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 3ij2_1_X DATA FIRST_RESID 2 DATA SEQUENCE ETcSTGLYTH SGEccKAcNL GEGVAQPcGA DQTVcEPcLD SVTFSDVVSA DATA SEQUENCE TEPcKPcTEc LGLQSMSAPc VEADDAVcRc AYGYYQDEET GHcEAcSVcE DATA SEQUENCE VGSGLVFScQ DKQNTVcEEc PEGTYSDEAN HVDPcLPcTV cEDTERQLRE DATA SEQUENCE cTPWADAEcE HH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.633 176.600 0.054 0.000 1.382 2 E CA 0.000 56.423 56.400 0.038 0.000 0.976 2 E CB 0.000 29.726 29.700 0.044 0.000 0.812 3 T N 1.216 115.796 114.554 0.044 0.000 2.866 3 T HA -0.013 4.338 4.350 0.000 0.000 0.293 3 T C 0.414 175.135 174.700 0.035 0.000 1.005 3 T CA 0.227 62.359 62.100 0.053 0.000 1.162 3 T CB 0.343 69.231 68.868 0.033 0.000 0.968 3 T HN 0.509 nan 8.240 nan 0.000 0.530 4 c N 4.568 123.198 118.600 0.051 0.000 2.566 4 c HA 0.240 4.810 4.570 0.000 0.000 0.393 4 c C 1.973 176.018 174.090 -0.076 0.000 1.309 4 c CA -0.353 55.926 56.329 -0.084 0.000 1.801 4 c CB -1.062 41.227 42.510 -0.367 0.000 2.493 4 c HN 1.045 nan 8.230 nan 0.000 0.575 5 S N 3.309 118.959 115.700 -0.082 0.000 2.377 5 S HA -0.120 4.350 4.470 0.000 0.000 0.223 5 S C 1.777 176.327 174.600 -0.083 0.000 1.030 5 S CA 1.671 59.834 58.200 -0.061 0.000 0.970 5 S CB -0.410 62.761 63.200 -0.049 0.000 0.830 5 S HN 0.921 nan 8.310 nan 0.000 0.473 6 T N 0.988 115.463 114.554 -0.131 0.000 2.708 6 T HA 0.146 4.497 4.350 0.000 0.000 0.266 6 T C 1.871 176.490 174.700 -0.134 0.000 1.037 6 T CA 1.435 63.454 62.100 -0.136 0.000 1.146 6 T CB -0.920 67.843 68.868 -0.176 0.000 0.865 6 T HN 0.703 nan 8.240 nan 0.000 0.435 7 G N 0.657 109.337 108.800 -0.199 0.000 2.195 7 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 7 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 7 G C 0.016 174.839 174.900 -0.127 0.000 0.984 7 G CA -0.102 44.931 45.100 -0.111 0.000 0.633 7 G HN 0.517 nan 8.290 nan 0.000 0.525 8 L N 0.053 121.119 121.223 -0.261 0.000 2.325 8 L HA 0.755 5.096 4.340 0.000 0.000 0.278 8 L C -0.243 176.403 176.870 -0.374 0.000 1.023 8 L CA -1.363 53.373 54.840 -0.174 0.000 0.811 8 L CB 1.441 43.429 42.059 -0.120 0.000 1.249 8 L HN 0.123 nan 8.230 nan 0.000 0.431 9 Y N 0.111 120.385 120.300 -0.043 0.000 2.446 9 Y HA 0.293 4.843 4.550 0.000 0.000 0.345 9 Y C 0.653 176.507 175.900 -0.078 0.000 0.984 9 Y CA -0.568 57.506 58.100 -0.043 0.000 1.058 9 Y CB 2.205 40.653 38.460 -0.020 0.000 1.220 9 Y HN 0.453 nan 8.280 nan 0.000 0.455 10 T N 0.424 115.016 114.554 0.063 0.000 2.855 10 T HA 0.003 4.353 4.350 0.000 0.000 0.314 10 T C 1.178 175.890 174.700 0.021 0.000 1.077 10 T CA 0.251 62.334 62.100 -0.029 0.000 1.095 10 T CB 0.351 69.215 68.868 -0.007 0.000 0.987 10 T HN 0.825 nan 8.240 nan 0.000 0.546 11 H N 1.144 120.245 119.070 0.052 0.000 2.319 11 H HA -0.100 4.456 4.556 0.000 0.000 0.297 11 H C 2.475 177.823 175.328 0.033 0.000 1.097 11 H CA 1.834 57.904 56.048 0.038 0.000 1.285 11 H CB -0.087 29.689 29.762 0.023 0.000 1.368 11 H HN 0.681 nan 8.280 nan 0.000 0.495 12 S N -0.341 115.450 115.700 0.152 0.000 2.559 12 S HA -0.082 4.388 4.470 0.000 0.000 0.250 12 S C 1.996 176.640 174.600 0.072 0.000 0.977 12 S CA 0.765 59.019 58.200 0.090 0.000 0.958 12 S CB -0.417 62.823 63.200 0.068 0.000 0.751 12 S HN 0.822 nan 8.310 nan 0.000 0.534 13 G N 0.523 109.376 108.800 0.087 0.000 2.284 13 G HA2 -0.264 3.697 3.960 0.000 0.000 0.230 13 G HA3 -0.264 3.697 3.960 0.000 0.000 0.230 13 G C -0.036 174.953 174.900 0.150 0.000 1.021 13 G CA 0.105 45.245 45.100 0.068 0.000 0.619 13 G HN 0.588 nan 8.290 nan 0.000 0.510 14 E N -0.021 120.262 120.200 0.138 0.000 2.428 14 E HA 0.341 4.691 4.350 0.000 0.000 0.257 14 E C 0.553 177.273 176.600 0.200 0.000 1.197 14 E CA 0.159 56.648 56.400 0.148 0.000 0.974 14 E CB 0.859 30.601 29.700 0.071 0.000 0.976 14 E HN 0.380 nan 8.360 nan 0.000 0.463 15 c N 1.768 120.426 118.600 0.097 0.000 2.536 15 c HA 0.225 4.796 4.570 0.000 0.000 0.396 15 c C 0.367 174.374 174.090 -0.139 0.000 1.279 15 c CA -0.706 55.550 56.329 -0.122 0.000 2.148 15 c CB -0.487 41.956 42.510 -0.112 0.000 2.584 15 c HN 0.625 nan 8.230 nan 0.000 0.579 16 c N 5.682 124.144 118.600 -0.231 0.000 2.452 16 c HA 0.322 4.892 4.570 0.000 0.000 0.379 16 c C 0.364 174.383 174.090 -0.119 0.000 1.275 16 c CA -0.471 55.768 56.329 -0.149 0.000 2.056 16 c CB -0.032 42.383 42.510 -0.158 0.000 2.506 16 c HN 0.809 nan 8.230 nan 0.000 0.560 17 K N 2.707 123.058 120.400 -0.081 0.000 2.378 17 K HA 0.399 4.719 4.320 0.000 0.000 0.288 17 K C 0.315 176.877 176.600 -0.063 0.000 1.057 17 K CA 0.099 56.349 56.287 -0.063 0.000 0.971 17 K CB 0.593 33.066 32.500 -0.045 0.000 0.975 17 K HN 0.819 nan 8.250 nan 0.000 0.475 18 A N 2.563 125.346 122.820 -0.062 0.000 