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 1vs7_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 2.326 123.561 121.223 0.020 0.000 2.546 2 L HA 0.664 5.004 4.340 0.000 0.000 0.185 2 L C 0.649 177.542 176.870 0.039 0.000 1.247 2 L CA 2.208 57.073 54.840 0.042 0.000 0.848 2 L CB 0.098 42.180 42.059 0.038 0.000 1.133 2 L HN 0.671 nan 8.230 nan 0.000 0.504 3 S N -3.478 112.240 115.700 0.031 0.000 2.862 3 S HA 0.248 4.718 4.470 0.000 0.000 0.287 3 S C 0.149 174.763 174.600 0.022 0.000 1.239 3 S CA 0.162 58.377 58.200 0.026 0.000 1.307 3 S CB 0.057 63.278 63.200 0.035 0.000 1.317 3 S HN 0.333 nan 8.310 nan 0.000 0.423 4 T N -0.684 113.884 114.554 0.023 0.000 3.250 4 T HA 0.365 4.715 4.350 0.000 0.000 0.265 4 T C 1.462 176.178 174.700 0.026 0.000 0.973 4 T CA 0.436 62.548 62.100 0.021 0.000 1.040 4 T CB -0.494 68.383 68.868 0.015 0.000 1.167 4 T HN 0.590 nan 8.240 nan 0.000 0.471 5 E N 1.834 122.049 120.200 0.026 0.000 2.017 5 E HA -0.050 4.300 4.350 0.000 0.000 0.193 5 E C 2.382 179.006 176.600 0.040 0.000 0.997 5 E CA 1.229 57.647 56.400 0.029 0.000 0.804 5 E CB -0.229 29.486 29.700 0.025 0.000 0.757 5 E HN 0.465 nan 8.360 nan 0.000 0.448 6 A N 0.019 122.869 122.820 0.049 0.000 2.015 6 A HA -0.120 4.200 4.320 0.000 0.000 0.219 6 A C 2.282 179.904 177.584 0.062 0.000 1.163 6 A CA 1.751 53.829 52.037 0.068 0.000 0.646 6 A CB -0.648 18.408 19.000 0.093 0.000 0.806 6 A HN 0.307 nan 8.150 nan 0.000 0.448 7 T N -0.263 114.320 114.554 0.048 0.000 2.867 7 T HA 0.083 4.433 4.350 0.000 0.000 0.268 7 T C 2.051 176.774 174.700 0.038 0.000 1.057 7 T CA 1.426 63.548 62.100 0.036 0.000 1.136 7 T CB -0.159 68.725 68.868 0.027 0.000 0.874 7 T HN 0.576 nan 8.240 nan 0.000 0.466 8 A N 1.127 123.972 122.820 0.041 0.000 1.924 8 A HA 0.198 4.518 4.320 0.000 0.000 0.211 8 A C 2.118 179.735 177.584 0.055 0.000 1.198 8 A CA 0.892 52.955 52.037 0.042 0.000 0.657 8 A CB -0.344 18.676 19.000 0.033 0.000 0.852 8 A HN 0.370 nan 8.150 nan 0.000 0.454 9 K N 0.020 120.454 120.400 0.056 0.000 2.160 9 K HA -0.155 4.165 4.320 0.000 0.000 0.206 9 K C 1.744 178.401 176.600 0.096 0.000 1.047 9 K CA 1.719 58.044 56.287 0.063 0.000 0.930 9 K CB -0.269 32.266 32.500 0.059 0.000 0.720 9 K HN 0.553 nan 8.250 nan 0.000 0.450 10 I N 0.208 120.849 120.570 0.118 0.000 2.353 10 I HA -0.203 3.967 4.170 0.000 0.000 0.248 10 I C 1.634 177.903 176.117 0.254 0.000 1.119 10 I CA 0.741 62.161 61.300 0.200 0.000 1.417 10 I CB 0.148 38.222 38.000 0.123 0.000 1.078 10 I HN -0.041 nan 8.210 nan 0.000 0.421 11 V N 0.611 120.613 119.914 0.147 0.000 2.407 11 V HA -0.231 3.889 4.120 0.000 0.000 0.248 11 V C 2.188 178.358 176.094 0.128 0.000 1.055 11 V CA 2.010 64.391 62.300 0.134 0.000 1.049 11 V CB -0.743 31.126 31.823 0.076 0.000 0.662 11 V HN 0.416 nan 8.190 nan 0.000 0.455 12 S N -0.504 115.252 115.700 0.093 0.000 2.660 12 S HA 0.020 4.490 4.470 0.000 0.000 0.223 12 S C 1.400 176.014 174.600 0.023 0.000 0.963 12 S CA 0.394 58.625 58.200 0.051 0.000 0.932 12 S CB -0.149 63.072 63.200 0.035 