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 3oh5_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 V N 2.539 122.457 119.914 0.006 0.000 1.641 3 V HA -0.487 3.633 4.120 0.000 0.000 0.051 3 V C 1.901 178.000 176.094 0.008 0.000 0.896 3 V CA 2.607 64.914 62.300 0.011 0.000 1.748 3 V CB -1.223 30.604 31.823 0.007 0.000 1.701 3 V HN 0.768 nan 8.190 nan 0.000 0.822 4 K N 1.205 121.598 120.400 -0.011 0.000 2.442 4 K HA 0.042 4.362 4.320 0.000 0.000 0.198 4 K C 0.928 177.475 176.600 -0.087 0.000 1.042 4 K CA 1.389 57.653 56.287 -0.038 0.000 0.958 4 K CB -0.070 32.397 32.500 -0.056 0.000 0.766 4 K HN 0.756 nan 8.250 nan 0.000 0.474 5 M N 0.693 120.271 119.600 -0.037 0.000 2.371 5 M HA 0.414 4.894 4.480 0.000 0.000 0.301 5 M C -0.278 176.122 176.300 0.166 0.000 1.173 5 M CA -0.824 54.469 55.300 -0.011 0.000 1.020 5 M CB 0.836 33.473 32.600 0.062 0.000 1.490 5 M HN 0.154 nan 8.290 nan 0.000 0.485 6 H N -1.658 117.421 119.070 0.015 0.000 2.849 6 H HA 0.256 4.812 4.556 0.000 0.000 0.271 6 H C 0.387 175.688 175.328 -0.044 0.000 1.461 6 H CA -0.428 55.630 56.048 0.016 0.000 1.146 6 H CB -0.667 29.052 29.762 -0.072 0.000 1.834 6 H HN 0.493 nan 8.280 nan 0.000 0.555 7 V N -0.496 119.336 119.914 -0.137 0.000 2.240 7 V HA -0.300 3.820 4.120 0.000 0.000 0.257 7 V C 0.627 176.577 176.094 -0.239 0.000 1.067 7 V CA 2.613 64.803 62.300 -0.184 0.000 1.067 7 V CB -1.438 30.305 31.823 -0.133 0.000 0.683 7 V HN 0.727 nan 8.190 nan 0.000 0.461 8 K N 0.141 120.301 120.400 -0.399 0.000 2.208 8 K HA 0.739 5.059 4.320 0.000 0.000 0.240 8 K C -0.122 176.349 176.600 -0.214 0.000 1.088 8 K CA -0.730 55.407 56.287 -0.249 0.000 0.902 8 K CB 1.025 33.408 32.500 -0.195 0.000 1.355 8 K HN 0.597 nan 8.250 nan 0.000 0.526 9 K N -1.687 118.636 120.400 -0.129 0.000 1.698 9 K HA 0.332 4.652 4.320 0.000 0.000 0.273 9 K C 0.899 177.463 176.600 -0.060 0.000 0.736 9 K CA -0.635 55.605 56.287 -0.078 0.000 0.426 9 K CB -0.421 32.050 32.500 -0.048 0.000 2.492 9 K HN 0.487 nan 8.250 nan 0.000 0.860 10 G N 1.918 110.694 108.800 -0.040 0.000 3.028 10 G HA2 -0.080 3.880 3.960 0.000 0.000 0.205 10 G HA3 -0.080 3.880 3.960 0.000 0.000 0.205 10 G C 0.111 174.991 174.900 -0.033 0.000 1.182 10 G CA 0.792 45.872 45.100 -0.033 0.000 0.860 10 G HN 0.593 nan 8.290 nan 0.000 0.507 11 D N -0.193 120.183 120.400 -0.041 0.000 2.142 11 D HA 0.298 4.938 4.640 0.000 0.000 0.293 11 D C 0.100 176.381 176.300 -0.032 0.000 1.133 11 D CA -0.021 53.959 54.000 -0.034 0.000 1.023 11 D CB -0.180 40.597 40.800 -0.037 0.000 1.111 11 D HN -0.141 nan 8.370 nan 0.000 0.424 12 T N -0.532 114.003 114.554 -0.031 0.000 3.335 12 T HA 0.513 4.863 4.350 0.000 0.000 0.321 12 T C -0.885 173.801 174.700 -0.023 0.000 0.960 12 T CA -0.728 61.358 62.100 -0.024 0.000 1.034 12 T CB 0.813 69.671 68.868 -0.016 0.000 1.040 12 T HN 0.479 nan 8.240 nan 0.000 0.454 13 V N 2.128 122.028 119.914 -0.023 0.000 2.960 13 V HA 0.915 5.035 4.120 0.000 0.000 0.315 13 V C -0.429 175.661 176.094 -0.006 0.000 1.087 13 V CA -1.177 61.111 62.300 -0.020 0.000 0.982 13 V CB 1.789 33.592 31.823 -0.033 0.000 1.039 13 V HN 0.650 nan 8.190 nan 0.000 0.437 14 L N 2.613 123.836 121.223 0.000 0.000 2.439 14 L HA 0.772 5.112 4.340 0.000 0.000 0.259 14 L C -0.069 176.813 176.870 0.020 0.000 1.129 14 L CA 0.148 54.996 54.840 0.013 0.000 0.803 14 L CB 1.632 43.700 42.059 0.014 0.000 1.161 14 L HN 