2.332 18 A HA 0.171 4.492 4.320 0.000 0.000 0.258 18 A C -0.234 177.324 177.584 -0.045 0.000 1.087 18 A CA -0.555 51.449 52.037 -0.056 0.000 0.802 18 A CB 0.467 19.435 19.000 -0.053 0.000 1.042 18 A HN 0.832 nan 8.150 nan 0.000 0.489 19 c N 2.346 120.920 118.600 -0.044 0.000 2.255 19 c HA 0.337 4.907 4.570 0.000 0.000 0.326 19 c C 1.134 175.204 174.090 -0.033 0.000 1.258 19 c CA -0.887 55.419 56.329 -0.038 0.000 1.676 19 c CB -1.203 41.281 42.510 -0.043 0.000 2.314 19 c HN 1.042 nan 8.230 nan 0.000 0.509 20 N N 3.218 121.904 118.700 -0.024 0.000 2.294 20 N HA 0.236 4.976 4.740 0.000 0.000 0.275 20 N C -0.564 174.939 175.510 -0.011 0.000 1.291 20 N CA -0.892 52.148 53.050 -0.016 0.000 0.933 20 N CB 0.285 38.766 38.487 -0.010 0.000 1.096 20 N HN 0.301 nan 8.380 nan 0.000 0.525 21 L N 0.117 121.341 121.223 0.002 0.000 2.513 21 L HA 0.095 4.436 4.340 0.000 0.000 0.272 21 L C 1.603 178.484 176.870 0.019 0.000 1.187 21 L CA 1.132 55.982 54.840 0.017 0.000 0.895 21 L CB -0.663 41.413 42.059 0.029 0.000 1.147 21 L HN 1.113 nan 8.230 nan 0.000 0.483 22 G N 2.946 111.762 108.800 0.026 0.000 2.176 22 G HA2 -0.232 3.729 3.960 0.000 0.000 0.253 22 G HA3 -0.232 3.729 3.960 0.000 0.000 0.253 22 G C 0.287 175.189 174.900 0.003 0.000 0.979 22 G CA -0.130 44.987 45.100 0.027 0.000 0.641 22 G HN 0.599 nan 8.290 nan 0.000 0.530 23 E N 0.127 120.320 120.200 -0.013 0.000 2.224 23 E HA 0.553 4.903 4.350 0.000 0.000 0.265 23 E C 0.326 176.900 176.600 -0.045 0.000 0.878 23 E CA -0.174 56.211 56.400 -0.025 0.000 0.759 23 E CB 1.699 31.387 29.700 -0.020 0.000 1.164 23 E HN 0.388 nan 8.360 nan 0.000 0.414 24 G N 1.109 109.877 108.800 -0.053 0.000 2.537 24 G HA2 0.427 4.387 3.960 0.000 0.000 0.323 24 G HA3 0.427 4.387 3.960 0.000 0.000 0.323 24 G C -0.431 174.436 174.900 -0.055 0.000 1.207 24 G CA -0.524 44.534 45.100 -0.071 0.000 0.976 24 G HN 0.321 nan 8.290 nan 0.000 0.487 25 V N 1.124 121.003 119.914 -0.058 0.000 2.521 25 V HA 0.349 4.470 4.120 0.000 0.000 0.286 25 V C 1.228 177.298 176.094 -0.040 0.000 1.034 25 V CA 0.724 62.996 62.300 -0.047 0.000 1.045 25 V CB 0.704 32.497 31.823 -0.049 0.000 0.974 25 V HN 0.992 nan 8.190 nan 0.000 0.480 26 A N 4.285 127.086 122.820 -0.032 0.000 1.909 26 A HA 0.230 4.550 4.320 0.000 0.000 0.209 26 A C 1.002 178.573 177.584 -0.022 0.000 1.247 26 A CA 0.438 52.459 52.037 -0.025 0.000 0.660 26 A CB 0.127 19.115 19.000 -0.021 0.000 0.910 26 A HN 0.679 nan 8.150 nan 0.000 0.465 27 Q N 0.259 120.046 119.800 -0.022 0.000 2.275 27 Q HA 0.423 4.763 4.340 0.000 0.000 0.266 27 Q C -2.989 172.995 176.000 -0.026 0.000 1.002 27 Q CA -2.659 53.133 55.803 -0.019 0.000 0.761 27 Q CB 2.391 31.122 28.738 -0.012 0.000 1.255 27 Q HN 0.219 nan 8.270 nan 0.000 0.446 28 P HA -0.021 nan 4.420 nan 0.000 0.270 28 P C -0.136 177.131 177.300 -0.055 0.000 1.227 28 P CA -0.117 62.958 63.100 -0.042 0.000 0.788 28 P CB 0.412 32.089 31.700 -0.038 0.000 0.926 29 c N 0.453 119.008 118.600 -0.076 0.000 2.756 29 c HA 0.529 5.099 4.570 0.000 0.000 0.504 29 c C 1.635 175.621 174.090 -0.173 0.000 1.028 29 c CA -0.078 56.193 56.329 -0.097 0.000 1.167 29 c CB -1.458 40.995 42.510 -0.094 0.000 1.444 29 c HN 0.621 nan 8.230 nan 0.000 0.577 30 G N 2.085 110.790 108.800 -0.158 0.000 2.672 30 G HA2 0.372 4.333 3.960 0.000 0.000 0.200 30 G HA3 0.372 4.333 3.960 0.000 0.000 0.200 30 G C 1.542 176.308 174.900 -0.222 0.000 1.819 30 G CA 0.457 45.383 45.100 -0.290 0.000 0.902 30 G HN 0.807 nan 8.290 nan 0.000 0.512 31 A N 0.059 122.963 122.820 0.140 0.000 1.869 31 A HA -0.020 4.300 4.320 0.000 0.000 0.218 31 A C 1.335 178.976 177.584 0.095 0.000 1.203 31 A CA 2.217 54.392 52.037 0.230 0.000 0.638 31 A CB -0.631 18.448 19.000 0.133 0.000 0.831 31 A HN 0.487 nan 8.150 nan 0.000 0.450 32 D N -2.109 118.309 120.400 0.030 0.000 2.624 32 D HA 0.343 4.983 4.640 0.000 0.000 0.257 32 D C -0.081 176.207 176.300 -0.020 0.000 1.167 32 D CA -0.689 53.317 54.000 0.010 0.000 1.086 32 D CB -0.010 40.796 40.800 0.011 0.000 1.210 32 D HN 0.140 nan 8.370 nan 0.000 0.631 33 Q N 0.315 120.105 119.800 -0.017 0.000 2.500 33 Q HA 0.205 4.545 4.340 0.000 0.000 0.215 33 Q C -0.258 175.721 176.000 -0.035 0.000 1.062 33 Q CA 0.238 56.023 55.803 -0.029 0.000 0.996 33 Q CB 0.284 29.009 28.738 -0.022 0.000 1.239 33 Q HN 0.375 nan 8.270 nan 0.000 0.578 34 T N 0.081 114.609 114.554 -0.043 0.000 2.919 34 T HA 0.206 4.557 4.350 0.000 0.000 0.302 34 T C -0.087 174.595 174.700 -0.031 0.000 1.031 34 T CA -0.466 61.609 62.100 -0.042 0.000 1.127 34 T CB 0.679 69.518 68.868 -0.049 0.000 0.952 34 T HN 0.358 nan 8.240 nan 0.000 0.540 35 V N 3.530 123.428 119.914 -0.027 0.000 2.347 35 V HA 0.391 4.511 4.120 0.000 0.000 0.280 