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 1tef_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGDDG SLAFLPGDFS VASGEEIVFc NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGEcY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.945 176.094 -0.249 0.000 1.182 1 V CA 0.000 62.200 62.300 -0.166 0.000 1.235 1 V CB 0.000 31.724 31.823 -0.165 0.000 1.184 2 E N 3.131 123.184 120.200 -0.246 0.000 2.183 2 E HA 0.773 5.130 4.350 0.011 0.000 0.271 2 E C -1.730 174.675 176.600 -0.326 0.000 0.919 2 E CA -0.605 55.638 56.400 -0.261 0.000 0.781 2 E CB 2.157 31.766 29.700 -0.153 0.000 1.140 2 E HN 0.595 nan 8.360 nan 0.000 0.402 3 V N 5.492 125.195 119.914 -0.353 0.000 2.487 3 V HA 0.330 4.457 4.120 0.011 0.000 0.298 3 V C -0.143 175.932 176.094 -0.031 0.000 1.028 3 V CA -0.770 61.365 62.300 -0.275 0.000 0.860 3 V CB 1.455 33.012 31.823 -0.442 0.000 0.991 3 V HN 0.673 nan 8.190 nan 0.000 0.427 4 L N 5.237 126.469 121.223 0.015 0.000 2.334 4 L HA 0.540 4.886 4.340 0.011 0.000 0.277 4 L C -0.532 176.370 176.870 0.054 0.000 1.075 4 L CA -0.506 54.362 54.840 0.046 0.000 0.804 4 L CB 1.202 43.275 42.059 0.023 0.000 1.174 4 L HN 0.419 nan 8.230 nan 0.000 0.438 5 L N 3.003 124.227 121.223 0.003 0.000 2.262 5 L HA 0.616 4.962 4.340 0.011 0.000 0.288 5 L C 0.432 177.183 176.870 -0.199 0.000 1.035 5 L CA -0.465 54.225 54.840 -0.250 0.000 0.820 5 L CB 0.982 42.865 42.059 -0.293 0.000 1.204 5 L HN 0.869 nan 8.230 nan 0.000 0.424 6 G N 2.036 110.692 108.800 -0.240 0.000 3.019 6 G HA2 -0.001 3.966 3.960 0.011 0.000 0.686 6 G HA3 -0.001 3.966 3.960 0.011 0.000 0.686 6 G C -0.144 174.756 174.900 0.001 0.000 1.056 6 G CA -0.558 44.505 45.100 -0.062 0.000 0.774 6 G HN 0.905 nan 8.290 nan 0.000 0.583 7 G N 0.139 108.933 108.800 -0.010 0.000 2.425 7 G HA2 0.538 4.504 3.960 0.011 0.000 0.302 7 G HA3 0.538 4.504 3.960 0.011 0.000 0.302 7 G C 0.699 175.602 174.900 0.004 0.000 1.159 7 G CA 0.236 45.338 45.100 0.002 0.000 0.865 7 G HN 0.583 nan 8.290 nan 0.000 0.515 8 D N 0.431 120.837 120.400 0.010 0.000 2.263 8 D HA -0.121 4.525 4.640 0.011 0.000 0.208 8 D C 1.698 177.994 176.300 -0.006 0.000 0.971 8 D CA 1.192 55.196 54.000 0.006 0.000 0.867 8 D CB 0.202 41.009 40.800 0.011 0.000 0.929 8 D HN 0.616 nan 8.370 nan 0.000 0.492 9 D N -0.779 119.617 120.400 -0.008 0.000 2.349 9 D HA 0.058 4.704 4.640 0.011 0.000 0.224 9 D C 1.522 177.808 176.300 -0.023 0.000 1.029 9 D CA 0.751 54.743 54.000 -0.013 0.000 0.879 9 D CB -0.112 40.684 40.800 -0.007 0.000 0.906 9 D HN 0.202 nan 8.370 nan 0.000 0.528 10 G N 0.379 109.160 108.800 -0.031 0.000 2.175 10 G HA2 -0.281 3.685 3.960 0.011 0.000 0.244 10 G HA3 -0.281 3.685 3.960 0.011 0.000 0.244 10 G C 0.332 175.198 174.900 -0.057 0.000 0.982 10 G CA 0.289 45.359 45.100 -0.049 0.000 0.641 10 G HN 0.798 nan 8.290 nan 0.000 0.527 11 S N -0.060 115.614 115.700 -0.042 0.000 2.549 11 S HA 0.547 5.023 4.470 0.011 0.000 0.283 11 S C 0.441 174.995 174.600 -0.076 0.000 1.320 11 S CA -0.362 57.811 58.200 -0.046 0.000 1.058 11 S CB 1.369 64.556 63.200 -0.022 0.000 0.882 11 S HN 0.660 nan 8.310 nan 0.000 0.498 12 L N 3.014 124.175 121.223 -0.103 0.000 2.389 12 L HA 0.576 4.923 4.340 0.011 0.000 0.265 12 L C 0.428 177.233 176.870 -0.109 0.000 1.167 12 L CA -0.064 54.682 54.840 -0.157 0.000 1.045 12 L CB -0.512 41.396 42.059 -0.252 0.000 1.351 12 L HN 0.922 nan 8.230 