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 3lno_1_E DATA FIRST_RESID -2 DATA SEQUENCE SNAXSQEAFE NKLYANLEAV IDPELGVDIV NLGLVYDVTA DENNNAVITX DATA SEQUENCE TXTSIGCPXA GQIVSDVKKV LSTNVPEVNE IEVNVVWNPP WSKERXSRXA DATA SEQUENCE KIALGIR 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.601 174.600 0.002 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 -1 N N 2.508 121.209 118.700 0.002 0.000 2.305 -1 N HA 0.378 5.117 4.740 -0.000 0.000 0.179 -1 N C 1.149 176.666 175.510 0.011 0.000 1.019 -1 N CA 1.022 54.073 53.050 0.002 0.000 0.869 -1 N CB -0.295 38.191 38.487 -0.001 0.000 1.000 -1 N HN 0.740 nan 8.380 nan 0.000 0.431 3 Q N 1.307 121.148 119.800 0.070 0.000 2.119 3 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 3 Q C 1.831 177.908 176.000 0.127 0.000 0.972 3 Q CA 1.831 57.702 55.803 0.112 0.000 0.847 3 Q CB -0.147 28.636 28.738 0.074 0.000 0.903 3 Q HN 0.700 nan 8.270 nan 0.000 0.433 4 E N 0.344 120.589 120.200 0.074 0.000 2.047 4 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 4 E C 1.905 178.539 176.600 0.057 0.000 0.987 4 E CA 0.975 57.403 56.400 0.048 0.000 0.799 4 E CB -0.091 29.621 29.700 0.021 0.000 0.752 4 E HN 0.350 nan 8.360 nan 0.000 0.449 5 A N 0.539 123.405 122.820 0.075 0.000 1.908 5 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 5 A C 2.027 179.689 177.584 0.130 0.000 1.181 5 A CA 1.418 53.505 52.037 0.083 0.000 0.627 5 A CB -0.918 18.131 19.000 0.082 0.000 0.818 5 A HN 0.513 nan 8.150 nan 0.000 0.445 6 F N 0.906 120.863 119.950 0.012 0.000 2.146 6 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 6 F C 2.147 177.963 175.800 0.027 0.000 1.096 6 F CA 1.929 59.940 58.000 0.018 0.000 1.275 6 F CB -0.395 38.614 39.000 0.013 0.000 1.008 6 F HN 0.383 nan 8.300 nan 0.000 0.480 7 E N -0.268 119.917 120.200 -0.026 0.000 2.085 7 E HA -0.287 4.062 4.350 -0.000 0.000 0.194 7 E C 1.942 178.495 176.600 -0.077 0.000 0.994 7 E CA 1.450 57.799 56.400 -0.084 0.000 0.801 7 E CB -0.398 29.300 29.700 -0.004 0.000 0.743 7 E HN 0.402 nan 8.360 nan 0.000 0.453 8 N N 1.157 119.831 118.700 -0.043 0.000 2.120 8 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 8 N C 1.644 177.153 175.510 -0.003 0.000 1.024 8 N CA 1.536 54.577 53.050 -0.016 0.000 0.852 8 N CB 0.012 38.495 38.487 -0.008 0.000 1.003 8 N HN 0.001 nan 8.380 nan 0.000 0.424 9 K N 0.141 120.503 120.400 -0.064 0.000 2.057 9 K HA -0.070 4.249 4.320 -0.000 0.000 0.207 9 K C 1.941 178.454 176.600 -0.146 0.000 1.049 9 K CA 0.995 57.232 56.287 -0.084 0.000 0.931 9 K CB -0.146 32.312 32.500 -0.070 0.000 0.714 9 K HN 0.223 nan 8.250 nan 0.000 0.440 10 L N -0.035 121.017 121.223 -0.284 0.000 2.046 10 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 10 L C 2.520 179.347 176.870 -0.071 0.000 1.077 10 L CA 1.461 56.158 54.840 -0.238 0.000 0.747 10 L CB -0.626 41.235 42.059 -0.329 0.000 0.896 10 L HN 0.268 nan 8.230 nan 0.000 0.432 11 Y N 0.691 120.912 120.300 -0.133 0.000 2.181 11 Y HA -0.270 4.281 4.550 0.001 0.000 0.288 11 Y C 2.531 178.395 175.900 -0.059 0.000 1.146 11 Y CA 1.371 59.424 58.100 -0.078 0.000 1.164 11 Y CB -0.179 38.248 38.460 -0.055 0.000 0.982 11 Y HN 0.108 