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 1xg8_1_A DATA FIRST_RESID -8 DATA SEQUENCE ANLYFQSNAV VVYGADVICA SCVNAPTSKD IYDWLQPLLK RKYPNISFKY DATA SEQUENCE TYIDITKDXX XLTDHDLQFI ERIEQDELFY PLITMNDEYV ADGYIQTKQI DATA SEQUENCE TRFIDQKLVN E 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 -8 A HA 0.000 nan 4.320 nan 0.000 0.244 -8 A C 0.000 177.643 177.584 0.099 0.000 1.274 -8 A CA 0.000 52.106 52.037 0.115 0.000 0.836 -8 A CB 0.000 19.037 19.000 0.062 0.000 0.831 -7 N N 0.703 119.477 118.700 0.122 0.000 2.336 -7 N HA 0.530 5.270 4.740 -0.001 0.000 0.290 -7 N C 0.555 175.971 175.510 -0.158 0.000 1.058 -7 N CA -0.807 52.196 53.050 -0.079 0.000 0.865 -7 N CB 1.352 39.627 38.487 -0.353 0.000 1.581 -7 N HN 0.514 nan 8.380 nan 0.000 0.480 -6 L N 2.033 123.080 121.223 -0.293 0.000 2.187 -6 L HA -0.159 4.181 4.340 -0.001 0.000 0.213 -6 L C 0.793 177.362 176.870 -0.501 0.000 1.100 -6 L CA 1.235 55.820 54.840 -0.425 0.000 0.765 -6 L CB -0.333 41.370 42.059 -0.594 0.000 0.904 -6 L HN 0.721 nan 8.230 nan 0.000 0.437 -5 Y N -2.364 117.777 120.300 -0.265 0.000 2.523 -5 Y HA -0.014 4.536 4.550 -0.001 0.000 0.279 -5 Y C 1.926 177.738 175.900 -0.146 0.000 1.139 -5 Y CA 0.121 58.073 58.100 -0.247 0.000 1.296 -5 Y CB -0.247 38.037 38.460 -0.294 0.000 1.045 -5 Y HN 0.016 nan 8.280 nan 0.000 0.538 -4 F N 0.478 120.456 119.950 0.047 0.000 2.502 -4 F HA -0.018 4.509 4.527 0.000 0.000 0.298 -4 F C 1.072 176.866 175.800 -0.009 0.000 1.111 -4 F CA 0.357 58.369 58.000 0.021 0.000 1.445 -4 F CB -0.202 38.804 39.000 0.010 0.000 1.081 -4 F HN 0.093 nan 8.300 nan 0.000 0.558 -3 Q N -1.923 117.953 119.800 0.127 0.000 2.687 -3 Q HA 0.244 4.584 4.340 -0.001 0.000 0.295 -3 Q C -0.855 175.116 176.000 -0.048 0.000 0.920 -3 Q CA -0.780 55.050 55.803 0.044 0.000 0.766 -3 Q CB 1.021 29.789 28.738 0.049 0.000 1.467 -3 Q HN -0.156 nan 8.270 nan 0.000 0.415 -2 S N 1.386 117.055 115.700 -0.052 0.000 2.516 -2 S HA 0.228 4.698 4.470 -0.001 0.000 0.282 -2 S C -0.368 174.165 174.600 -0.112 0.000 1.286 -2 S CA -0.210 57.927 58.200 -0.106 0.000 1.066 -2 S CB -0.379 62.789 63.200 -0.053 0.000 0.884 -2 S HN 0.463 nan 8.310 nan 0.000 0.491 -1 N N 2.129 120.708 118.700 -0.203 0.000 2.458 -1 N HA 0.391 5.131 4.740 -0.001 0.000 0.270 -1 N C -0.305 175.186 175.510 -0.031 0.000 1.102 -1 N CA -0.273 52.712 53.050 -0.108 0.000 0.967 -1 N CB 0.746 39.144 38.487 -0.148 0.000 1.078 -1 N HN 0.674 nan 8.380 nan 0.000 0.471 0 A N 2.535 125.345 122.820 -0.018 0.000 2.444 0 A HA 0.250 4.569 4.320 -0.001 0.000 0.287 0 A C -0.199 177.350 177.584 -0.059 0.000 1.195 0 A CA -0.373 51.645 52.037 -0.031 0.000 0.858 0 A CB -0.147 18.860 19.000 0.011 0.000 1.117 0 A HN 0.491 nan 8.150 nan 0.000 0.521 1 V N 4.725 124.541 119.914 -0.164 0.000 2.347 1 V HA 0.394 4.514 4.120 -0.001 0.000 0.280 1 V C -0.058 175.971 176.094 -0.110 0.000 1.021 1 V CA -0.347 61.829 62.300 -0.208 0.000 0.847 1 V CB 1.233 32.769 31.823 -0.478 0.000 0.990 1 V HN 0.609 nan 8.190 nan 0.000 0.444 2 V N 5.310 125.171 119.914 -0.089 0.000 2.769 2 V HA 0.573 4.693 4.120 -0.001 0.000 0.312 2 V C -0.379 175.648 176.094 -0.111 0.000 1.061 2 V CA -0.731 61.496 62.300 -0.121 0.000 0.931 2 V CB 2.414 34.050 31.823 -0.312 0.000 1.010 2 V HN 0.532 nan 8.190 nan 0.000 0.433 3 V N 3.878 123.766 119.914 -0.043 0.000 2.376 3 V HA 0.444 4.563 4.120 -0.001 0.000 0.287 3 V C -1.203 174.828 176.094 -0.106 0.000 1.015 3 V CA -0.634 61.722 62.300 0.093 0.000 0.834 3 V CB 1.319 33.400 31.823 0.430 0.000 1.001 3 V HN 0.741 nan 8.190 nan 0.000 0.428 4 Y N 3.309 123.636 120.300 0.044 0.000 2.320 4 Y HA 0.798 5.348 4.550 -0.001 0.000 0.334 4 Y C 0.902 176.801 175.900 -0.001 0.000 1.055 4 Y CA 0.483 58.551 