0.000 0.775 12 S HN 0.591 nan 8.310 nan 0.000 0.531 13 E N -0.393 119.841 120.200 0.056 0.000 2.572 13 E HA 0.318 4.668 4.350 0.000 0.000 0.220 13 E C -0.491 175.838 176.600 -0.450 0.000 0.945 13 E CA 0.278 56.591 56.400 -0.144 0.000 1.070 13 E CB 0.573 30.220 29.700 -0.088 0.000 1.090 13 E HN 0.379 nan 8.360 nan 0.000 0.506 14 F N -0.015 119.938 119.950 0.004 0.000 2.706 14 F HA 0.621 5.148 4.527 -0.000 0.000 0.328 14 F C 0.864 176.670 175.800 0.009 0.000 1.123 14 F CA -0.210 57.792 58.000 0.004 0.000 0.978 14 F CB 1.440 40.442 39.000 0.004 0.000 1.404 14 F HN 0.003 nan 8.300 nan 0.000 0.497 15 G N 0.772 109.708 108.800 0.228 0.000 2.631 15 G HA2 -0.113 3.847 3.960 0.000 0.000 0.504 15 G HA3 -0.113 3.847 3.960 0.000 0.000 0.504 15 G C -0.097 174.848 174.900 0.075 0.000 1.306 15 G CA -0.566 44.612 45.100 0.129 0.000 0.897 15 G HN 0.669 nan 8.290 nan 0.000 0.520 16 R N -0.289 120.246 120.500 0.057 0.000 2.167 16 R HA 0.158 4.498 4.340 0.000 0.000 0.201 16 R C 0.504 176.819 176.300 0.026 0.000 1.024 16 R CA 0.705 56.826 56.100 0.036 0.000 1.053 16 R CB 0.141 30.461 30.300 0.034 0.000 0.987 16 R HN 0.650 nan 8.270 nan 0.000 0.493 17 D N 0.193 120.611 120.400 0.031 0.000 2.567 17 D HA 0.351 4.991 4.640 0.000 0.000 0.275 17 D C -0.576 175.739 176.300 0.024 0.000 1.195 17 D CA -0.404 53.610 54.000 0.024 0.000 1.087 17 D CB 0.810 41.625 40.800 0.025 0.000 1.165 17 D HN 0.004 nan 8.370 nan 0.000 0.609 18 A N 0.368 123.200 122.820 0.020 0.000 2.274 18 A HA 0.400 4.720 4.320 0.000 0.000 0.309 18 A C -0.081 177.517 177.584 0.023 0.000 1.226 18 A CA -0.233 51.815 52.037 0.019 0.000 0.853 18 A CB -0.160 18.848 19.000 0.013 0.000 1.146 18 A HN 0.613 nan 8.150 nan 0.000 0.518 19 N N 1.580 120.297 118.700 0.028 0.000 2.501 19 N HA -0.137 4.603 4.740 0.000 0.000 0.291 19 N C -1.294 174.235 175.510 0.032 0.000 1.304 19 N CA 1.563 54.631 53.050 0.031 0.000 0.686 19 N CB -0.389 38.112 38.487 0.023 0.000 0.924 19 N HN 0.790 nan 8.380 nan 0.000 0.533 20 D N -0.464 119.961 120.400 0.040 0.000 2.584 20 D HA 0.113 4.753 4.640 0.000 0.000 0.238 20 D C 0.992 177.319 176.300 0.045 0.000 1.302 20 D CA 0.012 54.036 54.000 0.039 0.000 0.884 20 D CB -0.301 40.523 40.800 0.041 0.000 1.456 20 D HN 0.308 nan 8.370 nan 0.000 0.528 21 T N -1.664 112.912 114.554 0.037 0.000 2.803 21 T HA -0.112 4.238 4.350 0.000 0.000 0.269 21 T C 2.074 176.791 174.700 0.029 0.000 1.052 21 T CA 1.529 63.649 62.100 0.034 0.000 1.136 21 T CB -0.516 68.366 68.868 0.024 0.000 0.864 21 T HN 0.345 nan 8.240 nan 0.000 0.467 22 G N 1.137 109.953 108.800 0.028 0.000 2.535 22 G HA2 -0.027 3.933 3.960 0.000 0.000 0.218 22 G HA3 -0.027 3.933 3.960 0.000 0.000 0.218 22 G C 0.772 175.697 174.900 0.041 0.000 1.122 22 G CA 0.500 45.615 45.100 0.026 0.000 0.769 22 G HN 0.679 nan 8.290 nan 0.000 0.549 23 S N -0.292 115.439 115.700 0.051 0.000 2.558 23 S HA 0.124 4.594 4.470 0.000 0.000 0.291 23 S C 1.937 176.581 174.600 0.074 0.000 1.306 23 S CA 0.561 58.803 58.200 0.069 0.000 1.056 23 S CB 0.625 63.872 63.200 