nan 8.280 nan 0.000 0.515 12 A N 0.535 123.413 122.820 0.097 0.000 1.908 12 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 12 A C 2.071 179.616 177.584 -0.065 0.000 1.181 12 A CA 1.953 54.002 52.037 0.020 0.000 0.627 12 A CB -0.859 18.167 19.000 0.043 0.000 0.818 12 A HN 0.646 nan 8.150 nan 0.000 0.445 13 N N -0.135 118.523 118.700 -0.069 0.000 2.381 13 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 13 N C 1.402 176.848 175.510 -0.106 0.000 1.025 13 N CA 0.857 53.861 53.050 -0.077 0.000 0.888 13 N CB -0.205 38.241 38.487 -0.068 0.000 0.965 13 N HN 0.496 nan 8.380 nan 0.000 0.438 14 L N 1.097 122.223 121.223 -0.161 0.000 2.551 14 L HA -0.039 4.300 4.340 -0.000 0.000 0.228 14 L C 1.762 178.517 176.870 -0.191 0.000 1.153 14 L CA 0.547 55.273 54.840 -0.191 0.000 0.851 14 L CB -0.186 41.712 42.059 -0.269 0.000 0.959 14 L HN 0.095 nan 8.230 nan 0.000 0.451 15 E N 0.428 120.523 120.200 -0.176 0.000 2.338 15 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 15 E C 1.938 178.485 176.600 -0.088 0.000 1.007 15 E CA 0.798 57.121 56.400 -0.129 0.000 0.849 15 E CB 0.059 29.702 29.700 -0.094 0.000 0.774 15 E HN 0.492 nan 8.360 nan 0.000 0.506 16 A N 0.743 123.514 122.820 -0.082 0.000 2.251 16 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 16 A C 0.763 178.309 177.584 -0.064 0.000 1.187 16 A CA 0.009 52.010 52.037 -0.060 0.000 0.823 16 A CB 0.457 19.428 19.000 -0.049 0.000 0.846 16 A HN -0.020 nan 8.150 nan 0.000 0.486 17 V N 2.768 122.633 119.914 -0.082 0.000 2.364 17 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 17 V C -0.465 175.582 176.094 -0.079 0.000 1.036 17 V CA -0.481 61.772 62.300 -0.079 0.000 0.880 17 V CB 1.012 32.779 31.823 -0.092 0.000 0.991 17 V HN 0.276 nan 8.190 nan 0.000 0.460 18 I N 3.582 124.113 120.570 -0.065 0.000 2.392 18 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 18 I C 0.200 176.277 176.117 -0.067 0.000 0.985 18 I CA -0.599 60.664 61.300 -0.060 0.000 1.221 18 I CB 1.567 39.540 38.000 -0.045 0.000 1.366 18 I HN 0.555 nan 8.210 nan 0.000 0.467 19 D N 8.638 128.993 120.400 -0.075 0.000 2.344 19 D HA 0.168 4.808 4.640 -0.000 0.000 0.253 19 D C -1.772 174.491 176.300 -0.061 0.000 1.255 19 D CA -1.792 52.158 54.000 -0.083 0.000 0.894 19 D CB 1.617 42.349 40.800 -0.113 0.000 1.067 19 D HN 0.191 nan 8.370 nan 0.000 0.492 20 P HA -0.062 nan 4.420 nan 0.000 0.222 20 P C 0.737 178.016 177.300 -0.034 0.000 1.147 20 P CA 0.842 63.919 63.100 -0.039 0.000 0.790 20 P CB 0.365 32.045 31.700 -0.034 0.000 0.780 21 E N -0.754 119.421 120.200 -0.041 0.000 2.216 21 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 21 E C 1.655 178.239 176.600 -0.026 0.000 0.988 21 E CA 0.729 57.109 56.400 -0.033 0.000 0.834 21 E CB -0.217 29.460 29.700 -0.039 0.000 0.772 21 E HN 0.298 nan 8.360 nan 0.000 0.479 22 L N -1.016 120.187 121.223 -0.033 0.000 2.609 22 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 22 L C 1.282 178.145 176.870 -0.011 0.000 1.087 22 L CA 0.291 55.120 54.840 -0.017 0.000 0.874 22 L CB 0.432 42.479 42.059 -0.021 0.000 1.114 22 L HN 0.233 nan 8.230 nan 0.000 0.488 23 G N 1.291 110.079 108.800 -0.020 0.000 2.179 23 