58.100 -0.053 0.000 1.143 4 Y CB 1.957 40.404 38.460 -0.021 0.000 1.193 4 Y HN 0.790 nan 8.280 nan 0.000 0.477 5 G N 0.255 109.023 108.800 -0.053 0.000 2.435 5 G HA2 0.715 4.674 3.960 -0.001 0.000 0.296 5 G HA3 0.715 4.674 3.960 -0.001 0.000 0.296 5 G C -1.916 172.782 174.900 -0.336 0.000 1.240 5 G CA -0.202 44.840 45.100 -0.097 0.000 0.872 5 G HN 0.836 nan 8.290 nan 0.000 0.480 6 A N -1.208 121.513 122.820 -0.166 0.000 2.609 6 A HA 0.668 4.988 4.320 -0.001 0.000 0.291 6 A C -0.414 177.248 177.584 0.130 0.000 1.096 6 A CA 0.282 52.264 52.037 -0.091 0.000 0.684 6 A CB 1.487 20.315 19.000 -0.286 0.000 1.282 6 A HN 0.613 nan 8.150 nan 0.000 0.412 7 D N -0.294 120.169 120.400 0.104 0.000 2.352 7 D HA 0.208 4.847 4.640 -0.001 0.000 0.232 7 D C 0.366 176.714 176.300 0.080 0.000 1.055 7 D CA 1.365 55.420 54.000 0.092 0.000 0.891 7 D CB -0.181 40.656 40.800 0.062 0.000 0.897 7 D HN 0.704 nan 8.370 nan 0.000 0.529 8 V N -1.960 118.020 119.914 0.110 0.000 3.001 8 V HA 0.547 4.667 4.120 -0.001 0.000 0.314 8 V C 0.125 176.337 176.094 0.197 0.000 1.099 8 V CA -1.326 61.042 62.300 0.113 0.000 0.989 8 V CB 1.619 33.495 31.823 0.088 0.000 1.040 8 V HN -0.226 nan 8.190 nan 0.000 0.434 9 I N 1.561 122.198 120.570 0.112 0.000 2.662 9 I HA 0.353 4.523 4.170 -0.001 0.000 0.291 9 I C 0.676 176.776 176.117 -0.027 0.000 1.046 9 I CA 0.227 61.554 61.300 0.046 0.000 1.361 9 I CB 0.769 38.747 38.000 -0.037 0.000 1.429 9 I HN 0.920 nan 8.210 nan 0.000 0.558 10 C N 5.408 124.489 119.300 -0.366 0.000 2.482 10 C HA 0.538 4.997 4.460 -0.001 0.000 0.378 10 C C 1.848 176.601 174.990 -0.395 0.000 1.284 10 C CA -0.186 58.456 59.018 -0.626 0.000 1.826 10 C CB -0.759 26.224 27.740 -1.261 0.000 2.473 10 C HN 0.975 nan 8.230 nan 0.000 0.562 11 A N 4.634 127.292 122.820 -0.270 0.000 1.927 11 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 11 A C 2.291 179.695 177.584 -0.300 0.000 1.185 11 A CA 2.548 54.454 52.037 -0.219 0.000 0.639 11 A CB -0.803 18.107 19.000 -0.149 0.000 0.820 11 A HN 0.947 nan 8.150 nan 0.000 0.451 12 S N -1.692 113.706 115.700 -0.503 0.000 2.515 12 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 12 S C 0.688 174.970 174.600 -0.530 0.000 0.987 12 S CA 0.894 58.707 58.200 -0.645 0.000 0.936 12 S CB -0.645 61.708 63.200 -1.412 0.000 0.766 12 S HN 0.915 nan 8.310 nan 0.000 0.528 13 C N -0.495 118.486 119.300 -0.531 0.000 3.482 13 C HA 0.520 4.979 4.460 -0.001 0.000 0.208 13 C C 1.378 176.152 174.990 -0.360 0.000 1.306 13 C CA -1.214 57.451 59.018 -0.590 0.000 1.254 13 C CB -1.331 25.692 27.740 -1.194 0.000 1.832 13 C HN 0.115 nan 8.230 nan 0.000 0.554 14 V N 1.886 121.699 119.914 -0.168 0.000 2.332 14 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 14 V C 2.226 178.292 176.094 -0.046 0.000 1.055 14 V CA 2.364 64.604 62.300 -0.099 0.000 1.038 14 V CB -0.222 31.570 31.823 -0.052 0.000 0.651 14 V HN 0.767 nan 8.190 nan 0.000 0.450 15 N N 0.006 118.727 118.700 0.035 0.000 2.446 15 N HA 0.105 4.844 4.740 -0.001 0.000 0.179 15 N C 0.825 176.379 175.510 0.074 0.000 1.054 15 N CA 0.765 53.853 53.050 0.064 0.000 0.905 15 N CB -0.115 38.430 38.487 0.097 0.000 0.973 15 N HN 0.502 nan 8.380 nan 0.000 0.448 16 A N 2.145 125.006 122.820 0.069 0.000 2.386 16 A HA 0.328 4.647 4.320 -0.001 0.000 0.246 16 A C -1.985 175.566 177.584 -0.054 0.000 1.089 16 A CA -0.737 51.314 52.037 0.024 0.000 0.790 16 A CB -0.535 18.335 19.000 -0.218 0.000 1.042 16 A HN -0.013 nan 8.150 nan 0.000 0.497 17 P HA 0.131 nan 4.420 nan 0.000 0.266 17 P C 0.380 177.646 177.300 -0.056 0.000 1.195 17 P CA 0.212 63.262 63.100 -0.083 0.000 0.768 17 P CB 0.390 31.995 31.700 -0.158 0.000 0.838 18 T N 1.288 115.827 114.554 -0.026 0.000 