0.682 nan 8.230 nan 0.000 0.462 15 V N 1.765 121.701 119.914 0.037 0.000 2.881 15 V HA 0.803 4.923 4.120 0.000 0.000 0.316 15 V C 0.252 176.378 176.094 0.052 0.000 1.070 15 V CA -0.015 62.316 62.300 0.051 0.000 0.976 15 V CB 1.368 33.239 31.823 0.080 0.000 1.038 15 V HN 0.903 nan 8.190 nan 0.000 0.446 16 A N 0.904 123.759 122.820 0.058 0.000 2.524 16 A HA 0.425 4.745 4.320 0.000 0.000 0.267 16 A C 1.093 178.715 177.584 0.064 0.000 0.881 16 A CA 0.450 52.520 52.037 0.054 0.000 1.077 16 A CB -0.003 19.023 19.000 0.044 0.000 1.220 16 A HN 0.921 nan 8.150 nan 0.000 0.488 17 S N -0.015 115.734 115.700 0.082 0.000 2.159 17 S HA 0.409 4.879 4.470 0.000 0.000 0.163 17 S C 1.381 176.031 174.600 0.082 0.000 1.394 17 S CA 1.305 59.560 58.200 0.091 0.000 2.434 17 S CB -0.622 62.649 63.200 0.117 0.000 0.341 17 S HN 1.081 nan 8.310 nan 0.000 0.348 18 G N 0.115 108.978 108.800 0.105 0.000 2.477 18 G HA2 0.290 4.250 3.960 0.000 0.000 0.197 18 G HA3 0.290 4.250 3.960 0.000 0.000 0.197 18 G C 1.067 176.014 174.900 0.079 0.000 1.860 18 G CA -0.014 45.134 45.100 0.080 0.000 0.714 18 G HN 0.504 nan 8.290 nan 0.000 0.782 19 K N -0.380 120.089 120.400 0.114 0.000 2.063 19 K HA -0.061 4.259 4.320 0.000 0.000 0.208 19 K C 1.401 177.909 176.600 -0.154 0.000 1.048 19 K CA 1.402 57.683 56.287 -0.010 0.000 0.928 19 K CB -0.226 32.298 32.500 0.040 0.000 0.713 19 K HN 0.373 nan 8.250 nan 0.000 0.442 20 Y N 1.078 121.388 120.300 0.016 0.000 2.645 20 Y HA 0.122 4.672 4.550 0.000 0.000 0.307 20 Y C -0.027 175.882 175.900 0.014 0.000 1.151 20 Y CA -0.861 57.248 58.100 0.015 0.000 1.291 20 Y CB -0.209 38.260 38.460 0.016 0.000 1.135 20 Y HN -0.195 nan 8.280 nan 0.000 0.523 21 K N 1.549 122.002 120.400 0.088 0.000 2.405 21 K HA 0.114 4.434 4.320 0.000 0.000 0.273 21 K C 0.990 177.619 176.600 0.048 0.000 1.116 21 K CA 1.061 57.385 56.287 0.061 0.000 1.155 21 K CB -0.731 31.787 32.500 0.030 0.000 0.858 21 K HN 0.584 nan 8.250 nan 0.000 0.477 22 G N 4.172 113.006 108.800 0.057 0.000 2.212 22 G HA2 -0.276 3.684 3.960 0.000 0.000 0.255 22 G HA3 -0.276 3.684 3.960 0.000 0.000 0.255 22 G C -0.450 174.477 174.900 0.045 0.000 1.062 22 G CA 0.170 45.295 45.100 0.041 0.000 0.815 22 G HN 0.638 nan 8.290 nan 0.000 0.497 23 R N -0.350 120.192 120.500 0.069 0.000 2.346 23 R HA 0.525 4.865 4.340 0.000 0.000 0.311 23 R C 0.401 176.732 176.300 0.052 0.000 0.983 23 R CA -0.795 55.346 56.100 0.068 0.000 0.880 23 R CB 1.977 32.346 30.300 0.115 0.000 1.100 23 R HN 0.106 nan 8.270 nan 0.000 0.453 24 V N 1.726 121.661 119.914 0.035 0.000 2.686 24 V HA 0.538 4.658 4.120 0.000 0.000 0.295 24 V C 0.896 177.003 176.094 0.023 0.000 1.055 24 V CA -0.169 62.145 62.300 0.023 0.000 1.050 24 V CB 1.286 33.118 31.823 0.015 0.000 0.984 24 V HN 1.018 nan 8.190 nan 0.000 0.482 25 G N 2.710 111.517 108.800 0.011 0.000 2.698 25 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 25 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 25 G C -1.065 173.830 174.900 -0.007 0.000 1.437 25 G CA -0.765 44.338 45.100 0.005 0.000 0.852 25 G HN 0.602 nan 8.290 nan 0.000 0.499 26 K N -0.567 119.827 120.400 -0.010 0.000 2.679 26 K HA 0.530 4.850 4.320 0.000 0.000 0.280 26 K C 1.021 177.606 176.600 -0.025 0.000 1.040 26 K CA -0.494 55.783 56.287 -0.016 0.000 1.002 26 K CB 0.341 32.834 32.500 -0.013 0.000 1.276 26 K HN 0.341 nan 8.250 nan 0.000 0.492 27 V N 1.832 