0.078 0.000 0.836 23 S HN 0.286 nan 8.310 nan 0.000 0.504 24 T N 4.890 119.505 114.554 0.102 0.000 2.622 24 T HA -0.141 4.209 4.350 0.000 0.000 0.266 24 T C 1.533 176.279 174.700 0.077 0.000 1.047 24 T CA 2.084 64.254 62.100 0.116 0.000 1.159 24 T CB -0.683 68.287 68.868 0.170 0.000 0.863 24 T HN 0.788 nan 8.240 nan 0.000 0.422 25 E N 0.918 121.173 120.200 0.090 0.000 2.086 25 E HA -0.123 4.227 4.350 0.000 0.000 0.200 25 E C 2.313 178.906 176.600 -0.012 0.000 1.012 25 E CA 1.002 57.454 56.400 0.087 0.000 0.812 25 E CB -0.930 28.889 29.700 0.198 0.000 0.743 25 E HN 0.254 nan 8.360 nan 0.000 0.453 26 V N 1.096 121.036 119.914 0.043 0.000 2.255 26 V HA -0.340 3.780 4.120 0.000 0.000 0.247 26 V C 2.346 178.385 176.094 -0.092 0.000 1.051 26 V CA 2.190 64.484 62.300 -0.010 0.000 1.018 26 V CB -0.662 31.194 31.823 0.055 0.000 0.641 26 V HN 0.302 nan 8.190 nan 0.000 0.445 27 Q N -0.606 119.169 119.800 -0.041 0.000 2.096 27 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 27 Q C 2.358 178.307 176.000 -0.084 0.000 0.982 27 Q CA 2.007 57.783 55.803 -0.045 0.000 0.850 27 Q CB -0.385 28.349 28.738 -0.008 0.000 0.901 27 Q HN 0.577 nan 8.270 nan 0.000 0.422 28 V N 1.048 120.906 119.914 -0.093 0.000 2.223 28 V HA -0.311 3.809 4.120 0.000 0.000 0.244 28 V C 2.368 178.330 176.094 -0.220 0.000 1.045 28 V CA 1.938 64.168 62.300 -0.115 0.000 1.000 28 V CB -1.207 30.566 31.823 -0.082 0.000 0.635 28 V HN 0.428 nan 8.190 nan 0.000 0.445 29 A N -0.358 122.213 122.820 -0.416 0.000 1.903 29 A HA -0.270 4.050 4.320 0.000 0.000 0.219 29 A C 2.247 179.613 177.584 -0.364 0.000 1.191 29 A CA 2.433 54.094 52.037 -0.627 0.000 0.638 29 A CB -0.756 17.329 19.000 -1.526 0.000 0.823 29 A HN 0.505 nan 8.150 nan 0.000 0.451 30 L N -1.083 119.980 121.223 -0.267 0.000 2.046 30 L HA -0.113 4.227 4.340 0.000 0.000 0.208 30 L C 2.261 179.056 176.870 -0.125 0.000 1.077 30 L CA 1.008 55.756 54.840 -0.154 0.000 0.747 30 L CB -0.286 41.717 42.059 -0.095 0.000 0.896 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 L N -1.119 120.036 121.223 -0.113 0.000 2.610 31 L HA -0.066 4.274 4.340 0.000 0.000 0.232 31 L C 1.757 178.573 176.870 -0.089 0.000 1.149 31 L CA 0.469 55.262 54.840 -0.078 0.000 0.872 31 L CB -0.311 41.715 42.059 -0.055 0.000 0.992 31 L HN 0.265 nan 8.230 nan 0.000 0.447 32 T N -1.369 113.105 114.554 -0.133 0.000 3.018 32 T HA 0.142 4.492 4.350 0.000 0.000 0.246 32 T C 1.947 176.545 174.700 -0.169 0.000 1.026 32 T CA 0.672 62.694 62.100 -0.130 0.000 1.081 32 T CB 0.427 69.208 68.868 -0.145 0.000 0.970 32 T HN 0.323 nan 8.240 nan 0.000 0.475 33 A N 1.818 124.499 122.820 -0.231 0.000 1.929 33 A HA -0.098 4.222 4.320 0.000 0.000 0.216 33 A C 2.208 179.496 177.584 -0.492 0.000 1.176 33 A CA 1.269 53.059 52.037 -0.412 0.000 0.628 33 A CB -0.506 18.286 19.000 -0.346 0.000 0.816 33 A HN 0.505 nan 8.150 nan 0.000 0.444 34 Q N -0.300 119.369 119.800 -0.218 0.000 2.016 34 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 34 Q C 1.955 177.952 176.000 -0.006 0.000 0.978 