2.734 18 T HA 0.018 4.368 4.350 -0.001 0.000 0.314 18 T C 1.591 176.330 174.700 0.066 0.000 1.057 18 T CA 0.126 62.239 62.100 0.021 0.000 1.047 18 T CB 0.166 69.046 68.868 0.020 0.000 0.991 18 T HN 0.253 nan 8.240 nan 0.000 0.540 19 S N 1.089 116.874 115.700 0.142 0.000 2.368 19 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 19 S C 2.026 176.675 174.600 0.082 0.000 1.029 19 S CA 1.099 59.424 58.200 0.209 0.000 0.988 19 S CB -0.141 63.285 63.200 0.376 0.000 0.838 19 S HN 0.594 nan 8.310 nan 0.000 0.462 20 K N 0.928 121.289 120.400 -0.066 0.000 2.148 20 K HA -0.057 4.263 4.320 -0.001 0.000 0.204 20 K C 1.550 178.148 176.600 -0.002 0.000 1.050 20 K CA 1.191 57.365 56.287 -0.187 0.000 0.942 20 K CB -0.158 32.198 32.500 -0.240 0.000 0.724 20 K HN 0.267 nan 8.250 nan 0.000 0.446 21 D N 1.243 121.654 120.400 0.019 0.000 2.084 21 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 21 D C 1.932 178.301 176.300 0.114 0.000 0.990 21 D CA 0.994 55.017 54.000 0.038 0.000 0.826 21 D CB -0.109 40.682 40.800 -0.014 0.000 0.971 21 D HN 0.040 nan 8.370 nan 0.000 0.453 22 I N 0.494 121.137 120.570 0.121 0.000 2.208 22 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 22 I C 2.410 178.739 176.117 0.353 0.000 1.097 22 I CA 1.042 62.493 61.300 0.253 0.000 1.363 22 I CB -1.170 36.947 38.000 0.194 0.000 1.051 22 I HN 0.083 nan 8.210 nan 0.000 0.413 23 Y N 2.068 122.432 120.300 0.106 0.000 2.224 23 Y HA -0.261 4.289 4.550 -0.000 0.000 0.289 23 Y C 2.215 178.107 175.900 -0.013 0.000 1.146 23 Y CA 1.830 59.959 58.100 0.047 0.000 1.182 23 Y CB -0.090 38.337 38.460 -0.055 0.000 0.983 23 Y HN 0.201 nan 8.280 nan 0.000 0.524 24 D N -1.122 119.356 120.400 0.131 0.000 2.234 24 D HA -0.154 4.485 4.640 -0.001 0.000 0.205 24 D C 1.614 177.921 176.300 0.011 0.000 0.962 24 D CA 1.067 55.076 54.000 0.015 0.000 0.855 24 D CB -0.672 40.166 40.800 0.064 0.000 0.951 24 D HN 0.625 nan 8.370 nan 0.000 0.500 25 W N 1.038 122.275 121.300 -0.105 0.000 2.443 25 W HA -0.055 4.605 4.660 -0.001 0.000 0.296 25 W C 1.813 178.255 176.519 -0.129 0.000 1.202 25 W CA 0.427 57.716 57.345 -0.093 0.000 1.312 25 W CB -0.471 28.960 29.460 -0.048 0.000 1.120 25 W HN -0.104 nan 8.180 nan 0.000 0.536 26 L N 1.561 122.662 121.223 -0.203 0.000 2.042 26 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 26 L C 2.545 179.101 176.870 -0.524 0.000 1.076 26 L CA 2.362 56.892 54.840 -0.516 0.000 0.749 26 L CB -1.288 40.673 42.059 -0.164 0.000 0.893 26 L HN 0.165 nan 8.230 nan 0.000 0.432 27 Q N -0.690 118.734 119.800 -0.626 0.000 2.030 27 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 27 Q C -0.302 175.432 176.000 -0.443 0.000 0.986 27 Q CA 2.558 57.860 55.803 -0.836 0.000 0.843 27 Q CB -1.161 26.990 28.738 -0.979 0.000 0.904 27 Q HN 0.438 nan 8.270 nan 0.000 0.420 28 P HA -0.148 nan 4.420 nan 0.000 0.216 28 P C 1.190 178.349 177.300 -0.235 0.000 1.153 28 P CA 0.727 63.692 63.100 -0.224 0.000 0.844 28 P CB -0.009 31.591 31.700 -0.168 0.000 0.787 29 L N -0.413 120.580 121.223 -0.383 0.000 1.978 29 L HA -0.215 4.125 4.340 -0.001 0.000 0.218 29 L C 2.163 178.890 176.870 -0.237 0.000 1.075 29 L CA 2.047 56.640 54.840 -0.412 0.000 0.767 29 L CB -1.377 40.193 42.059 -0.816 0.000 0.890 29 L HN -0.127 nan 8.230 nan 0.000 0.434 30 L N -0.670 120.420 121.223 -0.222 0.000 2.093 30 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 30 L C 2.618 179.568 176.870 0.134 0.000 1.085 30 L CA 1.628 56.449 54.840 -0.032 0.000 0.755 30 L CB -0.793 41.057 42.059 -0.347 0.000 0.904 30 L HN 0.385 nan 8.230 nan 0.000 0.435 31 K N 0.814 121.251 120.400 0.062 0.000 2.209 31 K HA -0.228 4.092 4.320 -0.001 0.000 0.204 31 K C 2.292 178.919 176.600 0.046 0.000 1.048 