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 1bgs_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 Q N 0.934 120.694 119.800 -0.066 0.000 2.406 2 Q HA 0.508 4.847 4.340 -0.003 0.000 0.242 2 Q C -0.953 174.984 176.000 -0.105 0.000 1.036 2 Q CA -0.289 55.470 55.803 -0.073 0.000 0.904 2 Q CB 1.467 30.165 28.738 -0.066 0.000 1.244 2 Q HN 0.470 nan 8.270 nan 0.000 0.478 3 V N 4.920 124.769 119.914 -0.108 0.000 2.495 3 V HA 0.500 4.618 4.120 -0.003 0.000 0.298 3 V C -0.257 175.757 176.094 -0.134 0.000 1.031 3 V CA -0.596 61.618 62.300 -0.143 0.000 0.871 3 V CB 1.824 33.569 31.823 -0.130 0.000 0.988 3 V HN 0.650 nan 8.190 nan 0.000 0.432 4 I N 5.291 125.761 120.570 -0.167 0.000 2.439 4 I HA 0.433 4.601 4.170 -0.003 0.000 0.283 4 I C -0.145 175.919 176.117 -0.089 0.000 1.023 4 I CA -0.257 60.973 61.300 -0.117 0.000 1.100 4 I CB 1.847 39.753 38.000 -0.157 0.000 1.238 4 I HN 0.805 nan 8.210 nan 0.000 0.445 5 N N 3.276 121.941 118.700 -0.058 0.000 2.232 5 N HA 0.031 4.770 4.740 -0.003 0.000 0.240 5 N C -0.127 175.351 175.510 -0.053 0.000 1.307 5 N CA -0.341 52.691 53.050 -0.031 0.000 0.859 5 N CB 0.384 38.821 38.487 -0.083 0.000 1.260 5 N HN 0.515 nan 8.380 nan 0.000 0.501 6 T N -3.354 111.175 114.554 -0.042 0.000 2.927 6 T HA 0.449 4.797 4.350 -0.003 0.000 0.281 6 T C 0.959 175.627 174.700 -0.053 0.000 0.998 6 T CA -0.591 61.465 62.100 -0.073 0.000 1.019 6 T CB 0.559 69.430 68.868 0.005 0.000 1.061 6 T HN -0.142 nan 8.240 nan 0.000 0.518 7 F N 0.888 120.878 119.950 0.066 0.000 2.043 7 F HA -0.064 4.461 4.527 -0.003 0.000 0.297 7 F C 2.423 178.261 175.800 0.065 0.000 1.121 7 F CA 1.748 59.788 58.000 0.067 0.000 1.199 7 F CB -0.645 38.389 39.000 0.055 0.000 0.968 7 F HN 0.575 nan 8.300 nan 0.000 0.478 8 D N -0.359 120.183 120.400 0.237 0.000 2.178 8 D HA -0.098 4.540 4.640 -0.003 0.000 0.201 8 D C 2.465 178.839 176.300 0.123 0.000 0.980 8 D CA 1.337 55.427 54.000 0.150 0.000 0.842 8 D CB -0.787 40.080 40.800 0.110 0.000 0.948 8 D HN 0.376 nan 8.370 nan 0.000 0.472 9 G N 0.719 109.583 108.800 0.108 0.000 2.414 9 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.215 9 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.215 9 G C 1.846 176.817 174.900 0.119 0.000 1.188 9 G CA 0.502 45.660 45.100 0.095 0.000 0.783 9 G HN 0.227 nan 8.290 nan 0.000 0.537 10 V N 1.441 121.419 119.914 0.107 0.000 2.548 10 V HA -0.005 4.113 4.120 -0.003 0.000 0.249 10 V C 3.264 179.439 176.094 0.135 0.000 1.055 10 V CA 1.689 64.054 62.300 0.107 0.000 1.065 10 V CB -0.523 31.346 31.823 0.078 0.000 0.681 10 V HN 0.462 nan 8.190 nan 0.000 0.462 11 A N 0.076 122.986 122.820 0.149 0.000 1.902 11 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 11 A C 1.987 179.638 177.584 0.111 0.000 1.181 11 A CA 2.067 54.191 52.037 0.146 0.000 0.623 11 A CB -0.536 18.556 19.000 0.154 0.000 0.818 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 D N -1.997 118.466 120.400 0.106 0.000 2.149 12 D HA -0.096 4.543 4.640 -0.003 0.000 0.201 12 D C 1.664 177.990 176.300 0.043 0.000 0.972 12 D CA 1.135 55.166 54.000 0.051 0.000 0.835 12 D CB -0.379 40.456 40.800 0.059 0.000 0.966 12 D HN 0.597 nan 8.370 nan 0.000 0.476 13 Y N 1.246 121.553 120.300 0.012 0.000 2.163 13 Y HA -0.127 4.422 4.550 -0.003 0.000 0.288 13 Y C 2.300 178.191 175.900 -0.015 0.000 1.136 13 Y CA 1.184 59.329 58.100 0.075 0.000 1.147 13 Y CB -0.231 38.320 38.460 0.153 0.000 0.987 13 Y HN -0.116 nan 8.280 nan 0.000 0.509 14 L N -0.185 121.139 121.223 0.168 0.000 2.042 14 L HA -0.319 4.019 4.340 -0.003 0.000 0.210 14 L C 2.501 179.286 176.870 -0.142 0.000 1.076 14 L CA 1.733 56.600 54.840 0.044 0.000 0.749 14 L CB -0.596 41.520 42.059 0.095 0.000 0.893 14 L HN 0.318 nan 8.230 nan 0.000 0.432 15 Q N -1.053 118.684 119.800 -0.105 0.000 2.124 15 Q HA -0.173 4.166 