nan 0.000 0.419 13 A N 1.767 124.504 122.820 -0.138 0.000 2.515 13 A HA 0.775 5.101 4.320 0.011 0.000 0.298 13 A C -1.066 176.446 177.584 -0.121 0.000 1.059 13 A CA -0.500 51.504 52.037 -0.056 0.000 0.698 13 A CB 0.900 19.913 19.000 0.022 0.000 1.289 13 A HN 0.243 nan 8.150 nan 0.000 0.404 14 F N 0.782 120.789 119.950 0.095 0.000 2.427 14 F HA 0.526 5.064 4.527 0.018 0.000 0.352 14 F C 0.181 176.061 175.800 0.134 0.000 1.100 14 F CA 0.115 58.219 58.000 0.174 0.000 1.191 14 F CB 1.131 40.358 39.000 0.380 0.000 1.128 14 F HN 0.281 nan 8.300 nan 0.000 0.533 15 L N 6.277 127.644 121.223 0.240 0.000 2.388 15 L HA 0.388 4.734 4.340 0.011 0.000 0.267 15 L C -2.347 174.539 176.870 0.027 0.000 0.995 15 L CA -1.962 52.948 54.840 0.117 0.000 0.864 15 L CB 1.473 43.568 42.059 0.060 0.000 1.216 15 L HN 0.367 nan 8.230 nan 0.000 0.430 16 P HA 0.170 nan 4.420 nan 0.000 0.276 16 P C 0.375 177.864 177.300 0.315 0.000 1.252 16 P CA -0.314 62.851 63.100 0.109 0.000 0.802 16 P CB 1.861 33.606 31.700 0.076 0.000 1.035 17 G N -0.291 108.716 108.800 0.345 0.000 2.719 17 G HA2 0.012 3.979 3.960 0.011 0.000 0.211 17 G HA3 0.012 3.979 3.960 0.011 0.000 0.211 17 G C 0.017 175.106 174.900 0.316 0.000 1.140 17 G CA 0.329 45.650 45.100 0.368 0.000 0.790 17 G HN 0.552 nan 8.290 nan 0.000 0.529 18 D N -0.265 120.334 120.400 0.331 0.000 2.686 18 D HA 0.484 5.130 4.640 0.011 0.000 0.249 18 D C -1.069 175.405 176.300 0.289 0.000 1.260 18 D CA -0.641 53.463 54.000 0.174 0.000 0.910 18 D CB 1.441 42.289 40.800 0.081 0.000 1.323 18 D HN 0.071 nan 8.370 nan 0.000 0.561 19 F N -0.084 119.922 119.950 0.092 0.000 2.789 19 F HA 0.728 5.271 4.527 0.027 0.000 0.319 19 F C -1.250 174.592 175.800 0.071 0.000 1.168 19 F CA -0.960 57.081 58.000 0.069 0.000 0.934 19 F CB 1.028 40.063 39.000 0.057 0.000 1.375 19 F HN -0.001 nan 8.300 nan 0.000 0.480 20 S N 0.561 116.384 115.700 0.205 0.000 2.542 20 S HA 0.855 5.331 4.470 0.011 0.000 0.293 20 S C -0.960 173.740 174.600 0.166 0.000 1.089 20 S CA -0.453 57.804 58.200 0.094 0.000 0.961 20 S CB 1.954 65.197 63.200 0.071 0.000 1.062 20 S HN 1.277 nan 8.310 nan 0.000 0.483 21 V N -0.824 119.144 119.914 0.090 0.000 3.078 21 V HA 1.021 5.148 4.120 0.011 0.000 0.311 21 V C -0.252 175.859 176.094 0.030 0.000 1.138 21 V CA -1.332 61.010 62.300 0.070 0.000 1.007 21 V CB 1.218 33.082 31.823 0.068 0.000 1.045 21 V HN 1.034 nan 8.190 nan 0.000 0.432 22 A N 1.444 124.274 122.820 0.017 0.000 2.340 22 A HA 0.661 4.987 4.320 0.011 0.000 0.268 22 A C 0.643 178.224 177.584 -0.004 0.000 1.100 22 A CA 0.380 52.422 52.037 0.009 0.000 0.803 22 A CB 0.601 19.604 19.000 0.005 0.000 1.043 22 A HN 1.783 nan 8.150 nan 0.000 0.488 23 S N 0.776 116.476 115.700 0.001 0.000 2.702 23 S HA 0.319 4.795 4.470 0.011 0.000 0.314 23 S C 1.529 176.119 174.600 -0.018 0.000 1.244 23 S CA 1.489 59.686 58.200 -0.006 0.000 1.058 23 S CB -0.545 62.660 63.200 0.008 0.000 0.783 23 S HN 2.502 nan 8.310 nan 0.000 0.503 24 G N 3.123 111.904 108.800 -0.033 0.000 2.179 24 G HA2 -0.260 3.707 3.960 0.011 0.000 0.260 24 G HA3 -0.260 3.707 3.960 0.011 0.000 0.260 24 G C -0.077 174.798 174.900 -0.042 0.000 0.977 24 G CA 0.425 45.503 45.100 -0.036 0.000 0.641 24 G HN 0.850 nan 8.290 nan 0.000 0.533 25 E N 1.480 121.655 120.200 -0.041 0.000 2.200 25 E HA 0.440 4.797 4.350 0.011 0.000 0.283 25 E C 0.948 177.512 176.600 -0.059 0.000 