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 2do2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG GcGSGTPKDA TDRccFVHcc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 0.000 174.680 174.600 0.133 0.000 1.055 1 S CA 0.000 58.234 58.200 0.057 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 0.471 121.793 121.223 0.166 0.000 2.189 2 L HA -0.137 4.178 4.340 -0.041 0.000 0.214 2 L C 2.191 179.172 176.870 0.185 0.000 1.097 2 L CA 1.060 56.044 54.840 0.239 0.000 0.764 2 L CB -0.724 41.452 42.059 0.195 0.000 0.900 2 L HN 0.646 nan 8.230 nan 0.000 0.436 3 L N -0.211 121.072 121.223 0.100 0.000 2.017 3 L HA -0.206 4.109 4.340 -0.041 0.000 0.208 3 L C 2.493 179.409 176.870 0.076 0.000 1.073 3 L CA 1.748 56.626 54.840 0.063 0.000 0.745 3 L CB -0.427 41.642 42.059 0.017 0.000 0.894 3 L HN 0.140 nan 8.230 nan 0.000 0.432 4 E N -1.513 118.708 120.200 0.035 0.000 2.047 4 E HA -0.229 4.096 4.350 -0.041 0.000 0.191 4 E C 1.979 178.740 176.600 0.268 0.000 0.987 4 E CA 1.138 57.585 56.400 0.078 0.000 0.799 4 E CB -0.410 29.078 29.700 -0.354 0.000 0.752 4 E HN 0.316 nan 8.360 nan 0.000 0.449 5 F N 0.855 120.879 119.950 0.123 0.000 2.126 5 F HA -0.070 4.438 4.527 -0.031 0.000 0.299 5 F C 2.118 177.975 175.800 0.096 0.000 1.096 5 F CA 1.737 59.820 58.000 0.138 0.000 1.255 5 F CB -0.787 38.326 39.000 0.187 0.000 0.997 5 F HN 0.060 nan 8.300 nan 0.000 0.479 6 G N -0.514 108.310 108.800 0.039 0.000 2.422 6 G HA2 -0.270 3.665 3.960 -0.041 0.000 0.218 6 G HA3 -0.270 3.665 3.960 -0.041 0.000 0.218 6 G C 1.770 176.650 174.900 -0.033 0.000 1.140 6 G CA 0.745 45.797 45.100 -0.079 0.000 0.775 6 G HN 0.398 nan 8.290 nan 0.000 0.545 7 K N -0.425 120.007 120.400 0.054 0.000 2.076 7 K HA 0.144 4.439 4.320 -0.041 0.000 0.204 7 K C 2.397 179.065 176.600 0.112 0.000 1.051 7 K CA 0.719 57.060 56.287 0.090 0.000 0.949 7 K CB -0.211 32.374 32.500 0.141 0.000 0.726 7 K HN 0.282 nan 8.250 nan 0.000 0.443 8 M N 0.823 120.499 119.600 0.127 0.000 2.117 8 M HA -0.159 4.296 4.480 -0.041 0.000 0.262 8 M C 1.807 178.097 176.300 -0.017 0.000 1.065 8 M CA 1.571 56.908 55.300 0.061 0.000 1.114 8 M CB -0.040 32.554 32.600 -0.010 0.000 1.361 8 M HN 0.181 nan 8.290 nan 0.000 0.408 9 I N -0.210 120.287 120.570 -0.120 0.000 2.252 9 I HA -0.296 3.850 4.170 -0.041 0.000 0.245 9 I C 2.281 178.365 176.117 -0.056 0.000 1.102 9 I CA 0.779 61.987 61.300 -0.154 0.000 1.385 9 I CB -0.509 37.285 38.000 -0.343 0.000 1.064 9 I HN 0.342 nan 8.210 nan 0.000 0.414 10 L N 1.105 122.308 121.223 -0.033 0.000 2.017 10 L HA -0.221 4.094 4.340 -0.041 0.000 0.208 10 L C 2.390 179.267 176.870 0.011 0.000 1.073 10 L CA 1.930 56.767 54.840 -0.005 0.000 0.745 10 L CB -0.635 41.426 42.059 0.003 0.000 0.894 10 L HN 0.202 nan 8.230 nan 0.000 0.432 11 E N -0.852 119.367 120.200 0.032 0.000 2.077 11 E HA -0.210 4.116 4.350 -0.041 0.000 0.193 11 E C 2.036 178.657 176.600 0.033 0.000 0.989 11 E CA 1.314 57.742 56.400 0.046 0.000 0.800 11 E CB -0.109 29.644 29.700 0.088 0.000 0.746 11 E HN 0.532 nan 8.360 nan 0.000 0.452 12 E N -0.067 120.149 120.200 0.026 0.000 2.016 12 E HA -0.118 4.207 4.350 -0.041 0.000 0.190 12 E C 2.393 179.006 176.600 0.022 0.000 0.985 12 E CA 1.898 58.311 56.400 0.023 0.000 0.802 12 E CB -0.317 29.393 29.700 0.017 0.000 0.762 12 E HN 0.377 nan 8.360 nan 0.000 0.448 13 T N -2.389 112.178 114.554 0.021 0.000 3.037 13 T HA 0.345 4.670 4.350 -0.041 0.000 0.252 13 T C 1.047 175.742 174.700 -0.008 0.000 1.073 13 T CA 0.717 62.830 62.100 0.022 0.000 1.091 13 T CB 0.462 69.366 68.868 0.061 0.000 0.935 13 T HN 0.344 nan 8.240 nan 0.000 0.488 17 L N 2.027 123.218 121.223 -0.054 0.000 2.326 17 L HA 0.291 4.606 4.340 -0.041 0.000 0.278 17 L C 1.525 178.400 176.870 0.007 0.000 1.092 17 L CA -0.003 54.824 54.840 -0.021 0.000 0.810 17 L