31 K CA 1.354 57.700 56.287 0.097 0.000 0.940 31 K CB 0.080 32.596 32.500 0.028 0.000 0.729 31 K HN 0.195 nan 8.250 nan 0.000 0.451 32 R N 0.407 120.895 120.500 -0.020 0.000 2.090 32 R HA 0.013 4.353 4.340 -0.001 0.000 0.219 32 R C 1.703 177.943 176.300 -0.099 0.000 1.100 32 R CA 0.937 57.005 56.100 -0.053 0.000 0.991 32 R CB 0.165 30.418 30.300 -0.077 0.000 0.893 32 R HN 0.033 nan 8.270 nan 0.000 0.443 33 K N -0.782 119.516 120.400 -0.169 0.000 2.243 33 K HA -0.034 4.286 4.320 -0.001 0.000 0.201 33 K C -0.149 176.056 176.600 -0.658 0.000 1.051 33 K CA 0.830 56.857 56.287 -0.433 0.000 0.970 33 K CB 0.389 32.552 32.500 -0.562 0.000 0.755 33 K HN 0.195 nan 8.250 nan 0.000 0.465 34 Y N -0.151 120.201 120.300 0.087 0.000 2.562 34 Y HA 0.226 4.776 4.550 -0.001 0.000 0.363 34 Y C -2.190 173.801 175.900 0.151 0.000 0.991 34 Y CA -2.247 55.940 58.100 0.145 0.000 1.121 34 Y CB 1.036 39.639 38.460 0.238 0.000 1.159 34 Y HN -0.009 nan 8.280 nan 0.000 0.651 35 P HA -0.159 nan 4.420 nan 0.000 0.216 35 P C 0.820 178.195 177.300 0.125 0.000 1.150 35 P CA 1.572 64.742 63.100 0.116 0.000 0.843 35 P CB 0.391 32.124 31.700 0.055 0.000 0.787 36 N N -0.975 117.819 118.700 0.155 0.000 2.398 36 N HA 0.087 4.827 4.740 -0.001 0.000 0.188 36 N C 0.486 176.112 175.510 0.193 0.000 1.122 36 N CA 0.384 53.525 53.050 0.152 0.000 0.866 36 N CB 0.322 38.888 38.487 0.131 0.000 0.970 36 N HN 0.267 nan 8.380 nan 0.000 0.462 37 I N 0.889 121.530 120.570 0.117 0.000 2.460 37 I HA 0.142 4.312 4.170 -0.001 0.000 0.298 37 I C 0.213 176.132 176.117 -0.330 0.000 0.989 37 I CA -0.737 60.456 61.300 -0.179 0.000 1.173 37 I CB 1.620 39.364 38.000 -0.427 0.000 1.338 37 I HN -0.094 nan 8.210 nan 0.000 0.456 38 S N 5.100 120.542 115.700 -0.430 0.000 2.462 38 S HA 0.704 5.173 4.470 -0.001 0.000 0.294 38 S C -0.887 173.372 174.600 -0.567 0.000 1.144 38 S CA -0.571 57.441 58.200 -0.313 0.000 1.088 38 S CB 0.778 63.900 63.200 -0.131 0.000 1.009 38 S HN 0.319 nan 8.310 nan 0.000 0.484 39 F N 1.348 121.262 119.950 -0.059 0.000 2.546 39 F HA 0.597 5.123 4.527 -0.001 0.000 0.320 39 F C 0.169 175.829 175.800 -0.234 0.000 1.076 39 F CA -0.893 56.963 58.000 -0.241 0.000 0.928 39 F CB 2.354 41.104 39.000 -0.416 0.000 1.189 39 F HN 0.670 nan 8.300 nan 0.000 0.465 40 K N 1.680 121.988 120.400 -0.153 0.000 2.376 40 K HA 0.636 4.955 4.320 -0.001 0.000 0.257 40 K C -2.083 174.388 176.600 -0.215 0.000 0.939 40 K CA -0.801 55.454 56.287 -0.053 0.000 0.809 40 K CB 1.581 34.082 32.500 0.002 0.000 1.121 40 K HN 0.481 nan 8.250 nan 0.000 0.425 41 Y N 0.808 121.139 120.300 0.052 0.000 2.361 41 Y HA 0.440 4.989 4.550 -0.001 0.000 0.332 41 Y C -0.000 176.010 175.900 0.184 0.000 1.101 41 Y CA -0.581 57.543 58.100 0.039 0.000 1.137 41 Y CB 2.533 40.886 38.460 -0.178 0.000 1.207 41 Y HN 0.591 nan 8.280 nan 0.000 0.463 42 T N 2.200 116.990 114.554 0.394 0.000 2.952 42 T HA 0.283 4.632 4.350 -0.001 0.000 0.305 42 T C -2.089 172.810 174.700 0.331 0.000 1.064 42 T CA -0.784 61.503 62.100 0.313 0.000 1.008 42 T CB 1.086 70.011 68.868 0.096 0.000 1.078 42 T HN 0.423 nan 8.240 nan 0.000 0.459 43 Y N 3.103 123.357 120.300 -0.077 0.000 2.341 43 Y HA 0.730 5.279 4.550 -0.001 0.000 0.338 43 Y C -1.311 174.447 175.900 -0.236 0.000 0.965 43 Y CA -1.466 56.433 58.100 -0.334 0.000 1.108 43 Y CB 0.739 38.679 38.460 -0.866 0.000 1.180 43 Y HN 0.595 nan 8.280 nan 0.000 0.458 44 I N 6.399 126.489 120.570 -0.800 0.000 2.411 44 I HA 0.172 4.341 4.170 -0.001 0.000 0.284 44 I C -0.773 174.876 176.117 -0.780 0.000 1.012 44 I CA -0.726 60.195 61.300 -0.633 0.000 1.119 44 I CB 1.203 38.989 38.000 -0.357 0.000 1.261 44 I HN 0.576 nan 8.210 nan 0.000 0.448 45 D N 7.634 127.612 120.400 -0.702 0.000 2.336 45 D HA 0.111 4.751 4.640 -0.001 0.000 0.249 45 D C 1.305 177.454 176.300 -0.250 0.000 1.213 45 D CA -0.266 53.447 54.000 -0.478 0.000 0.870 45 D CB 1.085 41.728 40.800 -0.262 0.000 1.076 45 D HN 0.595 nan 8.370 nan 0.000 0.483 46 I N 1.024 121.459 120.570 -0.225 0.000 3.164 46 I HA -0.122 4.047 4.170 -0.001 0.000 0.278 46 I C 0.795 176.847 176.117 -0.108 0.000 1.320 46 I CA 0.324 61.545 61.300 -0.133 0.000 1.422 46 I CB -0.186 37.725 38.000 -0.149 0.000 1.066 46 I HN 0.092 nan 8.210 nan 0.000 0.503 47 T N 0.988 115.474 114.554 -0.114 0.000 3.252 47 T HA 0.055 4.405 4.350 -0.001 0.000 0.233 47 T C 1.645 176.312 174.700 -0.054 0.000 0.975 47 T CA 0.549 62.606 62.100 -0.072 0.000 1.318 47 T CB 0.029 68.859 68.868 -0.063 0.000 1.014 47 T HN 0.256 nan 8.240 nan 0.000 0.418 48 K N 1.116 121.481 120.400 -0.057 0.000 2.090 48 K HA -0.195 4.124 4.320 -0.001 0.000 0.218 48 K C 0.423 177.003 176.600 -0.033 0.000 1.055 48 K CA 1.751 58.014 56.287 -0.041 0.000 0.941 48 K CB -0.597 31.874 32.500 -0.048 0.000 0.722 48 K HN 0.366 nan 8.250 nan 0.000 0.458 54 T N -3.073 111.535 114.554 0.090 0.000 2.847 54 T HA 0.160 4.509 4.350 -0.001 0.000 0.279 54 T C 0.657 175.379 174.700 0.036 0.000 0.984 54 T CA -0.199 61.943 62.100 0.070 0.000 0.988 54 T CB 1.769 70.711 68.868 0.123 0.000 1.040 54 T HN 0.715 nan 8.240 nan 0.000 0.528 55 D N -1.205 119.166 120.400 -0.049 0.000 2.263 55 D HA -0.129 4.511 4.640 -0.001 0.000 0.208 55 D C 1.662 177.894 176.300 -0.112 0.000 0.971 55 D CA 1.416 55.346 54.000 -0.117 0.000 0.867 55 D CB -0.146 40.526 40.800 -0.214 0.000 0.929 55 D HN 0.782 nan 8.370 nan 0.000 0.492 56 H N -0.909 118.168 119.070 0.013 0.000 2.384 56 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 56 H C 1.507 176.895 175.328 0.100 0.000 1.057 56 H CA 0.900 56.948 56.048 -0.001 0.000 1.370 56 H CB 0.253 30.089 29.762 0.124 0.000 1.417 56 H HN 0.097 nan 8.280 nan 0.000 0.527 57 D N 1.081 121.692 120.400 0.351 0.000 2.103 57 D HA -0.187 4.453 4.640 -0.001 0.000 0.190 57 D C 2.257 178.650 176.300 0.155 0.000 0.997 57 D CA 0.668 54.911 54.000 0.404 0.000 0.833 57 D CB -0.419 40.594 40.800 0.354 0.000 0.961 57 D HN 0.192 nan 8.370 nan 0.000 0.447 58 L N 1.113 122.390 121.223 0.090 0.000 2.079 58 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 58 L C 2.322 179.165 176.870 -0.044 0.000 1.081 58 L CA 1.719 56.569 54.840 0.016 0.000 0.752 58 L CB -0.759 41.300 42.059 0.001 0.000 0.896 58 L HN 0.151 nan 8.230 nan 0.000 0.433 59 Q N -1.003 118.745 119.800 -0.087 0.000 2.084 59 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 59 Q C 2.129 177.965 176.000 -0.275 0.000 0.978 59 Q CA 2.050 57.732 55.803 -0.200 0.000 0.844 59 Q CB -0.250 28.326 28.738 -0.270 0.000 0.898 59 Q HN 0.448 nan 8.270 nan 0.000 0.426 60 F N 0.366 120.198 119.950 -0.197 0.000 2.187 60 F HA -0.004 4.523 4.527 -0.001 0.000 0.295 60 F C 2.028 177.640 175.800 -0.312 0.000 1.091 60 F CA 0.671 58.471 58.000 -0.334 0.000 1.308 60 F CB -0.185 38.398 39.000 -0.695 0.000 1.030 60 F HN 0.067 nan 8.300 nan 0.000 0.487 61 I N -0.117 120.375 120.570 -0.131 0.000 2.335 61 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 61 I C 2.252 178.357 176.117 -0.020 0.000 1.129 61 I CA 1.203 62.466 61.300 -0.062 0.000 1.402 61 I CB -0.419 37.573 38.000 -0.013 0.000 1.069 61 I HN 0.174 nan 8.210 nan 0.000 0.424 62 E N 1.105 121.286 120.200 -0.033 0.000 2.047 62 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 62 E C 2.288 178.883 176.600 -0.007 0.000 0.987 62 E CA 1.119 57.505 56.400 -0.024 0.000 0.799 62 E CB -0.191 29.483 29.700 -0.045 0.000 0.752 62 E HN 0.586 nan 8.360 nan 0.000 0.449 63 R N 0.428 120.922 120.500 -0.011 0.000 