1.015 25 E CA -0.334 56.041 56.400 -0.041 0.000 0.819 25 E CB 0.318 30.003 29.700 -0.024 0.000 1.081 25 E HN 0.609 nan 8.360 nan 0.000 0.397 26 E N 4.050 124.208 120.200 -0.070 0.000 2.418 26 E HA 0.136 4.492 4.350 0.011 0.000 0.261 26 E C -0.463 176.068 176.600 -0.116 0.000 1.070 26 E CA -0.091 56.252 56.400 -0.095 0.000 0.931 26 E CB 0.726 30.367 29.700 -0.099 0.000 0.954 26 E HN 0.382 nan 8.360 nan 0.000 0.439 27 I N 1.933 122.412 120.570 -0.152 0.000 2.436 27 I HA 0.243 4.419 4.170 0.011 0.000 0.289 27 I C -0.997 174.924 176.117 -0.326 0.000 1.010 27 I CA -1.279 59.856 61.300 -0.275 0.000 1.098 27 I CB 2.066 39.883 38.000 -0.306 0.000 1.266 27 I HN 0.348 nan 8.210 nan 0.000 0.434 28 V N 6.587 126.281 119.914 -0.366 0.000 2.350 28 V HA 0.363 4.489 4.120 0.011 0.000 0.285 28 V C -0.656 175.293 176.094 -0.241 0.000 1.014 28 V CA -0.479 61.688 62.300 -0.221 0.000 0.831 28 V CB 1.046 32.787 31.823 -0.137 0.000 1.000 28 V HN 0.391 nan 8.190 nan 0.000 0.433 29 F N 3.517 123.467 119.950 0.001 0.000 2.350 29 F HA 0.442 4.972 4.527 0.006 0.000 0.365 29 F C 0.557 176.396 175.800 0.065 0.000 1.122 29 F CA -0.264 57.776 58.000 0.067 0.000 1.139 29 F CB 0.817 39.918 39.000 0.168 0.000 1.220 29 F HN 0.355 nan 8.300 nan 0.000 0.499 30 c N 3.373 122.076 118.600 0.171 0.000 2.382 30 c HA 0.353 4.930 4.570 0.011 0.000 0.327 30 c C 0.291 174.442 174.090 0.101 0.000 1.250 30 c CA -1.301 55.090 56.329 0.103 0.000 1.707 30 c CB 0.662 43.195 42.510 0.038 0.000 2.272 30 c HN 0.621 nan 8.230 nan 0.000 0.506 31 N N 2.276 121.023 118.700 0.078 0.000 2.412 31 N HA -0.008 4.738 4.740 0.011 0.000 0.258 31 N C 0.543 176.134 175.510 0.136 0.000 1.236 31 N CA 0.595 53.712 53.050 0.112 0.000 0.882 31 N CB 0.415 38.812 38.487 -0.150 0.000 1.066 31 N HN 0.826 nan 8.380 nan 0.000 0.465 32 N N 1.212 120.062 118.700 0.250 0.000 2.594 32 N HA 0.306 5.052 4.740 0.011 0.000 0.237 32 N C -1.036 174.667 175.510 0.322 0.000 1.057 32 N CA 0.265 53.444 53.050 0.214 0.000 0.883 32 N CB 0.573 39.129 38.487 0.115 0.000 1.538 32 N HN 0.524 nan 8.380 nan 0.000 0.451 33 A N -2.057 120.968 122.820 0.342 0.000 2.610 33 A HA 0.577 4.904 4.320 0.011 0.000 0.291 33 A C 0.418 178.087 177.584 0.143 0.000 1.086 33 A CA -0.222 51.908 52.037 0.154 0.000 0.677 33 A CB 0.531 19.559 19.000 0.047 0.000 1.278 33 A HN 0.814 nan 8.150 nan 0.000 0.414 34 G N -0.810 107.858 108.800 -0.221 0.000 2.162 34 G HA2 -0.119 3.848 3.960 0.011 0.000 0.260 34 G HA3 -0.119 3.848 3.960 0.011 0.000 0.260 34 G C 0.147 174.810 174.900 -0.394 0.000 0.976 34 G CA 0.859 45.839 45.100 -0.200 0.000 0.655 34 G HN 2.008 nan 8.290 nan 0.000 0.533 35 F N 0.636 120.406 119.950 -0.299 0.000 2.440 35 F HA 0.695 5.228 4.527 0.010 0.000 0.323 35 F C -0.855 174.785 175.800 -0.267 0.000 1.192 35 F CA -2.811 54.842 58.000 -0.578 0.000 1.252 35 F CB -0.684 38.202 39.000 -0.191 0.000 1.214 35 F HN 0.033 nan 8.300 nan 0.000 0.578 36 P HA 0.139 nan 4.420 nan 0.000 0.269 36 P C -1.020 176.134 177.300 -0.243 0.000 1.209 36 P CA 0.269 63.355 63.100 -0.024 0.000 0.776 36 P CB 0.671 32.361 31.700 -0.018 0.000 0.876 37 H N 0.966 120.107 119.070 0.119 0.000 2.928 37 H HA 0.403 4.967 4.556 0.013 0.000 0.371 37 H C 0.216 175.534 175.328 -0.016 0.000 1.186 37 H CA -0.391 55.687 56.048 0.049 0.000 1.134 37 H CB 2.274 32.076 29.762 0.066 0.000 1.824 37 H HN 0.543 nan 8.280 nan 0.000 0.554 