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 1jql_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 I N 3.871 124.400 120.570 -0.068 0.000 2.892 2 I HA 0.166 4.336 4.170 0.001 0.000 0.287 2 I C 0.406 176.499 176.117 -0.039 0.000 1.205 2 I CA 0.234 61.506 61.300 -0.046 0.000 1.409 2 I CB 0.500 38.467 38.000 -0.054 0.000 1.367 2 I HN 0.624 nan 8.210 nan 0.000 0.597 3 R N 5.501 125.995 120.500 -0.010 0.000 2.472 3 R HA 0.526 4.866 4.340 0.001 0.000 0.294 3 R C -1.618 174.695 176.300 0.023 0.000 1.243 3 R CA -0.789 55.304 56.100 -0.011 0.000 1.023 3 R CB 1.363 31.661 30.300 -0.003 0.000 1.157 3 R HN 0.388 nan 8.270 nan 0.000 0.530 4 L N 3.113 124.345 121.223 0.015 0.000 2.381 4 L HA 0.414 4.754 4.340 0.001 0.000 0.274 4 L C -0.749 176.175 176.870 0.090 0.000 0.988 4 L CA -0.693 54.208 54.840 0.101 0.000 0.824 4 L CB 1.188 43.301 42.059 0.091 0.000 1.263 4 L HN 0.353 nan 8.230 nan 0.000 0.410 5 Y N 5.179 125.494 120.300 0.026 0.000 2.709 5 Y HA -0.041 4.510 4.550 0.001 0.000 0.348 5 Y C -1.292 174.627 175.900 0.032 0.000 1.267 5 Y CA -0.821 57.295 58.100 0.028 0.000 1.486 5 Y CB -0.288 38.184 38.460 0.020 0.000 1.356 5 Y HN 0.561 nan 8.280 nan 0.000 0.639 6 P HA -0.270 nan 4.420 nan 0.000 0.215 6 P C 1.268 178.628 177.300 0.099 0.000 1.163 6 P CA 2.604 65.767 63.100 0.105 0.000 0.894 6 P CB 0.019 31.773 31.700 0.089 0.000 0.791 7 E N 0.369 120.636 120.200 0.112 0.000 2.114 7 E HA -0.289 4.062 4.350 0.001 0.000 0.199 7 E C 1.461 178.099 176.600 0.063 0.000 1.008 7 E CA 1.387 57.830 56.400 0.072 0.000 0.810 7 E CB -1.171 28.564 29.700 0.057 0.000 0.739 7 E HN 0.409 nan 8.360 nan 0.000 0.456 8 Q N 0.255 120.107 119.800 0.085 0.000 2.403 8 Q HA 0.119 4.460 4.340 0.001 0.000 0.203 8 Q C 1.843 177.884 176.000 0.069 0.000 0.932 8 Q CA 0.012 55.856 55.803 0.070 0.000 0.945 8 Q CB 0.120 28.907 28.738 0.082 0.000 1.045 8 Q HN 0.174 nan 8.270 nan 0.000 0.511 9 L N 1.354 122.621 121.223 0.073 0.000 1.989 9 L HA -0.214 4.126 4.340 0.001 0.000 0.211 9 L C 2.010 178.910 176.870 0.049 0.000 1.071 9 L CA 1.894 56.778 54.840 0.073 0.000 0.749 9 L CB -0.255 41.843 42.059 0.065 0.000 0.890 9 L HN 0.082 nan 8.230 nan 0.000 0.431 10 R N -0.721 119.797 120.500 0.030 0.000 2.204 10 R HA -0.232 4.108 4.340 0.001 0.000 0.253 10 R C 2.018 178.329 176.300 0.019 0.000 1.172 10 R CA 1.236 57.344 56.100 0.015 0.000 0.994 10 R CB -0.620 29.686 30.300 0.010 0.000 0.874 10 R HN 0.607 nan 8.270 nan 0.000 0.462 11 A N 0.540 123.378 122.820 0.029 0.000 1.871 11 A HA -0.073 4.248 4.320 0.001 0.000 0.211 11 A C 1.974 179.579 177.584 0.035 0.000 1.207 11 A CA 0.483 52.537 52.037 0.028 0.000 0.620 11 A CB -0.041 18.976 19.000 0.028 0.000 0.860 11 A HN 0.115 nan 8.150 nan 0.000 0.450 12 Q N -0.668 119.162 119.800 0.049 0.000 2.230 12 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 12 Q C 1.788 177.837 176.000 0.082 0.000 0.963 12 Q CA 1.004 56.843 55.803 0.060 0.000 0.866 12 Q CB -0.364 28.413 28.738 0.066 0.000 0.931 12 Q HN 0.548 nan 8.270 nan 0.000 0.452 13 L N 0.819 122.092 121.223 0.083 0.000 2.446 13 L HA 0.039 4.380 4.340 0.001 0.000 0.219 13 L C 1.599 178.479 176.870 0.017 0.000 1.116 13 L CA 1.178 56.060 54.840 0.070 0.000 0.844 13 L CB -0.277 41.791 42.059 0.014 0.000 0.970 13 L HN 0.045 nan 8.230 nan 0.000 0.457 14 N N -0.193 118.518 118.700 0.018 0.000 2.251 14 N HA -0.168 4.572 4.740 0.001 0.000 0.181 14 N C 1.736 177.255 175.510 0.014 0.000 1.019 14 N CA 1.525 54.579 53.050 0.006 0.000 0.862 14 N CB 0.049 38.540 38.487 0.007 0.000 0.992 14 N HN 0.636 nan 8.380 nan 0.000 0.429 15 E N -1.530 118.684 120.200 0.023 0.000 2.042 15 E HA 0.113 4.463 4.350 0.001 0.000 0.189 15 E C 0.503 177.120 176.600 0.029 0.000 0.974 15 E CA 0.683 57.097 56.400 0.023 0.000 0.806 15 E CB -0.226 29.488 29.700 0.023 0.000 0.769 15 E HN 0.171 nan 8.360 nan 0.000 0.451 16 G N 1.186 110.011 108.800 0.041 0.000 2.590 16 G HA2 0.505 4.465 3.960 0.001 0.000 0.310 16 G HA3 0.505 4.465 3.960 0.001 0.000 0.310 16 G C -1.810 173.142 174.900 0.087 0.000 1.347 16 G CA -0.711 44.419 45.100 0.050 0.000 0.963 16 G HN 0.091 nan 8.290 nan 0.000 0.494 17 L N 2.150 123.422 121.223 0.082 0.000 2.294 17 L HA 0.682 5.022 4.340 0.001 0.000 0.283 17 L C 0.466 177.432 176.870 0.160 0.000 1.015 17 L CA -0.949 53.959 54.840 0.113 0.000 0.831 17 L CB 1.097 43.151 42.059 -0.007 0.000 1.217 17 L HN 0.480 nan 8.230 nan 0.000 0.420 18 R N 2.645 123.337 120.500 0.320 0.000 2.747 18 R HA 0.563 4.903 4.340 0.001 0.000 0.278 18 R C 0.803 177.218 176.300 0.192 0.000 1.153 18 R CA 0.674 56.878 56.100 0.174 0.000 1.206 18 R CB 0.507 30.748 30.300 -0.099 0.000 1.161 18 R HN 0.721 nan 8.270 nan 0.000 0.589 19 A N -0.347 122.534 122.820 0.102 0.000 2.348 19 A HA 0.572 4.893 4.320 0.001 0.000 0.224 19 A C -0.197 177.454 177.584 