CB 1.258 43.303 42.059 -0.023 0.000 1.153 17 L HN 0.983 nan 8.230 nan 0.000 0.439 18 A N 4.784 127.613 122.820 0.016 0.000 1.884 18 A HA -0.108 4.188 4.320 -0.041 0.000 0.219 18 A C 0.957 178.579 177.584 0.062 0.000 1.197 18 A CA 1.363 53.422 52.037 0.038 0.000 0.637 18 A CB -0.518 18.459 19.000 -0.037 0.000 0.827 18 A HN 0.591 nan 8.150 nan 0.000 0.450 19 I N 0.243 120.837 120.570 0.040 0.000 2.359 19 I HA 0.242 4.387 4.170 -0.041 0.000 0.294 19 I C -1.644 174.482 176.117 0.015 0.000 0.987 19 I CA -1.776 59.549 61.300 0.043 0.000 1.225 19 I CB 2.091 40.121 38.000 0.050 0.000 1.366 19 I HN 0.159 nan 8.210 nan 0.000 0.466 20 P HA 0.154 nan 4.420 nan 0.000 0.268 20 P C 0.804 178.111 177.300 0.012 0.000 1.329 20 P CA 0.134 63.250 63.100 0.026 0.000 0.899 20 P CB 0.689 32.405 31.700 0.027 0.000 1.378 21 S N -0.274 115.385 115.700 -0.068 0.000 2.368 21 S HA -0.092 4.353 4.470 -0.041 0.000 0.224 21 S C 0.885 175.295 174.600 -0.317 0.000 1.029 21 S CA 1.235 59.301 58.200 -0.222 0.000 0.988 21 S CB -0.621 62.285 63.200 -0.490 0.000 0.838 21 S HN 0.278 nan 8.310 nan 0.000 0.462 22 Y N 0.502 120.781 120.300 -0.034 0.000 2.557 22 Y HA 0.270 4.798 4.550 -0.038 0.000 0.247 22 Y C 2.103 178.027 175.900 0.040 0.000 1.164 22 Y CA -0.263 57.784 58.100 -0.088 0.000 1.218 22 Y CB -0.016 38.223 38.460 -0.368 0.000 1.210 22 Y HN 0.267 nan 8.280 nan 0.000 0.529 23 S N -0.870 114.939 115.700 0.180 0.000 2.446 23 S HA -0.021 4.424 4.470 -0.041 0.000 0.225 23 S C 1.121 175.827 174.600 0.177 0.000 1.016 23 S CA 0.660 58.963 58.200 0.172 0.000 0.943 23 S CB -0.236 63.039 63.200 0.126 0.000 0.786 23 S HN 0.214 nan 8.310 nan 0.000 0.508 24 S N -0.212 115.595 115.700 0.179 0.000 2.569 24 S HA 0.404 4.849 4.470 -0.041 0.000 0.215 24 S C -0.921 173.801 174.600 0.203 0.000 1.096 24 S CA -0.803 57.499 58.200 0.169 0.000 1.183 24 S CB -0.493 62.780 63.200 0.122 0.000 1.324 24 S HN 0.420 nan 8.310 nan 0.000 0.421 25 Y N 2.155 122.510 120.300 0.091 0.000 2.360 25 Y HA 0.619 5.145 4.550 -0.041 0.000 0.337 25 Y C 0.929 176.848 175.900 0.033 0.000 1.039 25 Y CA 0.938 59.066 58.100 0.046 0.000 1.109 25 Y CB 0.946 39.400 38.460 -0.011 0.000 1.201 25 Y HN 0.825 nan 8.280 nan 0.000 0.458 26 G N 2.863 111.533 108.800 -0.217 0.000 2.574 26 G HA2 -0.326 3.609 3.960 -0.041 0.000 0.282 26 G HA3 -0.326 3.609 3.960 -0.041 0.000 0.282 26 G C 0.661 175.547 174.900 -0.023 0.000 1.257 26 G CA 0.095 45.035 45.100 -0.267 0.000 0.956 26 G HN 0.901 nan 8.290 nan 0.000 0.560 27 c N -1.500 117.084 118.600 -0.026 0.000 2.735 27 c HA 0.430 4.975 4.570 -0.041 0.000 0.271 27 c C 1.771 175.701 174.090 -0.266 0.000 1.281 27 c CA 1.102 57.377 56.329 -0.090 0.000 1.719 27 c CB -0.847 41.576 42.510 -0.145 0.000 2.024 27 c HN 0.488 nan 8.230 nan 0.000 0.566 28 Y N -1.332 119.056 120.300 0.147 0.000 2.500 28 Y HA 0.278 4.804 4.550 -0.040 0.000 0.246 28 Y C 0.987 177.021 175.900 0.223 0.000 1.146 28 Y CA -0.313 57.906 58.100 0.198 0.000 1.230 28 Y CB 0.078 38.689 38.460 0.253 0.000 1.214 28 Y HN 0.123 nan 8.280 nan 0.000 0.526 29 c N 1.766 120.571 118.600 0.342 0.000 2.200 29 c HA 0.695 5.240 4.570 -0.041 0.000 0.328 29 c C 1.273 175.530 174.090 0.277 0.000 1.148 29 c CA 0.313 56.848 56.329 0.344 0.000 1.624 29 c CB -0.780 41.959 42.510 0.383 0.000 2.167 29 c HN 0.922 nan 8.230 nan 0.000 0.484 30 G N 3.273 112.232 108.800 0.265 0.000 3.050 30 G HA2 -0.072 3.863 3.960 -0.041 0.000 0.234 30 G HA3 -0.072 3.863 3.960 -0.041 0.000 0.234 30 G C 0.601 175.610 174.900 0.182 0.000 1.521 30 G CA -0.061 45.170 45.100 0.218 0.000 1.090 30 G HN 1.092 nan 8.290 nan 0.000 0.556 31 G N 1.421 110.304 108.800 0.137 0.000 3.180 31 G HA2 0.467 4.402 3.960 -0.041 0.000 0.252 31 G HA3 0.467 4.402 3.960 -0.041 0.000 0.252 31 G C 0.981 175.926 174.900 0.075 0.000 0.871 31 G