38 N N -0.594 118.160 118.700 0.091 0.000 3.278 38 N HA 0.436 5.183 4.740 0.011 0.000 0.307 38 N C -1.598 173.858 175.510 -0.090 0.000 1.551 38 N CA -0.766 52.258 53.050 -0.043 0.000 0.794 38 N CB 1.242 39.664 38.487 -0.107 0.000 1.770 38 N HN 0.210 nan 8.380 nan 0.000 0.612 39 V N 0.011 119.753 119.914 -0.286 0.000 2.488 39 V HA 0.536 4.663 4.120 0.011 0.000 0.293 39 V C -0.946 174.852 176.094 -0.494 0.000 1.027 39 V CA -0.717 61.326 62.300 -0.428 0.000 0.862 39 V CB 1.294 32.699 31.823 -0.697 0.000 1.008 39 V HN 0.550 nan 8.190 nan 0.000 0.428 40 V N 4.940 124.515 119.914 -0.564 0.000 2.531 40 V HA 0.556 4.683 4.120 0.011 0.000 0.301 40 V C -0.695 175.029 176.094 -0.617 0.000 1.034 40 V CA -0.573 61.390 62.300 -0.561 0.000 0.865 40 V CB 1.944 33.342 31.823 -0.708 0.000 0.995 40 V HN 0.654 nan 8.190 nan 0.000 0.424 41 F N 2.323 122.178 119.950 -0.158 0.000 2.404 41 F HA 0.347 4.876 4.527 0.003 0.000 0.345 41 F C 0.738 176.572 175.800 0.057 0.000 1.110 41 F CA -0.369 57.648 58.000 0.029 0.000 1.130 41 F CB 0.835 39.913 39.000 0.130 0.000 1.129 41 F HN 0.454 nan 8.300 nan 0.000 0.500 42 D N 3.672 124.264 120.400 0.320 0.000 2.338 42 D HA -0.026 4.621 4.640 0.011 0.000 0.255 42 D C 1.165 177.596 176.300 0.219 0.000 1.237 42 D CA 0.010 54.196 54.000 0.309 0.000 0.883 42 D CB 0.715 41.694 40.800 0.299 0.000 1.087 42 D HN 0.802 nan 8.370 nan 0.000 0.485 43 E N 2.635 122.938 120.200 0.171 0.000 2.265 43 E HA -0.207 4.150 4.350 0.011 0.000 0.196 43 E C 0.055 176.695 176.600 0.068 0.000 0.996 43 E CA 0.792 57.258 56.400 0.110 0.000 0.832 43 E CB 0.116 29.868 29.700 0.087 0.000 0.756 43 E HN 0.352 nan 8.360 nan 0.000 0.491 44 D N 0.988 121.430 120.400 0.070 0.000 2.340 44 D HA 0.002 4.649 4.640 0.011 0.000 0.220 44 D C 0.275 176.591 176.300 0.027 0.000 1.039 44 D CA 0.451 54.474 54.000 0.039 0.000 0.866 44 D CB 0.335 41.157 40.800 0.036 0.000 0.913 44 D HN 0.250 nan 8.370 nan 0.000 0.523 45 E N 0.601 120.829 120.200 0.045 0.000 3.428 45 E HA 0.207 4.564 4.350 0.011 0.000 0.191 45 E C 0.449 177.049 176.600 -0.000 0.000 0.980 45 E CA -0.163 56.255 56.400 0.030 0.000 1.305 45 E CB 0.906 30.646 29.700 0.066 0.000 1.105 45 E HN 0.376 nan 8.360 nan 0.000 0.455 46 I N -3.118 117.407 120.570 -0.076 0.000 2.934 46 I HA 0.684 4.861 4.170 0.011 0.000 0.306 46 I C -2.712 173.213 176.117 -0.320 0.000 1.110 46 I CA -2.874 58.248 61.300 -0.297 0.000 1.019 46 I CB 1.789 39.672 38.000 -0.196 0.000 1.227 46 I HN -0.330 nan 8.210 nan 0.000 0.434 47 P HA 0.052 nan 4.420 nan 0.000 0.268 47 P C -0.196 177.008 177.300 -0.159 0.000 1.208 47 P CA -0.034 62.896 63.100 -0.283 0.000 0.777 47 P CB 0.543 32.062 31.700 -0.301 0.000 0.875 48 S N 1.076 116.718 115.700 -0.097 0.000 2.558 48 S HA 0.265 4.742 4.470 0.011 0.000 0.291 48 S C 1.556 176.129 174.600 -0.045 0.000 1.306 48 S CA 1.155 59.321 58.200 -0.058 0.000 1.056 48 S CB -1.019 62.157 63.200 -0.041 0.000 0.836 48 S HN 0.888 nan 8.310 nan 0.000 0.504 49 G N 2.594 111.376 108.800 -0.029 0.000 2.253 49 G HA2 -0.237 3.729 3.960 0.011 0.000 0.251 49 G HA3 -0.237 3.729 3.960 0.011 0.000 0.251 49 G C 0.130 175.022 174.900 -0.012 0.000 0.998 49 G CA 0.114 45.204 45.100 -0.017 0.000 0.621 49 G HN 1.059 nan 8.290 nan 0.000 0.524 50 V N 1.910 121.811 119.914 -0.021 0.000 2.530 50 V HA 0.444 4.570 4.120 0.011 0.000 0.282 50 V C 0.210 176.302 176.094 -0.004 0.000 