2.115 63 R HA -0.015 4.324 4.340 -0.001 0.000 0.230 63 R C 2.497 178.831 176.300 0.056 0.000 1.111 63 R CA 0.903 57.008 56.100 0.008 0.000 0.976 63 R CB -0.347 29.953 30.300 0.000 0.000 0.870 63 R HN 0.193 nan 8.270 nan 0.000 0.445 64 I N 1.141 121.758 120.570 0.079 0.000 2.233 64 I HA -0.175 3.994 4.170 -0.001 0.000 0.243 64 I C 2.102 178.299 176.117 0.133 0.000 1.093 64 I CA 1.075 62.465 61.300 0.149 0.000 1.380 64 I CB -0.277 37.824 38.000 0.168 0.000 1.067 64 I HN 0.096 nan 8.210 nan 0.000 0.413 65 E N 0.821 121.066 120.200 0.076 0.000 2.265 65 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 65 E C 2.065 178.698 176.600 0.055 0.000 0.996 65 E CA 1.444 57.879 56.400 0.058 0.000 0.832 65 E CB -0.211 29.505 29.700 0.026 0.000 0.756 65 E HN 0.677 nan 8.360 nan 0.000 0.491 66 Q N 1.458 121.289 119.800 0.052 0.000 2.222 66 Q HA 0.043 4.383 4.340 -0.001 0.000 0.206 66 Q C 0.794 176.834 176.000 0.067 0.000 0.877 66 Q CA 0.822 56.652 55.803 0.044 0.000 0.958 66 Q CB -0.496 28.256 28.738 0.023 0.000 1.075 66 Q HN 0.371 nan 8.270 nan 0.000 0.483 67 D N -1.186 119.277 120.400 0.105 0.000 3.046 67 D HA -0.319 4.321 4.640 -0.001 0.000 0.210 67 D C 0.714 177.127 176.300 0.189 0.000 1.124 67 D CA 1.551 55.647 54.000 0.160 0.000 0.986 67 D CB -1.368 39.503 40.800 0.118 0.000 1.118 67 D HN 0.717 nan 8.370 nan 0.000 0.416 68 E N -0.024 120.237 120.200 0.102 0.000 2.028 68 E HA -0.005 4.344 4.350 -0.001 0.000 0.191 68 E C 0.959 177.542 176.600 -0.029 0.000 0.988 68 E CA 0.811 57.229 56.400 0.030 0.000 0.799 68 E CB 0.189 29.880 29.700 -0.014 0.000 0.755 68 E HN 0.485 nan 8.360 nan 0.000 0.447 69 L N 0.464 121.697 121.223 0.016 0.000 2.334 69 L HA 0.389 4.729 4.340 -0.001 0.000 0.270 69 L C 0.033 177.050 176.870 0.245 0.000 1.018 69 L CA -0.650 54.164 54.840 -0.044 0.000 0.811 69 L CB 1.218 43.277 42.059 0.001 0.000 1.271 69 L HN 0.021 nan 8.230 nan 0.000 0.443 70 F N -0.146 119.830 119.950 0.044 0.000 2.461 70 F HA 0.513 5.040 4.527 -0.001 0.000 0.337 70 F C -0.454 175.394 175.800 0.081 0.000 1.079 70 F CA -0.982 57.012 58.000 -0.011 0.000 1.032 70 F CB 1.599 40.524 39.000 -0.124 0.000 1.327 70 F HN 0.364 nan 8.300 nan 0.000 0.491 71 Y N -0.778 119.656 120.300 0.222 0.000 2.553 71 Y HA 0.551 5.100 4.550 -0.001 0.000 0.347 71 Y C -3.147 172.804 175.900 0.084 0.000 1.019 71 Y CA -3.649 54.538 58.100 0.145 0.000 1.032 71 Y CB 0.188 38.727 38.460 0.132 0.000 1.284 71 Y HN 0.139 nan 8.280 nan 0.000 0.466 72 P HA 0.043 nan 4.420 nan 0.000 0.265 72 P C -1.043 176.413 177.300 0.260 0.000 1.187 72 P CA 0.198 63.489 63.100 0.320 0.000 0.766 72 P CB 1.602 33.441 31.700 0.231 0.000 0.820 73 L N 4.422 125.815 121.223 0.283 0.000 2.333 73 L HA 0.509 4.848 4.340 -0.001 0.000 0.280 73 L C -0.651 176.310 176.870 0.152 0.000 1.004 73 L CA -0.727 54.241 54.840 0.213 0.000 0.820 73 L CB 1.054 43.249 42.059 0.227 0.000 1.247 73 L HN 0.244 nan 8.230 nan 0.000 0.416 74 I N 4.239 124.814 120.570 0.009 0.000 2.377 74 I HA 0.544 4.713 4.170 -0.001 0.000 0.293 74 I C -0.273 175.699 176.117 -0.241 0.000 0.987 74 I CA -0.433 60.820 61.300 -0.078 0.000 1.185 74 I CB 1.991 39.930 38.000 -0.100 0.000 1.341 74 I HN 0.733 nan 8.210 nan 0.000 0.455 75 T N 3.629 118.053 114.554 -0.217 0.000 2.909 75 T HA 0.645 4.995 4.350 -0.001 0.000 0.299 75 T C -0.730 173.853 174.700 -0.197 0.000 1.073 75 T CA -0.838 61.090 62.100 -0.286 0.000 0.999 75 T CB 2.259 70.939 68.868 -0.313 0.000 1.098 75 T HN 0.605 nan 8.240 nan 0.000 0.477 76 M N 3.137 122.626 119.600 -0.184 0.000 2.142 76 M HA 0.437 4.917 4.480 -0.001 0.000 0.299 76 M C -0.550 175.776 176.300 0.044 0.000 0.960 76 M CA -0.099 55.166 55.300 -0.059 0.000 0.920 76 M CB 0.297 32.887 