4.340 -0.003 0.000 0.202 15 Q C 2.130 177.850 176.000 -0.467 0.000 0.977 15 Q CA 2.024 57.709 55.803 -0.196 0.000 0.850 15 Q CB -0.085 28.583 28.738 -0.117 0.000 0.901 15 Q HN 0.527 nan 8.270 nan 0.000 0.429 16 T N -0.553 113.656 114.554 -0.575 0.000 2.814 16 T HA -0.067 4.281 4.350 -0.003 0.000 0.254 16 T C 0.880 174.956 174.700 -1.040 0.000 1.037 16 T CA 1.007 62.578 62.100 -0.882 0.000 1.143 16 T CB -0.113 68.075 68.868 -1.134 0.000 0.866 16 T HN 0.265 nan 8.240 nan 0.000 0.431 17 Y N -0.096 119.856 120.300 -0.579 0.000 2.458 17 Y HA 0.348 4.896 4.550 -0.003 0.000 0.256 17 Y C 0.589 176.261 175.900 -0.380 0.000 1.159 17 Y CA -1.101 56.677 58.100 -0.536 0.000 1.261 17 Y CB -0.887 37.144 38.460 -0.715 0.000 1.119 17 Y HN 0.414 nan 8.280 nan 0.000 0.524 18 H N 0.374 119.149 119.070 -0.491 0.000 2.626 18 H HA -0.231 4.324 4.556 -0.003 0.000 0.317 18 H C 0.279 175.578 175.328 -0.048 0.000 1.140 18 H CA 0.955 56.563 56.048 -0.733 0.000 1.134 18 H CB -0.708 28.662 29.762 -0.653 0.000 1.486 18 H HN 0.325 nan 8.280 nan 0.000 0.417 19 K N 0.524 121.024 120.400 0.166 0.000 2.610 19 K HA 0.385 4.703 4.320 -0.003 0.000 0.278 19 K C -1.081 175.705 176.600 0.310 0.000 0.964 19 K CA -0.781 55.666 56.287 0.266 0.000 0.859 19 K CB 1.629 34.270 32.500 0.236 0.000 1.434 19 K HN 0.062 nan 8.250 nan 0.000 0.410 20 L N 3.646 124.997 121.223 0.213 0.000 2.417 20 L HA 0.374 4.712 4.340 -0.003 0.000 0.268 20 L C -1.968 175.006 176.870 0.173 0.000 1.158 20 L CA -1.940 52.970 54.840 0.117 0.000 0.819 20 L CB 0.889 42.955 42.059 0.011 0.000 1.112 20 L HN 0.590 nan 8.230 nan 0.000 0.458 21 P HA -0.044 nan 4.420 nan 0.000 0.266 21 P C -0.483 176.843 177.300 0.045 0.000 1.186 21 P CA 0.075 63.021 63.100 -0.257 0.000 0.767 21 P CB 0.453 31.963 31.700 -0.318 0.000 0.820 22 D N 0.395 120.774 120.400 -0.036 0.000 2.378 22 D HA -0.111 4.527 4.640 -0.003 0.000 0.222 22 D C 1.137 177.405 176.300 -0.054 0.000 0.980 22 D CA 0.732 54.731 54.000 -0.003 0.000 0.907 22 D CB -0.525 40.266 40.800 -0.015 0.000 0.899 22 D HN 0.442 nan 8.370 nan 0.000 0.527 23 N N 0.128 118.733 118.700 -0.159 0.000 2.362 23 N HA -0.117 4.621 4.740 -0.003 0.000 0.204 23 N C -0.727 174.548 175.510 -0.391 0.000 1.166 23 N CA -0.020 52.865 53.050 -0.274 0.000 0.831 23 N CB -0.146 38.128 38.487 -0.355 0.000 1.008 23 N HN 0.142 nan 8.380 nan 0.000 0.472 24 Y N 1.457 121.728 120.300 -0.049 0.000 2.335 24 Y HA 0.498 5.046 4.550 -0.003 0.000 0.338 24 Y C 0.618 176.500 175.900 -0.031 0.000 0.977 24 Y CA -1.146 56.931 58.100 -0.038 0.000 1.114 24 Y CB 1.301 39.757 38.460 -0.007 0.000 1.182 24 Y HN -0.022 nan 8.280 nan 0.000 0.463 25 I N -0.335 120.283 120.570 0.081 0.000 2.797 25 I HA 0.723 4.891 4.170 -0.003 0.000 0.307 25 I C 0.122 176.255 176.117 0.026 0.000 1.033 25 I CA -1.153 60.171 61.300 0.039 0.000 1.071 25 I CB 2.046 40.032 38.000 -0.024 0.000 1.255 25 I HN 0.523 nan 8.210 nan 0.000 0.445 26 T N 0.209 114.785 114.554 0.036 0.000 2.766 26 T HA 0.275 4.623 4.350 -0.003 0.000 0.295 26 T C 0.789 175.493 174.700 0.006 0.000 1.024 26 T CA -0.458 61.664 62.100 0.037 0.000 1.018 26 T CB 1.192 70.097 68.868 0.061 0.000 1.002 26 T HN 0.751 nan 8.240 nan 0.000 0.532 27 K N 0.550 120.979 120.400 0.049 0.000 2.103 27 K HA -0.122 4.197 4.320 -0.003 0.000 0.207 27 K C 2.738 179.459 176.600 0.201 0.000 1.048 27 K CA 1.805 58.178 56.287 0.142 0.000 0.930 27 K CB -0.322 32.341 32.500 0.271 0.000 0.716 27 K HN 0.664 nan 8.250 nan 0.000 0.444 28 S N 1.305 117.086 115.700 0.135 0.000 2.345 28 S HA -0.161 4.308 4.470 -0.003 0.000 0.220 28 S C 1.801 176.461 174.600 0.100 0.000 1.031 28 S CA 1.161 59.431 58.200 0.117 0.000 0.996 28 S CB -0.313 62.937 63.200 0.083 0.000 0.882 28 S HN 0.320 nan 8.310 nan 0.000 0.445 29 E N 1.614 121.856 120.200 0.069 0.000 2.110 29 E HA -0.074 4.274 