121.729 119.914 -0.028 0.000 3.212 27 V HA -0.204 3.916 4.120 0.000 0.000 0.280 27 V C 1.279 177.348 176.094 -0.042 0.000 1.369 27 V CA 0.985 63.263 62.300 -0.037 0.000 1.428 27 V CB -0.095 31.710 31.823 -0.031 0.000 0.980 27 V HN 0.908 nan 8.190 nan 0.000 0.527 28 K N 0.285 120.654 120.400 -0.053 0.000 2.374 28 K HA 0.173 4.493 4.320 0.000 0.000 0.202 28 K C 0.178 176.749 176.600 -0.049 0.000 1.040 28 K CA 0.194 56.447 56.287 -0.057 0.000 1.085 28 K CB 0.371 32.825 32.500 -0.077 0.000 0.873 28 K HN 0.623 nan 8.250 nan 0.000 0.539 29 E N 0.942 121.116 120.200 -0.043 0.000 2.360 29 E HA -0.151 4.199 4.350 0.000 0.000 0.238 29 E C -0.664 175.917 176.600 -0.031 0.000 1.186 29 E CA 0.728 57.109 56.400 -0.032 0.000 0.719 29 E CB -2.337 27.347 29.700 -0.027 0.000 1.236 29 E HN 0.259 nan 8.360 nan 0.000 0.386 30 V N 0.996 120.887 119.914 -0.038 0.000 3.260 30 V HA -0.328 3.792 4.120 0.000 0.000 0.271 30 V C 1.865 177.957 176.094 -0.003 0.000 1.548 30 V CA 1.125 63.417 62.300 -0.014 0.000 1.514 30 V CB -0.057 31.775 31.823 0.015 0.000 0.806 30 V HN 0.412 nan 8.190 nan 0.000 0.400 31 L N 7.978 129.196 121.223 -0.009 0.000 1.910 31 L HA -0.013 4.327 4.340 0.000 0.000 0.221 31 L C 0.281 177.132 176.870 -0.031 0.000 1.084 31 L CA 2.902 57.728 54.840 -0.023 0.000 0.779 31 L CB -1.809 40.234 42.059 -0.026 0.000 0.888 31 L HN 0.730 nan 8.230 nan 0.000 0.432 32 P HA 0.120 nan 4.420 nan 0.000 0.302 32 P C 0.714 177.958 177.300 -0.093 0.000 1.455 32 P CA 0.041 63.053 63.100 -0.148 0.000 1.200 32 P CB 0.294 31.785 31.700 -0.347 0.000 1.586 33 K N 0.792 121.164 120.400 -0.045 0.000 2.589 33 K HA -0.057 4.263 4.320 0.000 0.000 0.195 33 K C 1.234 177.841 176.600 0.012 0.000 1.040 33 K CA 0.986 57.263 56.287 -0.016 0.000 0.950 33 K CB -0.025 32.468 32.500 -0.011 0.000 0.781 33 K HN 0.223 nan 8.250 nan 0.000 0.486 34 K N -1.397 119.015 120.400 0.019 0.000 2.481 34 K HA 0.049 4.369 4.320 0.000 0.000 0.210 34 K C -0.716 175.954 176.600 0.117 0.000 1.161 34 K CA -0.248 56.074 56.287 0.059 0.000 1.023 34 K CB 0.558 33.084 32.500 0.042 0.000 0.971 34 K HN -0.004 nan 8.250 nan 0.000 0.577 35 Y N 0.638 120.878 120.300 -0.101 0.000 3.234 35 Y HA -0.369 4.181 4.550 -0.000 0.000 0.207 35 Y C -0.695 175.084 175.900 -0.202 0.000 1.316 35 Y CA 0.271 58.273 58.100 -0.165 0.000 1.309 35 Y CB -1.176 37.167 38.460 -0.195 0.000 1.408 35 Y HN 0.196 nan 8.280 nan 0.000 0.544 36 A N -0.372 122.390 122.820 -0.098 0.000 2.435 36 A HA 0.899 5.219 4.320 0.000 0.000 0.296 36 A C 0.135 177.668 177.584 -0.085 0.000 1.147 36 A CA -0.204 51.786 52.037 -0.078 0.000 0.775 36 A CB 1.319 20.318 19.000 -0.001 0.000 1.340 36 A HN 0.804 nan 8.150 nan 0.000 0.427 37 V N -1.795 118.074 119.914 -0.075 0.000 5.707 37 V HA 0.722 4.842 4.120 0.000 0.000 0.154 37 V C 0.944 177.003 176.094 -0.060 0.000 1.079 37 V CA 0.599 62.849 62.300 -0.083 0.000 1.339 37 V CB -0.097 31.666 31.823 -0.100 0.000 2.372 37 V HN 1.073 nan 8.190 nan 0.000 0.319 38 I N -3.419 117.114 120.570 -0.062 0.000 3.794 38 I HA 0.043 4.213 4.170 0.000 0.000 0.243 38 I C 1.089 177.162 176.117 -0.073 0.000 1.026 38 I CA 0.841 62.103 61.300 -0.063 0.000 1.464 38 I CB 0.058 38.028 38.000 -0.051 0.000 2.304 38 I HN 0.492 nan 8.210 nan 0.000 0.468 39 V N 1.135 121.013 119.914 -0.059 0.000 0.686 39 V HA -0.408 3.712 4.120 0.000 0.000 0.092 39 V C 0.195 176.261 176.094 -0.047 0.000 0.856 