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.257 23 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.257 23 G C -0.056 174.836 174.900 -0.015 0.000 1.010 23 G CA 0.319 45.409 45.100 -0.016 0.000 0.736 23 G HN 0.150 nan 8.290 nan 0.000 0.513 24 V N 0.738 120.640 119.914 -0.020 0.000 2.680 24 V HA 0.541 4.661 4.120 -0.000 0.000 0.309 24 V C 0.315 176.389 176.094 -0.034 0.000 1.052 24 V CA -0.447 61.844 62.300 -0.014 0.000 0.908 24 V CB 2.006 33.833 31.823 0.007 0.000 1.001 24 V HN 0.557 nan 8.190 nan 0.000 0.431 25 D N 2.828 123.207 120.400 -0.036 0.000 2.368 25 D HA 0.091 4.730 4.640 -0.000 0.000 0.240 25 D C 1.330 177.587 176.300 -0.071 0.000 1.169 25 D CA -0.186 53.777 54.000 -0.060 0.000 0.906 25 D CB 0.760 41.520 40.800 -0.067 0.000 1.187 25 D HN 0.578 nan 8.370 nan 0.000 0.435 26 I N -0.958 119.551 120.570 -0.103 0.000 2.493 26 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 26 I C 1.313 177.370 176.117 -0.100 0.000 1.160 26 I CA 0.430 61.661 61.300 -0.115 0.000 1.445 26 I CB -0.272 37.642 38.000 -0.143 0.000 1.086 26 I HN 0.272 nan 8.210 nan 0.000 0.433 27 V N 2.625 122.448 119.914 -0.153 0.000 2.270 27 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 27 V C 2.216 178.302 176.094 -0.014 0.000 1.043 27 V CA 2.659 64.848 62.300 -0.186 0.000 1.014 27 V CB -1.127 30.471 31.823 -0.375 0.000 0.645 27 V HN 0.469 nan 8.190 nan 0.000 0.447 28 N N -0.152 118.546 118.700 -0.004 0.000 2.309 28 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 28 N C 1.638 177.212 175.510 0.107 0.000 1.018 28 N CA 0.840 53.922 53.050 0.053 0.000 0.876 28 N CB -0.195 38.312 38.487 0.033 0.000 0.972 28 N HN 0.368 nan 8.380 nan 0.000 0.434 29 L N -0.791 120.493 121.223 0.103 0.000 2.376 29 L HA 0.035 4.375 4.340 -0.000 0.000 0.219 29 L C 1.135 178.244 176.870 0.399 0.000 1.133 29 L CA 0.555 55.517 54.840 0.204 0.000 0.816 29 L CB -0.322 41.768 42.059 0.051 0.000 0.933 29 L HN 0.359 nan 8.230 nan 0.000 0.449 30 G N -0.452 108.522 108.800 0.289 0.000 2.137 30 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 30 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 30 G C 0.686 175.845 174.900 0.432 0.000 1.002 30 G CA 0.243 45.571 45.100 0.380 0.000 0.702 30 G HN 0.313 nan 8.290 nan 0.000 0.515 31 L N -0.412 120.913 121.223 0.169 0.000 2.395 31 L HA 0.150 4.489 4.340 -0.000 0.000 0.218 31 L C 1.148 177.945 176.870 -0.122 0.000 1.130 31 L CA 0.397 55.204 54.840 -0.054 0.000 0.826 31 L CB 0.052 41.965 42.059 -0.244 0.000 0.941 31 L HN 0.172 nan 8.230 nan 0.000 0.451 32 V N 0.071 120.017 119.914 0.054 0.000 2.368 32 V HA 0.049 4.169 4.120 -0.000 0.000 0.266 32 V C 0.670 176.964 176.094 0.334 0.000 1.045 32 V CA -0.286 62.072 62.300 0.097 0.000 0.899 32 V CB 0.519 32.395 31.823 0.088 0.000 1.006 32 V HN 0.135 nan 8.190 nan 0.000 0.470 33 Y N 1.453 121.797 120.300 0.073 0.000 2.347 33 Y HA 0.258 4.808 4.550 -0.000 0.000 0.294 33 Y C 1.018 176.946 175.900 0.046 0.000 1.117 33 Y CA 0.126 58.261 58.100 0.059 0.000 1.184 33 Y CB 0.287 38.761 38.460 0.023 0.000 1.047 33 Y HN 0.624 nan 8.280 nan 0.000 0.546 34 D N -1.689 118.836 120.400 0.208 0.000 2.736 34 D HA 0.473 