32.600 -0.017 0.000 1.541 76 M HN 1.017 nan 8.290 nan 0.000 0.429 77 N N 3.476 122.202 118.700 0.044 0.000 2.754 77 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 77 N C -0.860 174.692 175.510 0.069 0.000 1.093 77 N CA 0.765 53.855 53.050 0.066 0.000 0.699 77 N CB -0.851 37.682 38.487 0.077 0.000 1.016 77 N HN 0.928 nan 8.380 nan 0.000 0.552 78 D N -1.736 118.707 120.400 0.072 0.000 3.079 78 D HA -0.162 4.478 4.640 -0.001 0.000 0.214 78 D C -0.438 175.935 176.300 0.122 0.000 1.145 78 D CA 1.425 55.469 54.000 0.073 0.000 0.958 78 D CB -0.806 39.893 40.800 -0.169 0.000 1.117 78 D HN 0.671 nan 8.370 nan 0.000 0.416 79 E N -0.072 120.195 120.200 0.113 0.000 2.191 79 E HA 0.291 4.640 4.350 -0.001 0.000 0.278 79 E C -0.046 176.588 176.600 0.057 0.000 0.972 79 E CA -0.826 55.682 56.400 0.180 0.000 0.804 79 E CB 1.233 31.096 29.700 0.271 0.000 1.110 79 E HN 0.128 nan 8.360 nan 0.000 0.394 80 Y N 2.927 123.264 120.300 0.063 0.000 2.544 80 Y HA 0.006 4.556 4.550 -0.001 0.000 0.330 80 Y C 0.107 175.843 175.900 -0.275 0.000 1.136 80 Y CA 0.375 58.415 58.100 -0.099 0.000 1.417 80 Y CB 0.378 38.887 38.460 0.080 0.000 1.229 80 Y HN 0.326 nan 8.280 nan 0.000 0.532 81 V N 4.569 123.787 119.914 -1.159 0.000 2.950 81 V HA 0.533 4.653 4.120 -0.001 0.000 0.231 81 V C 0.234 175.649 176.094 -1.131 0.000 1.205 81 V CA 0.497 62.078 62.300 -1.199 0.000 1.239 81 V CB -0.040 31.166 31.823 -1.029 0.000 1.050 81 V HN 0.894 nan 8.190 nan 0.000 0.498 82 A N 0.845 123.135 122.820 -0.882 0.000 2.589 82 A HA 0.668 4.988 4.320 -0.001 0.000 0.296 82 A C -2.258 175.284 177.584 -0.070 0.000 1.062 82 A CA -0.317 51.473 52.037 -0.411 0.000 0.686 82 A CB 1.528 20.424 19.000 -0.173 0.000 1.282 82 A HN 0.397 nan 8.150 nan 0.000 0.404 83 D N 0.577 121.054 120.400 0.129 0.000 2.934 83 D HA 0.582 5.221 4.640 -0.001 0.000 0.230 83 D C 0.590 176.968 176.300 0.129 0.000 1.204 83 D CA 0.381 54.482 54.000 0.168 0.000 0.873 83 D CB 1.372 42.304 40.800 0.221 0.000 1.645 83 D HN 1.945 nan 8.370 nan 0.000 0.502 84 G N 1.297 110.174 108.800 0.129 0.000 2.609 84 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.288 84 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.288 84 G C -0.571 174.297 174.900 -0.053 0.000 1.211 84 G CA 0.153 45.286 45.100 0.054 0.000 0.963 84 G HN 0.551 nan 8.290 nan 0.000 0.541 85 Y N 1.549 121.918 120.300 0.116 0.000 2.436 85 Y HA 0.610 5.159 4.550 -0.001 0.000 0.336 85 Y C 1.029 176.946 175.900 0.027 0.000 1.049 85 Y CA 0.057 58.184 58.100 0.045 0.000 1.294 85 Y CB 0.503 38.995 38.460 0.053 0.000 1.179 85 Y HN 0.439 nan 8.280 nan 0.000 0.520 86 I N 3.906 124.552 120.570 0.126 0.000 2.466 86 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 86 I C -0.550 175.592 176.117 0.042 0.000 1.026 86 I CA -0.792 60.551 61.300 0.072 0.000 1.078 86 I CB 1.727 39.758 38.000 0.052 0.000 1.249 86 I HN 0.439 nan 8.210 nan 0.000 0.429 87 Q N 3.088 122.937 119.800 0.081 0.000 2.235 87 Q HA 0.321 4.660 4.340 -0.001 0.000 0.256 87 Q C 0.731 176.839 176.000 0.181 0.000 0.951 87 Q CA -0.540 55.319 55.803 0.092 0.000 0.890 87 Q CB 2.236 31.019 28.738 0.075 0.000 1.279 87 Q HN 0.657 nan 8.270 nan 0.000 0.444 88 T N 1.316 116.014 114.554 0.240 0.000 2.759 88 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 88 T C 1.410 176.223 174.700 0.189 0.000 1.042 88 T CA 1.037 63.335 62.100 0.331 0.000 1.140 88 T CB 0.072 69.132 68.868 0.321 0.000 0.864 88 T HN 0.359 nan 8.240 nan 0.000 0.455 89 K N 1.468 121.951 120.400 0.138 0.000 2.147 89 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 89 K C 2.455 179.119 176.600 0.107 0.000 1.049 89 K CA 1.114 57.466 56.287 0.108 0.000 0.936 89 K CB -0.372 32.178 32.500 0.083 0.000 