4.350 -0.003 0.000 0.193 29 E C 2.314 178.943 176.600 0.048 0.000 0.988 29 E CA 0.981 57.410 56.400 0.048 0.000 0.804 29 E CB -0.299 29.418 29.700 0.029 0.000 0.745 29 E HN 0.585 nan 8.360 nan 0.000 0.458 30 A N 0.756 123.598 122.820 0.035 0.000 1.968 30 A HA -0.205 4.114 4.320 -0.003 0.000 0.217 30 A C 2.037 179.760 177.584 0.232 0.000 1.169 30 A CA 1.181 53.236 52.037 0.030 0.000 0.638 30 A CB -0.274 18.577 19.000 -0.249 0.000 0.812 30 A HN 0.122 nan 8.150 nan 0.000 0.446 31 Q N -0.575 119.409 119.800 0.307 0.000 2.079 31 Q HA -0.043 4.295 4.340 -0.003 0.000 0.200 31 Q C 2.267 178.363 176.000 0.160 0.000 0.974 31 Q CA 1.565 57.539 55.803 0.286 0.000 0.840 31 Q CB -0.385 28.490 28.738 0.229 0.000 0.898 31 Q HN 0.643 nan 8.270 nan 0.000 0.430 32 A N 0.188 123.078 122.820 0.117 0.000 1.978 32 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 32 A C 1.853 179.478 177.584 0.070 0.000 1.170 32 A CA 1.232 53.316 52.037 0.078 0.000 0.636 32 A CB -0.611 18.426 19.000 0.061 0.000 0.810 32 A HN 0.415 nan 8.150 nan 0.000 0.448 33 L N -2.134 119.136 121.223 0.079 0.000 2.492 33 L HA 0.192 4.530 4.340 -0.003 0.000 0.223 33 L C 1.689 178.608 176.870 0.080 0.000 1.132 33 L CA 0.657 55.535 54.840 0.064 0.000 0.850 33 L CB 0.023 42.110 42.059 0.047 0.000 0.966 33 L HN 0.605 nan 8.230 nan 0.000 0.454 34 G N -1.868 107.000 108.800 0.113 0.000 2.273 34 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.162 34 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.162 34 G C -0.322 174.672 174.900 0.155 0.000 1.006 34 G CA -0.610 44.553 45.100 0.104 0.000 0.704 34 G HN 0.188 nan 8.290 nan 0.000 0.487 35 W N 2.124 123.419 121.300 -0.009 0.000 2.446 35 W HA 0.545 5.206 4.660 0.001 0.000 0.316 35 W C 0.113 176.624 176.519 -0.013 0.000 1.376 35 W CA -0.419 56.915 57.345 -0.019 0.000 1.300 35 W CB 0.903 30.349 29.460 -0.023 0.000 1.351 35 W HN 0.592 nan 8.180 nan 0.000 0.530 36 V N 8.340 128.098 119.914 -0.259 0.000 2.376 36 V HA 0.606 4.724 4.120 -0.003 0.000 0.287 36 V C 0.870 176.581 176.094 -0.638 0.000 1.015 36 V CA -0.037 62.006 62.300 -0.428 0.000 0.834 36 V CB 0.969 32.687 31.823 -0.175 0.000 1.001 36 V HN 0.883 nan 8.190 nan 0.000 0.428 37 A N 4.923 127.113 122.820 -1.051 0.000 1.948 37 A HA -0.145 4.173 4.320 -0.003 0.000 0.220 37 A C 2.239 179.689 177.584 -0.224 0.000 1.177 37 A CA 2.711 54.256 52.037 -0.822 0.000 0.636 37 A CB -0.753 17.773 19.000 -0.791 0.000 0.815 37 A HN 1.715 nan 8.150 nan 0.000 0.449 38 S N -0.680 114.962 115.700 -0.096 0.000 2.481 38 S HA -0.048 4.421 4.470 -0.003 0.000 0.231 38 S C 1.600 176.342 174.600 0.237 0.000 0.996 38 S CA 1.233 59.525 58.200 0.153 0.000 0.942 38 S CB -0.172 63.065 63.200 0.062 0.000 0.768 38 S HN 0.640 nan 8.310 nan 0.000 0.520 39 K N 0.866 121.272 120.400 0.010 0.000 2.305 39 K HA 0.214 4.533 4.320 -0.003 0.000 0.199 39 K C 1.111 177.581 176.600 -0.217 0.000 1.047 39 K CA 0.403 56.696 56.287 0.011 0.000 0.976 39 K CB -0.327 32.158 32.500 -0.025 0.000 0.765 39 K HN 0.512 nan 8.250 nan 0.000 0.474 40 G N 2.945 111.411 108.800 -0.558 0.000 2.272 40 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.280 40 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.280 40 G C -0.221 174.475 174.900 -0.339 0.000 1.067 40 G CA 0.520 45.004 45.100 -1.027 0.000 0.902 40 G HN 0.668 nan 8.290 nan 0.000 0.500 41 N N -0.786 117.883 118.700 -0.052 0.000 2.389 41 N HA 0.357 5.095 4.740 -0.003 0.000 0.260 41 N C 1.681 177.296 175.510 0.176 0.000 1.191 41 N CA -0.559 52.527 53.050 0.061 0.000 0.885 41 N CB 0.434 38.953 38.487 0.053 0.000 1.162 41 N HN 0.351 nan 8.380 nan 0.000 0.512 42 L N 0.402 121.741 121.223 0.193 0.000 2.046 42 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 42 L C 2.564 179.455 176.870 0.035 0.000 1.077 42 L CA 1.615 56.467 54.840 0.020 0.000 