CA 1.122 46.284 45.100 0.102 0.000 1.979 31 G HN 1.793 nan 8.290 nan 0.000 0.624 32 c N -0.031 118.642 118.600 0.121 0.000 2.657 32 c HA 0.749 5.294 4.570 -0.041 0.000 0.420 32 c C 1.468 175.587 174.090 0.048 0.000 1.323 32 c CA 0.106 56.494 56.329 0.098 0.000 1.894 32 c CB 0.820 43.531 42.510 0.335 0.000 2.681 32 c HN 0.474 nan 8.230 nan 0.000 0.613 33 G N 2.106 110.834 108.800 -0.120 0.000 3.824 33 G HA2 0.521 4.456 3.960 -0.041 0.000 0.198 33 G HA3 0.521 4.456 3.960 -0.041 0.000 0.198 33 G C -0.018 174.870 174.900 -0.019 0.000 1.400 33 G CA 0.733 45.823 45.100 -0.016 0.000 0.912 33 G HN 1.537 nan 8.290 nan 0.000 0.638 34 S N -1.316 114.250 115.700 -0.224 0.000 2.752 34 S HA 0.822 5.267 4.470 -0.041 0.000 0.284 34 S C 0.065 174.556 174.600 -0.182 0.000 1.189 34 S CA 0.506 58.667 58.200 -0.064 0.000 0.835 34 S CB 1.693 64.911 63.200 0.030 0.000 1.192 34 S HN 2.310 nan 8.310 nan 0.000 0.506 35 G N -0.259 108.575 108.800 0.058 0.000 2.566 35 G HA2 0.175 4.110 3.960 -0.041 0.000 0.599 35 G HA3 0.175 4.110 3.960 -0.041 0.000 0.599 35 G C -0.636 174.372 174.900 0.180 0.000 1.292 35 G CA -0.370 44.766 45.100 0.060 0.000 0.922 35 G HN 1.203 nan 8.290 nan 0.000 0.514 36 T N 3.167 117.770 114.554 0.081 0.000 2.767 36 T HA 0.614 4.939 4.350 -0.041 0.000 0.284 36 T C -2.203 172.510 174.700 0.021 0.000 0.973 36 T CA -0.524 61.578 62.100 0.002 0.000 0.996 36 T CB 1.522 70.365 68.868 -0.042 0.000 0.927 36 T HN 0.474 nan 8.240 nan 0.000 0.456 37 P HA 0.077 nan 4.420 nan 0.000 0.262 37 P C 0.657 177.884 177.300 -0.122 0.000 1.182 37 P CA -0.229 62.858 63.100 -0.023 0.000 0.761 37 P CB 0.608 32.212 31.700 -0.161 0.000 0.795 38 K N 2.026 122.290 120.400 -0.228 0.000 2.116 38 K HA -0.007 4.289 4.320 -0.041 0.000 0.203 38 K C 0.775 177.145 176.600 -0.384 0.000 1.052 38 K CA 1.542 57.572 56.287 -0.428 0.000 0.952 38 K CB -0.370 31.559 32.500 -0.952 0.000 0.729 38 K HN 0.655 nan 8.250 nan 0.000 0.446 39 D N -2.788 117.435 120.400 -0.295 0.000 2.825 39 D HA 0.270 4.885 4.640 -0.041 0.000 0.327 39 D C 0.728 177.002 176.300 -0.043 0.000 1.277 39 D CA -0.059 53.850 54.000 -0.151 0.000 0.950 39 D CB 0.306 41.014 40.800 -0.154 0.000 1.438 39 D HN -0.133 nan 8.370 nan 0.000 0.526 40 A N 0.016 122.839 122.820 0.005 0.000 1.873 40 A HA -0.161 4.134 4.320 -0.041 0.000 0.218 40 A C 2.017 179.643 177.584 0.071 0.000 1.193 40 A CA 3.024 55.082 52.037 0.034 0.000 0.629 40 A CB -1.530 17.500 19.000 0.049 0.000 0.826 40 A HN 0.650 nan 8.150 nan 0.000 0.447 41 T N -0.431 114.179 114.554 0.093 0.000 2.759 41 T HA -0.155 4.170 4.350 -0.041 0.000 0.269 41 T C 1.676 176.483 174.700 0.179 0.000 1.042 41 T CA 1.731 63.919 62.100 0.147 0.000 1.140 41 T CB -0.408 68.415 68.868 -0.075 0.000 0.864 41 T HN 0.564 nan 8.240 nan 0.000 0.455 42 D N 0.566 121.049 120.400 0.138 0.000 2.178 42 D HA -0.003 4.612 4.640 -0.041 0.000 0.202 42 D C 2.351 178.754 176.300 0.172 0.000 0.974 42 D CA 0.762 54.877 54.000 0.191 0.000 0.841 42 D CB -0.026 40.825 40.800 0.085 0.000 0.953 42 D HN 0.246 nan 8.370 nan 0.000 0.478 43 R N -0.618 119.935 120.500 0.089 0.000 2.115 43 R HA -0.040 4.275 4.340 -0.041 0.000 0.230 43 R C 2.467 178.822 176.300 0.093 0.000 1.111 43 R CA 0.877 57.021 56.100 0.073 0.000 0.976 43 R CB -0.410 29.901 30.300 0.019 0.000 0.870 43 R HN 0.283 nan 8.270 nan 0.000 0.445 44 c N -0.274 118.367 118.600 0.069 0.000 2.413 44 c HA -0.167 4.379 4.570 -0.041 0.000 0.276 44 c C 2.859 176.936 174.090 -0.022 0.000 1.248 44 c CA 0.413 56.714 56.329 -0.047 0.000 1.742 44 c CB -0.774 41.661 42.510 -0.126 0.000 2.017 44 c HN 0.622 nan 8.230 nan 0.000 0.481 45 c N -0.381 118.318 118.600 0.164 0.000 2.457 45 c HA -0.053 4.492 4.570 -0.041 0.000 0.278 45 c C 2.396 176.594 174.090 0.179 0.000 1.309 45 c CA 0.529 56.998 56.329 0.233 0.000 1.735 