0.112 0.000 1.227 19 A CA 0.779 52.875 52.037 0.098 0.000 0.885 19 A CB 0.038 19.070 19.000 0.054 0.000 0.933 19 A HN 0.550 nan 8.150 nan 0.000 0.506 20 A N -1.179 121.715 122.820 0.124 0.000 2.589 20 A HA 0.666 4.986 4.320 0.001 0.000 0.296 20 A C -1.855 175.777 177.584 0.081 0.000 1.062 20 A CA -0.351 51.760 52.037 0.123 0.000 0.686 20 A CB 0.807 19.829 19.000 0.036 0.000 1.282 20 A HN 0.318 nan 8.150 nan 0.000 0.404 21 Y N 1.691 122.005 120.300 0.023 0.000 2.307 21 Y HA 0.410 4.961 4.550 0.001 0.000 0.323 21 Y C -0.707 175.223 175.900 0.051 0.000 1.100 21 Y CA -0.766 57.346 58.100 0.021 0.000 1.140 21 Y CB 1.995 40.455 38.460 -0.000 0.000 1.159 21 Y HN 0.503 nan 8.280 nan 0.000 0.436 22 L N 5.996 127.296 121.223 0.128 0.000 2.288 22 L HA 0.347 4.687 4.340 0.001 0.000 0.283 22 L C -0.259 176.691 176.870 0.133 0.000 1.072 22 L CA -0.170 54.765 54.840 0.158 0.000 0.862 22 L CB 0.264 42.436 42.059 0.189 0.000 1.245 22 L HN 0.625 nan 8.230 nan 0.000 0.432 23 L N 4.831 126.133 121.223 0.132 0.000 2.422 23 L HA 0.276 4.616 4.340 0.001 0.000 0.256 23 L C -0.132 176.782 176.870 0.074 0.000 1.202 23 L CA -0.487 54.409 54.840 0.094 0.000 1.119 23 L CB 0.217 42.327 42.059 0.085 0.000 1.383 23 L HN 0.338 nan 8.230 nan 0.000 0.411 24 L N 1.742 123.004 121.223 0.064 0.000 2.399 24 L HA 0.861 5.201 4.340 0.001 0.000 0.265 24 L C 0.707 177.591 176.870 0.022 0.000 1.089 24 L CA -0.288 54.583 54.840 0.053 0.000 0.802 24 L CB 1.345 43.437 42.059 0.056 0.000 1.180 24 L HN 0.526 nan 8.230 nan 0.000 0.454 25 G N 0.901 109.714 108.800 0.022 0.000 2.535 25 G HA2 -0.077 3.883 3.960 0.001 0.000 0.662 25 G HA3 -0.077 3.883 3.960 0.001 0.000 0.662 25 G C -0.295 174.617 174.900 0.020 0.000 1.417 25 G CA -0.345 44.763 45.100 0.012 0.000 0.866 25 G HN 0.822 nan 8.290 nan 0.000 0.647 26 N N 0.780 119.491 118.700 0.019 0.000 2.362 26 N HA 0.031 4.771 4.740 0.001 0.000 0.211 26 N C -0.235 175.287 175.510 0.020 0.000 1.170 26 N CA 0.037 53.099 53.050 0.020 0.000 0.828 26 N CB 0.675 39.173 38.487 0.019 0.000 1.034 26 N HN 0.602 nan 8.380 nan 0.000 0.475 27 D N 2.166 122.578 120.400 0.020 0.000 2.312 27 D HA 0.111 4.751 4.640 0.001 0.000 0.252 27 D C -1.297 175.014 176.300 0.019 0.000 1.150 27 D CA -1.665 52.348 54.000 0.021 0.000 0.870 27 D CB 2.335 43.150 40.800 0.025 0.000 1.153 27 D HN 0.057 nan 8.370 nan 0.000 0.457 28 P HA -0.159 nan 4.420 nan 0.000 0.214 28 P C 1.617 178.924 177.300 0.012 0.000 1.162 28 P CA 0.484 63.592 63.100 0.013 0.000 0.879 28 P CB 0.512 32.219 31.700 0.011 0.000 0.786 29 L N -0.801 120.430 121.223 0.013 0.000 2.127 29 L HA 0.037 4.377 4.340 0.001 0.000 0.203 29 L C 2.713 179.591 176.870 0.014 0.000 1.080 29 L CA 1.273 56.120 54.840 0.011 0.000 0.768 29 L CB -1.452 40.614 42.059 0.011 0.000 0.924 29 L HN -0.216 nan 8.230 nan 0.000 0.444 30 L N -1.090 120.145 121.223 0.020 0.000 2.012 30 L HA -0.283 4.057 4.340 0.001 0.000 0.210 30 L C 2.531 179.414 176.870 0.022 0.000 1.073 30 L CA 1.593 56.448 54.840 0.026 0.000 0.748 30 L CB -0.694 41.386 42.059 0.035 0.000 0.891 30 L HN 0.308 nan 8.230 nan 0.000 0.431 31 L N -1.061 120.174 121.223 0.020 0.000 1.956 31 L HA -0.274 4.067 4.340 0.001 0.000 0.216 31 L C 2.896 179.772 176.870 0.010 0.000 1.073 31 L CA 1.371 56.222 54.840 0.020 0.000 0.762 31 L CB -0.764 41.307 42.059 0.021 0.000 0.889 31 L HN 0.344 nan 8.230 nan 0.000 0.433 32 Q N 0.286 120.089 119.800 0.004 0.000 1.998 32 Q HA -0.272 4.068 4.340 0.001 0.000 0.209 32 Q C 2.094 178.085 176.000 -0.014 0.000 1.002 32 Q CA 2.055 57.853 55.803 -0.007 0.000 0.858 32 Q CB -0.491 28.243 28.738 -0.006 0.000 0.932 32 Q HN 0.565 nan 8.270 nan 0.000 0.416 33 E N 0.137 120.332 120.200 -0.007 0.000 2.136 33 E HA -0.199 4.152 4.350 0.001 0.000 0.202 33 E C 2.137 178.727 176.600 -0.017 0.000 1.019 33 E CA 1.556 57.950 56.400 -0.010 0.000 0.819 33 E CB -0.123 29.578 29.700 0.002 0.000 0.739 33 E HN 0.205 nan 8.360 nan 0.000 0.458 34 S N 0.849 116.545 115.700 -0.006 0.000 2.368 34 S HA -0.220 4.250 4.470 0.001 0.000 0.225 34 S C 2.099 176.669 174.600 -0.049 0.000 1.030 34 S CA 1.615 59.810 58.200 -0.007 0.000 0.999 34 S CB -0.244 62.972 63.200 0.027 0.000 0.844 34 S HN 0.422 nan 8.310 nan 0.000 0.459 35 Q N 1.115 120.885 119.800 -0.049 0.000 2.123 35 Q HA -0.054 4.287 4.340 0.001 0.000 0.199 35 Q C 0.749 176.678 176.000 -0.119 0.000 0.966 35 Q CA 1.317 57.068 55.803 -0.087 0.000 0.845 35 Q CB -0.389 28.315 28.738 -0.056 0.000 0.907 35 Q HN 0.333 nan 8.270 nan 0.000 0.439 36 D N 0.965 121.313 120.400 -0.087 0.000 2.348 36 D HA -0.007 4.634 4.640 0.001 0.000 0.216 36 D C 1.507 177.749 176.300 -0.096 0.000 0.970 36 D CA 1.063 55.009 54.000 -0.089 0.000 0.889 36 D CB 0.286 41.052 40.800 -0.057 0.000 0.912 36 D HN 0.483 nan 8.370 nan 0.000 0.524 37 A N 0.318 123.078 122.820 -0.100 