35 V C -0.326 175.754 176.094 -0.024 0.000 1.021 35 V CA -0.739 61.548 62.300 -0.022 0.000 0.847 35 V CB -0.177 31.637 31.823 -0.016 0.000 0.990 35 V HN 1.132 nan 8.190 nan 0.000 0.444 36 c N 6.167 124.753 118.600 -0.023 0.000 2.401 36 c HA 0.823 5.394 4.570 0.000 0.000 0.365 36 c C -0.224 173.855 174.090 -0.019 0.000 1.250 36 c CA -0.420 55.894 56.329 -0.024 0.000 2.131 36 c CB 0.628 43.123 42.510 -0.025 0.000 2.445 36 c HN 1.017 nan 8.230 nan 0.000 0.550 37 E N 2.100 122.288 120.200 -0.020 0.000 2.272 37 E HA 0.553 4.904 4.350 0.000 0.000 0.269 37 E C -3.085 173.506 176.600 -0.014 0.000 0.877 37 E CA -2.214 54.177 56.400 -0.015 0.000 0.755 37 E CB 0.286 29.977 29.700 -0.014 0.000 1.192 37 E HN 0.216 nan 8.360 nan 0.000 0.422 38 P HA 0.001 nan 4.420 nan 0.000 0.267 38 P C -0.372 176.928 177.300 0.000 0.000 1.200 38 P CA -0.322 62.777 63.100 -0.002 0.000 0.772 38 P CB 0.460 32.162 31.700 0.003 0.000 0.855 39 c N 2.309 120.913 118.600 0.007 0.000 2.580 39 c HA 0.289 4.859 4.570 0.000 0.000 0.371 39 c C 0.666 174.771 174.090 0.026 0.000 1.308 39 c CA -0.119 56.218 56.329 0.014 0.000 2.428 39 c CB -0.447 42.082 42.510 0.031 0.000 2.529 39 c HN 0.478 nan 8.230 nan 0.000 0.657 40 L N 2.289 123.530 121.223 0.030 0.000 2.326 40 L HA 0.344 4.684 4.340 0.000 0.000 0.278 40 L C 0.052 176.950 176.870 0.047 0.000 1.092 40 L CA 0.422 55.281 54.840 0.032 0.000 0.810 40 L CB 0.213 42.288 42.059 0.026 0.000 1.153 40 L HN 0.611 nan 8.230 nan 0.000 0.439 41 D N 2.215 122.637 120.400 0.036 0.000 2.389 41 D HA 0.182 4.822 4.640 0.000 0.000 0.247 41 D C 0.670 176.990 176.300 0.033 0.000 1.128 41 D CA 0.892 54.913 54.000 0.036 0.000 0.884 41 D CB 1.068 41.882 40.800 0.024 0.000 1.194 41 D HN 0.698 nan 8.370 nan 0.000 0.441 42 S N 0.574 116.292 115.700 0.031 0.000 3.084 42 S HA -0.163 4.307 4.470 0.000 0.000 0.277 42 S C 0.930 175.549 174.600 0.032 0.000 1.295 42 S CA 0.947 59.158 58.200 0.019 0.000 1.170 42 S CB -0.948 62.260 63.200 0.012 0.000 1.412 42 S HN 0.406 nan 8.310 nan 0.000 0.669 43 V N -1.046 118.903 119.914 0.058 0.000 3.261 43 V HA 0.246 4.366 4.120 0.000 0.000 0.212 43 V C 0.861 177.027 176.094 0.120 0.000 1.381 43 V CA 1.077 63.418 62.300 0.068 0.000 1.322 43 V CB 0.775 32.626 31.823 0.047 0.000 1.188 43 V HN 0.579 nan 8.190 nan 0.000 0.520 44 T N -0.036 114.601 114.554 0.138 0.000 2.888 44 T HA 0.812 5.162 4.350 0.000 0.000 0.288 44 T C -1.040 173.839 174.700 0.298 0.000 1.063 44 T CA -0.631 61.581 62.100 0.187 0.000 1.010 44 T CB 2.560 71.459 68.868 0.052 0.000 1.214 44 T HN 0.565 nan 8.240 nan 0.000 0.533 45 F N -1.931 118.016 119.950 -0.004 0.000 2.669 45 F HA 0.677 5.205 4.527 0.000 0.000 0.315 45 F C -0.999 174.798 175.800 -0.006 0.000 1.109 45 F CA -1.019 56.978 58.000 -0.005 0.000 1.028 45 F CB 1.259 40.257 39.000 -0.004 0.000 1.287 45 F HN 0.655 nan 8.300 nan 0.000 0.452 46 S N 2.295 117.937 115.700 -0.096 0.000 2.474 46 S HA 0.272 4.742 4.470 0.000 0.000 0.320 46 S C -0.176 174.438 174.600 0.023 0.000 1.067 46 S CA -0.427 57.679 58.200 -0.157 0.000 1.127 46 S CB 0.099 63.243 63.200 -0.093 0.000 0.971 46 S HN 0.708 nan 8.310 nan 0.000 0.472 47 D N 3.958 124.417 120.400 0.099 0.000 2.538 47 D HA 0.190 4.830 4.640 0.000 0.000 0.234 47 D C 0.269 176.614 176.300 0.075 0.000 1.191 47 D CA -0.200 53.908 54.000 0.180 0.000 0.828 47 D CB 0.159 41.151 40.800 0.321 0.000 0.981 47 D HN 0.282 nan 8.370 nan 0.000 0.490 48 V N -0.447 119.477 119.914 0.018 0.000 3.232 48 V HA 0.395 4.515 4.120 0.000 0.000 0.303 48 V C -1.353 174.730 176.094 -0.017 0.000 1.311 48 V CA -0.990 61.310 62.300 -0.001 0.000 1.061 48 V CB 2.516 34.334 31.823 -0.010 0.000 1.085 48 V HN 0.056 nan 8.190 nan 0.000 0.447 49 V N 1.739 121.642 119.914 -0.017 0.000 2.220 49 V HA 0.792 4.912 4.120 0.000 0.000 0.265 49 V C -0.163 175.911 176.094 -0.034 0.000 1.078 49 V CA -0.052 62.234 62.300 -0.024 0.000 0.872 49 V CB 0.291 32.103 31.823 -0.019 0.000 1.121 49 V HN 0.784 nan 8.190 nan 0.000 0.460 50 S N 3.026 118.701 115.700 -0.042 0.000 2.536 50 S HA 0.781 5.252 4.470 0.000 0.000 0.287 50 S C 0.881 175.449 174.600 -0.054 0.000 1.101 50 S CA 0.149 58.320 58.200 -0.048 0.000 0.950 50 S CB 2.185 65.357 63.200 -0.047 0.000 1.056 50 S HN 1.146 nan 8.310 nan 0.000 0.481 51 A N 2.663 125.447 122.820 -0.060 0.000 2.238 51 A HA 0.170 4.490 4.320 0.000 0.000 0.208 51 A C 1.714 179.263 177.584 -0.059 0.000 1.177 51 A CA 1.250 53.249 52.037 -0.064 0.000 0.804 51 A CB -0.784 18.168 19.000 -0.080 0.000 0.823 51 A HN 0.969 nan 8.150 nan 0.000 0.482 52 T N -2.894 111.627 114.554 -0.055 0.000 3.087 52 T HA 0.152 4.503 4.350 0.000 0.000 0.237 52 T C 0.581 175.250 174.700 -0.052 0.000 0.990 52 T CA 0.070 