34 Q CA 1.372 57.131 55.803 -0.073 0.000 0.833 34 Q CB -0.356 28.371 28.738 -0.018 0.000 0.895 34 Q HN 0.545 nan 8.270 nan 0.000 0.427 35 I N 1.664 122.220 120.570 -0.022 0.000 2.185 35 I HA -0.321 3.849 4.170 0.000 0.000 0.246 35 I C 1.623 177.772 176.117 0.053 0.000 1.088 35 I CA 1.703 63.016 61.300 0.020 0.000 1.347 35 I CB -1.275 36.718 38.000 -0.012 0.000 1.041 35 I HN 0.348 nan 8.210 nan 0.000 0.415 36 N N -0.525 118.183 118.700 0.013 0.000 2.251 36 N HA -0.103 4.637 4.740 0.000 0.000 0.181 36 N C 1.516 177.154 175.510 0.214 0.000 1.019 36 N CA 0.467 53.567 53.050 0.083 0.000 0.862 36 N CB -0.172 38.345 38.487 0.050 0.000 0.992 36 N HN 0.546 nan 8.380 nan 0.000 0.429 37 H N -0.253 118.855 119.070 0.064 0.000 2.563 37 H HA 0.032 4.588 4.556 0.000 0.000 0.272 37 H C 1.153 176.537 175.328 0.094 0.000 1.005 37 H CA -0.019 56.067 56.048 0.064 0.000 1.171 37 H CB 0.469 30.257 29.762 0.043 0.000 1.351 37 H HN 0.133 nan 8.280 nan 0.000 0.602 38 L N 0.030 121.404 121.223 0.251 0.000 2.672 38 L HA 0.041 4.381 4.340 0.000 0.000 0.236 38 L C 1.951 179.051 176.870 0.383 0.000 1.092 38 L CA 0.593 55.612 54.840 0.298 0.000 0.887 38 L CB 0.206 42.461 42.059 0.325 0.000 1.168 38 L HN 0.060 nan 8.230 nan 0.000 0.502 39 Q N -0.015 119.951 119.800 0.277 0.000 2.061 39 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 39 Q C 1.941 178.072 176.000 0.218 0.000 0.984 39 Q CA 1.838 57.786 55.803 0.241 0.000 0.846 39 Q CB -0.579 28.247 28.738 0.147 0.000 0.902 39 Q HN 0.626 nan 8.270 nan 0.000 0.421 40 G N 0.320 109.222 108.800 0.171 0.000 2.476 40 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 40 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 40 G C 1.203 176.175 174.900 0.120 0.000 1.164 40 G CA 1.499 46.671 45.100 0.120 0.000 0.768 40 G HN 0.490 nan 8.290 nan 0.000 0.560 41 H N 0.139 119.234 119.070 0.042 0.000 2.352 41 H HA -0.042 4.514 4.556 0.000 0.000 0.299 41 H C 1.983 177.242 175.328 -0.116 0.000 1.097 41 H CA 1.635 57.645 56.048 -0.063 0.000 1.311 41 H CB -0.469 29.159 29.762 -0.222 0.000 1.377 41 H HN 0.386 nan 8.280 nan 0.000 0.504 42 F N -0.165 119.677 119.950 -0.181 0.000 2.615 42 F HA 0.208 4.735 4.527 -0.000 0.000 0.297 42 F C 2.659 178.390 175.800 -0.114 0.000 1.124 42 F CA 0.519 58.383 58.000 -0.228 0.000 1.451 42 F CB -0.283 38.655 39.000 -0.103 0.000 1.103 42 F HN 0.339 nan 8.300 nan 0.000 0.569 43 A N -0.840 122.032 122.820 0.087 0.000 1.978 43 A HA -0.124 4.196 4.320 0.000 0.000 0.220 43 A C 1.459 179.029 177.584 -0.023 0.000 1.170 43 A CA 1.436 53.498 52.037 0.042 0.000 0.636 43 A CB -0.265 18.757 19.000 0.037 0.000 0.810 43 A HN 0.182 nan 8.150 nan 0.000 0.448 44 E N -2.366 117.784 120.200 -0.083 0.000 2.390 44 E HA 0.441 4.791 4.350 0.000 0.000 0.249 44 E C -0.348 176.126 176.600 -0.210 0.000 0.981 44 E CA -0.873 55.408 56.400 -0.198 0.000 0.860 44 E CB 0.635 30.142 29.700 -0.321 0.000 1.278 44 E HN 0.429 nan 8.360 nan 0.000 0.416 45 H N -0.116 118.868 119.070 -0.144 0.000 2.731 45 H HA -0.193 4.363 4.556 0.000 0.000 