5.113 4.640 -0.000 0.000 0.223 34 D C -1.676 174.682 176.300 0.097 0.000 1.231 34 D CA -0.269 53.800 54.000 0.115 0.000 0.818 34 D CB 2.378 43.229 40.800 0.086 0.000 1.587 34 D HN -0.295 nan 8.370 nan 0.000 0.463 35 V N 2.170 122.124 119.914 0.068 0.000 2.482 35 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 35 V C -0.149 175.965 176.094 0.033 0.000 1.026 35 V CA -0.595 61.740 62.300 0.058 0.000 0.856 35 V CB 1.595 33.469 31.823 0.086 0.000 1.001 35 V HN 0.754 nan 8.190 nan 0.000 0.424 36 T N 1.727 116.304 114.554 0.039 0.000 2.907 36 T HA 0.948 5.298 4.350 -0.000 0.000 0.292 36 T C -0.542 174.203 174.700 0.075 0.000 1.043 36 T CA -0.522 61.606 62.100 0.047 0.000 1.003 36 T CB 2.323 71.215 68.868 0.039 0.000 1.084 36 T HN 1.213 nan 8.240 nan 0.000 0.483 37 A N 2.120 125.003 122.820 0.106 0.000 2.515 37 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 37 A C -0.760 176.892 177.584 0.113 0.000 1.059 37 A CA -0.897 51.239 52.037 0.164 0.000 0.698 37 A CB 1.467 20.681 19.000 0.357 0.000 1.289 37 A HN 1.038 nan 8.150 nan 0.000 0.404 38 D N -0.007 120.442 120.400 0.081 0.000 2.529 38 D HA 0.201 4.841 4.640 -0.000 0.000 0.273 38 D C 0.854 177.158 176.300 0.008 0.000 1.197 38 D CA -0.209 53.815 54.000 0.038 0.000 1.070 38 D CB 0.383 41.198 40.800 0.026 0.000 1.134 38 D HN 0.614 nan 8.370 nan 0.000 0.590 39 E N -0.911 119.285 120.200 -0.007 0.000 2.219 39 E HA -0.230 4.119 4.350 -0.000 0.000 0.198 39 E C 0.370 176.935 176.600 -0.058 0.000 0.998 39 E CA 0.947 57.329 56.400 -0.031 0.000 0.818 39 E CB -0.028 29.660 29.700 -0.020 0.000 0.741 39 E HN 0.326 nan 8.360 nan 0.000 0.477 40 N N 0.751 119.423 118.700 -0.047 0.000 2.251 40 N HA 0.020 4.760 4.740 -0.000 0.000 0.217 40 N C -0.502 174.959 175.510 -0.082 0.000 1.124 40 N CA 0.069 53.083 53.050 -0.061 0.000 0.843 40 N CB 0.613 39.081 38.487 -0.032 0.000 1.024 40 N HN 0.122 nan 8.380 nan 0.000 0.501 41 N N 0.857 119.487 118.700 -0.116 0.000 2.741 41 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 41 N C -0.988 174.559 175.510 0.061 0.000 1.115 41 N CA 0.592 53.562 53.050 -0.133 0.000 0.724 41 N CB -1.560 36.726 38.487 -0.336 0.000 1.090 41 N HN 0.367 nan 8.380 nan 0.000 0.558 42 N N 0.513 119.249 118.700 0.060 0.000 2.518 42 N HA 0.538 5.278 4.740 -0.000 0.000 0.283 42 N C 0.129 175.705 175.510 0.111 0.000 1.119 42 N CA 0.177 53.273 53.050 0.077 0.000 0.983 42 N CB 1.364 39.877 38.487 0.043 0.000 1.139 42 N HN 0.308 nan 8.380 nan 0.000 0.465 43 A N 1.399 124.281 122.820 0.103 0.000 2.365 43 A HA 0.653 4.973 4.320 -0.000 0.000 0.318 43 A C -0.659 176.955 177.584 0.049 0.000 1.091 43 A CA -0.627 51.466 52.037 0.092 0.000 0.763 43 A CB 1.132 20.186 19.000 0.089 0.000 1.248 43 A HN 0.368 nan 8.150 nan 0.000 0.442 44 V N 3.663 123.601 119.914 0.040 0.000 2.444 44 V HA 0.389 4.509 4.120 -0.000 0.000 0.294 44 V C -0.698 175.406 176.094 0.017 0.000 1.022 44 V CA -0.435 61.878 62.300 0.022 0.000 0.850 44 V CB 1.394 33.230 31.823 0.022 0.000 0.992 44 V HN 0.699 nan 8.190 nan 0.000 0.426 45 I N 4.011 124.581 120.570 0.001 0.000 2.339 45 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 45 I C 0.516 176.619 176.117 -0.024 0.000 0.994 45 I CA 0.132 61.430 61.300 -0.005 0.000 1.191 45 I CB 1.504 39.489 38.000 -0.026 0.000 1.343 45 I HN 0.545 nan 8.210 nan 0.000 0.458 51 S N -0.199 115.556 115.700 0.091 0.000 2.570 51 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 51 S C 0.599 175.224 174.600 0.042 0.000 1.149 51 S CA -0.860 57.408 58.200 0.113 0.000 0.837 51 S CB 0.884 64.113 63.200 0.047 0.000 1.124 51 S HN 0.133 nan 8.310 nan 0.000 0.465 52 I N 1.271 121.714 120.570 -0.211 0.000 2.264 52 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 52 I C 2.522 178.418 176.117 -0.370 0.000 1.111 52 I CA 1.740 62.606 61.300 -0.723 0.000 1.382 52 I CB -0.696 36.867 38.000 -0.728 0.000 1.060 52 I HN 0.939 nan 8.210 nan 0.000 0.418 53 G N -0.133 108.561 108.800 -0.177 0.000 2.534 53 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 53 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 53 G C 0.851 175.724 174.900 -0.045 0.000 1.128 53 G CA -0.155 44.884 45.100 -0.101 0.000 0.784 53 G HN 0.452 nan 8.290 nan 0.000 0.542 54 C N 2.651 121.944 119.300 -0.011 0.000 2.271 54 C HA 0.220 4.679 4.460 -0.000 0.000 0.397 54 C C -0.927 174.070 174.990 0.012 0.000 1.533 54 C CA -1.712 57.313 59.018 0.010 0.000 1.433 54 C CB -0.281 27.479 27.740 0.034 0.000 2.511 54 C HN 0.307 nan 8.230 nan 0.000 0.610 58 G N -0.309 108.489 108.800 -0.003 0.000 2.418 58 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 58 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 58 G C 1.420 176.309 174.900 -0.019 0.000 1.158 58 G CA 1.439 46.535 45.100 -0.008 0.000 0.771 58 G HN 0.433 nan 8.290 nan 0.000 0.545 59 Q N -0.153 119.634 119.800 -0.022 0.000 2.124 59 Q HA 0.006 4.345 4.340 -0.000 0.000 0.202 59 Q C 2.703 178.681 176.000 -0.038 0.000 0.977 59 Q CA 0.867 56.653 55.803 -0.027 0.000 0.850 59 Q CB -0.129 28.593 28.738 -0.027 0.000 0.901 59 Q HN 0.569 nan 8.270 nan 0.000 0.429 60 I N -0.320 120.221 120.570 -0.048 0.000 2.353 60 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 60 I C 2.238 178.316 176.117 -0.065 0.000 1.119 60 I CA 0.543 61.804 61.300 -0.064 0.000 1.417 60 I CB -0.079 37.870 38.000 -0.085 0.000 1.078 60 I HN -0.024 nan 8.210 nan 0.000 0.421 61 V N -0.159 119.721 119.914 -0.058 0.000 2.427 61 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 61 V C 2.584 178.653 176.094 -0.043 0.000 1.051 61 V CA 2.112 64.379 62.300 -0.056 0.000 1.048 61 V CB -0.425 31.369 31.823 -0.049 0.000 0.666 61 V HN 0.471 nan 8.190 nan 0.000 0.456 62 S N -0.253 115.426 115.700 -0.034 0.000 2.382 62 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 62 S C 1.754 176.335 174.600 -0.030 0.000 1.027 62 S CA 1.820 60.004 58.200 -0.027 0.000 0.991 62 S CB -0.394 62.793 63.200 -0.022 0.000 0.823 62 S HN 0.622 nan 8.310 nan 0.000 0.469 63 D N 0.666 121.044 120.400 -0.037 0.000 2.144 63 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 63 D C 2.090 178.363 176.300 -0.045 0.000 0.978 63 D CA 0.855 54.831 54.000 -0.040 0.000 0.833 63 D CB -0.505 40.267 40.800 -0.046 0.000 0.961 63 D HN 0.286 nan 8.370 nan 0.000 0.470 64 V N 1.051 120.932 119.914 -0.054 0.000 2.287 64 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 