0.747 42 L CB -0.367 41.591 42.059 -0.169 0.000 0.896 42 L HN 0.485 nan 8.230 nan 0.000 0.432 43 A N -0.477 122.388 122.820 0.076 0.000 2.019 43 A HA -0.239 4.080 4.320 -0.003 0.000 0.219 43 A C 1.661 179.252 177.584 0.012 0.000 1.164 43 A CA 1.975 54.030 52.037 0.029 0.000 0.644 43 A CB -0.470 18.530 19.000 0.001 0.000 0.805 43 A HN 0.480 nan 8.150 nan 0.000 0.449 44 D N -0.640 119.775 120.400 0.025 0.000 2.194 44 D HA -0.054 4.584 4.640 -0.003 0.000 0.204 44 D C 1.947 178.261 176.300 0.023 0.000 0.964 44 D CA 1.646 55.659 54.000 0.021 0.000 0.846 44 D CB -0.187 40.630 40.800 0.027 0.000 0.962 44 D HN 0.499 nan 8.370 nan 0.000 0.490 45 V N -2.864 117.071 119.914 0.035 0.000 3.565 45 V HA 0.587 4.705 4.120 -0.003 0.000 0.260 45 V C 0.800 176.899 176.094 0.010 0.000 1.231 45 V CA 0.449 62.770 62.300 0.035 0.000 1.100 45 V CB -0.024 31.843 31.823 0.073 0.000 0.807 45 V HN 0.067 nan 8.190 nan 0.000 0.454 46 A N 1.603 124.417 122.820 -0.010 0.000 3.422 46 A HA 0.621 4.939 4.320 -0.003 0.000 0.271 46 A C -2.948 174.613 177.584 -0.038 0.000 1.104 46 A CA -0.881 51.135 52.037 -0.034 0.000 0.899 46 A CB 0.179 19.137 19.000 -0.069 0.000 1.309 46 A HN 0.330 nan 8.150 nan 0.000 0.580 47 P HA 0.296 nan 4.420 nan 0.000 0.267 47 P C 1.081 178.350 177.300 -0.051 0.000 1.205 47 P CA 1.920 64.999 63.100 -0.034 0.000 0.765 47 P CB 1.093 32.775 31.700 -0.030 0.000 0.828 48 G N 1.854 110.618 108.800 -0.059 0.000 2.199 48 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.254 48 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.254 48 G C 0.159 174.993 174.900 -0.110 0.000 0.982 48 G CA -0.073 44.977 45.100 -0.084 0.000 0.632 48 G HN 0.546 nan 8.290 nan 0.000 0.529 49 K N 0.693 121.036 120.400 -0.095 0.000 2.095 49 K HA 0.769 5.087 4.320 -0.003 0.000 0.252 49 K C -0.098 176.427 176.600 -0.124 0.000 0.977 49 K CA -0.288 55.913 56.287 -0.144 0.000 0.900 49 K CB 1.703 34.126 32.500 -0.129 0.000 1.060 49 K HN 0.158 nan 8.250 nan 0.000 0.449 50 S N 0.796 116.360 115.700 -0.226 0.000 2.634 50 S HA 0.498 4.966 4.470 -0.003 0.000 0.296 50 S C -0.175 174.363 174.600 -0.103 0.000 1.104 50 S CA -0.833 57.259 58.200 -0.179 0.000 0.920 50 S CB 1.161 64.253 63.200 -0.179 0.000 1.111 50 S HN 0.319 nan 8.310 nan 0.000 0.493 51 I N 2.496 122.971 120.570 -0.158 0.000 2.471 51 I HA 0.529 4.697 4.170 -0.003 0.000 0.286 51 I C 0.837 177.043 176.117 0.148 0.000 1.079 51 I CA 0.550 61.789 61.300 -0.101 0.000 1.398 51 I CB -0.088 37.764 38.000 -0.246 0.000 1.403 51 I HN 0.804 nan 8.210 nan 0.000 0.530 52 G N 2.775 111.675 108.800 0.166 0.000 2.616 52 G HA2 0.513 4.471 3.960 -0.003 0.000 0.294 52 G HA3 0.513 4.471 3.960 -0.003 0.000 0.294 52 G C 0.001 174.953 174.900 0.087 0.000 1.489 52 G CA 0.135 45.278 45.100 0.071 0.000 0.836 52 G HN 0.894 nan 8.290 nan 0.000 0.527 53 G N -0.145 108.721 108.800 0.110 0.000 2.238 53 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.217 53 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.217 53 G C -0.010 174.946 174.900 0.094 0.000 0.996 53 G CA 0.329 45.525 45.100 0.160 0.000 0.632 53 G HN 0.799 nan 8.290 nan 0.000 0.503 54 D N 0.767 121.214 120.400 0.079 0.000 2.372 54 D HA 0.384 5.023 4.640 -0.003 0.000 0.243 54 D C 0.957 177.287 176.300 0.050 0.000 1.121 54 D CA -0.047 53.994 54.000 0.068 0.000 0.898 54 D CB 1.134 41.990 40.800 0.092 0.000 1.202 54 D HN 0.214 nan 8.370 nan 0.000 0.428 55 I N 1.796 122.389 120.570 0.038 0.000 2.710 55 I HA -0.095 4.074 4.170 -0.003 0.000 0.286 55 I C 0.282 176.461 176.117 0.103 0.000 1.181 55 I CA 0.382 61.702 61.300 0.034 0.000 1.430 55 I CB 0.090 38.093 38.000 0.004 0.000 1.367 55 I HN 0.177 nan 8.210 nan 0.000 0.577 56 F N 5.462 125.389 119.950 -0.038 0.000 2.427 56 F HA 0.341 4.866 4.527 -0.003 0.000 0.346 56 F C 1.064 176.836 175.800 -0.048 0.000 