0.305 45 H C 0.924 176.148 175.328 -0.173 0.000 1.132 45 H CA 1.024 56.966 56.048 -0.176 0.000 1.148 45 H CB -1.081 28.525 29.762 -0.259 0.000 1.379 45 H HN 0.328 nan 8.280 nan 0.000 0.398 46 K N 0.705 121.077 120.400 -0.046 0.000 2.163 46 K HA -0.228 4.092 4.320 0.000 0.000 0.210 46 K C 1.258 177.817 176.600 -0.069 0.000 1.048 46 K CA 1.788 58.066 56.287 -0.015 0.000 0.928 46 K CB -0.088 32.401 32.500 -0.018 0.000 0.716 46 K HN 0.454 nan 8.250 nan 0.000 0.459 47 K N 1.142 121.462 120.400 -0.135 0.000 2.551 47 K HA -0.022 4.298 4.320 0.000 0.000 0.204 47 K C -0.087 176.275 176.600 -0.396 0.000 1.033 47 K CA 0.013 56.091 56.287 -0.348 0.000 1.187 47 K CB 0.192 32.575 32.500 -0.196 0.000 0.900 47 K HN 0.048 nan 8.250 nan 0.000 0.499 48 D N 1.029 121.326 120.400 -0.172 0.000 2.845 48 D HA -0.012 4.628 4.640 0.000 0.000 0.235 48 D C 0.938 177.324 176.300 0.143 0.000 1.158 48 D CA -0.038 53.947 54.000 -0.025 0.000 0.990 48 D CB 0.032 40.813 40.800 -0.032 0.000 1.094 48 D HN 0.182 nan 8.370 nan 0.000 0.486 49 H N 0.881 120.072 119.070 0.202 0.000 2.251 49 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 49 H C 1.366 176.875 175.328 0.302 0.000 1.078 49 H CA 1.507 57.693 56.048 0.230 0.000 1.246 49 H CB -0.390 29.501 29.762 0.215 0.000 1.358 49 H HN 0.486 nan 8.280 nan 0.000 0.488 50 H N 0.340 119.553 119.070 0.238 0.000 2.292 50 H HA -0.122 4.434 4.556 0.000 0.000 0.292 50 H C 2.594 178.027 175.328 0.176 0.000 1.100 50 H CA 1.749 57.893 56.048 0.160 0.000 1.238 50 H CB -0.510 29.320 29.762 0.114 0.000 1.355 50 H HN 0.168 nan 8.280 nan 0.000 0.484 51 S N -0.543 115.377 115.700 0.367 0.000 2.383 51 S HA -0.130 4.340 4.470 0.000 0.000 0.227 51 S C 2.189 177.094 174.600 0.508 0.000 1.026 51 S CA 1.122 59.553 58.200 0.385 0.000 0.981 51 S CB -0.027 63.394 63.200 0.368 0.000 0.818 51 S HN 0.304 nan 8.310 nan 0.000 0.472 52 R N 1.926 122.730 120.500 0.507 0.000 2.083 52 R HA -0.010 4.330 4.340 0.000 0.000 0.237 52 R C 2.323 178.638 176.300 0.024 0.000 1.137 52 R CA 1.457 57.594 56.100 0.062 0.000 0.951 52 R CB -0.361 29.962 30.300 0.039 0.000 0.851 52 R HN 0.218 nan 8.270 nan 0.000 0.434 53 R N -0.518 120.041 120.500 0.099 0.000 2.154 53 R HA -0.137 4.203 4.340 0.000 0.000 0.248 53 R C 1.876 178.197 176.300 0.036 0.000 1.155 53 R CA 1.840 57.965 56.100 0.042 0.000 0.979 53 R CB -0.579 29.737 30.300 0.027 0.000 0.869 53 R HN 0.477 nan 8.270 nan 0.000 0.452 54 G N 0.885 109.736 108.800 0.086 0.000 2.395 54 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 54 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 54 G C 1.306 176.243 174.900 0.062 0.000 1.177 54 G CA 0.336 45.484 45.100 0.080 0.000 0.794 54 G HN 0.323 nan 8.290 nan 0.000 0.532 55 L N 0.172 121.437 121.223 0.070 0.000 2.129 55 L HA -0.009 4.331 4.340 0.000 0.000 0.212 55 L C 2.418 179.258 176.870 -0.051 0.000 1.087 55 L CA 1.415 56.255 54.840 -0.001 0.000 0.757 55 L CB -0.435 41.486 42.059 -0.231 0.000 0.896 55 L HN 0.112 nan 8.230 nan 0.000 0.434 56 L N -0.295 120.890 121.223 -0.063 0.000 2.044 56 L HA -0.113 4.227 4.340 0.000 0.000 0.205 56 L C 2.774 179.628 176.870 -0.027 0.000 1.075 56 L CA 1.875 56.683 54.840 -0.053 0.000 0.747 56 L CB -0.958 41.070 42.059 -0.052 0.000 0.903 56 L HN 0.367 nan 8.230 nan 0.000 0.435 57 R N -0.989 119.503 120.500 -0.013 0.000 2.139 57 R HA -0.220 4.120 4.340 0.000 0.000 0.243 57 R C 2.151 178.447 176.300 -0.007 0.000 1.145 57 R CA 1.655 57.751 56.100 -0.008 0.000 0.976 57 R CB -0.143 30.157 30.300 -0.000 0.000 0.866 57 R HN 0.310 nan 8.270 nan 0.000 0.449 58 M N -0.420 119.177 119.600 -0.005 0.000 2.098 58 M HA -0.133 4.347 4.480 0.000 0.000 0.262 58 M C 2.179 178.472 176.300 -0.012 0.000 1.072 58 M CA 1.480 56.777 55.300 -0.006 0.000 1.133 58 M CB 0.042 32.642 32.600 0.001 0.000 1.344 58 M HN 0.022 nan 8.290 nan 0.000 0.414 59 V N -0.876 119.028 119.914 -0.017 0.000 2.343 59 V HA -0.224 3.896 4.120 0.000 0.000 0.247 59 V C 2.276 178.364 176.094 -0.010 0.000 1.051 59 V CA 2.003 64.293 62.300 -0.016 0.000 1.036 59 V CB -1.291 30.517 31.823 -0.025 0.000 0.654 59 V HN 0.384 nan 8.190 nan 0.000 0.451 60 S N 0.933 116.625 115.700 -0.013 0.000 2.351 60 S HA -0.332 4.138 4.470 0.000 0.000 0.220 60 S C 2.095 176.691 174.600 -0.006 0.000 1.035 60 S CA 2.260 60.454 58.200 -0.010 0.000 1.031 60 S CB -0.488 62.704 63.200 -0.013 0.000 0.928 60 S HN 0.904 nan 8.310 nan 0.000 0.433 61 Q N 1.352 121.148 119.800 -0.007 0.000 2.119 61 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 61 Q C 2.197 178.198 176.000 0.002 0.000 0.972 61 Q CA 1.222 57.022 55.803 -0.006 0.000 0.847 61 Q CB -0.415 28.317 28.738 -0.011 0.000 0.903 61 Q HN 0.438 nan 8.270 nan 0.000 0.433 62 R N 0.619 121.119 120.500 0.001 0.000 2.094 62 R HA -0.179 4.161 4.340 0.000 0.000 0.239 62 R C 2.577 178.895 176.300 0.030 0.000 1.137 62 R CA 1.623 57.727 56.100 0.008 0.000 0.943 62 R CB -0.178 30.119 30.300 -0.004 0.000 0.850 62 R HN 0.143 nan 8.270 nan 0.000 0.433 63 R N 1.152 121.668 120.500 0.027 0.000 2.091 63 R HA -0.126 4.214 4.340 0.000 0.000 0.238 63 R C 1.965 178.291 176.300 0.044 0.000 1.136 63 R CA 1.943 58.067 56.100 0.040 0.000 0.959 63 R CB -0.261 30.054 30.300 0.024 0.000 0.856 63 R HN 0.288 nan 8.270 nan 0.000 0.437 64 K N 0.038 120.455 120.400 0.029 0.000 2.147 64 K HA -0.046 4.274 4.320 0.000 0.000 0.205 64 K C 2.121 178.757 176.600 0.060 0.000 1.049 64 K CA 0.976 57.280 56.287 0.029 0.000 0.936 64 K CB -0.051 32.452 32.500 0.004 0.000 0.722 64 K HN 0.152 nan 8.250 nan 0.000 0.446 65 L N 0.258 121.521 121.223 0.066 0.000 2.044 65 L HA -0.137 4.203 4.340 0.000 0.000 0.205 65 L C 2.225 179.197 176.870 0.170 0.000 1.075 65 L CA 0.987 55.894 54.840 0.112 0.000 0.747 65 L CB -0.479 41.624 42.059 0.074 0.000 0.903 65 L HN 0.136 nan 8.230 nan 0.000 0.435 66 L N -0.112 121.199 121.223 0.148 0.000 2.012 66 L HA -0.254 4.086 4.340 0.000 0.000 0.210 66 L C 2.345 179.269 176.870 0.090 0.000 1.073 66 L CA 1.232 56.211 54.840 0.231 0.000 0.748 66 L CB -0.631 41.600 42.059 0.288 0.000 0.891 66 L HN 0.311 nan 8.230 nan 0.000 