39 V CA 2.365 64.634 62.300 -0.050 0.000 3.113 39 V CB -1.047 30.746 31.823 -0.049 0.000 0.236 39 V HN 0.703 nan 8.190 nan 0.000 0.173 40 E N 0.382 120.549 120.200 -0.056 0.000 2.904 40 E HA 0.340 4.690 4.350 0.000 0.000 0.162 40 E C 0.362 176.908 176.600 -0.090 0.000 0.909 40 E CA 0.736 57.108 56.400 -0.046 0.000 1.368 40 E CB 0.491 30.192 29.700 0.002 0.000 1.007 40 E HN 0.850 nan 8.360 nan 0.000 0.451 41 G N 0.969 109.628 108.800 -0.236 0.000 3.086 41 G HA2 0.224 4.184 3.960 0.000 0.000 0.159 41 G HA3 0.224 4.184 3.960 0.000 0.000 0.159 41 G C 0.344 174.614 174.900 -1.050 0.000 1.654 41 G CA -0.217 44.455 45.100 -0.714 0.000 1.078 41 G HN 0.005 nan 8.290 nan 0.000 0.558 42 V N 1.765 120.988 119.914 -1.151 0.000 3.036 42 V HA -0.129 3.991 4.120 0.000 0.000 0.283 42 V C 0.801 176.724 176.094 -0.285 0.000 1.064 42 V CA 1.033 62.975 62.300 -0.597 0.000 1.222 42 V CB -0.692 30.983 31.823 -0.245 0.000 0.785 42 V HN 0.600 nan 8.190 nan 0.000 0.433 43 N N 2.598 121.223 118.700 -0.124 0.000 2.210 43 N HA 0.264 5.004 4.740 0.000 0.000 0.203 43 N C 0.433 175.959 175.510 0.026 0.000 1.175 43 N CA -0.275 52.760 53.050 -0.025 0.000 0.894 43 N CB 0.075 38.582 38.487 0.033 0.000 1.041 43 N HN 0.705 nan 8.380 nan 0.000 0.506 44 I N 0.766 121.366 120.570 0.050 0.000 3.316 44 I HA -0.257 3.913 4.170 0.000 0.000 0.349 44 I C 0.330 176.478 176.117 0.051 0.000 1.127 44 I CA 0.589 61.925 61.300 0.059 0.000 1.521 44 I CB -0.148 37.884 38.000 0.053 0.000 1.243 44 I HN -0.274 nan 8.210 nan 0.000 0.506 45 V N 5.587 125.548 119.914 0.077 0.000 2.919 45 V HA 0.437 4.557 4.120 0.000 0.000 0.316 45 V C 0.511 176.655 176.094 0.082 0.000 1.077 45 V CA -0.492 61.851 62.300 0.072 0.000 0.977 45 V CB 1.860 33.747 31.823 0.107 0.000 1.039 45 V HN 0.982 nan 8.190 nan 0.000 0.441 46 K N 2.036 122.417 120.400 -0.032 0.000 2.557 46 K HA 0.461 4.781 4.320 0.000 0.000 0.246 46 K C 0.337 176.816 176.600 -0.202 0.000 1.206 46 K CA -0.163 56.092 56.287 -0.054 0.000 0.820 46 K CB 0.361 32.825 32.500 -0.061 0.000 1.588 46 K HN 0.457 nan 8.250 nan 0.000 0.409 47 K N -0.199 119.931 120.400 -0.451 0.000 2.541 47 K HA 0.250 4.570 4.320 0.000 0.000 0.151 47 K C -0.616 175.751 176.600 -0.389 0.000 1.459 47 K CA 0.145 56.128 56.287 -0.507 0.000 1.096 47 K CB 0.241 32.690 32.500 -0.084 0.000 1.331 47 K HN 0.269 nan 8.250 nan 0.000 0.480 48 A N 1.674 124.267 122.820 -0.377 0.000 2.498 48 A HA 0.106 4.426 4.320 0.000 0.000 0.287 48 A C 1.080 178.580 177.584 -0.139 0.000 1.000 48 A CA 0.903 52.815 52.037 -0.208 0.000 1.036 48 A CB -0.459 18.432 19.000 -0.181 0.000 0.842 48 A HN 0.269 nan 8.150 nan 0.000 0.474 49 V N 2.555 122.410 119.914 -0.099 0.000 3.480 49 V HA 0.192 4.312 4.120 0.000 0.000 0.263 49 V C 1.062 177.104 176.094 -0.087 0.000 1.442 49 V CA 0.465 62.719 62.300 -0.077 0.000 1.053 49 V CB -1.104 30.690 31.823 -0.050 0.000 0.846 49 V HN 1.097 nan 8.190 nan 0.000 0.440 50 R N -0.311 120.142 120.500 -0.078 0.000 3.995 50 R HA -0.199 4.141 4.340 0.000 0.000 0.396 50 R C 0.970 177.232 176.300 -0.063 0.000 0.241 50 R CA 0.991 57.048 56.100 -0.071 0.000 1.272 50 R CB -1.438 28.814 30.300 -0.081 0.000 1.078 50 R HN 0.132 nan 8.270 nan 0.000 0.526 51 V N 0.187 120.063 119.914 -0.062 0.000 2.951 51 V HA -0.010 4.110 4.120 0.000 0.000 0.255 51 V C 0.604 176.662 176.094 -0.059 0.000 1.088 51 V CA 1.677 63.946 62.300 -0.051 0.000 