45 c CB -1.622 41.116 42.510 0.380 0.000 1.992 45 c HN 0.664 nan 8.230 nan 0.000 0.493 46 F N 2.012 121.942 119.950 -0.032 0.000 2.069 46 F HA -0.161 4.347 4.527 -0.030 0.000 0.298 46 F C 2.219 177.899 175.800 -0.201 0.000 1.113 46 F CA 1.837 59.657 58.000 -0.301 0.000 1.214 46 F CB -0.668 37.987 39.000 -0.574 0.000 0.978 46 F HN 0.039 nan 8.300 nan 0.000 0.474 47 V N 0.392 120.164 119.914 -0.237 0.000 2.490 47 V HA -0.307 3.788 4.120 -0.041 0.000 0.250 47 V C 2.580 178.485 176.094 -0.315 0.000 1.061 47 V CA 2.215 64.322 62.300 -0.322 0.000 1.064 47 V CB -1.058 30.680 31.823 -0.142 0.000 0.670 47 V HN 0.542 nan 8.190 nan 0.000 0.461 48 H N -0.715 118.154 119.070 -0.336 0.000 2.326 48 H HA -0.198 4.338 4.556 -0.033 0.000 0.301 48 H C 2.401 177.425 175.328 -0.507 0.000 1.081 48 H CA 2.282 58.067 56.048 -0.438 0.000 1.334 48 H CB -0.031 29.486 29.762 -0.409 0.000 1.385 48 H HN 0.449 nan 8.280 nan 0.000 0.504 49 c N 0.416 118.818 118.600 -0.330 0.000 2.413 49 c HA -0.173 4.372 4.570 -0.041 0.000 0.276 49 c C 3.291 177.188 174.090 -0.323 0.000 1.248 49 c CA 0.934 57.101 56.329 -0.270 0.000 1.742 49 c CB -1.218 41.282 42.510 -0.017 0.000 2.017 49 c HN 0.704 nan 8.230 nan 0.000 0.481 50 c N -0.988 117.338 118.600 -0.457 0.000 2.422 50 c HA -0.133 4.412 4.570 -0.041 0.000 0.279 50 c C 2.930 176.846 174.090 -0.289 0.000 1.305 50 c CA 0.947 57.029 56.329 -0.413 0.000 1.757 50 c CB -1.746 40.423 42.510 -0.568 0.000 1.962 50 c HN 0.822 nan 8.230 nan 0.000 0.499 51 c N -0.323 118.071 118.600 -0.343 0.000 2.440 51 c HA -0.088 4.457 4.570 -0.041 0.000 0.278 51 c C 2.603 176.610 174.090 -0.138 0.000 1.295 51 c CA 0.843 57.009 56.329 -0.271 0.000 1.738 51 c CB -1.384 40.906 42.510 -0.367 0.000 1.987 51 c HN 0.654 nan 8.230 nan 0.000 0.492 52 Y N 1.027 121.122 120.300 -0.341 0.000 2.352 52 Y HA 0.079 4.596 4.550 -0.055 0.000 0.292 52 Y C 2.648 178.443 175.900 -0.174 0.000 1.136 52 Y CA 1.118 59.059 58.100 -0.265 0.000 1.227 52 Y CB -1.471 36.826 38.460 -0.272 0.000 0.991 52 Y HN 0.419 nan 8.280 nan 0.000 0.545 53 G N -0.224 108.571 108.800 -0.008 0.000 2.498 53 G HA2 -0.224 3.711 3.960 -0.041 0.000 0.219 53 G HA3 -0.224 3.711 3.960 -0.041 0.000 0.219 53 G C 1.461 176.335 174.900 -0.044 0.000 1.119 53 G CA 0.594 45.673 45.100 -0.034 0.000 0.766 53 G HN 0.302 nan 8.290 nan 0.000 0.552 54 N N 0.186 118.853 118.700 -0.056 0.000 2.398 54 N HA 0.085 4.800 4.740 -0.041 0.000 0.188 54 N C 0.339 175.821 175.510 -0.048 0.000 1.122 54 N CA 0.286 53.303 53.050 -0.055 0.000 0.866 54 N CB 0.359 38.806 38.487 -0.066 0.000 0.970 54 N HN 0.288 nan 8.380 nan 0.000 0.462 55 L N 1.155 122.350 121.223 -0.047 0.000 2.679 55 L HA 0.429 4.744 4.340 -0.041 0.000 0.238 55 L C -2.446 174.388 176.870 -0.059 0.000 1.330 55 L CA -1.553 53.253 54.840 -0.057 0.000 0.935 55 L CB 1.055 43.068 42.059 -0.076 0.000 1.243 55 L HN -0.312 nan 8.230 nan 0.000 0.484 68 P HA -0.142 nan 4.420 nan 0.000 0.216 68 P C 1.295 178.469 177.300 -0.210 0.000 1.153 68 P CA 1.323 64.132 63.100 -0.486 0.000 0.858 68 P CB 0.504 31.353 31.700 -1.418 0.000 0.789 69 K N -0.560 119.764 120.400 -0.127 0.000 2.148 69 K HA -0.045 4.250 4.320 -0.041 0.000 0.204 69 K C 2.005 178.618 176.600 0.022 0.000 1.050 69 K CA 1.900 58.192 56.287 0.009 0.000 0.942 69 K CB -0.264 32.256 32.500 0.034 0.000 0.724 69 K HN 0.274 nan 8.250 nan 0.000 0.446 70 S N -0.496 115.200 115.700 -0.006 0.000 2.520 70 S HA 0.023 4.468 4.470 -0.041 0.000 0.219 70 S C 0.343 174.944 174.600 0.002 0.000 1.028 70 S CA -0.420 57.783 58.200 0.004 0.000 0.921 70 S CB 0.239 63.439 63.200 0.001 0.000 0.844 70 S HN 0.027 nan 8.310 nan 0.000 0.495 71 D N 2.608 123.008 120.400 -0.000 0.000 2.348 71 D HA 0.248 4.863 4.640 -0.041 0.000 0.253 71 D C -0.280 176.047 176.300 0.044 0.000 1.161 71 D CA 0.015 