62.141 62.100 -0.049 0.000 1.160 52 T CB -0.290 68.552 68.868 -0.043 0.000 0.923 52 T HN 0.391 nan 8.240 nan 0.000 0.442 53 E N 3.722 123.887 120.200 -0.058 0.000 2.360 53 E HA 0.326 4.677 4.350 0.000 0.000 0.269 53 E C -2.243 174.305 176.600 -0.086 0.000 1.022 53 E CA -1.927 54.430 56.400 -0.072 0.000 0.887 53 E CB 1.040 30.693 29.700 -0.079 0.000 0.990 53 E HN 0.433 nan 8.360 nan 0.000 0.426 54 P HA 0.182 nan 4.420 nan 0.000 0.325 54 P C -0.559 176.647 177.300 -0.156 0.000 1.298 54 P CA -0.709 62.330 63.100 -0.101 0.000 0.771 54 P CB 0.682 32.334 31.700 -0.080 0.000 1.389 55 c N 0.865 119.379 118.600 -0.144 0.000 2.492 55 c HA 0.242 4.812 4.570 0.000 0.000 0.362 55 c C 1.049 174.989 174.090 -0.250 0.000 1.207 55 c CA 0.086 56.294 56.329 -0.202 0.000 1.626 55 c CB -2.427 40.019 42.510 -0.106 0.000 2.239 55 c HN 0.371 nan 8.230 nan 0.000 0.547 56 K N 5.175 125.292 120.400 -0.472 0.000 2.286 56 K HA 0.187 4.508 4.320 0.000 0.000 0.256 56 K C -2.125 174.400 176.600 -0.125 0.000 0.999 56 K CA -0.380 55.687 56.287 -0.367 0.000 0.908 56 K CB 0.333 32.542 32.500 -0.484 0.000 0.981 56 K HN 0.422 nan 8.250 nan 0.000 0.500 57 P HA 0.082 nan 4.420 nan 0.000 0.286 57 P C -0.633 176.857 177.300 0.317 0.000 1.269 57 P CA -0.460 62.747 63.100 0.179 0.000 0.787 57 P CB 0.708 32.465 31.700 0.095 0.000 0.920 58 c N 3.421 122.166 118.600 0.241 0.000 2.601 58 c HA 0.032 4.602 4.570 0.000 0.000 0.405 58 c C 1.388 175.491 174.090 0.022 0.000 1.441 58 c CA 0.723 57.106 56.329 0.089 0.000 1.555 58 c CB -1.658 40.869 42.510 0.029 0.000 2.450 58 c HN 0.573 nan 8.230 nan 0.000 0.614 59 T N 5.046 119.575 114.554 -0.043 0.000 2.891 59 T HA -0.023 4.327 4.350 0.000 0.000 0.296 59 T C 0.285 174.965 174.700 -0.033 0.000 1.025 59 T CA 0.864 62.945 62.100 -0.032 0.000 1.149 59 T CB 0.094 68.921 68.868 -0.069 0.000 1.007 59 T HN 0.695 nan 8.240 nan 0.000 0.528 60 E N 1.097 121.289 120.200 -0.014 0.000 2.222 60 E HA 0.379 4.729 4.350 0.000 0.000 0.272 60 E C -0.646 175.941 176.600 -0.022 0.000 0.982 60 E CA -0.803 55.588 56.400 -0.015 0.000 0.842 60 E CB 1.087 30.784 29.700 -0.004 0.000 1.144 60 E HN 0.549 nan 8.360 nan 0.000 0.397 61 c N 2.947 121.534 118.600 -0.023 0.000 2.281 61 c HA 0.577 5.148 4.570 0.000 0.000 0.325 61 c C -0.740 173.335 174.090 -0.025 0.000 1.282 61 c CA -0.781 55.532 56.329 -0.027 0.000 1.640 61 c CB -1.285 41.209 42.510 -0.027 0.000 2.288 61 c HN 0.462 nan 8.230 nan 0.000 0.507 62 L N 2.209 123.413 121.223 -0.032 0.000 2.434 62 L HA 1.018 5.358 4.340 0.000 0.000 0.260 62 L C 0.417 177.258 176.870 -0.047 0.000 0.983 62 L CA 0.193 55.015 54.840 -0.030 0.000 0.820 62 L CB 0.881 42.929 42.059 -0.018 0.000 1.361 62 L HN 0.966 nan 8.230 nan 0.000 0.410 63 G N 0.967 109.740 108.800 -0.044 0.000 2.559 63 G HA2 -0.270 3.691 3.960 0.000 0.000 0.282 63 G HA3 -0.270 3.691 3.960 0.000 0.000 0.282 63 G C 0.516 175.352 174.900 -0.107 0.000 1.177 63 G CA 0.204 45.266 45.100 -0.063 0.000 0.960 63 G HN 0.707 nan 8.290 nan 0.000 0.540 64 L N 2.018 123.125 121.223 -0.193 0.000 2.554 64 L HA 0.145 4.485 4.340 0.000 0.000 0.226 64 L C 0.864 177.616 176.870 -0.195 0.000 1.137 64 L CA 0.292 54.954 54.840 -0.297 0.000 0.863 64 L CB -0.249 41.472 42.059 -0.563 0.000 0.985 64 L HN 0.373 nan 8.230 nan 0.000 0.451 65 Q N 1.954 121.673 119.800 -0.136 0.000 2.325 65 Q HA 0.105 4.446 4.340 0.000 0.000 0.256 65 Q C 0.182 176.152 176.000 -0.050 0.000 1.142 65 Q CA 0.163 55.914 55.803 -0.086 0.000 0.902 65 Q CB 0.503 29.200 28.738 -0.068 0.000 1.350 65 Q HN 0.244 nan 8.270 nan 0.000 0.449 66 S N 1.616 117.299 115.700 -0.028 0.000 2.565 66 S HA 0.575 5.045 4.470 0.000 0.000 0.290 66 S C 0.203 174.803 174.600 -0.001 0.000 1.150 66 S CA -0.952 57.249 58.200 0.002 0.000 1.058 66 S CB 1.819 65.043 63.200 0.040 0.000 1.032 66 S HN 0.678 nan 8.310 nan 0.000 0.510 67 M N 2.727 122.326 119.600 -0.001 0.000 2.217 67 M HA 0.197 4.678 4.480 0.000 0.000 0.354 67 M C 0.959 177.259 176.300 -0.000 0.000 1.225 67 M CA 0.029 55.324 55.300 -0.009 0.000 1.137 67 M CB 1.152 33.743 32.600 -0.013 0.000 1.576 67 M HN 1.019 nan 8.290 nan 0.000 0.461 68 S N 3.590 119.285 115.700 -0.008 0.000 2.591 68 S HA 0.423 4.894 4.470 0.000 0.000 0.235 68 S C 0.343 174.936 174.600 -0.011 0.000 1.074 68 S CA 0.265 58.464 58.200 -0.002 0.000 0.925 68 S CB 0.284 63.485 63.200 0.001 0.000 0.818 68 S HN 0.853 nan 8.310 nan 0.000 0.535 69 A N 2.774 125.579 122.820 -0.026 0.000 2.343 69 A HA 0.807 5.127 4.320 0.000 0.000 0.308 69 A C -3.008 174.547 177.584 -0.048 0.000 1.092 69 A CA -2.058 49.959 52.037 -0.034 0.000 0.751 69 A CB 1.165 20.141 19.000 -0.040 0.000 1.203 69 A HN 0.390 nan 8.150 nan 0.000 0.452 70 P HA 0.223 