1.109 51 V CB -0.185 31.613 31.823 -0.041 0.000 0.724 51 V HN 0.645 nan 8.190 nan 0.000 0.471 52 S N -1.463 114.185 115.700 -0.086 0.000 2.592 52 S HA 0.428 4.898 4.470 0.000 0.000 0.275 52 S C -2.909 171.601 174.600 -0.150 0.000 1.169 52 S CA -0.966 57.175 58.200 -0.097 0.000 0.958 52 S CB 1.720 64.868 63.200 -0.086 0.000 1.095 52 S HN 0.051 nan 8.310 nan 0.000 0.471 53 P HA 0.088 nan 4.420 nan 0.000 0.279 53 P C 0.142 177.317 177.300 -0.208 0.000 1.451 53 P CA -0.081 62.930 63.100 -0.148 0.000 0.783 53 P CB -0.275 31.377 31.700 -0.080 0.000 1.490 54 K N 1.704 121.937 120.400 -0.278 0.000 2.611 54 K HA -0.142 4.178 4.320 0.000 0.000 0.280 54 K C -0.246 175.978 176.600 -0.626 0.000 0.964 54 K CA 0.057 56.136 56.287 -0.348 0.000 1.029 54 K CB -0.323 31.955 32.500 -0.370 0.000 0.862 54 K HN 0.229 nan 8.250 nan 0.000 0.501 55 Y N 0.800 121.099 120.300 -0.002 0.000 2.663 55 Y HA -0.296 4.254 4.550 -0.000 0.000 0.126 55 Y C -1.893 174.007 175.900 0.000 0.000 1.742 55 Y CA -0.655 57.445 58.100 -0.001 0.000 1.283 55 Y CB -1.871 36.588 38.460 -0.002 0.000 1.915 55 Y HN 0.767 nan 8.280 nan 0.000 0.282 56 P HA -0.343 nan 4.420 nan 0.000 0.253 56 P C 0.940 178.238 177.300 -0.004 0.000 0.953 56 P CA 2.297 65.413 63.100 0.027 0.000 1.112 56 P CB 0.190 31.921 31.700 0.052 0.000 0.750 57 Q N -0.661 119.151 119.800 0.019 0.000 2.441 57 Q HA 0.314 4.654 4.340 0.000 0.000 0.598 57 Q C 1.559 177.557 176.000 -0.004 0.000 1.053 57 Q CA 1.103 56.910 55.803 0.008 0.000 0.613 57 Q CB -0.731 28.029 28.738 0.036 0.000 4.283 57 Q HN 0.602 nan 8.270 nan 0.000 0.280 58 G N -1.489 107.314 108.800 0.004 0.000 3.038 58 G HA2 0.499 4.459 3.960 0.000 0.000 0.168 58 G HA3 0.499 4.459 3.960 0.000 0.000 0.168 58 G C -0.623 174.284 174.900 0.011 0.000 1.559 58 G CA 0.324 45.422 45.100 -0.002 0.000 0.990 58 G HN 0.728 nan 8.290 nan 0.000 0.765 59 G N -1.349 107.433 108.800 -0.030 0.000 2.489 59 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 59 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 59 G C -2.159 172.713 174.900 -0.047 0.000 1.487 59 G CA -0.607 44.501 45.100 0.014 0.000 0.795 59 G HN 0.424 nan 8.290 nan 0.000 0.513 60 F N 1.195 121.154 119.950 0.015 0.000 2.449 60 F HA 0.519 5.046 4.527 0.000 0.000 0.329 60 F C 0.544 176.353 175.800 0.014 0.000 1.245 60 F CA -0.244 57.764 58.000 0.013 0.000 1.193 60 F CB 0.913 39.920 39.000 0.012 0.000 1.425 60 F HN 0.214 nan 8.300 nan 0.000 0.544 61 I N -0.589 120.056 120.570 0.124 0.000 4.661 61 I HA 0.060 4.230 4.170 0.000 0.000 0.372 61 I C 0.998 177.141 176.117 0.044 0.000 1.209 61 I CA 0.041 61.396 61.300 0.092 0.000 1.313 61 I CB -0.229 37.812 38.000 0.069 0.000 1.949 61 I HN 0.035 nan 8.210 nan 0.000 0.651 62 E N 2.165 122.365 120.200 -0.001 0.000 3.752 62 E HA -0.215 4.135 4.350 0.000 0.000 0.454 62 E C 0.463 177.056 176.600 -0.011 0.000 1.582 62 E CA 1.505 57.885 56.400 -0.033 0.000 2.202 62 E CB -0.148 29.507 29.700 -0.075 0.000 1.364 62 E HN 0.325 nan 8.360 nan 0.000 0.373 63 K N -0.858 119.533 120.400 -0.014 0.000 2.318 63 K HA 0.421 4.741 4.320 0.000 0.000 0.265 63 K C -1.034 175.555 176.600 -0.019 0.000 1.055 63 K CA -0.755 55.522 56.287 -0.015 0.000 0.896 63 K CB 1.417 33.905 32.500 -0.021 0.000 1.479 63 K HN 0.112 nan 8.250 nan 0.000 0.449 64 E N 0.214 120.395 120.200 -0.031 0.000 2.250 64 E HA 0.550 4.900 4.350 0.000 0.000 0.269 64 E C -1.211 175.356 