1.120 56 F CA -0.216 57.757 58.000 -0.045 0.000 1.033 56 F CB 1.397 40.379 39.000 -0.029 0.000 1.126 56 F HN 0.462 nan 8.300 nan 0.000 0.462 57 S N 3.588 118.949 115.700 -0.565 0.000 2.528 57 S HA -0.053 4.416 4.470 -0.003 0.000 0.219 57 S C 0.394 174.611 174.600 -0.638 0.000 0.985 57 S CA 0.497 58.424 58.200 -0.455 0.000 0.914 57 S CB -0.630 62.381 63.200 -0.315 0.000 0.776 57 S HN 0.785 nan 8.310 nan 0.000 0.526 58 N N 1.598 119.525 118.700 -1.290 0.000 2.696 58 N HA -0.191 4.547 4.740 -0.003 0.000 0.256 58 N C 0.451 175.656 175.510 -0.509 0.000 1.031 58 N CA 0.278 52.730 53.050 -0.996 0.000 0.730 58 N CB -1.140 36.944 38.487 -0.671 0.000 0.894 58 N HN 0.407 nan 8.380 nan 0.000 0.544 59 R N 0.213 120.417 120.500 -0.493 0.000 2.152 59 R HA -0.038 4.300 4.340 -0.003 0.000 0.232 59 R C 0.710 176.902 176.300 -0.180 0.000 1.117 59 R CA 1.363 57.292 56.100 -0.285 0.000 0.981 59 R CB 0.041 30.184 30.300 -0.261 0.000 0.870 59 R HN 0.465 nan 8.270 nan 0.000 0.451 60 E N -0.367 119.745 120.200 -0.146 0.000 2.465 60 E HA 0.090 4.439 4.350 -0.003 0.000 0.195 60 E C 0.574 177.125 176.600 -0.081 0.000 1.028 60 E CA 0.324 56.681 56.400 -0.072 0.000 0.899 60 E CB 1.062 30.762 29.700 -0.001 0.000 1.032 60 E HN 0.435 nan 8.360 nan 0.000 0.468 61 G N 2.869 111.583 108.800 -0.142 0.000 2.321 61 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.287 61 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.287 61 G C 0.949 175.763 174.900 -0.143 0.000 1.018 61 G CA 0.843 45.855 45.100 -0.147 0.000 0.855 61 G HN 0.242 nan 8.290 nan 0.000 0.507 62 K N -1.233 119.072 120.400 -0.158 0.000 2.296 62 K HA 0.165 4.483 4.320 -0.003 0.000 0.200 62 K C 1.213 177.615 176.600 -0.330 0.000 1.048 62 K CA 0.513 56.722 56.287 -0.131 0.000 0.966 62 K CB 0.164 32.720 32.500 0.094 0.000 0.754 62 K HN 0.467 nan 8.250 nan 0.000 0.466 63 L N 2.519 123.404 121.223 -0.563 0.000 2.325 63 L HA 0.280 4.618 4.340 -0.003 0.000 0.278 63 L C -2.242 174.404 176.870 -0.374 0.000 1.023 63 L CA -2.483 51.883 54.840 -0.790 0.000 0.811 63 L CB 1.216 42.387 42.059 -1.481 0.000 1.249 63 L HN -0.139 nan 8.230 nan 0.000 0.431 64 P HA -0.024 nan 4.420 nan 0.000 0.254 64 P C -0.044 177.401 177.300 0.242 0.000 1.186 64 P CA 0.132 63.290 63.100 0.097 0.000 0.868 64 P CB 0.069 31.879 31.700 0.182 0.000 0.856 65 G N 3.062 111.936 108.800 0.123 0.000 2.448 65 G HA2 0.537 4.495 3.960 -0.003 0.000 0.285 65 G HA3 0.537 4.495 3.960 -0.003 0.000 0.285 65 G C -0.647 174.294 174.900 0.069 0.000 1.176 65 G CA -0.405 44.774 45.100 0.132 0.000 0.852 65 G HN 0.589 nan 8.290 nan 0.000 0.530 66 K N -0.452 119.971 120.400 0.037 0.000 2.597 66 K HA 0.391 4.710 4.320 -0.003 0.000 0.282 66 K C -0.428 176.158 176.600 -0.023 0.000 0.975 66 K CA -0.683 55.605 56.287 0.001 0.000 0.867 66 K CB 1.229 33.725 32.500 -0.007 0.000 1.465 66 K HN 0.565 nan 8.250 nan 0.000 0.417 67 S N 0.810 116.494 115.700 -0.027 0.000 2.533 67 S HA 0.437 4.906 4.470 -0.003 0.000 0.282 67 S C 1.090 175.657 174.600 -0.055 0.000 1.304 67 S CA 0.348 58.526 58.200 -0.036 0.000 1.063 67 S CB 0.797 63.980 63.200 -0.028 0.000 0.881 67 S HN 1.197 nan 8.310 nan 0.000 0.493 68 G N 1.955 110.716 108.800 -0.066 0.000 2.268 68 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.240 68 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.240 68 G C 0.172 174.993 174.900 -0.131 0.000 1.010 68 G CA 0.081 45.130 45.100 -0.085 0.000 0.618 68 G HN 0.875 nan 8.290 nan 0.000 0.516 69 R N 1.983 122.392 120.500 -0.152 0.000 2.210 69 R HA 0.500 4.838 4.340 -0.003 0.000 0.338 69 R C -0.275 175.865 176.300 -0.268 0.000 1.062 69 R CA 0.312 56.255 56.100 -0.261 0.000 0.902 69 R CB 0.171 30.295 30.300 -0.293 0.000 1.050 69 R HN 0.199 nan 8.270 nan 0.000 0.461 70 T N 3.763 118.133 114.554 -0.307 0.000 2.913 70 T HA 0.263 4.612 