1.048 50 V CA -0.339 61.958 62.300 -0.006 0.000 0.997 50 V CB 1.746 33.569 31.823 -0.000 0.000 0.987 50 V HN 0.336 nan 8.190 nan 0.000 0.477 51 D N 3.909 124.310 120.400 0.002 0.000 2.365 51 D HA 0.356 5.003 4.640 0.011 0.000 0.237 51 D C 0.944 177.253 176.300 0.016 0.000 1.190 51 D CA 0.111 54.117 54.000 0.010 0.000 0.867 51 D CB 1.727 42.533 40.800 0.011 0.000 1.050 51 D HN 0.592 nan 8.370 nan 0.000 0.491 52 A N 3.936 126.777 122.820 0.034 0.000 1.978 52 A HA -0.132 4.195 4.320 0.011 0.000 0.220 52 A C 2.041 179.670 177.584 0.075 0.000 1.170 52 A CA 1.854 53.932 52.037 0.067 0.000 0.636 52 A CB -0.331 18.730 19.000 0.102 0.000 0.810 52 A HN 0.621 nan 8.150 nan 0.000 0.448 53 A N -0.627 122.226 122.820 0.055 0.000 2.066 53 A HA -0.054 4.273 4.320 0.011 0.000 0.218 53 A C 2.045 179.660 177.584 0.052 0.000 1.157 53 A CA 1.504 53.572 52.037 0.051 0.000 0.670 53 A CB -0.268 18.755 19.000 0.038 0.000 0.804 53 A HN 0.555 nan 8.150 nan 0.000 0.453 54 K N -0.317 120.108 120.400 0.042 0.000 2.167 54 K HA 0.048 4.375 4.320 0.011 0.000 0.203 54 K C 1.582 178.220 176.600 0.064 0.000 1.052 54 K CA 1.445 57.758 56.287 0.042 0.000 0.956 54 K CB -0.187 32.325 32.500 0.019 0.000 0.735 54 K HN 0.781 nan 8.250 nan 0.000 0.451 55 I N -2.731 117.865 120.570 0.043 0.000 3.783 55 I HA 0.121 4.298 4.170 0.011 0.000 0.310 55 I C 0.209 176.510 176.117 0.307 0.000 1.274 55 I CA -0.216 61.108 61.300 0.039 0.000 1.294 55 I CB 0.616 38.438 38.000 -0.297 0.000 1.051 55 I HN -0.243 nan 8.210 nan 0.000 0.435 56 S N 1.716 117.573 115.700 0.262 0.000 2.578 56 S HA 0.549 5.026 4.470 0.011 0.000 0.283 56 S C 0.018 174.600 174.600 -0.029 0.000 1.195 56 S CA -0.620 57.709 58.200 0.214 0.000 1.050 56 S CB 1.379 64.663 63.200 0.140 0.000 1.012 56 S HN 0.169 nan 8.310 nan 0.000 0.511 57 M N 2.066 121.453 119.600 -0.355 0.000 2.245 57 M HA 0.097 4.584 4.480 0.011 0.000 0.330 57 M C 0.890 177.089 176.300 -0.167 0.000 1.098 57 M CA 0.051 55.123 55.300 -0.380 0.000 1.172 57 M CB 0.346 32.617 32.600 -0.549 0.000 1.467 57 M HN 0.658 nan 8.290 nan 0.000 0.454 58 S N 1.005 116.642 115.700 -0.105 0.000 2.552 58 S HA -0.042 4.434 4.470 0.011 0.000 0.289 58 S C 1.014 175.577 174.600 -0.062 0.000 1.304 58 S CA -0.247 57.920 58.200 -0.056 0.000 1.063 58 S CB 0.548 63.730 63.200 -0.031 0.000 0.848 58 S HN 0.764 nan 8.310 nan 0.000 0.499 59 E N 2.842 123.024 120.200 -0.030 0.000 2.171 59 E HA -0.194 4.163 4.350 0.011 0.000 0.197 59 E C 1.373 177.963 176.600 -0.017 0.000 0.997 59 E CA 1.899 58.291 56.400 -0.013 0.000 0.810 59 E CB 0.032 29.750 29.700 0.030 0.000 0.738 59 E HN 0.806 nan 8.360 nan 0.000 0.467 60 E N 0.454 120.643 120.200 -0.018 0.000 2.299 60 E HA 0.021 4.377 4.350 0.011 0.000 0.193 60 E C -0.367 176.216 176.600 -0.028 0.000 0.998 60 E CA 0.405 56.794 56.400 -0.018 0.000 0.851 60 E CB 0.186 29.880 29.700 -0.010 0.000 0.795 60 E HN 0.219 nan 8.360 nan 0.000 0.492 61 D N 0.062 120.437 120.400 -0.041 0.000 2.302 61 D HA 0.280 4.926 4.640 0.011 0.000 0.248 61 D C -0.202 176.066 176.300 -0.054 0.000 1.094 61 D CA 0.037 54.011 54.000 -0.045 0.000 0.897 61 D CB 1.063 41.830 40.800 -0.054 0.000 1.200 61 D HN -0.028 nan 8.370 nan 0.000 0.429 62 L N 1.218 122.419 121.223 -0.037 0.000 2.401 62 L HA 0.389 4.735 4.340 0.011 0.000 0.266 62 L C -0.385 176.476 176.870 -0.015 0.000 0.991 62 L CA -0.931 53.892 54.840 -0.028 0.000 