64 V C 2.260 178.328 176.094 -0.043 0.000 1.053 64 V CA 1.770 64.035 62.300 -0.058 0.000 1.027 64 V CB -0.294 31.488 31.823 -0.067 0.000 0.646 64 V HN 0.178 nan 8.190 nan 0.000 0.447 65 K N -0.266 120.114 120.400 -0.033 0.000 2.148 65 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 65 K C 2.231 178.822 176.600 -0.017 0.000 1.050 65 K CA 1.285 57.559 56.287 -0.021 0.000 0.942 65 K CB -0.157 32.334 32.500 -0.016 0.000 0.724 65 K HN 0.376 nan 8.250 nan 0.000 0.446 66 K N 0.862 121.250 120.400 -0.020 0.000 2.031 66 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 66 K C 1.956 178.545 176.600 -0.017 0.000 1.049 66 K CA 0.903 57.180 56.287 -0.016 0.000 0.939 66 K CB 0.079 32.568 32.500 -0.018 0.000 0.717 66 K HN -0.101 nan 8.250 nan 0.000 0.438 67 V N 1.875 121.773 119.914 -0.026 0.000 2.295 67 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 67 V C 2.328 178.407 176.094 -0.025 0.000 1.049 67 V CA 1.692 63.974 62.300 -0.030 0.000 1.024 67 V CB -0.321 31.476 31.823 -0.044 0.000 0.648 67 V HN 0.325 nan 8.190 nan 0.000 0.447 68 L N 0.525 121.732 121.223 -0.027 0.000 2.027 68 L HA -0.125 4.214 4.340 -0.000 0.000 0.206 68 L C 2.702 179.575 176.870 0.004 0.000 1.074 68 L CA 1.812 56.639 54.840 -0.022 0.000 0.745 68 L CB -0.775 41.266 42.059 -0.030 0.000 0.898 68 L HN 0.536 nan 8.230 nan 0.000 0.433 69 S N -1.770 113.935 115.700 0.008 0.000 2.423 69 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 69 S C 1.820 176.430 174.600 0.017 0.000 1.014 69 S CA 1.495 59.707 58.200 0.020 0.000 0.965 69 S CB -0.554 62.655 63.200 0.015 0.000 0.785 69 S HN 0.361 nan 8.310 nan 0.000 0.495 70 T N 2.535 117.093 114.554 0.007 0.000 2.901 70 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 70 T C 1.555 176.260 174.700 0.008 0.000 1.035 70 T CA 1.280 63.384 62.100 0.006 0.000 1.142 70 T CB -0.481 68.386 68.868 -0.002 0.000 0.869 70 T HN 0.626 nan 8.240 nan 0.000 0.442 71 N N 0.532 119.234 118.700 0.003 0.000 2.416 71 N HA 0.069 4.808 4.740 -0.000 0.000 0.177 71 N C 0.004 175.524 175.510 0.017 0.000 1.036 71 N CA 0.254 53.306 53.050 0.004 0.000 0.901 71 N CB 0.484 38.965 38.487 -0.009 0.000 0.976 71 N HN 0.102 nan 8.380 nan 0.000 0.444 72 V N 2.167 122.098 119.914 0.028 0.000 2.454 72 V HA 0.197 4.317 4.120 -0.000 0.000 0.255 72 V C -1.881 174.271 176.094 0.096 0.000 1.009 72 V CA -0.869 61.470 62.300 0.065 0.000 1.149 72 V CB 1.067 32.915 31.823 0.042 0.000 1.418 72 V HN 0.056 nan 8.190 nan 0.000 0.567 73 P HA -0.113 nan 4.420 nan 0.000 0.234 73 P C 1.193 178.534 177.300 0.067 0.000 1.167 73 P CA 0.851 63.986 63.100 0.059 0.000 0.763 73 P CB 0.414 32.136 31.700 0.036 0.000 0.835 74 E N -0.038 120.217 120.200 0.092 0.000 2.482 74 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 74 E C 0.676 177.323 176.600 0.079 0.000 1.047 74 E CA -0.008 56.426 56.400 0.056 0.000 0.869 74 E CB -0.845 28.864 29.700 0.016 0.000 0.836 74 E HN 0.066 nan 8.360 nan 0.000 0.520 75 V N 1.888 121.933 119.914 0.218 0.000 2.843 75 V HA -0.017 4.102 4.120 -0.000 0.000 0.305 75 V C 0.626 176.788 176.094 0.114 0.000 1.065 75 V CA -0.143 62.322 62.300 0.275 0.000 1.116 75 V CB 