nan 4.420 nan 0.000 0.272 70 P C -0.224 177.032 177.300 -0.073 0.000 1.240 70 P CA -0.347 62.724 63.100 -0.048 0.000 0.791 70 P CB 0.743 32.426 31.700 -0.030 0.000 0.978 71 c N 2.191 120.743 118.600 -0.082 0.000 2.347 71 c HA 0.543 5.114 4.570 0.000 0.000 0.353 71 c C -0.074 173.981 174.090 -0.058 0.000 1.273 71 c CA 0.045 56.301 56.329 -0.122 0.000 1.861 71 c CB -1.124 41.297 42.510 -0.148 0.000 2.420 71 c HN 0.309 nan 8.230 nan 0.000 0.542 72 V N 5.916 125.802 119.914 -0.046 0.000 3.102 72 V HA 0.402 4.522 4.120 0.000 0.000 0.312 72 V C 0.621 176.763 176.094 0.080 0.000 1.135 72 V CA -0.524 61.785 62.300 0.015 0.000 1.022 72 V CB 1.994 33.821 31.823 0.006 0.000 1.056 72 V HN 0.842 nan 8.190 nan 0.000 0.436 73 E N 1.688 121.943 120.200 0.092 0.000 2.097 73 E HA -0.213 4.137 4.350 0.000 0.000 0.196 73 E C 2.052 178.741 176.600 0.149 0.000 1.000 73 E CA 1.931 58.407 56.400 0.127 0.000 0.804 73 E CB -0.275 29.467 29.700 0.070 0.000 0.740 73 E HN 0.808 nan 8.360 nan 0.000 0.454 74 A N 0.091 122.969 122.820 0.096 0.000 1.930 74 A HA -0.087 4.233 4.320 0.000 0.000 0.217 74 A C 0.945 178.602 177.584 0.121 0.000 1.175 74 A CA 1.088 53.177 52.037 0.088 0.000 0.627 74 A CB 0.191 19.219 19.000 0.047 0.000 0.815 74 A HN 0.127 nan 8.150 nan 0.000 0.443 75 D N -1.416 119.035 120.400 0.084 0.000 2.756 75 D HA 0.346 4.986 4.640 0.000 0.000 0.226 75 D C -1.803 174.367 176.300 -0.215 0.000 1.186 75 D CA -0.568 53.438 54.000 0.010 0.000 0.845 75 D CB 1.806 42.594 40.800 -0.020 0.000 1.610 75 D HN 0.077 nan 8.370 nan 0.000 0.465 76 D N 0.190 120.283 120.400 -0.511 0.000 2.357 76 D HA 0.453 5.093 4.640 0.000 0.000 0.242 76 D C -0.461 175.589 176.300 -0.416 0.000 1.153 76 D CA -0.176 53.258 54.000 -0.943 0.000 0.918 76 D CB 1.073 41.179 40.800 -1.157 0.000 1.181 76 D HN 0.343 nan 8.370 nan 0.000 0.435 77 A N 1.658 124.266 122.820 -0.353 0.000 2.425 77 A HA 0.455 4.775 4.320 0.000 0.000 0.249 77 A C -0.518 176.978 177.584 -0.146 0.000 1.084 77 A CA -0.491 51.434 52.037 -0.186 0.000 0.781 77 A CB 0.466 19.383 19.000 -0.138 0.000 1.019 77 A HN 0.363 nan 8.150 nan 0.000 0.490 78 V N 2.173 122.030 119.914 -0.095 0.000 2.417 78 V HA 0.309 4.429 4.120 0.000 0.000 0.291 78 V C 0.047 176.112 176.094 -0.048 0.000 1.024 78 V CA -0.702 61.557 62.300 -0.068 0.000 0.861 78 V CB 0.911 32.703 31.823 -0.052 0.000 0.985 78 V HN 1.031 nan 8.190 nan 0.000 0.436 79 c N 5.073 123.647 118.600 -0.044 0.000 2.351 79 c HA 0.800 5.370 4.570 0.000 0.000 0.359 79 c C 0.549 174.623 174.090 -0.027 0.000 1.193 79 c CA -0.636 55.672 56.329 -0.034 0.000 2.270 79 c CB 0.982 43.468 42.510 -0.040 0.000 2.369 79 c HN 0.942 nan 8.230 nan 0.000 0.553 80 R N -0.235 120.254 120.500 -0.019 0.000 2.795 80 R HA 0.446 4.787 4.340 0.000 0.000 0.268 80 R C -1.230 175.062 176.300 -0.013 0.000 1.041 80 R CA -0.676 55.416 56.100 -0.012 0.000 0.927 80 R CB 0.926 31.232 30.300 0.010 0.000 1.235 80 R HN 0.706 nan 8.270 nan 0.000 0.463 81 c N 1.922 120.518 118.600 -0.007 0.000 2.665 81 c HA 0.251 4.821 4.570 0.000 0.000 0.416 81 c C 1.336 175.467 174.090 0.069 0.000 1.305 81 c CA -0.092 56.229 56.329 -0.013 0.000 1.903 81 c CB -0.146 42.371 42.510 0.012 0.000 2.704 81 c HN 0.761 nan 8.230 nan 0.000 0.629 82 A N 2.289 125.158 122.820 0.080 0.000 2.366 82 A HA 0.182 4.502 4.320 0.000 0.000 0.250 82 A C 0.985 178.778 177.584 0.348 0.000 1.099 82 A CA -0.050 52.113 52.037 0.209 0.000 0.794 82 A CB -0.226 18.888 19.000 0.190 0.000 1.056 82 A HN 1.050 nan 8.150 nan 0.000 0.499 83 Y N 0.676 121.093 120.300 0.195 0.000 2.096 83 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 83 Y C 2.159 178.127 175.900 0.112 0.000 1.192 83 Y CA 2.617 60.801 58.100 0.140 0.000 1.143 83 Y CB -0.409 38.115 38.460 0.106 0.000 0.963 83 Y HN 0.623 nan 8.280 nan 0.000 0.505 84 G N -1.655 107.032 108.800 -0.189 0.000 2.443 84 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 84 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 84 G C -0.355 174.133 174.900 -0.687 0.000 1.131 84 G CA 0.721 45.388 45.100 -0.721 0.000 0.775 84 G HN 0.417 nan 8.290 nan 0.000 0.547 85 Y N -1.317 118.927 120.300 -0.094 0.000 2.675 85 Y HA 0.647 5.198 4.550 0.000 0.000 0.328 85 Y C -0.262 175.701 175.900 0.104 0.000 1.092 85 Y CA -2.355 55.746 58.100 0.002 0.000 1.190 85 Y CB 0.847 39.257 38.460 -0.084 0.000 1.350 85 Y HN 0.201 nan 8.280 nan 0.000 0.525 86 Y N -1.689 118.670 120.300 0.098 0.000 2.581 86 Y HA 0.663 5.213 4.550 0.000 0.000 0.345 86 Y C -0.859 175.052 175.900 0.018 0.000 1.036 86 Y CA -1.789 56.331 58.100 0.034 0.000 1.042 86 Y CB 1.439 39.902 38.460 0.005 0.000 1.289 86 Y HN 0.484 nan 8.280 nan 0.000 0.471 87 Q N 2.224 121.986 119.800 -0.064 