0.818 62 L CB 1.920 43.966 42.059 -0.022 0.000 1.321 62 L HN 0.092 nan 8.230 nan 0.000 0.413 63 L N 2.315 123.539 121.223 0.001 0.000 2.312 63 L HA 0.224 4.570 4.340 0.011 0.000 0.287 63 L C 0.788 177.647 176.870 -0.018 0.000 1.091 63 L CA 0.002 54.840 54.840 -0.003 0.000 0.846 63 L CB -0.025 42.053 42.059 0.031 0.000 1.219 63 L HN 0.735 nan 8.230 nan 0.000 0.439 64 N N 1.360 120.039 118.700 -0.034 0.000 2.205 64 N HA 0.241 4.988 4.740 0.011 0.000 0.201 64 N C 0.256 175.738 175.510 -0.048 0.000 1.128 64 N CA -0.322 52.740 53.050 0.020 0.000 0.867 64 N CB 0.750 39.258 38.487 0.035 0.000 0.996 64 N HN 0.517 nan 8.380 nan 0.000 0.503 65 A N 1.121 123.800 122.820 -0.235 0.000 2.355 65 A HA 0.516 4.843 4.320 0.011 0.000 0.324 65 A C -1.678 175.525 177.584 -0.635 0.000 1.117 65 A CA -1.892 49.972 52.037 -0.288 0.000 0.785 65 A CB 1.281 20.202 19.000 -0.131 0.000 1.254 65 A HN -0.052 nan 8.150 nan 0.000 0.453 66 P HA -0.161 nan 4.420 nan 0.000 0.216 66 P C 1.187 178.311 177.300 -0.293 0.000 1.154 66 P CA 2.232 65.027 63.100 -0.509 0.000 0.865 66 P CB 0.105 31.762 31.700 -0.071 0.000 0.789 67 G N -0.814 107.878 108.800 -0.181 0.000 3.284 67 G HA2 0.022 3.989 3.960 0.011 0.000 0.236 67 G HA3 0.022 3.989 3.960 0.011 0.000 0.236 67 G C 0.247 175.096 174.900 -0.085 0.000 1.158 67 G CA -0.155 44.885 45.100 -0.100 0.000 0.774 67 G HN 0.280 nan 8.290 nan 0.000 0.545 68 E N -0.269 119.857 120.200 -0.123 0.000 2.313 68 E HA 0.488 4.845 4.350 0.011 0.000 0.272 68 E C -0.530 176.066 176.600 -0.008 0.000 1.038 68 E CA -0.495 55.869 56.400 -0.060 0.000 0.863 68 E CB 1.467 31.124 29.700 -0.071 0.000 1.060 68 E HN 0.172 nan 8.360 nan 0.000 0.402 69 c N 1.323 119.952 118.600 0.048 0.000 3.213 69 c HA 0.512 5.088 4.570 0.011 0.000 0.319 69 c C -1.299 172.912 174.090 0.201 0.000 1.386 69 c CA -0.978 55.421 56.329 0.116 0.000 1.494 69 c CB 0.875 43.429 42.510 0.074 0.000 1.905 69 c HN 0.807 nan 8.230 nan 0.000 0.456 70 Y N 1.609 121.985 120.300 0.127 0.000 2.346 70 Y HA 0.557 5.112 4.550 0.009 0.000 0.332 70 Y C -0.419 175.601 175.900 0.200 0.000 0.985 70 Y CA -0.570 57.609 58.100 0.131 0.000 1.112 70 Y CB 0.836 39.359 38.460 0.104 0.000 1.170 70 Y HN 0.745 nan 8.280 nan 0.000 0.447 71 K N 5.994 126.115 120.400 -0.466 0.000 2.182 71 K HA 0.774 5.101 4.320 0.011 0.000 0.262 71 K C -2.162 174.047 176.600 -0.651 0.000 0.957 71 K CA -0.735 55.309 56.287 -0.405 0.000 0.842 71 K CB 1.754 34.126 32.500 -0.213 0.000 1.099 71 K HN 0.591 nan 8.250 nan 0.000 0.438 72 V N 2.934 122.633 119.914 -0.358 0.000 2.808 72 V HA 0.428 4.554 4.120 0.011 0.000 0.308 72 V C -1.506 174.507 176.094 -0.133 0.000 1.099 72 V CA -0.339 61.826 62.300 -0.226 0.000 0.920 72 V CB 2.530 34.327 31.823 -0.044 0.000 1.014 72 V HN 0.950 nan 8.190 nan 0.000 0.425 73 T N 7.781 122.259 114.554 -0.126 0.000 2.770 73 T HA 0.612 4.969 4.350 0.011 0.000 0.283 73 T C -0.503 174.110 174.700 -0.145 0.000 0.988 73 T CA -0.227 61.802 62.100 -0.118 0.000 0.957 73 T CB 0.877 69.692 68.868 -0.090 0.000 0.930 73 T HN 0.521 nan 8.240 nan 0.000 0.443 74 L N 2.840 123.950 121.223 -0.188 0.000 2.322 74 L HA 0.548 4.895 4.340 0.011 0.000 0.279 74 L C 1.517 178.313 176.870 -0.123 0.000 1.036 74 L CA -0.704 53.983 54.840 -0.255 0.000 0.807 74 L CB 1.749 43.470 42.059 -0.563 0.000 1.226 74 L HN 0.829 nan 8.230 nan 0.000 0.433 75 T N -2.369 112.156 114.554 -0.048 0.000 3.174 75 T HA 0.121 4.477 4.350 0.011 0.000 0.252 75 T C 0.506 175.239 174.700 0.054 0.000 0.984 75 T CA -0.390 61.710 62.100 -0.001 0.000 1.113 75 T CB -0.064 68.802 68.868 -0.004 0.000 1.088 75 T HN 0.359 nan 8.240 nan 0.000 0.442 76 E N 2.409 122.671 120.200 0.103 0.000 2.480 76 E HA 0.259 4.615 4.350 0.011 0.000 0.258 76 E C -0.426 176.275 176.600 0.168 0.000 0.984 76 E CA 0.338 56.806 56.400 0.114 0.000 0.930 76 E CB 0.400 30.152 29.700 0.088 0.000 0.936 76 E HN 0.423 nan 8.360 nan 0.000 0.466 77 K N 1.791 122.246 120.400 0.091 0.000 2.270 77 K HA 0.560 4.886 4.320 0.011 0.000 0.276 77 K C 0.373 177.013 176.600 0.067 0.000 1.023 77 K CA 0.285 56.627 56.287 0.093 0.000 0.955 77 K CB 1.115 33.644 32.500 0.049 0.000 0.975 77 K HN 0.700 nan 8.250 nan 0.000 0.471 78 G N 0.383 109.239 108.800 0.094 0.000 2.302 78 G HA2 -0.068 3.899 3.960 0.011 0.000 0.276 78 G HA3 -0.068 3.899 3.960 0.011 0.000 0.276 78 G C -0.963 173.988 174.900 0.085 0.000 1.316 78 G CA -0.599 44.518 45.100 0.028 0.000 0.988 78 G HN 0.617 nan 8.290 nan 0.000 0.479 79 T N -2.002 112.551 114.554 -0.002 0.000 2.902 79 T HA 0.738 5.095 4.350 0.011 0.000 0.283 79 T C -1.158 173.551 174.700 0.017 0.000 1.009 79 T CA -0.495 61.652 62.100 0.079 0.000 1.051 79 T CB 1.853 70.739 68.868 0.031 0.000 0.999 79 T HN 0.819 nan 8.240 nan 0.000 0.474 80 Y N 0.477 120.837 120.300 0.099 0.000 2.346 80 Y HA 0.498 5.047 4.550 -0.001 0.000 0.332 80 Y C 0.311 176.364 175.900 0.255 0.000 0.985 80 Y CA -1.179 57.061 58.100 0.233 0.000 1.112 80 Y CB 2.054 40.730 38.460 0.361 0.000 1.170 80 Y HN 0.594 nan 8.280 nan 0.000 0.447 81 K N 4.404 124.989 120.400 0.310 0.000 2.159 81 K HA 0.691 5.018 4.320 0.011 0.000 0.266 81 K C -1.177 175.512 176.600 0.147 0.000 0.975 81 K CA -0.618 55.718 56.287 0.082 0.000 0.865 81 K CB 1.374 33.888 32.500 0.022 0.000 1.087 81 K HN 0.547 nan 8.250 nan 0.000 0.446 82 F N 0.077 119.957 119.950 -0.117 0.000 2.664 82 F HA 0.677 5.207 4.527 0.006 0.000 0.317 82 F C -1.023 174.657 175.800 -0.200 0.000 1.108 82 F CA -1.385 56.370 58.000 -0.407 0.000 0.957 82 F CB 0.873 39.213 39.000 -1.101 0.000 1.365 82 F HN 0.569 nan 8.300 nan 0.000 0.475 83 Y N -1.169 119.139 120.300 0.013 0.000 2.670 83 Y HA 0.624 5.179 4.550 0.007 0.000 0.334 83 Y C -1.479 174.599 175.900 0.297 0.000 1.185 83 Y CA -2.264 55.938 58.100 0.169 0.000 1.053 83 Y CB 0.834 39.343 38.460 0.081 0.000 1.298 83 Y HN 1.041 nan 8.280 nan 0.000 0.459 84 C N 2.159 121.783 119.300 0.541 0.000 2.273 84 C HA 0.533 5.000 4.460 0.011 0.000 0.328 84 C C 1.369 176.564 174.990 0.342 0.000 1.275 84 C CA 0.397 59.605 59.018 0.316 0.000 1.704 84 C CB -0.102 27.776 27.740 0.230 0.000 2.326 84 C HN 0.962 nan 8.230 nan 0.000 0.517 85 S N 5.893 121.730 115.700 0.228 0.000 2.351 85 S HA -0.099 4.377 4.470 0.011 0.000 0.220 85 S C -0.586 174.058 174.600 0.073 0.000 1.035 85 S CA 2.160 60.498 58.200 0.230 0.000 1.031 85 S CB -0.888 62.383 63.200 0.119 0.000 0.928 85 S HN 0.878 nan 8.310 nan 0.000 0.433 86 P HA -0.084 nan 4.420 nan 0.000 0.220 86 P C 0.154 177.317 177.300 -0.229 0.000 1.148 86 P CA 1.348 64.303 63.100 -0.240 0.000 0.803 86 P CB -0.212 31.210 31.700 -0.462 0.000 0.782 87 H N -1.728 117.402 119.070 0.101 0.000 2.592 87 H HA 0.213 4.775 4.556 0.010 0.000 0.279 87 H C 2.144 177.523 175.328 0.085 0.000 1.089 87 H CA -0.279 55.820 56.048 0.084 