0.956 32.944 31.823 0.274 0.000 0.968 75 V HN 0.218 nan 8.190 nan 0.000 0.487 76 N N 2.840 121.594 118.700 0.089 0.000 1.785 76 N HA 0.241 4.981 4.740 -0.000 0.000 0.207 76 N C -0.171 175.368 175.510 0.048 0.000 1.228 76 N CA -0.318 52.760 53.050 0.046 0.000 0.988 76 N CB -0.071 38.426 38.487 0.017 0.000 1.281 76 N HN 0.732 nan 8.380 nan 0.000 0.374 77 E N 0.856 121.079 120.200 0.038 0.000 2.392 77 E HA 0.232 4.581 4.350 -0.000 0.000 0.264 77 E C -0.439 176.185 176.600 0.041 0.000 1.024 77 E CA 0.316 56.736 56.400 0.032 0.000 0.903 77 E CB 0.831 30.545 29.700 0.023 0.000 0.963 77 E HN 0.317 nan 8.360 nan 0.000 0.432 78 I N 2.497 123.084 120.570 0.028 0.000 2.411 78 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 78 I C -0.158 175.965 176.117 0.010 0.000 1.012 78 I CA -0.384 60.930 61.300 0.023 0.000 1.119 78 I CB 1.444 39.453 38.000 0.015 0.000 1.261 78 I HN 0.469 nan 8.210 nan 0.000 0.448 79 E N 6.476 126.682 120.200 0.009 0.000 2.166 79 E HA 0.560 4.909 4.350 -0.000 0.000 0.275 79 E C -1.572 175.021 176.600 -0.012 0.000 0.941 79 E CA -0.632 55.769 56.400 0.000 0.000 0.784 79 E CB 1.955 31.658 29.700 0.005 0.000 1.115 79 E HN 0.362 nan 8.360 nan 0.000 0.399 80 V N 5.129 125.029 119.914 -0.024 0.000 2.350 80 V HA 0.289 4.409 4.120 -0.000 0.000 0.285 80 V C -0.620 175.440 176.094 -0.056 0.000 1.014 80 V CA -1.063 61.210 62.300 -0.045 0.000 0.831 80 V CB 1.335 33.125 31.823 -0.054 0.000 1.000 80 V HN 0.639 nan 8.190 nan 0.000 0.433 81 N N 3.661 122.321 118.700 -0.068 0.000 2.437 81 N HA 0.399 5.139 4.740 -0.000 0.000 0.259 81 N C -0.526 174.889 175.510 -0.159 0.000 0.983 81 N CA -0.273 52.727 53.050 -0.082 0.000 0.937 81 N CB 2.214 40.669 38.487 -0.054 0.000 1.122 81 N HN 0.386 nan 8.380 nan 0.000 0.499 82 V N 2.934 122.730 119.914 -0.196 0.000 2.432 82 V HA 0.283 4.403 4.120 -0.000 0.000 0.271 82 V C 0.608 176.383 176.094 -0.531 0.000 1.046 82 V CA -0.611 61.460 62.300 -0.383 0.000 0.945 82 V CB 0.957 32.576 31.823 -0.339 0.000 0.992 82 V HN 0.418 nan 8.190 nan 0.000 0.471 83 V N 1.926 121.437 119.914 -0.672 0.000 3.019 83 V HA 0.634 4.754 4.120 -0.000 0.000 0.317 83 V C -0.466 175.126 176.094 -0.837 0.000 1.094 83 V CA -0.794 61.172 62.300 -0.557 0.000 1.000 83 V CB 2.141 33.861 31.823 -0.170 0.000 1.060 83 V HN 0.838 nan 8.190 nan 0.000 0.443 84 W N 0.487 121.828 121.300 0.068 0.000 2.714 84 W HA 0.490 5.150 4.660 0.001 0.000 0.353 84 W C 0.405 177.005 176.519 0.134 0.000 0.999 84 W CA -0.112 57.285 57.345 0.086 0.000 1.629 84 W CB 0.564 30.057 29.460 0.055 0.000 1.106 84 W HN 0.635 nan 8.180 nan 0.000 0.545 85 N N 1.345 120.207 118.700 0.270 0.000 2.352 85 N HA 0.304 5.044 4.740 -0.000 0.000 0.291 85 N C -2.461 173.180 175.510 0.218 0.000 1.040 85 N CA -1.461 51.724 53.050 0.226 0.000 0.864 85 N CB 2.061 40.647 38.487 0.164 0.000 1.440 85 N HN -0.314 nan 8.380 nan 0.000 0.483 86 P HA 0.310 nan 4.420 nan 0.000 0.272 86 P C -2.781 174.688 177.300 0.282 0.000 1.223 86 P CA -1.046 62.135 63.100 0.135 0.000 0.784 86 P CB 0.184 31.875 31.700 -0.015 0.000 0.923 87 P HA 0.072 nan 4.420 nan 0.000 0.271 87 P C -0.423 177.090 177.300 0.355 0.000 1.216 87 P CA -0.200 