4.350 -0.003 0.000 0.287 70 T C -0.613 173.846 174.700 -0.402 0.000 1.008 70 T CA -0.200 61.754 62.100 -0.243 0.000 1.067 70 T CB 0.744 69.500 68.868 -0.187 0.000 0.996 70 T HN 0.506 nan 8.240 nan 0.000 0.513 71 W N 0.831 122.046 121.300 -0.142 0.000 2.706 71 W HA 0.682 5.340 4.660 -0.003 0.000 0.346 71 W C 0.518 176.932 176.519 -0.175 0.000 1.071 71 W CA -0.910 56.355 57.345 -0.133 0.000 1.206 71 W CB 1.476 30.967 29.460 0.051 0.000 1.413 71 W HN 0.391 nan 8.180 nan 0.000 0.542 72 R N 0.983 121.417 120.500 -0.110 0.000 2.817 72 R HA 0.501 4.840 4.340 -0.003 0.000 0.268 72 R C -0.934 175.166 176.300 -0.334 0.000 1.027 72 R CA -1.123 54.777 56.100 -0.334 0.000 0.928 72 R CB 2.797 32.652 30.300 -0.742 0.000 1.228 72 R HN 0.649 nan 8.270 nan 0.000 0.469 73 E N 0.158 120.288 120.200 -0.117 0.000 2.433 73 E HA 0.831 5.180 4.350 -0.003 0.000 0.273 73 E C -1.754 174.927 176.600 0.135 0.000 0.950 73 E CA -1.226 55.198 56.400 0.041 0.000 0.796 73 E CB 2.315 32.044 29.700 0.048 0.000 1.330 73 E HN 0.575 nan 8.360 nan 0.000 0.455 74 A N 1.432 124.327 122.820 0.124 0.000 2.589 74 A HA 0.460 4.778 4.320 -0.003 0.000 0.296 74 A C -1.722 175.898 177.584 0.058 0.000 1.062 74 A CA -0.964 51.084 52.037 0.017 0.000 0.686 74 A CB 1.353 20.175 19.000 -0.296 0.000 1.282 74 A HN 0.625 nan 8.150 nan 0.000 0.404 75 D N 1.346 121.813 120.400 0.111 0.000 2.424 75 D HA 0.410 5.048 4.640 -0.003 0.000 0.244 75 D C 0.035 176.414 176.300 0.131 0.000 1.134 75 D CA 0.634 54.702 54.000 0.113 0.000 0.881 75 D CB 0.538 41.380 40.800 0.071 0.000 1.191 75 D HN 0.299 nan 8.370 nan 0.000 0.445 76 I N 2.487 123.040 120.570 -0.029 0.000 2.603 76 I HA 0.185 4.354 4.170 -0.003 0.000 0.300 76 I C 0.507 176.534 176.117 -0.150 0.000 1.017 76 I CA -0.568 60.603 61.300 -0.216 0.000 1.098 76 I CB 1.525 39.042 38.000 -0.805 0.000 1.279 76 I HN 0.360 nan 8.210 nan 0.000 0.437 77 N N 2.562 121.185 118.700 -0.129 0.000 2.828 77 N HA -0.290 4.448 4.740 -0.003 0.000 0.248 77 N C -0.473 175.035 175.510 -0.003 0.000 1.044 77 N CA 0.802 53.808 53.050 -0.073 0.000 0.851 77 N CB -1.723 36.719 38.487 -0.075 0.000 1.136 77 N HN 0.636 nan 8.380 nan 0.000 0.572 78 Y N 0.753 121.009 120.300 -0.073 0.000 2.304 78 Y HA 0.420 4.969 4.550 -0.002 0.000 0.328 78 Y C 1.559 177.411 175.900 -0.081 0.000 1.123 78 Y CA 0.821 58.887 58.100 -0.058 0.000 1.218 78 Y CB 0.986 39.418 38.460 -0.047 0.000 1.207 78 Y HN 0.029 nan 8.280 nan 0.000 0.495 79 T N 1.464 115.474 114.554 -0.907 0.000 3.280 79 T HA 0.234 4.583 4.350 -0.003 0.000 0.256 79 T C -0.458 173.712 174.700 -0.883 0.000 0.995 79 T CA 0.071 61.771 62.100 -0.666 0.000 1.144 79 T CB 0.204 68.850 68.868 -0.370 0.000 1.140 79 T HN 0.420 nan 8.240 nan 0.000 0.423 80 S N -1.236 113.872 115.700 -0.986 0.000 2.607 80 S HA 0.625 5.093 4.470 -0.003 0.000 0.273 80 S C 0.052 174.501 174.600 -0.251 0.000 1.148 80 S CA 0.045 57.948 58.200 -0.494 0.000 0.833 80 S CB 1.515 64.581 63.200 -0.223 0.000 1.130 80 S HN 0.957 nan 8.310 nan 0.000 0.470 81 G N 1.500 110.317 108.800 0.030 0.000 2.525 81 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.248 81 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.248 81 G C -0.659 174.303 174.900 0.103 0.000 1.238 81 G CA -0.192 44.931 45.100 0.038 0.000 0.926 81 G HN 0.643 nan 8.290 nan 0.000 0.574 82 F N 2.373 122.466 119.950 0.237 0.000 2.471 82 F HA 0.469 4.993 4.527 -0.004 0.000 0.353 82 F C 1.847 177.808 175.800 0.268 0.000 1.113 82 F CA 0.100 58.231 58.000 0.219 0.000 1.262 82 F CB 0.574 39.647 39.000 0.122 0.000 1.146 82 F HN 0.438 nan 8.300 nan 0.000 0.578 83 R N 1.854 122.564 120.500 0.349 0.000 2.774 83 R HA 0.137 4.476 4.340 -0.003 0.000 0.269 83 R C 0.009 176.433 176.300 0.207 0.000 1.068 83 R CA -0.394 55.838 56.100 0.221 0.000 1.180 83 R CB 0.298 30.677 30.300 0.132 0.000 