0.431 67 D N -1.077 119.338 120.400 0.027 0.000 2.149 67 D HA -0.249 4.391 4.640 0.000 0.000 0.198 67 D C 1.846 178.119 176.300 -0.044 0.000 0.990 67 D CA 1.241 55.194 54.000 -0.077 0.000 0.839 67 D CB -0.247 40.542 40.800 -0.019 0.000 0.948 67 D HN 0.325 nan 8.370 nan 0.000 0.460 68 Y N 1.698 121.959 120.300 -0.065 0.000 2.070 68 Y HA -0.193 4.357 4.550 -0.000 0.000 0.280 68 Y C 2.150 178.021 175.900 -0.047 0.000 1.148 68 Y CA 1.083 59.156 58.100 -0.045 0.000 1.125 68 Y CB -0.677 37.774 38.460 -0.014 0.000 0.975 68 Y HN -0.098 nan 8.280 nan 0.000 0.492 69 L N 1.364 122.459 121.223 -0.214 0.000 2.012 69 L HA -0.248 4.092 4.340 0.000 0.000 0.210 69 L C 2.302 179.034 176.870 -0.230 0.000 1.073 69 L CA 2.395 57.082 54.840 -0.255 0.000 0.748 69 L CB -1.181 40.906 42.059 0.047 0.000 0.891 69 L HN 0.402 nan 8.230 nan 0.000 0.431 70 K N -0.442 119.743 120.400 -0.357 0.000 2.362 70 K HA -0.180 4.140 4.320 0.000 0.000 0.200 70 K C 1.931 178.350 176.600 -0.302 0.000 1.046 70 K CA 0.804 56.773 56.287 -0.530 0.000 0.952 70 K CB 0.045 31.785 32.500 -1.265 0.000 0.753 70 K HN 0.194 nan 8.250 nan 0.000 0.466 71 R N -0.190 120.158 120.500 -0.253 0.000 2.362 71 R HA 0.084 4.424 4.340 0.000 0.000 0.227 71 R C 0.312 176.511 176.300 -0.169 0.000 0.905 71 R CA 0.180 56.183 56.100 -0.163 0.000 1.067 71 R CB 0.502 30.750 30.300 -0.086 0.000 1.078 71 R HN -0.078 nan 8.270 nan 0.000 0.516 72 K N -0.015 120.233 120.400 -0.253 0.000 2.582 72 K HA 0.112 4.432 4.320 0.000 0.000 0.204 72 K C -0.948 175.544 176.600 -0.180 0.000 1.221 72 K CA 0.073 56.213 56.287 -0.244 0.000 1.048 72 K CB 1.210 33.440 32.500 -0.451 0.000 1.011 72 K HN 0.005 nan 8.250 nan 0.000 0.597 73 D N 0.682 120.998 120.400 -0.139 0.000 3.018 73 D HA -0.034 4.606 4.640 0.000 0.000 0.188 73 D C 0.651 176.939 176.300 -0.019 0.000 1.300 73 D CA 0.088 54.046 54.000 -0.069 0.000 1.411 73 D CB 0.087 40.847 40.800 -0.065 0.000 1.234 73 D HN -0.230 nan 8.370 nan 0.000 0.695 74 V N 1.252 121.158 119.914 -0.014 0.000 2.828 74 V HA -0.186 3.934 4.120 0.000 0.000 0.260 74 V C 2.603 178.753 176.094 0.094 0.000 1.101 74 V CA 2.147 64.472 62.300 0.040 0.000 1.123 74 V CB -0.793 31.039 31.823 0.015 0.000 0.704 74 V HN 0.536 nan 8.190 nan 0.000 0.493 75 A N 0.554 123.405 122.820 0.051 0.000 1.832 75 A HA -0.181 4.139 4.320 0.000 0.000 0.214 75 A C 2.453 180.070 177.584 0.054 0.000 1.204 75 A CA 1.745 53.808 52.037 0.044 0.000 0.606 75 A CB -0.557 18.455 19.000 0.021 0.000 0.849 75 A HN 0.420 nan 8.150 nan 0.000 0.445 76 R N -1.936 118.596 120.500 0.052 0.000 2.091 76 R HA -0.204 4.136 4.340 0.000 0.000 0.238 76 R C 2.055 178.402 176.300 0.077 0.000 1.136 76 R CA 1.972 58.103 56.100 0.053 0.000 0.959 76 R CB -0.561 29.766 30.300 0.045 0.000 0.856 76 R HN 0.621 nan 8.270 nan 0.000 0.437 77 Y N 1.788 122.080 120.300 -0.013 0.000 2.014 77 Y HA -0.332 4.218 4.550 0.000 0.000 0.270 77 Y C 2.450 178.355 175.900 0.008 0.000 1.145 77 Y CA 2.814 60.910 58.100 -0.006 0.000 1.106 77 Y CB -0.985 37.462 38.460 -0.022 0.000 0.968 