0.722 89 K HN 0.557 nan 8.250 nan 0.000 0.446 90 Q N 0.163 120.024 119.800 0.101 0.000 2.084 90 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 90 Q C 2.023 178.070 176.000 0.078 0.000 0.978 90 Q CA 0.973 56.822 55.803 0.077 0.000 0.844 90 Q CB -0.109 28.654 28.738 0.041 0.000 0.898 90 Q HN 0.209 nan 8.270 nan 0.000 0.426 91 I N 0.948 121.566 120.570 0.080 0.000 2.202 91 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 91 I C 2.687 178.862 176.117 0.097 0.000 1.091 91 I CA 1.930 63.255 61.300 0.042 0.000 1.368 91 I CB -1.883 36.123 38.000 0.011 0.000 1.058 91 I HN 0.340 nan 8.210 nan 0.000 0.410 92 T N -0.614 114.021 114.554 0.136 0.000 2.777 92 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 92 T C 2.068 176.872 174.700 0.174 0.000 1.040 92 T CA 0.863 63.089 62.100 0.210 0.000 1.141 92 T CB -0.459 68.531 68.868 0.204 0.000 0.868 92 T HN 0.240 nan 8.240 nan 0.000 0.444 93 R N -0.296 120.286 120.500 0.138 0.000 2.152 93 R HA 0.099 4.438 4.340 -0.001 0.000 0.232 93 R C 2.158 178.514 176.300 0.093 0.000 1.117 93 R CA 1.268 57.431 56.100 0.105 0.000 0.981 93 R CB -0.536 29.819 30.300 0.092 0.000 0.870 93 R HN 0.454 nan 8.270 nan 0.000 0.451 94 F N 1.191 121.126 119.950 -0.025 0.000 2.146 94 F HA -0.109 4.418 4.527 0.000 0.000 0.298 94 F C 1.918 177.668 175.800 -0.083 0.000 1.096 94 F CA 1.342 59.309 58.000 -0.056 0.000 1.275 94 F CB -0.007 38.941 39.000 -0.086 0.000 1.008 94 F HN -0.141 nan 8.300 nan 0.000 0.480 95 I N -0.059 120.520 120.570 0.015 0.000 2.233 95 I HA -0.246 3.923 4.170 -0.001 0.000 0.243 95 I C 1.975 177.987 176.117 -0.175 0.000 1.093 95 I CA 1.244 62.433 61.300 -0.185 0.000 1.380 95 I CB -0.614 37.114 38.000 -0.453 0.000 1.067 95 I HN 0.029 nan 8.210 nan 0.000 0.413 96 D N 0.661 121.045 120.400 -0.027 0.000 2.133 96 D HA -0.249 4.391 4.640 -0.001 0.000 0.195 96 D C 2.076 178.359 176.300 -0.029 0.000 0.997 96 D CA 1.121 55.150 54.000 0.049 0.000 0.840 96 D CB -0.424 40.443 40.800 0.112 0.000 0.947 96 D HN 0.272 nan 8.370 nan 0.000 0.452 97 Q N 1.086 120.839 119.800 -0.079 0.000 2.096 97 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 97 Q C 1.828 177.739 176.000 -0.148 0.000 0.982 97 Q CA 1.483 57.219 55.803 -0.110 0.000 0.850 97 Q CB -0.044 28.602 28.738 -0.153 0.000 0.901 97 Q HN 0.271 nan 8.270 nan 0.000 0.422 98 K N -0.145 120.122 120.400 -0.222 0.000 2.025 98 K HA -0.045 4.275 4.320 -0.001 0.000 0.207 98 K C 2.379 178.898 176.600 -0.136 0.000 1.049 98 K CA 1.168 57.326 56.287 -0.215 0.000 0.933 98 K CB -0.143 32.185 32.500 -0.287 0.000 0.714 98 K HN 0.184 nan 8.250 nan 0.000 0.438 99 L N 0.498 121.655 121.223 -0.110 0.000 2.012 99 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 99 L C 2.343 179.214 176.870 0.001 0.000 1.073 99 L CA 1.094 55.916 54.840 -0.030 0.000 0.748 99 L CB -0.588 41.496 42.059 0.041 0.000 0.891 99 L HN 0.027 nan 8.230 nan 0.000 0.431 100 V N 0.104 120.012 119.914 -0.009 0.000 2.427 100 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 100 V C 1.764 177.848 176.094 -0.016 0.000 1.051 100 V CA 2.202 64.500 62.300 -0.003 0.000 1.048 100 V CB -0.529 31.293 31.823 -0.002 0.000 0.666 100 V HN 0.519 nan 8.190 nan 0.000 0.456 101 N N -0.878 117.800 118.700 -0.036 0.000 2.499 101 N HA 0.051 4.790 4.740 -0.001 0.000 0.182 101 N C 0.805 176.295 175.510 -0.034 0.000 1.034 101 N CA 0.189 53.219 53.050 -0.034 0.000 0.882 101 N CB 0.260 38.721 38.487 -0.044 0.000 1.125 101 N HN 0.709 nan 8.380 nan 0.000 0.436 102 E N 0.000 120.169 120.200 -0.052 0.000 2.725 102 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 102 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 102 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440