0.000 2.296 87 Q HA 0.164 4.504 4.340 0.000 0.000 0.262 87 Q C -1.302 174.601 176.000 -0.162 0.000 0.981 87 Q CA 0.165 55.878 55.803 -0.150 0.000 0.905 87 Q CB 0.608 29.316 28.738 -0.050 0.000 1.186 87 Q HN 0.637 nan 8.270 nan 0.000 0.399 88 D N 3.326 123.576 120.400 -0.250 0.000 2.316 88 D HA 0.038 4.678 4.640 0.000 0.000 0.245 88 D C 0.080 176.365 176.300 -0.025 0.000 1.171 88 D CA -0.135 53.778 54.000 -0.145 0.000 0.856 88 D CB 0.975 41.666 40.800 -0.181 0.000 1.090 88 D HN 0.572 nan 8.370 nan 0.000 0.476 89 E N 2.572 122.791 120.200 0.031 0.000 2.409 89 E HA -0.123 4.227 4.350 0.000 0.000 0.198 89 E C 0.409 177.020 176.600 0.019 0.000 1.024 89 E CA 0.785 57.201 56.400 0.027 0.000 0.861 89 E CB 0.331 30.055 29.700 0.041 0.000 0.788 89 E HN 0.676 nan 8.360 nan 0.000 0.521 90 E N -0.895 119.316 120.200 0.019 0.000 2.601 90 E HA 0.115 4.465 4.350 0.000 0.000 0.219 90 E C 0.510 177.115 176.600 0.009 0.000 0.964 90 E CA 0.101 56.510 56.400 0.016 0.000 1.050 90 E CB 0.908 30.622 29.700 0.023 0.000 1.068 90 E HN -0.026 nan 8.360 nan 0.000 0.496 91 T N -0.949 113.608 114.554 0.004 0.000 3.016 91 T HA 0.142 4.492 4.350 0.000 0.000 0.271 91 T C 1.357 176.073 174.700 0.027 0.000 0.968 91 T CA 0.355 62.461 62.100 0.010 0.000 0.891 91 T CB 1.008 69.885 68.868 0.014 0.000 1.149 91 T HN 0.300 nan 8.240 nan 0.000 0.524 92 G N 1.851 110.656 108.800 0.009 0.000 2.219 92 G HA2 -0.305 3.655 3.960 0.000 0.000 0.271 92 G HA3 -0.305 3.655 3.960 0.000 0.000 0.271 92 G C 0.047 174.963 174.900 0.026 0.000 0.991 92 G CA 1.235 46.339 45.100 0.008 0.000 0.685 92 G HN 0.703 nan 8.290 nan 0.000 0.531 93 H N -1.352 117.660 119.070 -0.097 0.000 2.621 93 H HA 0.596 5.152 4.556 0.000 0.000 0.360 93 H C 0.059 175.283 175.328 -0.173 0.000 1.163 93 H CA -0.659 55.319 56.048 -0.117 0.000 1.194 93 H CB 1.313 31.016 29.762 -0.099 0.000 1.649 93 H HN 0.131 nan 8.280 nan 0.000 0.532 94 c N 4.383 122.551 118.600 -0.721 0.000 2.573 94 c HA 0.159 4.729 4.570 0.000 0.000 0.369 94 c C 0.043 173.923 174.090 -0.350 0.000 1.205 94 c CA -0.037 55.973 56.329 -0.533 0.000 1.535 94 c CB -2.229 39.917 42.510 -0.606 0.000 2.159 94 c HN 0.688 nan 8.230 nan 0.000 0.558 95 E N 1.682 121.704 120.200 -0.296 0.000 2.248 95 E HA 0.612 4.962 4.350 0.000 0.000 0.272 95 E C 0.074 176.732 176.600 0.098 0.000 1.008 95 E CA -0.039 56.304 56.400 -0.096 0.000 0.856 95 E CB 1.036 30.633 29.700 -0.172 0.000 1.120 95 E HN 0.758 nan 8.360 nan 0.000 0.397 96 A N 1.415 124.400 122.820 0.274 0.000 2.340 96 A HA 0.256 4.576 4.320 0.000 0.000 0.268 96 A C -0.255 177.376 177.584 0.078 0.000 1.100 96 A CA -0.625 51.440 52.037 0.046 0.000 0.803 96 A CB 0.282 19.141 19.000 -0.235 0.000 1.043 96 A HN 0.780 nan 8.150 nan 0.000 0.488 97 c N 2.606 121.123 118.600 -0.139 0.000 2.633 97 c HA 0.355 4.925 4.570 0.000 0.000 0.415 97 c C 1.470 175.418 174.090 -0.237 0.000 1.393 97 c CA -0.073 56.131 56.329 -0.208 0.000 1.700 97 c CB -1.472 40.785 42.510 -0.421 0.000 2.541 97 c HN 0.902 nan 8.230 nan 0.000 0.603 98 S N 3.310 118.923 115.700 -0.144 0.000 2.562 98 S HA 0.388 4.858 4.470 0.000 0.000 0.281 98 S C -0.053 174.492 174.600 -0.092 0.000 1.333 98 S CA -0.665 57.477 58.200 -0.096 0.000 1.052 98 S CB 0.778 63.944 63.200 -0.055 0.000 0.884 98 S HN 1.136 nan 8.310 nan 0.000 0.506 99 V N 0.646 120.532 119.914 -0.046 0.000 2.904 99 V HA 0.509 4.629 4.120 0.000 0.000 0.305 99 V C -0.017 176.090 176.094 0.021 0.000 1.067 99 V CA -1.002 61.312 62.300 0.023 0.000 1.044 99 V CB 0.661 32.525 31.823 0.069 0.000 1.050 99 V HN 1.056 nan 8.190 nan 0.000 0.475 100 c N 4.925 123.546 118.600 0.036 0.000 2.227 100 c HA 0.464 5.034 4.570 0.000 0.000 0.333 100 c C 0.541 174.645 174.090 0.025 0.000 1.145 100 c CA -0.713 55.627 56.329 0.018 0.000 1.643 100 c CB -1.681 40.833 42.510 0.006 0.000 2.185 100 c HN 0.930 nan 8.230 nan 0.000 0.497 101 E N 1.525 121.739 120.200 0.024 0.000 2.409 101 E HA 0.133 4.483 4.350 0.000 0.000 0.257 101 E C 0.421 177.049 176.600 0.047 0.000 1.150 101 E CA -0.108 56.310 56.400 0.030 0.000 0.942 101 E CB 0.575 30.287 29.700 0.020 0.000 0.979 101 E HN 0.418 nan 8.360 nan 0.000 0.447 102 V N 0.814 120.763 119.914 0.059 0.000 3.239 102 V HA -0.012 4.109 4.120 0.000 0.000 0.297 102 V C 1.703 177.875 176.094 0.130 0.000 1.206 102 V CA 1.750 64.112 62.300 0.104 0.000 1.325 102 V CB -0.077 31.808 31.823 0.103 0.000 0.981 102 V HN 1.016 nan 8.190 nan 0.000 0.513 103 G N 2.555 111.481 108.800 0.211 0.000 2.186 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 103 G C 0.252 175.224 174.900 0.121 0.000 0.982 103 G CA 0.630 45.863 45.100 0.222 0.000 0.670 103 G HN 1.151 nan 8.290 nan 0.000 0.533 104 S N -1.541 114.207 115.700 