54.028 54.000 0.021 0.000 0.876 71 D CB 0.659 41.471 40.800 0.020 0.000 1.160 71 D HN 0.221 nan 8.370 nan 0.000 0.459 72 R N 2.988 123.500 120.500 0.020 0.000 2.404 72 R HA 0.373 4.688 4.340 -0.041 0.000 0.291 72 R C -0.562 175.766 176.300 0.047 0.000 1.025 72 R CA -0.690 55.386 56.100 -0.041 0.000 0.991 72 R CB 1.151 31.418 30.300 -0.055 0.000 1.053 72 R HN 0.488 nan 8.270 nan 0.000 0.479 73 Y N -1.040 119.303 120.300 0.072 0.000 2.605 73 Y HA 0.580 5.112 4.550 -0.030 0.000 0.343 73 Y C -0.824 175.142 175.900 0.110 0.000 1.036 73 Y CA -1.457 56.689 58.100 0.078 0.000 1.065 73 Y CB 1.163 39.672 38.460 0.082 0.000 1.288 73 Y HN 0.104 nan 8.280 nan 0.000 0.481 74 K N 1.555 122.146 120.400 0.319 0.000 2.203 74 K HA 0.452 4.747 4.320 -0.041 0.000 0.251 74 K C -1.646 175.173 176.600 0.365 0.000 0.944 74 K CA -0.743 55.664 56.287 0.201 0.000 0.829 74 K CB 2.395 34.947 32.500 0.086 0.000 1.125 74 K HN 0.961 nan 8.250 nan 0.000 0.430 75 Y N -1.147 119.258 120.300 0.175 0.000 2.581 75 Y HA 0.539 5.065 4.550 -0.040 0.000 0.337 75 Y C -1.135 174.822 175.900 0.095 0.000 1.108 75 Y CA -1.249 56.946 58.100 0.159 0.000 1.033 75 Y CB 1.368 39.971 38.460 0.238 0.000 1.318 75 Y HN 0.574 nan 8.280 nan 0.000 0.459 76 K N 1.591 122.113 120.400 0.203 0.000 2.395 76 K HA 0.734 5.029 4.320 -0.041 0.000 0.245 76 K C -1.161 175.557 176.600 0.196 0.000 1.017 76 K CA -1.352 54.980 56.287 0.075 0.000 0.852 76 K CB 2.086 34.610 32.500 0.040 0.000 1.311 76 K HN 0.605 nan 8.250 nan 0.000 0.452 77 R N 1.115 121.683 120.500 0.113 0.000 2.343 77 R HA 0.343 4.658 4.340 -0.041 0.000 0.320 77 R C -1.140 175.201 176.300 0.069 0.000 0.956 77 R CA -0.835 55.335 56.100 0.118 0.000 0.836 77 R CB 1.706 32.068 30.300 0.103 0.000 1.151 77 R HN 0.461 nan 8.270 nan 0.000 0.450 78 V N 4.599 124.551 119.914 0.064 0.000 2.239 78 V HA 0.115 4.210 4.120 -0.041 0.000 0.267 78 V C -0.252 175.863 176.094 0.036 0.000 1.056 78 V CA -0.808 61.517 62.300 0.042 0.000 0.830 78 V CB 0.240 32.085 31.823 0.038 0.000 1.090 78 V HN 0.810 nan 8.190 nan 0.000 0.459 79 N N 4.110 122.829 118.700 0.032 0.000 2.681 79 N HA -0.184 4.531 4.740 -0.041 0.000 0.259 79 N C 1.193 176.721 175.510 0.030 0.000 1.066 79 N CA 1.497 54.563 53.050 0.026 0.000 0.717 79 N CB -1.047 37.452 38.487 0.020 0.000 0.885 79 N HN 1.197 nan 8.380 nan 0.000 0.547 80 G N -1.836 106.988 108.800 0.039 0.000 2.328 80 G HA2 -0.227 3.708 3.960 -0.041 0.000 0.256 80 G HA3 -0.227 3.708 3.960 -0.041 0.000 0.256 80 G C 0.407 175.334 174.900 0.045 0.000 1.014 80 G CA 0.676 45.800 45.100 0.041 0.000 0.620 80 G HN 1.367 nan 8.290 nan 0.000 0.530 81 A N 0.522 123.368 122.820 0.042 0.000 2.401 81 A HA 0.672 4.967 4.320 -0.041 0.000 0.259 81 A C 0.496 178.118 177.584 0.064 0.000 1.103 81 A CA -0.145 51.916 52.037 0.040 0.000 0.789 81 A CB 0.224 19.241 19.000 0.030 0.000 1.035 81 A HN 0.750 nan 8.150 nan 0.000 0.491 82 I N 2.663 123.264 120.570 0.051 0.000 2.371 82 I HA 0.274 4.419 4.170 -0.041 0.000 0.290 82 I C -0.615 175.543 176.117 0.069 0.000 1.028 82 I CA -0.184 61.159 61.300 0.071 0.000 1.345 82 I CB 1.193 39.176 38.000 -0.029 0.000 1.407 82 I HN 0.254 nan 8.210 nan 0.000 0.501 83 V N 6.110 126.107 119.914 0.139 0.000 2.443 83 V HA 0.215 4.311 4.120 -0.041 0.000 0.293 83 V C -0.236 175.949 176.094 0.151 0.000 1.021 83 V CA -0.679 61.684 62.300 0.105 0.000 0.848 83 V CB 1.583 33.458 31.823 0.087 0.000 0.998 83 V HN 0.815 nan 8.190 nan 0.000 0.424 84 c N 4.775 123.426 118.600 0.085 0.000 2.576 84 c HA 0.326 4.871 4.570 -0.041 0.000 0.401 84 c C 0.867 175.008 174.090 0.085 0.000 1.314 84 c CA -0.662 55.721 56.329 0.090 0.000 1.855 84 c CB -0.852 41.641 42.510 -0.029 0.000 2.537 84 c HN 0.792 nan 8.230 nan 0.000 0.578 85 E N 1.887 122.162 120.200 0.124 0.000 2.319 85 E HA 0.190 4.516 4.350 -0.041 0.000 0.268 85 E C 0.007 176.647 176.600 0.066 0.000 1.050 85 E CA -0.489 55.962 56.400 0.086 0.000 0.878 85 E CB 1.197 30.951 29.700 0.090 0.000 1.066 85 E HN 0.567 nan 8.360 nan 0.000 0.406 89 T N -1.018 113.552 114.554 0.027 0.000 2.788 89 T HA 0.516 4.841 4.350 -0.041 0.000 0.280 89 T C 1.479 176.179 174.700 -0.000 0.000 0.984 89 T CA 0.803 62.910 62.100 0.011 0.000 0.972 89 T CB 1.298 70.173 68.868 0.011 0.000 1.039 89 T HN 0.450 nan 8.240 nan 0.000 0.530 90 S N -0.366 115.328 115.700 -0.009 0.000 2.368 90 S HA -0.117 4.328 4.470 -0.041 0.000 0.225 90 S C 2.256 176.838 174.600 -0.031 0.000 1.030 90 S CA 1.090 59.277 58.200 -0.021 0.000 0.999 90 S CB -0.837 62.350 63.200 -0.022 0.000 0.844 90 S HN 0.810 nan 8.310 nan 0.000 0.459 91 c N 1.547 120.131 118.600 -0.027 0.000 2.432 91 c HA -0.067 4.479 4.570 -0.041 0.000 0.277 91 c C 2.661 176.730 174.090 -0.036 0.000 1.249 91 c CA 0.675 56.981 56.329 -0.038 0.000 1.725 91 c CB -1.234 41.256 42.510 -0.033 0.000 2.028 91 c HN 0.630 nan 8.230 nan 0.000 0.477 92 E N 0.776 120.976 120.200 -0.001 0.000 2.077 92 E HA -0.166 4.159 4.350 -0.041 0.000 0.193 92 E C 1.877 178.438 176.600 -0.065 0.000 0.989 92 E CA 1.176 57.597 56.400 0.034 0.000 0.800 92 E CB -0.135 29.626 29.700 0.103 0.000 0.746 92 E HN 0.596 nan 8.360 nan 0.000 0.452 93 N N 0.734 119.399 118.700 -0.057 0.000 2.084 93 N HA -0.133 4.583 4.740 -0.041 0.000 0.190 93 N C 1.682 177.109 175.510 -0.139 0.000 1.030 93 N CA 1.132 54.127 53.050 -0.090 0.000 0.849 93 N CB -0.241 38.215 38.487 -0.050 0.000 1.012 93 N HN 0.112 nan 8.380 nan 0.000 0.423 94 R N 0.360 120.795 120.500 -0.109 0.000 2.115 94 R HA 0.127 4.442 4.340 -0.041 0.000 0.230 94 R C 2.196 178.416 176.300 -0.133 0.000 1.111 94 R CA 0.617 56.652 56.100 -0.109 0.000 0.976 94 R CB -0.216 30.037 30.300 -0.079 0.000 0.870 94 R HN 0.252 nan 8.270 nan 0.000 0.445 95 I N -0.162 120.314 120.570 -0.156 0.000 2.286 95 I HA -0.317 3.828 4.170 -0.041 0.000 0.245 95 I C 2.640 178.575 176.117 -0.303 0.000 1.104 95 I CA 0.840 62.054 61.300 -0.144 0.000 1.397 95 I CB -0.320 37.623 38.000 -0.095 0.000 1.072 95 I HN 0.313 nan 8.210 nan 0.000 0.417 96 c N 1.230 119.429 118.600 -0.667 0.000 2.429 96 c HA -0.154 4.391 4.570 -0.041 0.000 0.277 96 c C 2.813 176.661 174.090 -0.404 0.000 1.262 96 c CA 1.121 56.870 56.329 -0.966 0.000 1.733 96 c CB -0.919 40.991 42.510 -1.001 0.000 2.010 96 c HN 0.434 nan 8.230 nan 0.000 0.483 97 E N -0.079 119.961 120.200 -0.266 0.000 2.110 97 E HA -0.169 4.156 4.350 -0.041 0.000 0.193 97 E C 2.289 178.801 176.600 -0.146 0.000 0.988 97 E CA 1.552 57.851 56.400 -0.169 0.000 0.804 97 E CB -0.743 28.880 29.700 -0.129 0.000 0.745 97 E HN 0.764 nan 8.360 nan 0.000 0.458 98 c N 1.113 119.628 118.600 -0.141 0.000 2.453 98 c HA -0.109 4.437 4.570 -0.041 0.000 0.277 98 c C 2.276 176.311 174.090 -0.092 0.000 1.262 98 c CA 0.568 56.810 56.329 -0.144 0.000 1.718 98 c CB -0.724 41.685 42.510 -0.169 0.000 2.031 98 c HN 0.393 nan 8.230 nan 0.000 0.480 99 D N 0.638 120.991 120.400 -0.078 0.000 2.117 99 D HA -0.136 4.479 4.640 -0.041 0.000 0.197 99 D C 2.139 178.440 176.300 0.002 0.000 0.987 99 D CA 1.062 55.020 54.000 -0.070 0.000 0.829 99 D CB -0.511 40.325 40.800 0.060 0.000 0.961 99 D HN 0.519 nan 8.370 nan 0.000 0.460 100 K N 0.706 121.059 120.400 -0.078 0.000 2.074 100 K HA -0.176 4.119 4.320 -0.041 0.000 0.209 100 K C 1.958 178.499 176.600 -0.098 0.000 1.048 100 K CA 1.479 57.707 56.287 -0.100 0.000 0.926 100 K CB -0.065 32.359 32.500 -0.127 0.000 0.713 100 K HN 0.050 nan 8.250 nan 0.000 0.444 101 A N 1.054 123.808 122.820 -0.111 0.000 1.877 101 A HA -0.095 4.201 4.320 -0.041 0.000 0.216 101 A C 2.380 179.840 177.584 -0.206 0.000 1.186 101 A CA 1.906 53.863 52.037 -0.133 0.000 0.620 101 A CB -0.954 17.969 19.000 -0.128 