0.000 1.943 37 A HA 0.010 4.330 4.320 0.001 0.000 0.213 37 A C 2.398 179.883 177.584 -0.165 0.000 1.181 37 A CA 0.354 52.330 52.037 -0.102 0.000 0.653 37 A CB -0.190 18.768 19.000 -0.071 0.000 0.833 37 A HN 0.105 nan 8.150 nan 0.000 0.451 38 V N 0.165 119.938 119.914 -0.236 0.000 2.346 38 V HA -0.127 3.993 4.120 0.001 0.000 0.244 38 V C 2.484 178.383 176.094 -0.325 0.000 1.037 38 V CA 1.915 63.993 62.300 -0.370 0.000 1.029 38 V CB -0.817 30.680 31.823 -0.543 0.000 0.663 38 V HN 0.638 nan 8.190 nan 0.000 0.454 39 R N -0.155 120.175 120.500 -0.284 0.000 2.328 39 R HA -0.145 4.195 4.340 0.001 0.000 0.207 39 R C 2.161 178.335 176.300 -0.210 0.000 1.056 39 R CA 1.158 57.065 56.100 -0.322 0.000 1.016 39 R CB -0.033 30.038 30.300 -0.383 0.000 0.872 39 R HN 0.663 nan 8.270 nan 0.000 0.471 40 Q N -0.523 119.181 119.800 -0.161 0.000 2.084 40 Q HA -0.032 4.308 4.340 0.001 0.000 0.194 40 Q C 1.765 177.711 176.000 -0.091 0.000 0.969 40 Q CA 1.100 56.846 55.803 -0.095 0.000 0.829 40 Q CB 0.340 29.030 28.738 -0.080 0.000 0.904 40 Q HN 0.250 nan 8.270 nan 0.000 0.464 41 V N 1.479 121.317 119.914 -0.127 0.000 2.759 41 V HA -0.189 3.931 4.120 0.001 0.000 0.256 41 V C 2.142 178.137 176.094 -0.165 0.000 1.080 41 V CA 1.377 63.605 62.300 -0.121 0.000 1.101 41 V CB -1.014 30.729 31.823 -0.132 0.000 0.698 41 V HN 0.447 nan 8.190 nan 0.000 0.477 42 A N 0.832 123.506 122.820 -0.243 0.000 1.825 42 A HA -0.065 4.256 4.320 0.001 0.000 0.214 42 A C 2.532 180.053 177.584 -0.105 0.000 1.206 42 A CA 1.945 53.744 52.037 -0.396 0.000 0.609 42 A CB -1.243 17.495 19.000 -0.436 0.000 0.851 42 A HN 0.586 nan 8.150 nan 0.000 0.445 43 A N -0.164 122.691 122.820 0.058 0.000 2.023 43 A HA -0.115 4.205 4.320 0.001 0.000 0.223 43 A C 2.468 180.120 177.584 0.113 0.000 1.180 43 A CA 2.966 55.100 52.037 0.162 0.000 0.659 43 A CB -1.297 17.783 19.000 0.134 0.000 0.817 43 A HN 1.403 nan 8.150 nan 0.000 0.466 44 A N -1.002 121.846 122.820 0.047 0.000 1.884 44 A HA -0.219 4.101 4.320 0.001 0.000 0.219 44 A C 1.620 179.256 177.584 0.086 0.000 1.197 44 A CA 1.696 53.758 52.037 0.042 0.000 0.637 44 A CB -0.408 18.594 19.000 0.003 0.000 0.827 44 A HN 0.699 nan 8.150 nan 0.000 0.450 45 Q N -1.540 118.342 119.800 0.137 0.000 2.916 45 Q HA 0.429 4.770 4.340 0.001 0.000 0.314 45 Q C 0.655 176.872 176.000 0.360 0.000 1.194 45 Q CA 0.092 56.023 55.803 0.213 0.000 1.079 45 Q CB 0.318 29.170 28.738 0.190 0.000 1.322 45 Q HN 0.866 nan 8.270 nan 0.000 0.500 46 G N 0.572 109.510 108.800 0.230 0.000 2.205 46 G HA2 -0.293 3.667 3.960 0.001 0.000 0.261 46 G HA3 -0.293 3.667 3.960 0.001 0.000 0.261 46 G C -0.134 174.801 174.900 0.058 0.000 0.980 46 G CA -0.392 44.776 45.100 0.113 0.000 0.632 46 G HN 0.472 nan 8.290 nan 0.000 0.533 47 F N 2.313 122.273 119.950 0.017 0.000 2.619 47 F HA 0.389 4.916 4.527 0.001 0.000 0.350 47 F C 1.660 177.388 175.800 -0.119 0.000 1.259 47 F CA 0.013 58.020 58.000 0.012 0.000 1.204 47 F CB 0.286 39.356 39.000 0.117 0.000 1.556 47 F HN 0.503 nan 8.300 nan 0.000 0.650 48 E N 0.605 120.743 120.200 -0.103 0.000 2.276 48 E HA -0.058 4.293 4.350 0.001 0.000 0.193 48 E C 0.338 176.665 176.600 -0.454 0.000 0.983 48 E CA 0.101 56.355 56.400 -0.243 0.000 0.861 48 E CB 0.063 29.688 29.700 -0.126 0.000 0.817 48 E HN 0.577 nan 8.360 nan 0.000 0.485 49 E N 1.258 121.248 120.200 -0.349 0.000 2.115 49 E HA 0.105 4.456 4.350 0.001 0.000 0.282 49 E C -1.019 175.342 176.600 -0.397 0.000 0.987 49 E CA -0.574 55.619 56.400 -0.346 0.000 0.797 49 E CB 0.517 30.132 29.700 -0.141 0.000 1.086 49 E HN 0.212 nan 8.360 nan 0.000 0.397 50 H N 2.918 121.795 119.070 -0.323 0.000 2.731 50 H HA 0.518 5.074 4.556 0.001 0.000 0.368 50 H C -0.324 174.669 175.328 -0.558 0.000 1.168 50 H CA -0.555 55.327 56.048 -0.276 0.000 1.181 50 H CB 1.348 31.044 29.762 -0.110 0.000 1.743 50 H HN 0.571 nan 8.280 nan 0.000 0.547 51 H N -0.380 118.819 119.070 0.215 0.000 2.943 51 H HA 0.593 5.149 4.556 0.001 0.000 0.323 51 H C -0.563 174.825 175.328 0.101 0.000 1.296 51 H CA -0.508 55.614 56.048 0.123 0.000 1.155 51 H CB 2.155 32.056 29.762 0.232 0.000 1.882 51 H HN 0.549 nan 8.280 nan 0.000 0.553 52 T N 0.947 115.574 114.554 0.123 0.000 2.977 52 T HA 0.442 4.792 4.350 0.001 0.000 0.345 52 T C -1.588 173.000 174.700 -0.188 0.000 1.562 52 T CA -0.639 61.514 62.100 0.089 0.000 1.090 52 T CB 1.059 69.928 68.868 0.001 0.000 1.383 52 T HN 0.255 nan 8.240 nan 0.000 0.484 53 F N 0.808 120.711 119.950 -0.078 0.000 2.578 53 F HA 0.558 5.086 4.527 0.000 0.000 0.311 53 F C 0.332 176.057 175.800 -0.125 0.000 1.094 53 F CA -0.966 56.947 58.000 -0.145 0.000 0.923 53 F CB 2.229 41.064 39.000 -0.276 0.000 1.230 53 F HN 0.386 nan 8.300 nan 0.000 0.450 54 S N 3.977 119.693 115.700 0.027 0.000 2.592 54 S HA 0.358 4.828 4.470 0.001 0.000 0.305 54 S C -0.044 174.567 