63.090 63.100 0.316 0.000 0.776 87 P CB 0.322 32.153 31.700 0.218 0.000 0.881 88 W N 3.588 125.034 121.300 0.243 0.000 2.137 88 W HA 0.336 4.996 4.660 -0.001 0.000 0.344 88 W C -0.031 176.570 176.519 0.137 0.000 1.286 88 W CA 1.100 58.569 57.345 0.206 0.000 1.240 88 W CB 0.502 30.055 29.460 0.154 0.000 1.141 88 W HN 0.498 nan 8.180 nan 0.000 0.579 89 S N 2.977 118.131 115.700 -0.911 0.000 2.607 89 S HA 0.316 4.786 4.470 -0.000 0.000 0.273 89 S C 0.237 173.827 174.600 -1.684 0.000 1.148 89 S CA -0.630 56.978 58.200 -0.988 0.000 0.833 89 S CB 1.773 64.731 63.200 -0.403 0.000 1.130 89 S HN 0.649 nan 8.310 nan 0.000 0.470 90 K N 0.475 120.237 120.400 -1.063 0.000 2.280 90 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 90 K C 1.114 177.495 176.600 -0.365 0.000 1.047 90 K CA 1.418 57.327 56.287 -0.631 0.000 0.942 90 K CB -0.376 32.017 32.500 -0.178 0.000 0.739 90 K HN 0.710 nan 8.250 nan 0.000 0.457 91 E N 1.112 121.107 120.200 -0.342 0.000 2.265 91 E HA -0.088 4.261 4.350 -0.000 0.000 0.196 91 E C 0.630 177.123 176.600 -0.179 0.000 0.996 91 E CA 0.612 56.892 56.400 -0.201 0.000 0.832 91 E CB 0.062 29.664 29.700 -0.163 0.000 0.756 91 E HN 0.312 nan 8.360 nan 0.000 0.491 98 K N 0.544 120.973 120.400 0.047 0.000 2.057 98 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 98 K C 1.658 178.275 176.600 0.029 0.000 1.049 98 K CA 1.802 58.111 56.287 0.037 0.000 0.931 98 K CB -0.247 32.268 32.500 0.025 0.000 0.714 98 K HN 0.582 nan 8.250 nan 0.000 0.440 99 I N 1.010 121.595 120.570 0.026 0.000 2.142 99 I HA -0.278 3.891 4.170 -0.000 0.000 0.240 99 I C 2.497 178.627 176.117 0.022 0.000 1.078 99 I CA 1.189 62.501 61.300 0.020 0.000 1.343 99 I CB -0.314 37.697 38.000 0.018 0.000 1.046 99 I HN 0.156 nan 8.210 nan 0.000 0.405 100 A N 0.373 123.208 122.820 0.024 0.000 1.972 100 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 100 A C 2.225 179.824 177.584 0.025 0.000 1.169 100 A CA 1.419 53.469 52.037 0.022 0.000 0.635 100 A CB -0.736 18.277 19.000 0.022 0.000 0.810 100 A HN 0.431 nan 8.150 nan 0.000 0.446 101 L N -1.111 120.131 121.223 0.033 0.000 2.418 101 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 101 L C 2.594 179.483 176.870 0.031 0.000 1.125 101 L CA 0.517 55.379 54.840 0.037 0.000 0.835 101 L CB -0.345 41.747 42.059 0.055 0.000 0.953 101 L HN 0.477 nan 8.230 nan 0.000 0.454 102 G N 0.301 109.117 108.800 0.026 0.000 2.443 102 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 102 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 102 G C 1.472 176.382 174.900 0.018 0.000 1.131 102 G CA 0.421 45.533 45.100 0.021 0.000 0.775 102 G HN 0.216 nan 8.290 nan 0.000 0.547 103 I N 0.024 120.604 120.570 0.017 0.000 2.810 103 I HA 0.200 4.370 4.170 -0.000 0.000 0.262 103 I C 1.452 177.577 176.117 0.014 0.000 1.131 103 I CA 0.460 61.768 61.300 0.014 0.000 1.453 103 I CB -0.383 37.625 38.000 0.012 0.000 1.161 103 I HN 0.187 nan 8.210 nan 0.000 0.444 104 R N 0.000 120.509 120.500 0.016 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.109 56.100 0.014 0.000 0.921 104 R CB 0.000 30.307 30.300 0.012 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535