1.077 83 R HN 0.744 nan 8.270 nan 0.000 0.513 84 N N -1.550 117.245 118.700 0.159 0.000 3.061 84 N HA 0.098 4.837 4.740 -0.003 0.000 0.346 84 N C -0.234 175.288 175.510 0.020 0.000 1.392 84 N CA -0.783 52.322 53.050 0.091 0.000 0.762 84 N CB 0.354 38.907 38.487 0.110 0.000 1.367 84 N HN 0.416 nan 8.380 nan 0.000 0.607 85 S N -2.623 113.075 115.700 -0.004 0.000 2.575 85 S HA 0.287 4.755 4.470 -0.003 0.000 0.237 85 S C -0.968 173.633 174.600 0.002 0.000 0.975 85 S CA -0.619 57.563 58.200 -0.030 0.000 0.960 85 S CB -0.733 62.438 63.200 -0.048 0.000 0.822 85 S HN 0.461 nan 8.310 nan 0.000 0.472 86 D N 1.733 122.161 120.400 0.047 0.000 2.278 86 D HA 0.667 5.306 4.640 -0.003 0.000 0.245 86 D C -0.249 176.097 176.300 0.077 0.000 1.052 86 D CA -0.277 53.802 54.000 0.131 0.000 0.834 86 D CB 1.449 42.344 40.800 0.158 0.000 1.194 86 D HN 0.074 nan 8.370 nan 0.000 0.481 87 R N 0.723 121.317 120.500 0.158 0.000 2.725 87 R HA 0.624 4.962 4.340 -0.003 0.000 0.277 87 R C -0.964 175.535 176.300 0.332 0.000 0.987 87 R CA -0.664 55.514 56.100 0.130 0.000 0.901 87 R CB 2.414 32.697 30.300 -0.028 0.000 1.207 87 R HN 0.443 nan 8.270 nan 0.000 0.463 88 I N 2.834 123.568 120.570 0.274 0.000 2.525 88 I HA 0.496 4.665 4.170 -0.003 0.000 0.301 88 I C -1.275 175.013 176.117 0.286 0.000 0.992 88 I CA -0.918 60.587 61.300 0.342 0.000 1.162 88 I CB 1.025 39.217 38.000 0.321 0.000 1.332 88 I HN 0.289 nan 8.210 nan 0.000 0.458 89 L N 7.849 129.267 121.223 0.324 0.000 2.409 89 L HA 0.441 4.779 4.340 -0.003 0.000 0.272 89 L C -1.151 176.056 176.870 0.561 0.000 0.980 89 L CA -0.682 54.315 54.840 0.262 0.000 0.826 89 L CB 1.070 43.099 42.059 -0.049 0.000 1.268 89 L HN 0.536 nan 8.230 nan 0.000 0.407 90 Y N 0.171 120.695 120.300 0.374 0.000 2.477 90 Y HA 0.791 5.340 4.550 -0.002 0.000 0.347 90 Y C 0.174 176.072 175.900 -0.003 0.000 0.981 90 Y CA -1.325 56.939 58.100 0.273 0.000 1.033 90 Y CB 1.440 40.018 38.460 0.196 0.000 1.245 90 Y HN 0.582 nan 8.280 nan 0.000 0.455 91 S N 0.319 115.808 115.700 -0.351 0.000 2.745 91 S HA 0.347 4.815 4.470 -0.003 0.000 0.292 91 S C 0.845 174.923 174.600 -0.871 0.000 1.133 91 S CA -0.146 57.478 58.200 -0.959 0.000 0.998 91 S CB 1.166 63.439 63.200 -1.544 0.000 1.087 91 S HN 0.994 nan 8.310 nan 0.000 0.551 92 S N 0.113 115.322 115.700 -0.819 0.000 2.419 92 S HA -0.125 4.343 4.470 -0.003 0.000 0.233 92 S C 0.791 174.815 174.600 -0.960 0.000 1.016 92 S CA 1.024 58.736 58.200 -0.812 0.000 0.974 92 S CB -0.795 62.106 63.200 -0.497 0.000 0.786 92 S HN 0.901 nan 8.310 nan 0.000 0.492 93 D N -0.762 119.204 120.400 -0.723 0.000 2.525 93 D HA 0.057 4.696 4.640 -0.003 0.000 0.229 93 D C -0.571 175.592 176.300 -0.228 0.000 1.202 93 D CA -0.831 52.895 54.000 -0.456 0.000 0.828 93 D CB -1.381 39.280 40.800 -0.230 0.000 1.008 93 D HN 0.579 nan 8.370 nan 0.000 0.493 94 W N -0.145 121.074 121.300 -0.135 0.000 5.361 94 W HA -0.223 4.435 4.660 -0.002 0.000 0.385 94 W C -0.718 175.813 176.519 0.021 0.000 1.458 94 W CA -0.534 56.784 57.345 -0.045 0.000 0.922 94 W CB -2.020 27.411 29.460 -0.049 0.000 2.606 94 W HN 0.026 nan 8.180 nan 0.000 1.450 95 L N 0.990 122.265 121.223 0.086 0.000 2.371 95 L HA 0.541 4.879 4.340 -0.003 0.000 0.272 95 L C 0.695 177.795 176.870 0.383 0.000 1.124 95 L CA -0.928 54.050 54.840 0.229 0.000 0.816 95 L CB 0.426 42.669 42.059 0.306 0.000 1.129 95 L HN 0.018 nan 8.230 nan 0.000 0.448 96 I N 2.786 123.560 120.570 0.340 0.000 2.545 96 I HA 0.433 4.601 4.170 -0.003 0.000 0.292 96 I C -1.042 175.220 176.117 0.242 0.000 1.040 96 I CA -0.530 60.998 61.300 0.378 0.000 1.068 96 I CB 1.924 40.090 38.000 0.276 0.000 1.251 96 I HN 0.359 nan 8.210 nan 0.000 0.424 97 Y N 3.965 124.416 120.300 0.252 0.000 2.638 97 Y HA 0.629 5.177 4.550 -0.002 0.000 0.339 97 Y C -0.613 175.384 175.900 0.161 0.000 1.084 