.100 -0.327 0.000 0.780 62 P CB 0.902 32.120 31.700 -0.804 0.000 0.898 63 T N -0.605 113.846 114.554 -0.170 0.000 2.986 63 T HA 0.091 4.439 4.350 -0.003 0.000 0.264 63 T C -0.007 174.636 174.700 -0.094 0.000 0.964 63 T CA 0.098 62.138 62.100 -0.101 0.000 0.895 63 T CB 0.136 68.963 68.868 -0.068 0.000 1.163 63 T HN 0.601 nan 8.240 nan 0.000 0.517 64 Q N 0.808 120.533 119.800 -0.125 0.000 2.443 64 Q HA 0.589 4.927 4.340 -0.003 0.000 0.258 64 Q C -1.333 174.600 176.000 -0.112 0.000 0.967 64 Q CA -1.010 54.738 55.803 -0.092 0.000 0.951 64 Q CB 1.727 30.430 28.738 -0.058 0.000 1.459 64 Q HN 0.113 nan 8.270 nan 0.000 0.415 65 V N -0.262 119.605 119.914 -0.079 0.000 2.919 65 V HA 0.861 4.980 4.120 -0.003 0.000 0.316 65 V C -1.078 175.005 176.094 -0.020 0.000 1.077 65 V CA -0.526 61.750 62.300 -0.041 0.000 0.977 65 V CB 2.012 33.825 31.823 -0.017 0.000 1.039 65 V HN 0.956 nan 8.190 nan 0.000 0.441 66 Q N 2.356 122.152 119.800 -0.006 0.000 2.331 66 Q HA 0.678 5.016 4.340 -0.003 0.000 0.272 66 Q C -2.113 173.878 176.000 -0.015 0.000 1.062 66 Q CA -0.535 55.261 55.803 -0.011 0.000 0.806 66 Q CB 2.013 30.745 28.738 -0.010 0.000 1.312 66 Q HN 0.941 nan 8.270 nan 0.000 0.431 67 L N 3.866 125.078 121.223 -0.018 0.000 2.295 67 L HA 0.570 4.908 4.340 -0.003 0.000 0.281 67 L C -1.097 175.758 176.870 -0.025 0.000 1.018 67 L CA -0.113 54.712 54.840 -0.025 0.000 0.841 67 L CB 1.168 43.215 42.059 -0.019 0.000 1.218 67 L HN 0.741 nan 8.230 nan 0.000 0.424 68 R N 5.961 126.440 120.500 -0.035 0.000 2.343 68 R HA 0.685 5.023 4.340 -0.003 0.000 0.320 68 R C -2.722 173.560 176.300 -0.029 0.000 0.956 68 R CA -1.544 54.539 56.100 -0.029 0.000 0.836 68 R CB 1.496 31.776 30.300 -0.033 0.000 1.151 68 R HN 0.300 nan 8.270 nan 0.000 0.450 69 P HA 0.174 nan 4.420 nan 0.000 0.281 69 P C -1.178 176.124 177.300 0.003 0.000 1.249 69 P CA -0.583 62.515 63.100 -0.004 0.000 0.810 69 P CB 1.445 33.147 31.700 0.005 0.000 1.008 70 V N -1.303 118.621 119.914 0.015 0.000 3.114 70 V HA 0.516 4.634 4.120 -0.003 0.000 0.308 70 V C -1.042 175.077 176.094 0.041 0.000 1.168 70 V CA -1.013 61.304 62.300 0.027 0.000 1.015 70 V CB 1.888 33.728 31.823 0.029 0.000 1.050 70 V HN 0.333 nan 8.190 nan 0.000 0.433 71 Q N 1.417 121.246 119.800 0.049 0.000 2.278 71 Q HA 0.717 5.055 4.340 -0.003 0.000 0.257 71 Q C -0.578 175.468 176.000 0.078 0.000 0.928 71 Q CA -0.629 55.210 55.803 0.061 0.000 0.932 71 Q CB 2.084 30.858 28.738 0.061 0.000 1.221 71 Q HN 1.083 nan 8.270 nan 0.000 0.434 72 V N 0.356 120.320 119.914 0.083 0.000 2.656 72 V HA 0.575 4.693 4.120 -0.003 0.000 0.307 72 V C -0.671 175.489 176.094 0.111 0.000 1.051 72 V CA -1.115 61.246 62.300 0.101 0.000 0.893 72 V CB 1.943 33.817 31.823 0.085 0.000 0.999 72 V HN 0.704 nan 8.190 nan 0.000 0.426 73 R N 3.045 123.634 120.500 0.147 0.000 2.210 73 R HA 0.318 4.656 4.340 -0.003 0.000 0.338 73 R C -0.025 176.332 176.300 