174.600 0.018 0.000 1.118 54 S CA -0.523 57.685 58.200 0.014 0.000 1.075 54 S CB -0.383 62.813 63.200 -0.007 0.000 1.107 54 S HN 0.264 nan 8.310 nan 0.000 0.503 55 I N 5.490 126.074 120.570 0.022 0.000 2.769 55 I HA 0.068 4.239 4.170 0.001 0.000 0.285 55 I C 0.494 176.677 176.117 0.110 0.000 1.173 55 I CA 0.544 61.879 61.300 0.058 0.000 1.389 55 I CB -1.463 36.597 38.000 0.100 0.000 1.404 55 I HN 0.582 nan 8.210 nan 0.000 0.544 56 D N 8.345 128.831 120.400 0.144 0.000 2.838 56 D HA 0.375 5.015 4.640 0.001 0.000 0.334 56 D C -2.613 173.784 176.300 0.162 0.000 1.315 56 D CA -1.086 52.990 54.000 0.125 0.000 0.917 56 D CB 0.658 41.502 40.800 0.074 0.000 1.435 56 D HN 0.173 nan 8.370 nan 0.000 0.517 57 P HA 0.160 nan 4.420 nan 0.000 0.253 57 P C -0.255 177.105 177.300 0.101 0.000 1.281 57 P CA 0.228 63.388 63.100 0.099 0.000 0.792 57 P CB 0.139 31.875 31.700 0.059 0.000 1.193 58 N N -1.102 117.662 118.700 0.107 0.000 2.297 58 N HA 0.020 4.761 4.740 0.001 0.000 0.208 58 N C 0.304 175.866 175.510 0.087 0.000 1.176 58 N CA 0.315 53.413 53.050 0.081 0.000 0.882 58 N CB -0.030 38.485 38.487 0.046 0.000 1.134 58 N HN 0.008 nan 8.380 nan 0.000 0.489 59 T N 2.142 116.754 114.554 0.097 0.000 2.905 59 T HA -0.088 4.263 4.350 0.001 0.000 0.299 59 T C 0.006 174.696 174.700 -0.018 0.000 1.024 59 T CA 0.563 62.651 62.100 -0.021 0.000 1.151 59 T CB 0.470 69.201 68.868 -0.228 0.000 0.987 59 T HN 0.015 nan 8.240 nan 0.000 0.535 60 D N 2.259 122.618 120.400 -0.069 0.000 2.402 60 D HA 0.117 4.758 4.640 0.001 0.000 0.235 60 D C 0.063 176.234 176.300 -0.214 0.000 1.226 60 D CA -0.582 53.391 54.000 -0.045 0.000 0.918 60 D CB 0.206 40.994 40.800 -0.020 0.000 1.043 60 D HN 0.573 nan 8.370 nan 0.000 0.506 61 W N 2.662 123.758 121.300 -0.340 0.000 2.699 61 W HA 0.040 4.700 4.660 0.000 0.000 0.249 61 W C 1.817 177.805 176.519 -0.884 0.000 1.280 61 W CA -0.229 56.665 57.345 -0.753 0.000 1.345 61 W CB -0.144 28.751 29.460 -0.942 0.000 1.128 61 W HN 0.402 nan 8.180 nan 0.000 0.642 62 N N 0.377 118.931 118.700 -0.244 0.000 2.216 62 N HA -0.104 4.637 4.740 0.001 0.000 0.183 62 N C 1.880 177.338 175.510 -0.088 0.000 1.017 62 N CA 1.620 54.605 53.050 -0.108 0.000 0.861 62 N CB -0.761 37.720 38.487 -0.010 0.000 0.986 62 N HN 0.132 nan 8.380 nan 0.000 0.428 63 A N 1.840 124.599 122.820 -0.101 0.000 1.892 63 A HA -0.137 4.183 4.320 0.001 0.000 0.218 63 A C 2.308 179.834 177.584 -0.096 0.000 1.188 63 A CA 1.070 53.082 52.037 -0.042 0.000 0.631 63 A CB -0.731 18.297 19.000 0.045 0.000 0.822 63 A HN 0.186 nan 8.150 nan 0.000 0.447 64 I N -1.350 119.022 120.570 -0.331 0.000 2.058 64 I HA -0.282 3.889 4.170 0.001 0.000 0.235 64 I C 2.461 178.574 176.117 -0.006 0.000 1.053 64 I CA 1.853 62.881 61.300 -0.454 0.000 1.313 64 I CB -0.775 36.728 38.000 -0.829 0.000 1.039 64 I HN 0.402 nan 8.210 nan 0.000 0.396 65 F N 1.242 121.159 119.950 -0.057 0.000 2.115 65 F HA -0.286 4.242 4.527 0.001 0.000 0.300 65 F C 2.884 178.687 175.800 0.005 0.000 1.092 65 F CA 1.189 59.195 58.000 0.009 0.000 1.245 65 F CB -0.647 38.384 39.000 0.051 0.000 0.995 65 F HN 0.258 nan 8.300 nan 0.000 0.481 66 S N 0.012 115.823 115.700 0.185 0.000 2.561 66 S HA -0.055 4.416 4.470 0.001 0.000 0.225 66 S C 1.636 176.277 174.600 0.069 0.000 0.977 66 S CA 0.176 58.436 58.200 0.101 0.000 0.926 66 S CB -0.443 62.796 63.200 0.065 0.000 0.769 66 S HN 0.465 nan 8.310 nan 0.000 0.533 67 L N 0.606 121.871 121.223 0.070 0.000 2.127 67 L HA 0.038 4.378 4.340 0.001 0.000 0.203 67 L C 2.073 179.014 176.870 0.119 0.000 1.080 67 L CA 0.980 55.858 54.840 0.064 0.000 0.768 67 L CB -0.393 41.682 42.059 0.026 0.000 0.924 67 L HN 0.416 nan 8.230 nan 0.000 0.444 68 C N -0.444 118.943 119.300 0.146 0.000 2.432 68 C HA -0.071 4.390 4.460 0.001 0.000 0.280 68 C C 2.578 177.631 174.990 0.105 0.000 1.353 68 C CA 0.008 59.156 59.018 0.217 0.000 1.766 68 C CB -0.804 27.059 27.740 0.205 0.000 1.924 68 C HN 0.560 nan 8.230 nan 0.000 0.509 69 Q N 1.013 120.842 119.800 0.048 0.000 2.311 69 Q HA 0.199 4.539 4.340 0.001 0.000 0.203 69 Q C 1.273 177.245 176.000 -0.046 0.000 0.954 69 Q CA 0.696 56.483 55.803 -0.025 0.000 0.885 69 Q CB -0.358 28.389 28.738 0.014 0.000 0.963 69 Q HN 0.724 nan 8.270 nan 0.000 0.471 70 A N 0.764 123.584 122.820 0.001 0.000 2.332 70 A HA 0.482 4.803 4.320 0.001 0.000 0.258 70 A C 0.014 177.591 177.584 -0.011 0.000 1.087 70 A CA -0.130 51.906 52.037 -0.002 0.000 0.802 70 A CB 0.415 19.431 19.000 0.026 0.000 1.042 70 A HN 0.193 nan 8.150 nan 0.000 0.489 71 M N 1.332 120.918 119.600 -0.023 0.000 2.383 71 M HA 0.322 4.803 4.480 0.001 0.000 0.325 71 M C -0.014 176.264 176.300 -0.036 0.000 1.092 71 M CA -0.248 55.034 55.300 -0.029 0.000 0.961 71 M CB 2.057 34.628 32.600 -0.049 0.000 1.672 71 M HN 0.700 nan 8.290 nan 0.000 0.438 72 S N 1.551 117.230 