77 Y HN 0.231 nan 8.280 nan 0.000 0.484 78 T N -0.125 114.395 114.554 -0.057 0.000 2.714 78 T HA -0.280 4.070 4.350 0.000 0.000 0.268 78 T C 1.960 176.572 174.700 -0.145 0.000 1.036 78 T CA 1.637 63.652 62.100 -0.143 0.000 1.148 78 T CB -0.468 68.409 68.868 0.015 0.000 0.856 78 T HN 0.279 nan 8.240 nan 0.000 0.462 79 R N 0.856 121.313 120.500 -0.073 0.000 2.080 79 R HA 0.091 4.431 4.340 0.000 0.000 0.236 79 R C 2.602 178.873 176.300 -0.049 0.000 1.137 79 R CA 1.260 57.334 56.100 -0.043 0.000 0.943 79 R CB -1.246 29.048 30.300 -0.009 0.000 0.846 79 R HN 0.495 nan 8.270 nan 0.000 0.431 80 L N 0.915 122.100 121.223 -0.063 0.000 2.042 80 L HA -0.187 4.153 4.340 0.000 0.000 0.210 80 L C 2.144 178.964 176.870 -0.083 0.000 1.076 80 L CA 1.285 56.113 54.840 -0.019 0.000 0.749 80 L CB -0.250 41.790 42.059 -0.032 0.000 0.893 80 L HN 0.064 nan 8.230 nan 0.000 0.432 81 I N 0.303 120.732 120.570 -0.234 0.000 2.151 81 I HA -0.347 3.823 4.170 0.000 0.000 0.243 81 I C 2.474 178.537 176.117 -0.090 0.000 1.080 81 I CA 1.789 62.964 61.300 -0.208 0.000 1.339 81 I CB -1.396 36.425 38.000 -0.297 0.000 1.039 81 I HN 0.521 nan 8.210 nan 0.000 0.409 82 E N 0.973 121.131 120.200 -0.070 0.000 2.021 82 E HA -0.268 4.082 4.350 0.000 0.000 0.200 82 E C 2.254 178.855 176.600 0.002 0.000 1.015 82 E CA 1.307 57.689 56.400 -0.030 0.000 0.824 82 E CB -0.095 29.589 29.700 -0.026 0.000 0.762 82 E HN 0.144 nan 8.360 nan 0.000 0.454 83 R N -0.058 120.460 120.500 0.029 0.000 2.355 83 R HA -0.108 4.232 4.340 0.000 0.000 0.219 83 R C 1.303 177.668 176.300 0.108 0.000 1.107 83 R CA 0.644 56.789 56.100 0.076 0.000 1.021 83 R CB -0.143 30.225 30.300 0.114 0.000 0.852 83 R HN 0.244 nan 8.270 nan 0.000 0.475 84 L N -1.967 119.290 121.223 0.057 0.000 2.966 84 L HA 0.291 4.631 4.340 0.000 0.000 0.262 84 L C 1.131 178.001 176.870 0.001 0.000 1.165 84 L CA 0.584 55.439 54.840 0.026 0.000 0.978 84 L CB 0.240 42.291 42.059 -0.013 0.000 1.337 84 L HN 0.171 nan 8.230 nan 0.000 0.563 85 G N 0.682 109.480 108.800 -0.004 0.000 2.361 85 G HA2 -0.308 3.652 3.960 0.000 0.000 0.294 85 G HA3 -0.308 3.652 3.960 0.000 0.000 0.294 85 G C 0.362 175.253 174.900 -0.014 0.000 1.004 85 G CA 0.795 45.890 45.100 -0.008 0.000 0.870 85 G HN 0.205 nan 8.290 nan 0.000 0.510 86 L N -1.998 119.208 121.223 -0.029 0.000 2.855 86 L HA 0.762 5.102 4.340 0.000 0.000 0.204 86 L C 1.773 178.632 176.870 -0.018 0.000 1.206 86 L CA 0.139 54.965 54.840 -0.024 0.000 0.942 86 L CB 0.167 42.206 42.059 -0.032 0.000 1.832 86 L HN 0.338 nan 8.230 nan 0.000 0.522 87 R N 0.415 120.917 120.500 0.003 0.000 3.741 87 R HA -0.214 4.126 4.340 0.000 0.000 0.292 87 R C -0.433 175.880 176.300 0.023 0.000 1.176 87 R CA 0.814 56.932 56.100 0.030 0.000 0.794 87 R CB -1.359 28.964 30.300 0.039 0.000 1.213 87 R HN 0.579 nan 8.270 nan 0.000 0.494 88 R N 0.000 120.508 120.500 0.013 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.107 56.100 0.012 0.000 0.921 88 R CB 0.000 30.309 30.300 0.015 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535