0.094 0.000 1.062 73 R CA -0.325 55.864 56.100 0.148 0.000 0.902 73 R CB 0.913 31.348 30.300 0.226 0.000 1.050 73 R HN 0.758 nan 8.270 nan 0.000 0.461 74 K N 6.137 126.571 120.400 0.056 0.000 2.180 74 K HA 0.137 4.455 4.320 -0.003 0.000 0.250 74 K C -0.208 176.367 176.600 -0.042 0.000 1.135 74 K CA -0.291 56.017 56.287 0.035 0.000 1.037 74 K CB 0.054 32.583 32.500 0.048 0.000 1.624 74 K HN 0.559 nan 8.250 nan 0.000 0.382 75 I N 3.349 123.833 120.570 -0.144 0.000 2.471 75 I HA 0.031 4.199 4.170 -0.003 0.000 0.294 75 I C -0.121 175.868 176.117 -0.213 0.000 1.123 75 I CA 0.193 61.264 61.300 -0.381 0.000 1.336 75 I CB 0.003 37.632 38.000 -0.617 0.000 1.430 75 I HN 0.304 nan 8.210 nan 0.000 0.533 76 E N 7.004 127.119 120.200 -0.142 0.000 2.134 76 E HA 0.501 4.849 4.350 -0.003 0.000 0.278 76 E C -0.533 176.010 176.600 -0.096 0.000 0.959 76 E CA -0.650 55.740 56.400 -0.016 0.000 0.783 76 E CB 2.383 32.157 29.700 0.125 0.000 1.095 76 E HN 0.550 nan 8.360 nan 0.000 0.399 77 I N 3.518 124.000 120.570 -0.146 0.000 2.352 77 I HA 0.140 4.308 4.170 -0.003 0.000 0.290 77 I C -0.535 175.559 176.117 -0.039 0.000 1.036 77 I CA -0.525 60.716 61.300 -0.098 0.000 1.336 77 I CB 1.081 39.010 38.000 -0.119 0.000 1.407 77 I HN 0.251 nan 8.210 nan 0.000 0.497 78 V N 8.548 128.460 119.914 -0.005 0.000 2.407 78 V HA 0.477 4.595 4.120 -0.003 0.000 0.291 78 V C 0.514 176.617 176.094 0.016 0.000 1.018 78 V CA -0.259 62.052 62.300 0.018 0.000 0.842 78 V CB 1.121 32.964 31.823 0.034 0.000 0.996 78 V HN 0.899 nan 8.190 nan 0.000 0.426 79 R N 4.010 124.518 120.500 0.013 0.000 1.195 79 R HA -0.251 4.087 4.340 -0.003 0.000 0.014 79 R C 0.691 176.994 176.300 0.005 0.000 0.961 79 R CA 1.936 58.043 56.100 0.011 0.000 1.984 79 R CB -1.129 29.179 30.300 0.014 0.000 0.125 79 R HN 0.620 nan 8.270 nan 0.000 0.732 80 K N 0.811 121.215 120.400 0.007 0.000 2.603 80 K HA 0.343 4.661 4.320 -0.003 0.000 0.202 80 K C -0.796 175.810 176.600 0.010 0.000 1.279 80 K CA 0.089 56.379 56.287 0.005 0.000 1.056 80 K CB 1.229 33.733 32.500 0.005 0.000 1.062 80 K HN 0.167 nan 8.250 nan 0.000 0.606 81 K N 1.018 121.428 120.400 0.017 0.000 2.498 81 K HA 0.370 4.688 4.320 -0.003 0.000 0.254 81 K C -2.993 173.633 176.600 0.043 0.000 0.933 81 K CA -2.002 54.306 56.287 0.035 0.000 0.806 81 K CB 2.744 35.269 32.500 0.042 0.000 1.301 81 K HN -0.206 nan 8.250 nan 0.000 0.432 82 P HA 0.347 nan 4.420 nan 0.000 0.296 82 P C -0.957 176.456 177.300 0.187 0.000 1.306 82 P CA -0.563 62.580 63.100 0.072 0.000 0.818 82 P CB 0.814 32.587 31.700 0.123 0.000 0.969 83 I N 3.081 123.679 120.570 0.047 0.000 2.498 83 I HA 0.335 4.503 4.170 -0.003 0.000 0.301 83 I C 0.441 176.575 176.117 0.028 0.000 0.984 83 I CA -0.511 60.878 61.300 0.148 0.000 1.204 83 I CB 0.344 38.387 38.000 0.072 0.000 1.362 83 I HN 0.160 nan 8.210 nan 0.000 0.471 84 F N 3.417 123.381 119.950 0.023 0.000 2.701 84 F HA 