0.000 0.822 101 A HN 0.506 nan 8.150 nan 0.000 0.443 102 A N -0.063 122.608 122.820 -0.249 0.000 1.883 102 A HA 0.078 4.373 4.320 -0.041 0.000 0.217 102 A C 2.533 179.698 177.584 -0.700 0.000 1.186 102 A CA 2.441 54.136 52.037 -0.569 0.000 0.624 102 A CB -1.145 17.497 19.000 -0.598 0.000 0.822 102 A HN 1.148 nan 8.150 nan 0.000 0.444 103 A N -0.261 122.402 122.820 -0.262 0.000 1.908 103 A HA -0.125 4.171 4.320 -0.041 0.000 0.218 103 A C 2.152 179.671 177.584 -0.108 0.000 1.181 103 A CA 1.668 53.632 52.037 -0.122 0.000 0.627 103 A CB -0.607 18.371 19.000 -0.038 0.000 0.818 103 A HN 0.515 nan 8.150 nan 0.000 0.445 104 I N -1.210 119.286 120.570 -0.123 0.000 2.252 104 I HA -0.262 3.883 4.170 -0.041 0.000 0.245 104 I C 2.672 178.735 176.117 -0.089 0.000 1.102 104 I CA 1.071 62.323 61.300 -0.080 0.000 1.385 104 I CB -0.346 37.609 38.000 -0.074 0.000 1.064 104 I HN 0.553 nan 8.210 nan 0.000 0.414 105 c N 0.827 119.318 118.600 -0.183 0.000 2.413 105 c HA -0.222 4.323 4.570 -0.041 0.000 0.276 105 c C 2.802 176.855 174.090 -0.062 0.000 1.236 105 c CA 0.794 57.020 56.329 -0.170 0.000 1.735 105 c CB -1.048 41.285 42.510 -0.295 0.000 2.031 105 c HN 0.425 nan 8.230 nan 0.000 0.474 106 F N 1.343 121.229 119.950 -0.108 0.000 2.134 106 F HA -0.026 4.479 4.527 -0.036 0.000 0.299 106 F C 2.506 178.283 175.800 -0.038 0.000 1.097 106 F CA 1.830 59.756 58.000 -0.123 0.000 1.264 106 F CB -1.230 37.560 39.000 -0.350 0.000 1.001 106 F HN 0.192 nan 8.300 nan 0.000 0.479 107 R N 0.710 121.295 120.500 0.143 0.000 2.120 107 R HA -0.157 4.158 4.340 -0.041 0.000 0.234 107 R C 2.013 178.356 176.300 0.072 0.000 1.123 107 R CA 1.440 57.592 56.100 0.086 0.000 0.975 107 R CB -0.707 29.619 30.300 0.042 0.000 0.866 107 R HN 0.372 nan 8.270 nan 0.000 0.446 108 Q N -0.578 119.257 119.800 0.058 0.000 2.378 108 Q HA 0.048 4.363 4.340 -0.041 0.000 0.205 108 Q C 0.038 176.078 176.000 0.067 0.000 0.954 108 Q CA 0.921 56.751 55.803 0.045 0.000 0.901 108 Q CB 0.353 29.102 28.738 0.018 0.000 0.981 108 Q HN 0.346 nan 8.270 nan 0.000 0.483 109 N N -0.233 118.531 118.700 0.107 0.000 2.351 109 N HA 0.108 4.823 4.740 -0.041 0.000 0.254 109 N C 0.550 176.158 175.510 0.164 0.000 1.241 109 N CA 0.020 53.145 53.050 0.124 0.000 0.883 109 N CB 0.718 39.283 38.487 0.130 0.000 1.202 109 N HN 0.244 nan 8.380 nan 0.000 0.512 110 L N 0.763 122.071 121.223 0.141 0.000 2.093 110 L HA -0.170 4.145 4.340 -0.041 0.000 0.208 110 L C 1.736 178.687 176.870 0.133 0.000 1.085 110 L CA 1.346 56.268 54.840 0.136 0.000 0.755 110 L CB -0.218 41.883 42.059 0.070 0.000 0.904 110 L HN 0.296 nan 8.230 nan 0.000 0.435 111 N N -0.902 117.860 118.700 0.103 0.000 2.205 111 N HA -0.197 4.518 4.740 -0.041 0.000 0.186 111 N C 1.227 176.806 175.510 0.116 0.000 1.015 111 N CA 1.695 54.800 53.050 0.090 0.000 0.862 111 N CB -0.465 38.062 38.487 0.067 0.000 0.986 111 N HN 0.310 nan 8.380 nan 0.000 0.429 112 T N -4.690 109.949 114.554 0.141 0.000 3.134 112 T HA 0.073 4.398 4.350 -0.041 0.000 0.260 112 T C -0.078 174.750 174.700 0.214 0.000 1.027 112 T CA -0.772 61.419 62.100 0.151 0.000 0.913 112 T CB -0.683 68.255 68.868 0.117 0.000 1.046 112 T HN 0.262 nan 8.240 nan 0.000 0.553 113 Y N 2.566 122.932 120.300 0.111 0.000 2.544 113 Y HA 0.471 4.995 4.550 -0.043 0.000 0.330 113 Y C 0.090 176.109 175.900 0.199 0.000 1.136 113 Y CA -0.619 57.567 58.100 0.143 0.000 1.417 113 Y CB 0.548 39.022 38.460 0.024 0.000 1.229 113 Y HN 0.197 nan 8.280 nan 0.000 0.532 114 S N 5.354 121.125 115.700 0.118 0.000 2.519 114 S HA 0.318 4.763 4.470 -0.041 0.000 0.309 114 S C 0.564 175.161 174.600 -0.005 0.000 1.100 114 S CA -0.880 57.391 58.200 0.118 0.000 1.059 114 S CB 1.018 64.256 63.200 0.064 0.000 1.008 114 S HN 0.856 nan 8.310 nan 0.000 0.478 115 K N 2.762 123.224 120.400 0.103 0.000 