115.700 -0.036 0.000 2.554 72 S HA 0.443 4.914 4.470 0.001 0.000 0.278 72 S C 0.945 175.440 174.600 -0.174 0.000 1.242 72 S CA -0.632 57.529 58.200 -0.066 0.000 1.051 72 S CB 0.761 63.960 63.200 -0.002 0.000 0.986 72 S HN 0.755 nan 8.310 nan 0.000 0.502 73 L N 3.321 124.324 121.223 -0.367 0.000 2.201 73 L HA 0.042 4.382 4.340 0.001 0.000 0.212 73 L C 0.513 176.928 176.870 -0.758 0.000 1.105 73 L CA 1.187 55.639 54.840 -0.647 0.000 0.775 73 L CB -0.273 41.184 42.059 -1.002 0.000 0.913 73 L HN 0.691 nan 8.230 nan 0.000 0.440 74 F N -1.047 118.892 119.950 -0.018 0.000 2.708 74 F HA 0.454 4.981 4.527 0.000 0.000 0.300 74 F C 1.413 177.193 175.800 -0.033 0.000 1.118 74 F CA 0.099 58.085 58.000 -0.023 0.000 1.307 74 F CB -0.164 38.821 39.000 -0.025 0.000 0.986 74 F HN -0.029 nan 8.300 nan 0.000 0.522 75 A N 0.363 123.195 122.820 0.021 0.000 2.869 75 A HA -0.305 4.016 4.320 0.001 0.000 0.272 75 A C 1.144 178.717 177.584 -0.017 0.000 1.332 75 A CA 0.903 52.938 52.037 -0.003 0.000 0.939 75 A CB -2.392 16.608 19.000 -0.000 0.000 1.018 75 A HN 0.578 nan 8.150 nan 0.000 0.696 76 S N 0.361 116.075 115.700 0.023 0.000 2.507 76 S HA 0.424 4.894 4.470 0.001 0.000 0.299 76 S C 0.356 174.873 174.600 -0.139 0.000 1.214 76 S CA -0.208 57.969 58.200 -0.039 0.000 1.137 76 S CB 0.233 63.440 63.200 0.011 0.000 1.009 76 S HN 0.580 nan 8.310 nan 0.000 0.512 77 R N 2.541 122.843 120.500 -0.329 0.000 2.734 77 R HA 0.152 4.493 4.340 0.001 0.000 0.266 77 R C 0.623 176.674 176.300 -0.416 0.000 1.044 77 R CA -0.082 55.640 56.100 -0.630 0.000 1.128 77 R CB 0.293 29.624 30.300 -1.615 0.000 1.010 77 R HN 0.767 nan 8.270 nan 0.000 0.461 78 Q N 0.291 119.967 119.800 -0.206 0.000 2.301 78 Q HA 0.364 4.705 4.340 0.001 0.000 0.267 78 Q C -0.940 175.304 176.000 0.406 0.000 1.035 78 Q CA -0.840 55.041 55.803 0.130 0.000 0.856 78 Q CB 2.048 30.892 28.738 0.178 0.000 1.337 78 Q HN 0.357 nan 8.270 nan 0.000 0.450 79 T N 2.684 117.493 114.554 0.425 0.000 3.053 79 T HA 0.211 4.561 4.350 0.001 0.000 0.363 79 T C -0.759 174.084 174.700 0.238 0.000 1.239 79 T CA -0.483 61.821 62.100 0.340 0.000 1.071 79 T CB 0.069 69.098 68.868 0.268 0.000 1.089 79 T HN 0.426 nan 8.240 nan 0.000 0.527 80 L N 6.131 127.490 121.223 0.227 0.000 2.401 80 L HA 0.492 4.832 4.340 0.001 0.000 0.283 80 L C -0.299 176.670 176.870 0.164 0.000 1.151 80 L CA -0.513 54.465 54.840 0.230 0.000 0.942 80 L CB -0.585 41.586 42.059 0.186 0.000 1.283 80 L HN 0.454 nan 8.230 nan 0.000 0.442 81 L N 5.283 126.604 121.223 0.163 0.000 2.456 81 L HA 0.646 4.987 4.340 0.001 0.000 0.257 81 L C -1.106 175.850 176.870 0.142 0.000 1.162 81 L CA 0.007 54.913 54.840 0.110 0.000 0.808 81 L CB 1.117 43.212 42.059 0.060 0.000 1.136 81 L HN 0.524 nan 8.230 nan 0.000 0.466 82 L N 3.861 125.140 121.223 0.093 0.000 2.505 82 L HA 0.377 4.718 4.340 0.001 0.000 0.266 82 L C -0.959 175.946 176.870 0.059 0.000 0.954 82 L CA -0.085 54.800 54.840 0.075 0.000 0.852 82 L CB 1.893 43.960 42.059 0.013 0.000 1.282 82 L HN 0.466 nan 8.230 nan 0.000 0.403 83 L N 4.252 125.507 121.223 0.054 0.000 2.422 83 L HA 0.359 4.700 4.340 0.001 0.000 0.256 83 L C 0.229 177.126 176.870 0.046 0.000 1.202 83 L CA -0.321 54.545 54.840 0.043 0.000 1.119 83 L CB -0.301 41.776 42.059 0.031 0.000 1.383 83 L HN 0.469 nan 8.230 nan 0.000 0.411 84 L N 3.339 124.595 121.223 0.054 0.000 2.517 84 L HA 0.040 4.380 4.340 0.001 0.000 0.294 84 L C -1.443 175.464 176.870 0.061 0.000 1.264 84 L CA -1.090 53.787 54.840 0.063 0.000 0.839 84 L CB 0.138 42.241 42.059 0.075 0.000 1.098 84 L HN 0.291 nan 8.230 nan 0.000 0.525 85 P HA 0.021 nan 4.420 nan 0.000 0.269 85 P C -0.395 176.937 177.300 0.054 0.000 1.209 85 P CA -0.258 62.877 63.100 0.058 0.000 0.776 85 P CB 0.618 32.355 31.700 0.063 0.000 0.876 86 E N 1.156 121.382 120.200 0.043 0.000 2.463 86 E HA -0.147 4.203 4.350 0.001 0.000 0.201 86 E C 1.072 177.695 176.600 0.038 0.000 1.045 86 E CA 0.944 57.367 56.400 0.038 0.000 0.872 86 E CB -0.564 29.154 29.700 0.030 0.000 0.797 86 E HN 0.519 nan 8.360 nan 0.000 0.538 87 N N -0.131 118.594 118.700 0.043 0.000 2.338 87 N HA 0.163 4.904 4.740 0.001 0.000 0.251 87 N C 0.416 175.957 175.510 0.052 0.000 1.199 87 N CA 0.426 53.501 53.050 0.041 0.000 0.879 87 N CB 0.364 38.872 38.487 0.035 0.000 1.159 87 N HN 0.065 nan 8.380 nan 0.000 0.514 88 G N 1.963 110.802 108.800 0.066 0.000 2.829 88 G HA2 -0.207 3.753 3.960 0.001 0.000 0.628 88 G HA3 -0.207 3.753 3.960 0.001 0.000 0.628 88 G C -2.976 171.987 174.900 0.106 0.000 1.412 88 G CA -0.749 44.407 45.100 0.093 0.000 0.864 88 G HN 0.298 nan 8.290 nan 0.000 0.544 89 P HA 0.102 nan 4.420 nan 0.000 0.267 89 P C 0.071 177.433 177.300 0.103 0.000 1.200 89 P CA -0.068 63.112 63.100 0.132 0.000 0.772 89 P CB 0.673 32.512 31.700 0.233 0.000 0.855 90 N N 1.095 119.837 