176.600 -0.054 0.000 1.018 64 E CA -0.778 55.590 56.400 -0.053 0.000 0.873 64 E CB 1.525 31.187 29.700 -0.064 0.000 1.134 64 E HN 0.501 nan 8.360 nan 0.000 0.403 65 A N 3.070 125.845 122.820 -0.075 0.000 2.285 65 A HA 0.477 4.797 4.320 0.000 0.000 0.310 65 A C -1.880 175.674 177.584 -0.051 0.000 1.266 65 A CA -1.573 50.432 52.037 -0.053 0.000 0.832 65 A CB 0.313 19.288 19.000 -0.042 0.000 1.163 65 A HN 0.436 nan 8.150 nan 0.000 0.499 66 P HA -0.281 nan 4.420 nan 0.000 0.231 66 P C 0.328 177.618 177.300 -0.017 0.000 0.982 66 P CA 2.071 65.160 63.100 -0.017 0.000 1.072 66 P CB -0.286 31.418 31.700 0.006 0.000 0.706 67 L N -3.526 117.701 121.223 0.006 0.000 2.492 67 L HA -0.163 4.177 4.340 0.000 0.000 0.539 67 L C 0.026 176.940 176.870 0.074 0.000 1.002 67 L CA 0.537 55.394 54.840 0.028 0.000 1.255 67 L CB -1.527 40.518 42.059 -0.024 0.000 1.655 67 L HN 0.419 nan 8.230 nan 0.000 0.843 68 H N 5.235 124.337 119.070 0.054 0.000 3.004 68 H HA 0.255 4.811 4.556 -0.000 0.000 0.316 68 H C 1.344 176.745 175.328 0.121 0.000 1.014 68 H CA 0.683 56.801 56.048 0.117 0.000 1.454 68 H CB 1.174 31.013 29.762 0.128 0.000 1.472 68 H HN 0.836 nan 8.280 nan 0.000 0.571 69 A N 3.789 126.456 122.820 -0.255 0.000 2.084 69 A HA -0.226 4.094 4.320 0.000 0.000 0.221 69 A C 2.499 180.079 177.584 -0.006 0.000 1.161 69 A CA 1.869 53.757 52.037 -0.249 0.000 0.653 69 A CB -0.527 18.060 19.000 -0.688 0.000 0.802 69 A HN 0.743 nan 8.150 nan 0.000 0.457 70 S N -0.979 114.894 115.700 0.288 0.000 2.481 70 S HA -0.044 4.426 4.470 0.000 0.000 0.231 70 S C 1.700 176.429 174.600 0.214 0.000 0.996 70 S CA 1.301 59.717 58.200 0.359 0.000 0.942 70 S CB -0.255 63.248 63.200 0.505 0.000 0.768 70 S HN 0.605 nan 8.310 nan 0.000 0.520 71 K N 0.825 121.340 120.400 0.193 0.000 2.400 71 K HA 0.142 4.462 4.320 0.000 0.000 0.194 71 K C 0.604 177.245 176.600 0.068 0.000 1.033 71 K CA 0.457 56.819 56.287 0.125 0.000 1.021 71 K CB 0.452 33.029 32.500 0.130 0.000 0.808 71 K HN 0.511 nan 8.250 nan 0.000 0.505 72 V N -0.675 119.260 119.914 0.035 0.000 2.997 72 V HA 0.476 4.596 4.120 0.000 0.000 0.311 72 V C -0.372 175.720 176.094 -0.003 0.000 1.066 72 V CA -1.015 61.287 62.300 0.003 0.000 1.039 72 V CB 1.410 33.212 31.823 -0.035 0.000 1.081 72 V HN 0.052 nan 8.190 nan 0.000 0.467 73 R N 1.704 122.198 120.500 -0.009 0.000 2.548 73 R HA 0.523 4.863 4.340 0.000 0.000 0.280 73 R C -3.000 173.289 176.300 -0.019 0.000 1.061 73 R CA -1.526 54.568 56.100 -0.011 0.000 0.915 73 R CB 2.666 32.969 30.300 0.006 0.000 1.210 73 R HN 0.599 nan 8.270 nan 0.000 0.442 74 P HA 0.423 nan 4.420 nan 0.000 0.279 74 P C -0.908 176.382 177.300 -0.017 0.000 1.276 74 P CA -0.400 62.682 63.100 -0.029 0.000 0.801 74 P CB 1.053 32.731 31.700 -0.037 0.000 1.127 75 I N -1.371 119.190 120.570 -0.015 0.000 2.984 75 I HA 0.528 4.698 4.170 0.000 0.000 0.303 75 I C -1.833 174.278 176.117 -0.009 0.000 1.381 75 I CA -0.896 60.399 61.300 -0.009 0.000 0.988 75 I CB 1.587 39.584 38.000 -0.005 0.000 1.307 75 I HN 0.594 nan 8.210 nan 0.000 0.460 76 C N 5.053 124.350 119.300 -0.006 0.000 3.289 76 C HA 0.507 4.967 4.460 0.000 0.000 0.354 76 C C -2.661 172.326 174.990 -0.004 0.000 1.201 76 C CA -0.518 58.496 59.018 -0.006 0.000 1.199 76 C CB 2.006 29.742 27.740 -0.007 0.000 1.511 76 C HN 0.768 nan 8.230 nan 0.000 0.506 77 P HA 0.008 nan 4.420 nan 0.000 0.021 77 P C -0.057 177.242 