2.280 115 K HA -0.077 4.218 4.320 -0.041 0.000 0.202 115 K C 1.875 178.412 176.600 -0.104 0.000 1.047 115 K CA 0.877 57.211 56.287 0.079 0.000 0.942 115 K CB 0.009 32.566 32.500 0.095 0.000 0.739 115 K HN 0.586 nan 8.250 nan 0.000 0.457 116 K N 0.187 120.448 120.400 -0.232 0.000 2.360 116 K HA -0.180 4.115 4.320 -0.041 0.000 0.201 116 K C 0.664 176.941 176.600 -0.538 0.000 1.046 116 K CA 1.342 57.392 56.287 -0.395 0.000 0.940 116 K CB 0.061 32.234 32.500 -0.544 0.000 0.748 116 K HN 0.178 nan 8.250 nan 0.000 0.465 117 Y N 0.045 120.114 120.300 -0.383 0.000 2.458 117 Y HA 0.260 4.786 4.550 -0.040 0.000 0.256 117 Y C 0.510 176.054 175.900 -0.593 0.000 1.159 117 Y CA -0.268 57.429 58.100 -0.671 0.000 1.261 117 Y CB 0.141 37.784 38.460 -1.361 0.000 1.119 117 Y HN -0.069 nan 8.280 nan 0.000 0.524 118 M N 0.509 119.980 119.600 -0.216 0.000 2.245 118 M HA 0.055 4.511 4.480 -0.041 0.000 0.344 118 M C 0.551 176.868 176.300 0.028 0.000 1.170 118 M CA 0.429 55.708 55.300 -0.035 0.000 1.135 118 M CB 0.368 32.998 32.600 0.049 0.000 1.574 118 M HN 0.200 nan 8.290 nan 0.000 0.452 119 L N 1.897 123.160 121.223 0.068 0.000 3.737 119 L HA -0.282 4.033 4.340 -0.041 0.000 0.418 119 L C -0.527 176.398 176.870 0.091 0.000 1.216 119 L CA -0.022 54.861 54.840 0.073 0.000 0.915 119 L CB -2.185 39.901 42.059 0.045 0.000 1.834 119 L HN 0.604 nan 8.230 nan 0.000 0.943 120 Y N 3.591 123.870 120.300 -0.036 0.000 2.620 120 Y HA 0.185 4.710 4.550 -0.041 0.000 0.330 120 Y C -0.900 174.996 175.900 -0.006 0.000 1.186 120 Y CA -1.814 56.265 58.100 -0.036 0.000 1.467 120 Y CB 0.496 38.926 38.460 -0.051 0.000 1.262 120 Y HN 0.052 nan 8.280 nan 0.000 0.550 121 P HA -0.027 nan 4.420 nan 0.000 0.271 121 P C -0.200 177.000 177.300 -0.167 0.000 1.218 121 P CA -0.193 62.802 63.100 -0.174 0.000 0.780 121 P CB 0.880 32.554 31.700 -0.044 0.000 0.901 125 L N 1.547 122.268 121.223 -0.836 0.000 2.627 125 L HA 0.253 4.568 4.340 -0.041 0.000 0.232 125 L C -0.256 176.518 176.870 -0.160 0.000 1.150 125 L CA 0.128 54.566 54.840 -0.669 0.000 0.917 125 L CB -0.177 41.369 42.059 -0.854 0.000 1.104 125 L HN 0.291 nan 8.230 nan 0.000 0.445 126 c N 0.723 119.270 118.600 -0.088 0.000 2.239 126 c HA 0.187 4.733 4.570 -0.041 0.000 0.323 126 c C 1.047 175.130 174.090 -0.011 0.000 1.205 126 c CA -1.097 55.225 56.329 -0.010 0.000 1.584 126 c CB 0.071 42.567 42.510 -0.024 0.000 2.201 126 c HN 0.327 nan 8.230 nan 0.000 0.475 127 K N 1.977 122.378 120.400 0.001 0.000 3.000 127 K HA 0.193 4.488 4.320 -0.041 0.000 0.265 127 K C 1.163 177.778 176.600 0.024 0.000 1.260 127 K CA -0.049 56.242 56.287 0.008 0.000 1.209 127 K CB -0.252 32.249 32.500 0.002 0.000 1.484 127 K HN 0.921 nan 8.250 nan 0.000 0.283 128 G N 1.845 110.664 108.800 0.032 0.000 2.477 128 G HA2 -0.203 3.732 3.960 -0.041 0.000 0.290 128 G HA3 -0.203 3.732 3.960 -0.041 0.000 0.290 128 G C 0.238 175.177 174.900 0.066 0.000 0.700 128 G CA 0.335 45.471 45.100 0.060 0.000 1.304 128 G HN 0.619 nan 8.290 nan 0.000 0.289 129 E N 1.536 121.779 120.200 0.072 0.000 2.665 129 E HA 0.018 4.343 4.350 -0.041 0.000 0.165 129 E C 0.071 176.687 176.600 0.027 0.000 0.895 129 E CA -0.278 56.151 56.400 0.048 0.000 1.351 129 E CB 0.225 29.937 29.700 0.019 0.000 1.058 129 E HN 0.434 nan 8.360 nan 0.000 0.514 130 L N 2.352 123.579 121.223 0.007 0.000 2.261 130 L HA 0.319 4.635 4.340 -0.041 0.000 0.289 130 L C 0.465 177.430 176.870 0.159 0.000 1.059 130 L CA 0.071 54.859 54.840 -0.086 0.000 0.816 130 L CB 0.918 42.619 42.059 -0.597 0.000 1.191 130 L HN -0.094 nan 8.230 nan 0.000 0.431 133 c N 0.000 118.689 118.600 0.148 0.000 2.653 133 c HA 0.000 4.545 4.570 -0.041 0.000 0.325 133 c CA 0.000 56.350 56.329 0.035 0.000 1.963 133 c CB 0.000 42.424 42.510 -0.143 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568