118.700 0.071 0.000 2.405 90 N HA 0.208 4.948 4.740 0.001 0.000 0.269 90 N C 1.660 177.194 175.510 0.041 0.000 1.249 90 N CA 0.111 53.192 53.050 0.052 0.000 0.974 90 N CB 0.249 38.762 38.487 0.043 0.000 1.204 90 N HN 0.351 nan 8.380 nan 0.000 0.565 91 A N 0.768 123.604 122.820 0.027 0.000 1.923 91 A HA -0.234 4.087 4.320 0.001 0.000 0.222 91 A C 1.549 179.139 177.584 0.010 0.000 1.258 91 A CA 3.210 55.258 52.037 0.019 0.000 0.670 91 A CB -1.267 17.737 19.000 0.008 0.000 0.834 91 A HN 0.763 nan 8.150 nan 0.000 0.470 92 A N -2.079 120.725 122.820 -0.026 0.000 2.508 92 A HA 0.531 4.851 4.320 0.001 0.000 0.257 92 A C 1.426 178.924 177.584 -0.142 0.000 1.226 92 A CA 0.141 52.139 52.037 -0.064 0.000 0.947 92 A CB -0.050 18.896 19.000 -0.090 0.000 1.079 92 A HN 0.406 nan 8.150 nan 0.000 0.531 93 I N 0.795 121.289 120.570 -0.127 0.000 2.850 93 I HA -0.195 3.976 4.170 0.001 0.000 0.266 93 I C 1.125 177.082 176.117 -0.267 0.000 1.257 93 I CA 0.640 61.803 61.300 -0.228 0.000 1.465 93 I CB -0.183 37.776 38.000 -0.069 0.000 1.091 93 I HN 0.358 nan 8.210 nan 0.000 0.467 94 N N 0.666 119.337 118.700 -0.048 0.000 2.467 94 N HA -0.051 4.689 4.740 0.001 0.000 0.184 94 N C 1.248 176.855 175.510 0.162 0.000 1.106 94 N CA 0.596 53.773 53.050 0.211 0.000 0.892 94 N CB 0.233 38.976 38.487 0.425 0.000 0.969 94 N HN 0.562 nan 8.380 nan 0.000 0.454 95 E N 1.026 121.200 120.200 -0.042 0.000 2.094 95 E HA 0.030 4.380 4.350 0.001 0.000 0.193 95 E C 1.603 178.131 176.600 -0.121 0.000 0.950 95 E CA 0.291 56.663 56.400 -0.048 0.000 0.842 95 E CB 0.013 29.664 29.700 -0.082 0.000 0.816 95 E HN 0.261 nan 8.360 nan 0.000 0.465 96 Q N 0.570 120.210 119.800 -0.266 0.000 2.124 96 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 96 Q C 2.074 178.015 176.000 -0.098 0.000 0.977 96 Q CA 0.918 56.599 55.803 -0.204 0.000 0.850 96 Q CB -0.005 28.253 28.738 -0.800 0.000 0.901 96 Q HN 0.108 nan 8.270 nan 0.000 0.429 97 L N 0.614 121.687 121.223 -0.250 0.000 2.201 97 L HA -0.147 4.194 4.340 0.001 0.000 0.212 97 L C 1.980 178.826 176.870 -0.040 0.000 1.105 97 L CA 1.250 55.933 54.840 -0.263 0.000 0.775 97 L CB -0.685 40.733 42.059 -1.069 0.000 0.913 97 L HN 0.338 nan 8.230 nan 0.000 0.440 98 L N -1.329 119.914 121.223 0.035 0.000 2.072 98 L HA -0.140 4.201 4.340 0.001 0.000 0.205 98 L C 2.136 178.999 176.870 -0.012 0.000 1.079 98 L CA 1.741 56.669 54.840 0.146 0.000 0.752 98 L CB -0.932 41.221 42.059 0.157 0.000 0.906 98 L HN 0.257 nan 8.230 nan 0.000 0.436 99 T N 1.077 115.548 114.554 -0.138 0.000 2.708 99 T HA -0.225 4.125 4.350 0.001 0.000 0.266 99 T C 2.047 176.530 174.700 -0.362 0.000 1.037 99 T CA 1.703 63.615 62.100 -0.313 0.000 1.146 99 T CB -0.361 68.168 68.868 -0.565 0.000 0.865 99 T HN 0.318 nan 8.240 nan 0.000 0.435 100 L N 1.303 122.334 121.223 -0.320 0.000 2.079 100 L HA -0.168 4.173 4.340 0.001 0.000 0.210 100 L C 2.772 179.627 176.870 -0.026 0.000 1.081 100 L CA 1.821 56.578 54.840 -0.138 0.000 0.752 100 L CB -0.705 41.423 42.059 0.114 0.000 0.896 100 L HN 0.477 nan 8.230 nan 0.000 0.433 101 T N -4.321 110.246 114.554 0.022 0.000 3.007 101 T HA -0.061 4.289 4.350 0.001 0.000 0.270 101 T C 1.610 176.323 174.700 0.022 0.000 1.107 101 T CA 0.817 62.953 62.100 0.061 0.000 1.118 101 T CB -0.467 68.471 68.868 0.117 0.000 0.889 101 T HN 0.452 nan 8.240 nan 0.000 0.506 102 G N 1.106 109.892 108.800 -0.024 0.000 2.510 102 G HA2 0.131 4.092 3.960 0.001 0.000 0.212 102 G HA3 0.131 4.092 3.960 0.001 0.000 0.212 102 G C 1.340 176.227 174.900 -0.022 0.000 1.151 102 G CA -0.106 44.975 45.100 -0.031 0.000 0.817 102 G HN 0.393 nan 8.290 nan 0.000 0.534 103 L N 0.735 121.931 121.223 -0.046 0.000 2.362 103 L HA 0.220 4.561 4.340 0.001 0.000 0.219 103 L C 1.308 178.247 176.870 0.115 0.000 1.134 103 L CA 0.438 55.279 54.840 0.002 0.000 0.807 103 L CB -1.188 40.857 42.059 -0.023 0.000 0.927 103 L HN 0.155 nan 8.230 nan 0.000 0.447 104 L N 1.345 122.631 121.223 0.105 0.000 2.559 104 L HA -0.040 4.301 4.340 0.001 0.000 0.274 104 L C 0.866 177.848 176.870 0.186 0.000 1.205 104 L CA 0.396 55.319 54.840 0.139 0.000 0.907 104 L CB 0.081 42.186 42.059 0.076 0.000 1.153 104 L HN 0.323 nan 8.230 nan 0.000 0.490 105 H N 0.526 119.625 119.070 0.047 0.000 3.218 105 H HA 0.280 4.836 4.556 0.001 0.000 0.303 105 H C -0.226 175.139 175.328 0.062 0.000 1.605 105 H CA -0.906 55.166 56.048 0.041 0.000 1.298 105 H CB 0.858 30.638 29.762 0.029 0.000 1.856 105 H HN 0.422 nan 8.280 nan 0.000 0.656 106 D N -0.525 119.887 120.400 0.020 0.000 2.289 106 D HA -0.074 4.566 4.640 0.001 0.000 0.207 106 D C 0.756 177.005 176.300 -0.085 0.000 0.966 106 D CA 0.502 54.486 54.000 -0.026 0.000 0.868 106 D CB 0.102 40.935 40.800 0.055 0.000 0.943 106 D HN 0.376 nan 8.370 nan 0.000 0.514 107 D N 0.121 120.384 120.400 -0.228 0.000 2.224 107 D