97 Y CA -0.958 57.239 58.100 0.161 0.000 1.068 97 Y CB 2.185 40.693 38.460 0.079 0.000 1.294 97 Y HN 0.439 nan 8.280 nan 0.000 0.480 98 K N -0.832 119.731 120.400 0.272 0.000 2.512 98 K HA 0.828 5.146 4.320 -0.003 0.000 0.263 98 K C -1.578 175.063 176.600 0.069 0.000 0.966 98 K CA -0.909 55.455 56.287 0.128 0.000 0.851 98 K CB 2.487 34.797 32.500 -0.317 0.000 1.395 98 K HN 0.519 nan 8.250 nan 0.000 0.440 99 T N 0.020 114.579 114.554 0.008 0.000 2.912 99 T HA 0.373 4.721 4.350 -0.003 0.000 0.299 99 T C -0.208 174.449 174.700 -0.071 0.000 1.052 99 T CA -0.290 61.712 62.100 -0.164 0.000 0.996 99 T CB 1.540 70.144 68.868 -0.440 0.000 1.070 99 T HN 0.795 nan 8.240 nan 0.000 0.465 100 T N -0.471 114.026 114.554 -0.095 0.000 3.040 100 T HA 0.233 4.581 4.350 -0.003 0.000 0.266 100 T C 0.237 174.916 174.700 -0.036 0.000 1.005 100 T CA -0.013 62.088 62.100 0.003 0.000 0.906 100 T CB -0.024 68.846 68.868 0.004 0.000 1.082 100 T HN 0.613 nan 8.240 nan 0.000 0.531 101 D N 0.257 120.599 120.400 -0.097 0.000 2.696 101 D HA 0.095 4.733 4.640 -0.003 0.000 0.269 101 D C 0.221 176.515 176.300 -0.010 0.000 1.319 101 D CA -0.695 53.272 54.000 -0.056 0.000 0.826 101 D CB -1.312 39.450 40.800 -0.064 0.000 1.086 101 D HN 0.562 nan 8.370 nan 0.000 0.481 102 H N 1.022 119.957 119.070 -0.226 0.000 2.680 102 H HA -0.289 4.265 4.556 -0.004 0.000 0.328 102 H C -0.569 174.727 175.328 -0.054 0.000 1.139 102 H CA 0.656 56.558 56.048 -0.244 0.000 1.124 102 H CB -1.372 28.370 29.762 -0.033 0.000 1.584 102 H HN 0.374 nan 8.280 nan 0.000 0.410 103 Y N -1.877 118.300 120.300 -0.204 0.000 4.604 103 Y HA -0.404 4.145 4.550 -0.002 0.000 0.230 103 Y C 1.687 177.303 175.900 -0.473 0.000 1.066 103 Y CA 1.476 59.306 58.100 -0.449 0.000 1.990 103 Y CB -2.040 36.350 38.460 -0.116 0.000 1.619 103 Y HN 0.585 nan 8.280 nan 0.000 0.649 104 Q N 0.115 119.785 119.800 -0.217 0.000 2.062 104 Q HA -0.006 4.332 4.340 -0.003 0.000 0.196 104 Q C 1.188 177.072 176.000 -0.195 0.000 0.967 104 Q CA 1.606 57.334 55.803 -0.126 0.000 0.832 104 Q CB 0.158 28.862 28.738 -0.057 0.000 0.899 104 Q HN 0.613 nan 8.270 nan 0.000 0.442 105 T N -1.998 112.377 114.554 -0.298 0.000 2.916 105 T HA 0.648 4.996 4.350 -0.003 0.000 0.292 105 T C -0.875 173.611 174.700 -0.357 0.000 1.055 105 T CA -0.811 61.175 62.100 -0.190 0.000 1.009 105 T CB 1.367 70.195 68.868 -0.066 0.000 1.118 105 T HN -0.015 nan 8.240 nan 0.000 0.497 106 F N 0.234 120.208 119.950 0.039 0.000 2.556 106 F HA 0.571 5.096 4.527 -0.004 0.000 0.314 106 F C 0.273 176.163 175.800 0.150 0.000 1.106 106 F CA -0.756 57.289 58.000 0.075 0.000 0.911 106 F CB 2.774 41.803 39.000 0.048 0.000 1.190 106 F HN 0.617 nan 8.300 nan 0.000 0.448 107 T N 2.442 117.161 114.554 0.275 0.000 2.797 107 T HA 0.255 4.603 4.350 -0.003 0.000 0.279 107 T C -0.415 174.276 174.700 -0.015 0.000 0.991 107 T CA -0.923 61.249 62.100 0.119 0.000 0.979 107 T CB 1.349 70.203 68.868 -0.024 0.000 0.943 107 T HN 0.425 nan 8.240 nan 0.000 0.444 108 K N 3.317 123.537 120.400 -0.300 0.000 2.379 108 K HA 0.250 4.568 4.320 -0.003 0.000 0.284 108 K C 0.865 177.284 176.600 -0.300 0.000 1.044 108 K CA -0.180 55.650 56.287 -0.762 0.000 0.974 108 K CB 0.198 32.252 32.500 -0.744 0.000 0.962 108 K HN 0.732 nan 8.250 nan 0.000 0.474 109 I N 0.467 120.906 120.570 -0.218 0.000 4.327 109 I HA 0.277 4.445 4.170 -0.003 0.000 0.331 109 I C -0.011 176.079 176.117 -0.045 0.000 1.348 109 I CA -0.590 60.653 61.300 -0.095 0.000 1.152 109 I CB 0.366 38.336 38.000 -0.050 0.000 1.151 109 I HN 0.303 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.473 120.500 -0.044 0.000 2.786 110 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 110 R CA 0.000 56.103 56.100 0.005 0.000 0.921 110 R CB 0.000 30.336 30.300 0.060 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535