177.300 -0.002 0.000 0.493 77 P CA 2.290 65.388 63.100 -0.003 0.000 1.034 77 P CB -0.627 31.071 31.700 -0.004 0.000 1.880 78 A N -0.847 121.972 122.820 -0.001 0.000 3.117 78 A HA 0.386 4.706 4.320 0.000 0.000 0.249 78 A C -0.968 176.616 177.584 0.000 0.000 1.021 78 A CA 0.115 52.152 52.037 -0.000 0.000 0.550 78 A CB -0.297 18.703 19.000 0.000 0.000 1.701 78 A HN 0.526 nan 8.150 nan 0.000 0.846 79 C N -1.623 117.678 119.300 0.002 0.000 3.285 79 C HA 0.776 5.236 4.460 0.000 0.000 0.320 79 C C 1.902 176.894 174.990 0.003 0.000 1.411 79 C CA 1.109 60.128 59.018 0.003 0.000 1.429 79 C CB 0.791 28.533 27.740 0.004 0.000 1.812 79 C HN 2.988 nan 8.230 nan 0.000 0.454 80 G N 1.492 110.295 108.800 0.004 0.000 2.651 80 G HA2 -0.232 3.728 3.960 0.000 0.000 0.387 80 G HA3 -0.232 3.728 3.960 0.000 0.000 0.387 80 G C 0.054 174.956 174.900 0.003 0.000 1.291 80 G CA 1.455 46.558 45.100 0.005 0.000 0.958 80 G HN 1.840 nan 8.290 nan 0.000 0.549 81 K N -1.152 119.251 120.400 0.006 0.000 5.472 81 K HA -0.073 4.247 4.320 0.000 0.000 0.892 81 K C -2.616 173.987 176.600 0.005 0.000 1.918 81 K CA 0.560 56.850 56.287 0.005 0.000 1.518 81 K CB -0.537 31.965 32.500 0.003 0.000 2.620 81 K HN 0.543 nan 8.250 nan 0.000 0.228 82 P HA -0.008 nan 4.420 nan 0.000 0.268 82 P C -0.435 176.870 177.300 0.008 0.000 1.208 82 P CA -0.083 63.023 63.100 0.011 0.000 0.777 82 P CB 0.565 32.275 31.700 0.016 0.000 0.875 83 T N 2.721 117.280 114.554 0.007 0.000 2.907 83 T HA 0.282 4.632 4.350 0.000 0.000 0.298 83 T C 0.663 175.369 174.700 0.011 0.000 1.017 83 T CA -0.121 61.982 62.100 0.005 0.000 1.118 83 T CB 0.890 69.759 68.868 0.001 0.000 0.948 83 T HN 0.311 nan 8.240 nan 0.000 0.531 84 R N 1.037 121.543 120.500 0.010 0.000 3.310 84 R HA 0.883 5.223 4.340 0.000 0.000 0.214 84 R C -1.225 175.083 176.300 0.013 0.000 1.680 84 R CA -0.761 55.346 56.100 0.013 0.000 0.927 84 R CB 0.803 31.110 30.300 0.012 0.000 2.186 84 R HN 0.388 nan 8.270 nan 0.000 0.538 85 V N 0.488 120.411 119.914 0.015 0.000 2.871 85 V HA 0.324 4.444 4.120 0.000 0.000 0.283 85 V C -1.316 174.790 176.094 0.021 0.000 1.422 85 V CA -0.599 61.711 62.300 0.017 0.000 0.943 85 V CB 1.972 33.806 31.823 0.019 0.000 1.125 85 V HN 0.571 nan 8.190 nan 0.000 0.440 86 R N 2.540 123.055 120.500 0.024 0.000 2.905 86 R HA 0.577 4.917 4.340 0.000 0.000 0.260 86 R C 0.545 176.869 176.300 0.041 0.000 1.086 86 R CA -0.213 55.906 56.100 0.032 0.000 0.978 86 R CB 2.284 32.601 30.300 0.029 0.000 1.215 86 R HN 0.807 nan 8.270 nan 0.000 0.480 87 K N 0.293 120.729 120.400 0.060 0.000 2.240 87 K HA 0.185 4.505 4.320 0.000 0.000 0.202 87 K C 0.308 176.968 176.600 0.101 0.000 1.053 87 K CA 0.288 56.620 56.287 0.076 0.000 0.973 87 K CB 0.326 32.882 32.500 0.094 0.000 0.924 87 K HN 0.462 nan 8.250 nan 0.000 0.477 88 K N -1.532 118.944 120.400 0.127 0.000 3.587 88 K HA -0.195 4.125 4.320 0.000 0.000 0.294 88 K C -0.505 176.252 176.600 0.263 0.000 1.279 88 K CA 1.013 57.377 56.287 0.129 0.000 1.004 88 K CB -1.558 30.988 32.500 0.078 0.000 1.276 88 K HN 0.379 nan 8.250 nan 0.000 0.459 89 F N -2.061 117.889 119.950 0.001 0.000 2.737 89 F HA -0.247 4.280 4.527 0.000 0.000 0.288 89 F C 0.634 176.434 175.800 0.001 0.000 0.708 89 F CA 1.565 59.566 58.000 0.001 0.000 1.483 89 F CB -1.409 37.592 39.000 0.001 0.000 1.745 89 F HN 0.241 nan 8.300 nan 0.000 0.354 90 L N -6.019 115.262 121.223 0.096 0.000 