HA -0.065 4.575 4.640 0.001 0.000 0.205 107 D C 0.745 176.911 176.300 -0.223 0.000 0.965 107 D CA 0.152 54.022 54.000 -0.217 0.000 0.852 107 D CB 0.132 40.866 40.800 -0.109 0.000 0.947 107 D HN 0.160 nan 8.370 nan 0.000 0.494 108 L N 1.671 122.632 121.223 -0.435 0.000 2.278 108 L HA 0.242 4.582 4.340 0.001 0.000 0.287 108 L C -0.782 176.125 176.870 0.063 0.000 1.072 108 L CA -0.515 54.240 54.840 -0.141 0.000 0.819 108 L CB 0.789 42.708 42.059 -0.234 0.000 1.176 108 L HN -0.188 nan 8.230 nan 0.000 0.435 109 L N 6.492 127.867 121.223 0.254 0.000 2.288 109 L HA 0.415 4.755 4.340 0.001 0.000 0.283 109 L C -0.670 176.285 176.870 0.141 0.000 1.072 109 L CA -0.317 54.636 54.840 0.188 0.000 0.862 109 L CB 0.681 42.804 42.059 0.107 0.000 1.245 109 L HN 0.689 nan 8.230 nan 0.000 0.432 110 L N 6.045 127.346 121.223 0.129 0.000 2.453 110 L HA 0.382 4.722 4.340 0.001 0.000 0.272 110 L C -0.549 176.406 176.870 0.141 0.000 1.182 110 L CA 0.832 55.747 54.840 0.125 0.000 0.858 110 L CB 0.262 42.390 42.059 0.114 0.000 1.120 110 L HN 0.575 nan 8.230 nan 0.000 0.474 111 I N 5.969 126.610 120.570 0.118 0.000 2.503 111 I HA 0.268 4.439 4.170 0.001 0.000 0.282 111 I C -0.856 175.326 176.117 0.108 0.000 1.059 111 I CA -0.597 60.774 61.300 0.118 0.000 1.081 111 I CB 1.648 39.676 38.000 0.047 0.000 1.210 111 I HN 0.267 nan 8.210 nan 0.000 0.450 112 V N 6.323 126.317 119.914 0.132 0.000 2.617 112 V HA 0.595 4.715 4.120 0.001 0.000 0.298 112 V C 0.166 176.329 176.094 0.115 0.000 1.048 112 V CA -0.513 61.857 62.300 0.118 0.000 0.964 112 V CB 2.050 33.964 31.823 0.150 0.000 1.004 112 V HN 0.699 nan 8.190 nan 0.000 0.466 113 R N 0.854 121.411 120.500 0.094 0.000 2.799 113 R HA 0.777 5.118 4.340 0.001 0.000 0.270 113 R C -0.180 176.167 176.300 0.078 0.000 1.010 113 R CA 0.351 56.500 56.100 0.082 0.000 0.916 113 R CB 2.348 32.683 30.300 0.058 0.000 1.228 113 R HN 1.006 nan 8.270 nan 0.000 0.469 114 G N 1.155 109.996 108.800 0.068 0.000 2.439 114 G HA2 -0.007 3.954 3.960 0.001 0.000 0.186 114 G HA3 -0.007 3.954 3.960 0.001 0.000 0.186 114 G C -1.852 173.081 174.900 0.054 0.000 1.260 114 G CA -0.415 44.722 45.100 0.062 0.000 1.020 114 G HN 0.700 nan 8.290 nan 0.000 0.470 115 N N -0.105 118.627 118.700 0.052 0.000 2.531 115 N HA 0.593 5.334 4.740 0.001 0.000 0.290 115 N C -0.297 175.235 175.510 0.037 0.000 1.257 115 N CA -0.721 52.352 53.050 0.039 0.000 0.863 115 N CB 1.005 39.510 38.487 0.031 0.000 1.320 115 N HN 0.784 nan 8.380 nan 0.000 0.538 116 K N 0.342 120.753 120.400 0.020 0.000 2.502 116 K HA -0.133 4.188 4.320 0.001 0.000 0.268 116 K C -0.566 176.038 176.600 0.007 0.000 1.025 116 K CA 0.312 56.602 56.287 0.005 0.000 1.139 116 K CB -0.407 32.091 32.500 -0.004 0.000 0.810 116 K HN 0.670 nan 8.250 nan 0.000 0.483 117 L N 4.687 125.905 121.223 -0.009 0.000 2.578 117 L HA -0.051 4.290 4.340 0.001 0.000 0.279 117 L C -0.234 176.608 176.870 -0.047 0.000 1.227 117 L CA 0.290 55.114 54.840 -0.028 0.000 0.900 117 L CB 0.230 42.213 42.059 -0.126 0.000 1.144 117 L HN 0.851 nan 8.230 nan 0.000 0.496 118 S N 6.483 122.173 115.700 -0.016 0.000 3.448 118 S HA -0.104 4.366 4.470 0.001 0.000 0.408 118 S C 0.993 175.559 174.600 -0.057 0.000 1.128 118 S CA -0.334 57.855 58.200 -0.017 0.000 1.339 118 S CB -0.008 63.200 63.200 0.013 0.000 0.915 118 S HN 0.619 nan 8.310 nan 0.000 0.546 119 K N 3.030 123.402 120.400 -0.048 0.000 2.384 119 K HA -0.367 3.953 4.320 0.001 0.000 0.197 119 K C 1.638 178.188 176.600 -0.083 0.000 0.769 119 K CA 2.447 58.701 56.287 -0.056 0.000 1.051 119 K CB -1.388 31.090 32.500 -0.036 0.000 1.156 119 K HN 0.792 nan 8.250 nan 0.000 0.594 120 A N 0.093 122.865 122.820 -0.080 0.000 2.358 120 A HA 0.056 4.377 4.320 0.001 0.000 0.223 120 A C 1.845 179.357 177.584 -0.119 0.000 1.218 120 A CA -0.071 51.909 52.037 -0.095 0.000 0.942 120 A CB 0.302 19.263 19.000 -0.064 0.000 1.005 120 A HN 0.300 nan 8.150 nan 0.000 0.514 121 Q N 0.995 120.734 119.800 -0.101 0.000 2.268 121 Q HA -0.269 4.071 4.340 0.001 0.000 0.210 121 Q C 1.110 176.996 176.000 -0.190 0.000 0.988 121 Q CA 1.777 57.523 55.803 -0.096 0.000 0.883 121 Q CB -0.520 28.193 28.738 -0.043 0.000 0.911 121 Q HN 0.835 nan 8.270 nan 0.000 0.430 122 E N 1.082 121.099 120.200 -0.305 0.000 2.355 122 E HA -0.240 4.110 4.350 0.001 0.000 0.209 122 E C 1.413 177.680 176.600 -0.556 0.000 1.050 122 E CA 1.187 57.225 56.400 -0.603 0.000 0.843 122 E CB -0.379 28.913 29.700 -0.681 0.000 0.742 122 E HN 0.567 nan 8.360 nan 0.000 0.489 123 N N 1.275 119.796 118.700 -0.297 0.000 2.364 123 N HA -0.095 4.645 4.740 0.001 0.000 0.183 123 N C 0.745 176.140 175.510 -0.191 0.000 1.022 123 N CA 0.794 53.732 53.050 -0.187 0.000 0.883 123 N CB -0.373 38.047 38.487 -0.112 0.000 0.965 123 N HN 0.087 nan 8.380 nan 0.000 0.438 124 A N 1.185 123.848 122.820 -0.261 0.000 2.616 124 A HA 0.197 4.517 4.320 0.001 0.000 0.234 124 A C 1.670 179.090 177.584 -0.273 0.000 1.024 124 A CA 0.564 52.464 52.037 -0.229 0.000 0.758 124 A CB 0.020 18.896 19.000 -0.207 0.000 0.939 124 A HN 0.398 nan 8.150 nan 0.000 0.510 125 A N 3.531 126.333 122.820 -0.029 0.000 1.971 125 A HA -0.214 4.106 4.320 0.001 0.000 0.222 125 A C 1.889 179.505 177.584 0.053 0.000 1.182 125 A CA 2.197 54.248 52.037 0.024 0.000 0.649 125 A CB -0.914 18.137 19.000 0.084 0.000 0.818 125 A HN 1.270 nan 8.150 nan 0.000 0.458 126 W N -1.905 119.431 121.300 0.059 0.000 2.381 126 W HA -0.141 4.520 4.660 0.001 0.000 0.321 126 W C 1.947 178.506 176.519 0.067 0.000 1.196 126 W CA 0.886 58.263 57.345 0.054 0.000 1.304 126 W CB -1.709 27.791 29.460 0.068 0.000 1.166 126 W HN 0.323 nan 8.180 nan 0.000 0.473 127 F N 3.148 122.641 119.950 -0.761 0.000 2.141 127 F HA -0.296 4.231 4.527 0.000 0.000 0.300 127 F C 2.399 178.028 175.800 -0.285 0.000 1.079 127 F CA 3.389 60.999 58.000 -0.650 0.000 1.264 127 F CB -0.615 37.742 39.000 -1.072 0.000 1.011 127 F HN -0.148 nan 8.300 nan 0.000 0.487 128 T N 0.513 114.983 114.554 -0.139 0.000 2.652 128 T HA -0.233 4.118 4.350 0.001 0.000 0.267 128 T C 2.226 176.848 174.700 -0.130 0.000 1.039 128 T CA 1.650 63.696 62.100 -0.091 0.000 1.153 128 T CB -1.002 67.842 68.868 -0.041 0.000 0.863 128 T HN 0.411 nan 8.240 nan 0.000 0.428 129 A N 1.455 124.230 122.820 -0.074 0.000 1.851 129 A HA -0.054 4.266 4.320 0.001 0.000 0.216 129 A C 2.365 179.893 177.584 -0.093 0.000 1.195 129 A CA 1.514 53.521 52.037 -0.050 0.000 0.622 129 A CB -1.068 17.938 19.000 0.011 0.000 0.831 129 A HN 0.474 nan 8.150 nan 0.000 0.444 130 L N -0.911 120.242 121.223 -0.117 0.000 1.990 130 L HA -0.270 4.070 4.340 0.001 0.000 0.213 130 L C 2.987 179.711 176.870 -0.245 0.000 1.072 130 L CA 1.186 55.935 54.840 -0.151 0.000 0.755 130 L CB -1.032 40.936 42.059 -0.151 0.000 0.889 130 L HN 0.518 nan 8.230 nan 0.000 0.432 131 A N 1.056 123.625 122.820 -0.419 0.000 1.762 131 A HA -0.417 3.904 4.320 0.001 0.000 0.285 131 A C 2.020 179.473 177.584 -0.218 0.000 2.926 131 A CA 2.943 54.739 52.037 -0.403 0.000 0.873 131 A CB -1.364 17.453 19.000 -0.304 0.000 0.820 131 A HN 0.647 nan 8.150 nan 0.000 0.524 132 N N -1.092 117.521 118.700 -0.144 0.000 2.142 132 N HA -0.137 4.603 4.740 0.001 0.000 0.186 132 N C 1.827 177.283 175.510 -0.090 0.000 1.023 132 N CA 1.500 54.492 53.050 -0.096 0.000 0.852 132 N CB -0.348 38.100 38.487 -0.066 0.000 0.998 132 N HN 0.695 nan 8.380 nan 0.000 0.424 133 R N 1.316 121.761 120.500 -0.093 0.000 2.313 133 R HA 0.034 4.374 4.340 0.001 0.000 0.199 133 R C 0.328 176.569 176.300 -0.099 0.000 0.958 133 R CA 0.084 56.139 56.100 -0.075 0.000 1.047 133 R CB 0.271 30.542 30.300 -0.048 0.000 0.955 133 R HN 0.266 nan 8.270 nan 0.000 0.481 134 S N -1.736 113.876 115.700 -0.146 0.000 2.806 134 S HA 0.574 5.044 4.470 0.001 0.000 0.315 134 S C -0.515 173.927 174.600 -0.263 0.000 1.127 134 S CA -0.928 57.148 58.200 -0.206 0.000 0.918 134 S CB 2.130 65.218 63.200 -0.187 0.000 1.240 134 S HN -0.128 nan 8.310 nan 0.000 0.552 135 V N 1.175 120.837 119.914 -0.421 0.000 2.680 135 V HA 0.566 4.686 4.120 0.001 0.000 0.309 135 V C -0.744 175.182 176.094 -0.280 0.000 1.052 135 V CA -0.537 61.520 62.300 -0.405 0.000 0.908 135 V CB 1.550 32.980 31.823 -0.655 0.000 1.001 135 V HN 0.944 nan 8.190 nan 0.000 0.431 136 Q N 3.351 123.071 119.800 -0.132 0.000 2.456 136 Q HA 0.492 4.832 4.340 0.001 0.000 0.252 136 Q C -1.478 174.502 176.000 -0.033 0.000 1.042 136 Q CA -0.414 55.365 55.803 -0.039 0.000 0.766 136 Q CB 1.683 30.431 28.738 0.018 0.000 1.196 136 Q HN 0.622 nan 8.270 nan 0.000 0.504 137 V N 3.689 123.606 119.914 0.004 0.000 2.470 137 V HA 0.126 4.246 4.120 0.001 0.000 0.276 137 V C 0.387 176.448 176.094 -0.055 0.000 1.040 137 V CA -0.022 62.279 62.300 0.002 0.000 1.008 137 V CB 1.172 33.043 31.823 0.079 0.000 0.990 137 V HN 0.747 nan 8.190 nan 0.000 0.477 138 T N 4.628 119.073 114.554 -0.181 0.000 3.455 138 T HA 0.044 4.394 4.350 0.001 0.000 0.286 138 T C 0.955 175.559 174.700 -0.160 0.000 1.157 138 T CA -0.217 61.718 62.100 -0.274 0.000 1.090 138 T CB -0.389 68.062 68.868 -0.696 0.000 1.112 138 T HN 0.842 nan 8.240 nan 0.000 0.779 139 C N 2.139 121.407 119.300 -0.054 0.000 2.576 139 C HA 0.121 4.581 4.460 0.001 0.000 0.267 139 C C 1.712 176.706 174.990 0.006 0.000 1.364 139 C CA -0.498 58.519 59.018 -0.002 0.000 1.723 139 C CB -1.553 26.197 27.740 0.017 0.000 1.778 139 C HN 0.758 nan 8.230 nan 0.000 0.572 140 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 140 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 140 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 140 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 140 Q HN 0.000 nan 8.270 nan 0.000 0.481