0.080 0.000 2.556 104 S HA 0.797 5.267 4.470 0.000 0.000 0.271 104 S C 0.177 174.781 174.600 0.006 0.000 1.135 104 S CA 0.536 58.757 58.200 0.035 0.000 0.858 104 S CB 1.680 64.897 63.200 0.029 0.000 1.114 104 S HN 1.495 nan 8.310 nan 0.000 0.468 105 G N 1.132 109.918 108.800 -0.022 0.000 2.816 105 G HA2 0.627 4.587 3.960 0.000 0.000 0.288 105 G HA3 0.627 4.587 3.960 0.000 0.000 0.288 105 G C -1.475 173.390 174.900 -0.057 0.000 1.334 105 G CA -0.661 44.410 45.100 -0.049 0.000 0.978 105 G HN 0.626 nan 8.290 nan 0.000 0.493 106 L N 0.140 121.321 121.223 -0.071 0.000 2.397 106 L HA 0.577 4.917 4.340 0.000 0.000 0.271 106 L C 0.476 177.263 176.870 -0.139 0.000 1.148 106 L CA 0.268 55.061 54.840 -0.078 0.000 0.825 106 L CB 1.491 43.510 42.059 -0.066 0.000 1.117 106 L HN 0.266 nan 8.230 nan 0.000 0.456 107 V N 3.557 123.363 119.914 -0.180 0.000 3.278 107 V HA 0.293 4.413 4.120 0.000 0.000 0.215 107 V C -0.102 175.660 176.094 -0.553 0.000 1.287 107 V CA 0.155 62.216 62.300 -0.398 0.000 1.302 107 V CB 0.207 31.751 31.823 -0.466 0.000 1.228 107 V HN 0.560 nan 8.190 nan 0.000 0.523 108 F N -0.068 119.866 119.950 -0.026 0.000 2.522 108 F HA 0.662 5.190 4.527 0.000 0.000 0.324 108 F C 0.570 176.352 175.800 -0.029 0.000 1.077 108 F CA -0.412 57.573 58.000 -0.025 0.000 0.944 108 F CB 1.757 40.740 39.000 -0.028 0.000 1.175 108 F HN -0.079 nan 8.300 nan 0.000 0.468 109 S N 0.227 116.017 115.700 0.150 0.000 2.652 109 S HA 0.203 4.673 4.470 0.000 0.000 0.267 109 S C -0.518 174.110 174.600 0.047 0.000 1.201 109 S CA -0.531 57.716 58.200 0.078 0.000 0.996 109 S CB 0.809 64.052 63.200 0.071 0.000 1.054 109 S HN 0.769 nan 8.310 nan 0.000 0.561 110 c N 2.942 121.551 118.600 0.016 0.000 2.218 110 c HA 0.475 5.046 4.570 0.000 0.000 0.353 110 c C 0.412 174.508 174.090 0.010 0.000 1.070 110 c CA -0.499 55.805 56.329 -0.041 0.000 1.497 110 c CB -2.048 40.402 42.510 -0.101 0.000 1.951 110 c HN 0.815 nan 8.230 nan 0.000 0.493 111 Q N 1.867 121.682 119.800 0.024 0.000 2.247 111 Q HA 0.164 4.504 4.340 0.000 0.000 0.184 111 Q C 1.634 177.687 176.000 0.089 0.000 1.067 111 Q CA 0.015 55.850 55.803 0.054 0.000 1.115 111 Q CB 0.648 29.409 28.738 0.038 0.000 1.147 111 Q HN 0.746 nan 8.270 nan 0.000 0.599 112 D N 0.436 120.884 120.400 0.080 0.000 2.116 112 D HA -0.234 4.406 4.640 0.000 0.000 0.193 112 D C 0.709 177.080 176.300 0.118 0.000 0.998 112 D CA 1.933 55.986 54.000 0.087 0.000 0.836 112 D CB -0.048 40.783 40.800 0.052 0.000 0.951 112 D HN 0.474 nan 8.370 nan 0.000 0.449 113 K N -0.980 119.485 120.400 0.107 0.000 2.373 113 K HA 0.203 4.523 4.320 0.000 0.000 0.200 113 K C 0.450 177.150 176.600 0.167 0.000 1.054 113 K CA -0.230 56.135 56.287 0.130 0.000 1.065 113 K CB 0.224 32.763 32.500 0.065 0.000 0.886 113 K HN 0.076 nan 8.250 nan 0.000 0.546 114 Q N 1.649 121.504 119.800 0.090 0.000 2.348 114 Q HA 0.327 4.667 4.340 0.000 0.000 0.265 114 Q C -1.122 174.741 176.000 -0.228 0.000 0.998 114 Q CA -0.576 55.205 55.803 -0.037 0.000 0.831 114 Q CB 1.069 29.781 28.738 -0.043 0.000 1.251 114 Q HN 0.190 nan 8.270 nan 0.000 0.456 115 N N 1.894 120.257 118.700 -0.562 0.000 2.453 115 N HA 0.116 4.857 4.740 0.000 0.000 0.253 115 N C -0.754 174.545 175.510 -0.350 0.000 1.252 115 N CA 0.151 52.673 53.050 -0.880 0.000 0.917 115 N CB 0.727 38.522 38.487 -1.153 0.000 1.117 115 N HN 0.646 nan 8.380 nan 0.000 0.442 116 T N 1.044 115.432 114.554 -0.276 0.000 2.897 116 T HA 0.018 4.368 4.350 0.000 0.000 0.304 116 T C -0.242 174.420 174.700 -0.064 0.000 1.051 116 T CA 0.184 62.218 62.100 -0.109 0.000 1.132 116 T CB 0.003 68.822 68.868 -0.082 0.000 1.066 116 T HN 0.219 nan 8.240 nan 0.000 0.518 117 V N 3.943 123.866 119.914 0.014 0.000 2.349 117 V HA 0.259 4.379 4.120 0.000 0.000 0.284 117 V C 0.427 176.522 176.094 0.003 0.000 1.014 117 V CA -0.857 61.472 62.300 0.049 0.000 0.826 117 V CB 0.770 32.722 31.823 0.216 0.000 1.009 117 V HN 1.112 nan 8.190 nan 0.000 0.431 118 c N 3.266 121.859 118.600 -0.010 0.000 2.464 118 c HA 0.776 5.346 4.570 0.000 0.000 0.398 118 c C 0.260 174.332 174.090 -0.030 0.000 1.451 118 c CA -0.532 55.781 56.329 -0.027 0.000 1.986 118 c CB 1.282 43.783 42.510 -0.014 0.000 2.004 118 c HN 0.920 nan 8.230 nan 0.000 0.530 119 E N 0.477 120.656 120.200 -0.035 0.000 2.352 119 E HA 0.297 4.648 4.350 0.000 0.000 0.280 119 E C -1.573 175.019 176.600 -0.014 0.000 0.930 119 E CA -0.272 56.110 56.400 -0.030 0.000 0.765 119 E CB 1.570 31.234 29.700 -0.059 0.000 1.219 119 E HN 0.684 nan 8.360 nan 0.000 0.434 120 E N 2.888 123.088 120.200 0.001 0.000 2.328 120 E HA 0.080 4.431 4.350 0.000 0.000 0.265 120 E C -0.996 175.610 176.600 0.011 0.000 1.057 120 E CA -0.141 56.270 56.400 0.018 