0.000 1.150 87 H CB 0.333 30.156 29.762 0.102 0.000 1.575 87 H HN 0.110 nan 8.280 nan 0.000 0.547 88 Q N 0.926 120.828 119.800 0.170 0.000 2.084 88 Q HA -0.108 4.238 4.340 0.011 0.000 0.202 88 Q C 2.234 178.255 176.000 0.036 0.000 0.978 88 Q CA 1.649 57.508 55.803 0.092 0.000 0.844 88 Q CB -0.134 28.561 28.738 -0.071 0.000 0.898 88 Q HN 0.575 nan 8.270 nan 0.000 0.426 89 G N -0.513 108.305 108.800 0.030 0.000 2.598 89 G HA2 -0.016 3.950 3.960 0.011 0.000 0.215 89 G HA3 -0.016 3.950 3.960 0.011 0.000 0.215 89 G C 1.051 175.972 174.900 0.035 0.000 1.131 89 G CA 0.514 45.622 45.100 0.015 0.000 0.785 89 G HN 0.425 nan 8.290 nan 0.000 0.539 90 A N -0.384 122.478 122.820 0.071 0.000 2.307 90 A HA 0.513 4.840 4.320 0.011 0.000 0.218 90 A C 1.834 179.446 177.584 0.047 0.000 1.228 90 A CA 1.029 53.099 52.037 0.055 0.000 0.857 90 A CB -0.338 18.698 19.000 0.060 0.000 0.897 90 A HN 1.413 nan 8.150 nan 0.000 0.495 91 G N -1.111 107.723 108.800 0.057 0.000 2.141 91 G HA2 -0.263 3.704 3.960 0.011 0.000 0.242 91 G HA3 -0.263 3.704 3.960 0.011 0.000 0.242 91 G C 0.259 175.219 174.900 0.101 0.000 0.982 91 G CA 0.291 45.426 45.100 0.058 0.000 0.662 91 G HN 0.596 nan 8.290 nan 0.000 0.527 92 M N 1.560 121.246 119.600 0.143 0.000 2.775 92 M HA 0.501 4.988 4.480 0.011 0.000 0.313 92 M C 0.455 176.998 176.300 0.405 0.000 1.429 92 M CA -0.260 55.161 55.300 0.201 0.000 1.494 92 M CB 0.045 32.721 32.600 0.126 0.000 1.274 92 M HN 0.642 nan 8.290 nan 0.000 0.491 93 V N 1.174 121.303 119.914 0.359 0.000 3.078 93 V HA 1.110 5.236 4.120 0.011 0.000 0.311 93 V C -0.427 175.605 176.094 -0.102 0.000 1.138 93 V CA -0.438 61.956 62.300 0.157 0.000 1.007 93 V CB 1.617 33.456 31.823 0.027 0.000 1.045 93 V HN 0.655 nan 8.190 nan 0.000 0.432 94 G N 1.175 109.475 108.800 -0.834 0.000 2.708 94 G HA2 0.720 4.686 3.960 0.011 0.000 0.289 94 G HA3 0.720 4.686 3.960 0.011 0.000 0.289 94 G C -1.827 172.299 174.900 -1.290 0.000 1.416 94 G CA -0.943 43.463 45.100 -1.157 0.000 0.829 94 G HN 0.989 nan 8.290 nan 0.000 0.480 95 K N -0.436 119.569 120.400 -0.658 0.000 2.513 95 K HA 0.607 4.933 4.320 0.011 0.000 0.251 95 K C -1.900 174.572 176.600 -0.213 0.000 0.939 95 K CA -0.677 55.431 56.287 -0.297 0.000 0.793 95 K CB 2.777 35.179 32.500 -0.164 0.000 1.241 95 K HN 0.536 nan 8.250 nan 0.000 0.431 96 V N 3.042 122.918 119.914 -0.063 0.000 2.604 96 V HA 0.543 4.670 4.120 0.011 0.000 0.305 96 V C -1.150 174.901 176.094 -0.071 0.000 1.043 96 V CA -0.177 61.889 62.300 -0.390 0.000 0.888 96 V CB 2.143 33.658 31.823 -0.515 0.000 0.995 96 V HN 0.868 nan 8.190 nan 0.000 0.429 97 T N 6.031 120.520 114.554 -0.108 0.000 2.749 97 T HA 0.514 4.870 4.350 0.011 0.000 0.287 97 T C -0.501 174.216 174.700 0.028 0.000 0.970 97 T CA -0.191 61.919 62.100 0.017 0.000 0.980 97 T CB 1.213 70.082 68.868 0.003 0.000 0.924 97 T HN 0.539 nan 8.240 nan 0.000 0.456 98 V N 6.259 126.230 119.914 0.095 0.000 2.350 98 V HA 0.457 4.583 4.120 0.011 0.000 0.276 98 V C 0.070 176.204 176.094 0.068 0.000 1.028 98 V CA -0.909 61.432 62.300 0.069 0.000 0.860 98 V CB 0.711 32.598 31.823 0.107 0.000 0.990 98 V HN 0.952 nan 8.190 nan 0.000 0.453 99 N N 0.000 118.724 118.700 0.041 0.000 1.763 99 N HA 0.000 4.746 4.740 0.011 0.000 0.220 99 N CA 0.000 53.070 53.050 0.033 0.000 0.885 99 N CB 0.000 38.505 38.487 0.029 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667