3.488 90 L HA 0.290 4.630 4.340 0.000 0.000 0.396 90 L C 0.527 177.416 176.870 0.032 0.000 1.003 90 L CA -0.146 54.718 54.840 0.040 0.000 1.799 90 L CB -0.325 41.767 42.059 0.054 0.000 2.581 90 L HN -0.144 nan 8.230 nan 0.000 0.537 91 E N 1.203 121.431 120.200 0.047 0.000 2.604 91 E HA 0.554 4.904 4.350 0.000 0.000 0.201 91 E C -1.086 175.533 176.600 0.032 0.000 0.728 91 E CA -0.545 55.875 56.400 0.034 0.000 1.030 91 E CB 0.941 30.661 29.700 0.033 0.000 1.759 91 E HN 0.188 nan 8.360 nan 0.000 0.377 92 N N -0.321 118.395 118.700 0.027 0.000 2.697 92 N HA 0.349 5.089 4.740 0.000 0.000 0.271 92 N C -1.575 173.946 175.510 0.020 0.000 1.149 92 N CA -0.152 52.912 53.050 0.024 0.000 0.939 92 N CB 1.427 39.926 38.487 0.020 0.000 1.534 92 N HN 0.458 nan 8.380 nan 0.000 0.556 93 G N 1.875 110.686 108.800 0.020 0.000 2.571 93 G HA2 0.477 4.437 3.960 0.000 0.000 0.304 93 G HA3 0.477 4.437 3.960 0.000 0.000 0.304 93 G C -0.910 173.997 174.900 0.012 0.000 1.314 93 G CA -0.721 44.387 45.100 0.014 0.000 0.975 93 G HN 0.447 nan 8.290 nan 0.000 0.485 94 K N 1.220 121.625 120.400 0.007 0.000 2.355 94 K HA 0.344 4.664 4.320 0.000 0.000 0.270 94 K C -0.077 176.525 176.600 0.004 0.000 1.003 94 K CA 0.118 56.409 56.287 0.005 0.000 0.957 94 K CB 1.044 33.543 32.500 -0.000 0.000 0.939 94 K HN 0.315 nan 8.250 nan 0.000 0.482 95 K N 1.501 121.904 120.400 0.005 0.000 2.395 95 K HA 0.432 4.752 4.320 0.000 0.000 0.245 95 K C 0.029 176.630 176.600 0.002 0.000 1.017 95 K CA -0.977 55.312 56.287 0.003 0.000 0.852 95 K CB 1.387 33.890 32.500 0.005 0.000 1.311 95 K HN 0.344 nan 8.250 nan 0.000 0.452 96 I N 1.441 122.011 120.570 0.001 0.000 3.138 96 I HA 0.066 4.236 4.170 0.000 0.000 0.288 96 I C 0.775 176.894 176.117 0.004 0.000 1.148 96 I CA -0.216 61.084 61.300 0.001 0.000 1.315 96 I CB 0.381 38.381 38.000 -0.000 0.000 1.426 96 I HN 0.578 nan 8.210 nan 0.000 0.615 97 R N 2.706 123.209 120.500 0.004 0.000 2.288 97 R HA 0.284 4.624 4.340 0.000 0.000 0.330 97 R C -0.726 175.576 176.300 0.004 0.000 1.069 97 R CA -0.286 55.818 56.100 0.005 0.000 0.941 97 R CB 0.016 30.320 30.300 0.007 0.000 0.998 97 R HN 0.342 nan 8.270 nan 0.000 0.452 98 V N 4.600 124.516 119.914 0.004 0.000 5.239 98 V HA -0.322 3.798 4.120 0.000 0.000 0.368 98 V C 0.756 176.850 176.094 0.001 0.000 0.692 98 V CA 1.572 63.874 62.300 0.002 0.000 1.396 98 V CB -1.091 30.734 31.823 0.002 0.000 1.652 98 V HN 1.215 nan 8.190 nan 0.000 0.463 99 C N 2.899 122.199 119.300 -0.000 0.000 6.103 99 C HA 0.273 4.733 4.460 0.000 0.000 0.208 99 C C 1.073 176.062 174.990 -0.002 0.000 1.077 99 C CA 0.164 59.181 59.018 -0.001 0.000 1.085 99 C CB -1.760 25.980 27.740 -0.001 0.000 2.251 99 C HN 2.537 nan 8.230 nan 0.000 0.692 100 A N 1.813 124.632 122.820 -0.002 0.000 2.639 100 A HA 0.402 4.722 4.320 0.000 0.000 0.229 100 A C 0.312 177.894 177.584 -0.003 0.000 1.062 100 A CA 2.189 54.225 52.037 -0.001 0.000 0.761 100 A CB 0.074 19.074 19.000 -0.001 0.000 0.988 100 A HN 1.795 nan 8.150 nan 0.000 0.510 101 K N -0.876 119.523 120.400 -0.003 0.000 3.518 101 K HA 0.396 4.716 4.320 0.000 0.000 0.460 101 K C -1.100 175.498 176.600 -0.004 0.000 1.259 101 K CA -0.129 56.156 56.287 -0.004 0.000 0.994 101 K CB -0.668 31.829 32.500 -0.006 0.000 1.161 101 K HN 2.466 nan 8.250 nan 0.000 0.446 102 C N 0.000 119.298 119.300 -0.003 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568