0.372 4.899 4.527 0.000 0.000 0.315 84 F C 0.673 176.496 175.800 0.039 0.000 1.277 84 F CA -0.910 57.108 58.000 0.029 0.000 1.180 84 F CB -0.185 38.825 39.000 0.016 0.000 1.273 84 F HN 0.279 nan 8.300 nan 0.000 0.532 85 K N 2.126 122.586 120.400 0.100 0.000 2.504 85 K HA -0.075 4.243 4.320 -0.003 0.000 0.278 85 K C 0.540 177.193 176.600 0.087 0.000 1.025 85 K CA 0.361 56.696 56.287 0.080 0.000 1.093 85 K CB 0.584 33.113 32.500 0.048 0.000 0.873 85 K HN 0.338 nan 8.250 nan 0.000 0.483 86 K N 2.142 122.593 120.400 0.084 0.000 2.205 86 K HA 0.401 4.719 4.320 -0.003 0.000 0.279 86 K C -1.258 175.379 176.600 0.063 0.000 1.027 86 K CA -0.461 55.874 56.287 0.081 0.000 0.932 86 K CB 1.080 33.624 32.500 0.073 0.000 1.032 86 K HN 0.597 nan 8.250 nan 0.000 0.466 87 A N 2.824 125.683 122.820 0.064 0.000 2.547 87 A HA 0.365 4.683 4.320 -0.003 0.000 0.297 87 A C -1.156 176.460 177.584 0.053 0.000 1.056 87 A CA -0.856 51.212 52.037 0.052 0.000 0.688 87 A CB 1.728 20.755 19.000 0.045 0.000 1.282 87 A HN 0.650 nan 8.150 nan 0.000 0.400 88 T N 2.119 116.700 114.554 0.044 0.000 2.794 88 T HA 0.428 4.776 4.350 -0.003 0.000 0.304 88 T C 0.335 175.059 174.700 0.041 0.000 0.973 88 T CA -0.056 62.068 62.100 0.040 0.000 0.972 88 T CB 0.342 69.228 68.868 0.030 0.000 0.952 88 T HN 1.256 nan 8.240 nan 0.000 0.509 89 V N 3.115 123.060 119.914 0.051 0.000 3.036 89 V HA 0.792 4.910 4.120 -0.003 0.000 0.308 89 V C 0.106 176.224 176.094 0.040 0.000 1.070 89 V CA -0.259 62.079 62.300 0.062 0.000 1.056 89 V CB 1.879 33.764 31.823 0.104 0.000 1.084 89 V HN 0.813 nan 8.190 nan 0.000 0.471 90 T N 5.680 120.250 114.554 0.026 0.000 2.906 90 T HA 0.491 4.839 4.350 -0.003 0.000 0.302 90 T C -0.668 173.998 174.700 -0.058 0.000 1.002 90 T CA -0.555 61.539 62.100 -0.010 0.000 0.988 90 T CB 0.193 69.056 68.868 -0.008 0.000 0.972 90 T HN 0.708 nan 8.240 nan 0.000 0.447 91 L N 3.602 124.754 121.223 -0.118 0.000 2.475 91 L HA 0.584 4.922 4.340 -0.003 0.000 0.253 91 L C 0.595 177.350 176.870 -0.192 0.000 1.198 91 L CA -0.598 54.088 54.840 -0.256 0.000 0.814 91 L CB 0.751 42.662 42.059 -0.247 0.000 1.134 91 L HN 0.683 nan 8.230 nan 0.000 0.478 92 E N 1.087 121.144 120.200 -0.238 0.000 2.283 92 E HA 0.198 4.546 4.350 -0.003 0.000 0.258 92 E C -1.639 174.903 176.600 -0.097 0.000 0.893 92 E CA -0.737 55.590 56.400 -0.121 0.000 0.798 92 E CB 1.358 31.015 29.700 -0.072 0.000 1.242 92 E HN 0.460 nan 8.360 nan 0.000 0.414 93 D N 2.470 122.843 120.400 -0.045 0.000 2.283 93 D HA 0.211 4.849 4.640 -0.003 0.000 0.248 93 D C -0.625 175.738 176.300 0.104 0.000 1.072 93 D CA -0.009 53.990 54.000 -0.002 0.000 0.929 93 D CB 0.988 41.780 40.800 -0.013 0.000 1.182 93 D HN 0.494 nan 8.370 nan 0.000 0.433 94 H N 1.911 120.952 119.070 -0.048 0.000 2.551 94 H HA 0.142 4.696 4.556 -0.003 0.000 0.321 94 H C 0.280 175.591 175.328 -0.027 0.000 1.028 94 H CA -0.710 55.317 56.048 -0.035 0.000 1.215 94 H CB 1.382 31.125 29.762 -0.031 0.000 1.414 94 H HN 0.065 nan 8.280 nan 0.000 0.480 95 L N 2.775 124.003 121.223 0.008 0.000 2.515 95 L HA 0.310 4.648 4.340 -0.003 0.000 0.223 95 L C 0.849 177.707 176.870 -0.020 0.000 1.079 95 L CA 0.613 55.451 54.840 -0.003 0.000 0.857 95 L CB 0.147 42.198 42.059 -0.013 0.000 1.050 95 L HN 0.554 nan 8.230 nan 0.000 0.476 96 A N -2.223 120.564 122.820 -0.055 0.000 2.564 96 A HA 0.783 5.101 4.320 -0.003 0.000 0.288 96 A C -1.417 176.127 177.584 -0.066 0.000 1.164 96 A CA -0.471 51.537 52.037 -0.048 0.000 0.712 96 A CB 1.387 20.357 19.000 -0.050 0.000 1.303 96 A HN -0.023 nan 8.150 nan 0.000 0.418 97 c N -0.531 118.043 118.600 -0.042 0.000 3.199 97 c HA 0.750 5.318 4.570 -0.003 0.000 0.392 97 c C -0.752 173.324 174.090 -0.023 0.000 1.050 97 c CA -0.748 55.559 56.329 -0.037 0.000 1.222 97 c CB 1.329 43.836 42.510 -0.005 0.000 1.595 97 c HN 0.992 nan 8.230 nan 0.000 0.560 98 K N 1.349 121.735 120.400 -0.023 0.000 2.616 98 K HA 0.483 4.802 4.320 -0.003 0.000 0.255 98 K C -0.809 175.785 176.600 -0.011 0.000 0.995 98 K CA -0.246 56.032 56.287 -0.015 0.000 0.860 98 K CB 0.972 33.462 32.500 -0.017 0.000 1.264 98 K HN 0.867 nan 8.250 nan 0.000 0.451 99 c N 3.475 122.072 118.600 -0.005 0.000 2.271 99 c HA -0.040 4.528 4.570 -0.003 0.000 0.397 99 c C 0.313 174.400 174.090 -0.004 0.000 1.533 99 c CA 0.401 56.729 56.329 -0.002 0.000 1.433 99 c CB -1.331 41.179 42.510 0.000 0.000 2.511 99 c HN 0.680 nan 8.230 nan 0.000 0.610 100 E N 1.045 121.243 120.200 -0.003 0.000 2.221 100 E HA 0.412 4.760 4.350 -0.003 0.000 0.268 100 E C -0.052 176.547 176.600 -0.002 0.000 0.933 100 E CA -0.381 56.016 56.400 -0.005 0.000 0.809 100 E CB 1.308 31.003 29.700 -0.008 0.000 1.190 100 E HN 0.711 nan 8.360 nan 0.000 0.406 101 T N -0.959 113.593 114.554 -0.003 0.000 2.761 101 T HA 0.384 4.732 4.350 -0.003 0.000 0.296 101 T C -0.264 174.435 174.700 -0.001 0.000 0.934 101 T CA -0.717 61.382 62.100 -0.002 0.000 1.091 101 T CB 0.520 69.386 68.868 -0.003 0.000 0.896 101 T HN 0.248 nan 8.240 nan 0.000 0.515 102 V N 2.280 122.194 119.914 0.000 0.000 2.671 102 V HA 0.677 4.795 4.120 -0.003 0.000 0.292 102 V C -0.089 176.006 176.094 0.001 0.000 1.115 102 V CA -0.779 61.521 62.300 0.001 0.000 0.918 102 V CB 0.857 32.681 31.823 0.002 0.000 1.036 102 V HN 1.378 nan 8.190 nan 0.000 0.445 103 A N 5.345 128.165 122.820 0.001 0.000 2.553 103 A HA 0.727 5.045 4.320 -0.003 0.000 0.258 103 A C 0.731 178.316 177.584 0.002 0.000 1.069 103 A CA 1.034 53.072 52.037 0.001 0.000 0.767 103 A CB -0.402 18.599 19.000 0.001 0.000 0.997 103 A HN 2.540 nan 8.150 nan 0.000 0.512 104 A N 0.000 122.822 122.820 0.003 0.000 2.254 104 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 104 A CA 0.000 52.039 52.037 0.003 0.000 0.836 104 A CB 0.000 19.003 19.000 0.004 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486