0.000 0.916 120 E CB 0.045 29.761 29.700 0.027 0.000 0.993 120 E HN 0.475 nan 8.360 nan 0.000 0.446 121 c N 9.286 127.897 118.600 0.018 0.000 2.250 121 c HA 0.032 4.602 4.570 0.000 0.000 0.405 121 c C -1.524 172.571 174.090 0.009 0.000 1.516 121 c CA -0.936 55.397 56.329 0.007 0.000 1.412 121 c CB -1.412 41.116 42.510 0.030 0.000 2.534 121 c HN 0.713 nan 8.230 nan 0.000 0.621 122 P HA 0.059 nan 4.420 nan 0.000 0.282 122 P C -0.173 177.123 177.300 -0.007 0.000 1.286 122 P CA -0.078 63.018 63.100 -0.007 0.000 0.777 122 P CB 0.420 32.110 31.700 -0.017 0.000 1.184 123 E N -0.361 119.834 120.200 -0.008 0.000 2.585 123 E HA 0.217 4.567 4.350 0.000 0.000 0.252 123 E C 1.209 177.801 176.600 -0.013 0.000 0.981 123 E CA 1.635 58.027 56.400 -0.012 0.000 0.943 123 E CB -1.301 28.392 29.700 -0.012 0.000 0.923 123 E HN 0.737 nan 8.360 nan 0.000 0.486 124 G N 2.905 111.697 108.800 -0.013 0.000 2.157 124 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 124 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 124 G C 0.357 175.269 174.900 0.021 0.000 0.982 124 G CA 0.371 45.469 45.100 -0.003 0.000 0.650 124 G HN 0.861 nan 8.290 nan 0.000 0.527 125 T N -1.680 112.887 114.554 0.022 0.000 2.883 125 T HA 0.849 5.199 4.350 0.000 0.000 0.284 125 T C -0.490 174.273 174.700 0.105 0.000 1.041 125 T CA -0.317 61.791 62.100 0.013 0.000 1.007 125 T CB 2.585 71.418 68.868 -0.060 0.000 1.220 125 T HN 1.644 nan 8.240 nan 0.000 0.552 126 Y N -2.260 118.016 120.300 -0.040 0.000 2.677 126 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 126 Y C -1.128 174.775 175.900 0.005 0.000 1.196 126 Y CA -1.192 56.891 58.100 -0.028 0.000 1.059 126 Y CB 1.261 39.682 38.460 -0.065 0.000 1.315 126 Y HN 0.756 nan 8.280 nan 0.000 0.455 127 S N 1.628 117.452 115.700 0.206 0.000 2.566 127 S HA 0.284 4.754 4.470 0.000 0.000 0.324 127 S C -0.132 174.622 174.600 0.257 0.000 1.081 127 S CA -0.508 57.764 58.200 0.121 0.000 1.105 127 S CB 0.622 63.868 63.200 0.076 0.000 0.981 127 S HN 0.801 nan 8.310 nan 0.000 0.464 128 D N 3.619 124.162 120.400 0.238 0.000 2.087 128 D HA -0.013 4.628 4.640 0.000 0.000 0.192 128 D C 0.510 176.896 176.300 0.143 0.000 0.993 128 D CA 1.737 55.871 54.000 0.224 0.000 0.828 128 D CB 0.318 41.221 40.800 0.170 0.000 0.968 128 D HN 0.702 nan 8.370 nan 0.000 0.448 129 E N -1.874 118.383 120.200 0.095 0.000 2.447 129 E HA 0.701 5.051 4.350 0.000 0.000 0.258 129 E C -1.103 175.529 176.600 0.053 0.000 0.916 129 E CA -0.916 55.525 56.400 0.068 0.000 0.846 129 E CB 1.694 31.424 29.700 0.049 0.000 1.517 129 E HN -0.023 nan 8.360 nan 0.000 0.418 130 A N 1.484 124.331 122.820 0.044 0.000 2.285 130 A HA 0.713 5.034 4.320 0.000 0.000 0.310 130 A C -1.111 176.503 177.584 0.050 0.000 1.266 130 A CA -0.506 51.556 52.037 0.041 0.000 0.832 130 A CB -0.570 18.452 19.000 0.036 0.000 1.163 130 A HN 0.608 nan 8.150 nan 0.000 0.499 131 N N 0.062 118.795 118.700 0.054 0.000 3.106 131 N HA 0.324 5.064 4.740 0.000 0.000 0.253 131 N C -0.373 175.200 175.510 0.105 0.000 1.506 131 N CA -0.761 52.344 53.050 0.091 0.000 0.876 131 N CB 0.474 38.952 38.487 -0.016 0.000 1.452 131 N HN 0.424 nan 8.380 nan 0.000 0.542 132 H N -0.693 118.353 119.070 -0.040 0.000 2.524 132 H HA 0.389 4.946 4.556 0.000 0.000 0.299 132 H C 0.489 175.797 175.328 -0.033 0.000 1.074 132 H CA -0.106 55.909 56.048 -0.055 0.000 1.115 132 H CB -0.608 29.094 29.762 -0.099 0.000 1.522 132 H HN 0.457 nan 8.280 nan 0.000 0.543 133 V N -2.489 117.313 119.914 -0.188 0.000 3.058 133 V HA 0.232 4.352 4.120 0.000 0.000 0.233 133 V C -0.056 175.988 176.094 -0.082 0.000 1.255 133 V CA 0.044 62.257 62.300 -0.145 0.000 1.267 133 V CB 0.633 32.352 31.823 -0.173 0.000 1.049 133 V HN -0.015 nan 8.190 nan 0.000 0.486 134 D N 3.546 123.903 120.400 -0.073 0.000 2.304 134 D HA 0.561 5.201 4.640 0.000 0.000 0.247 134 D C -2.426 173.830 176.300 -0.074 0.000 1.089 134 D CA -1.446 52.514 54.000 -0.068 0.000 0.910 134 D CB 1.456 42.221 40.800 -0.058 0.000 1.199 134 D HN 0.382 nan 8.370 nan 0.000 0.426 135 P HA 0.334 nan 4.420 nan 0.000 0.317 135 P C -0.597 176.621 177.300 -0.136 0.000 1.301 135 P CA -0.672 62.364 63.100 -0.106 0.000 0.799 135 P CB 0.917 32.551 31.700 -0.111 0.000 1.344 136 c N 0.278 118.793 118.600 -0.142 0.000 2.585 136 c HA 0.366 4.936 4.570 0.000 0.000 0.406 136 c C 0.848 174.789 174.090 -0.248 0.000 1.312 136 c CA -0.146 56.070 56.329 -0.189 0.000 1.924 136 c CB -1.684 40.746 42.510 -0.132 0.000 2.578 136 c HN 0.247 nan 8.230 nan 0.000 0.580 137 L N 6.383 127.344 121.223 -0.437 0.000 2.344 137 L HA 0.489 4.829 4.340 0.000 0.000 0.272 137 L C -1.927 174.740 176.870 -0.337 0.000 1.035 137 L CA -1.607 52.985 54.840 -0.412 0.000 0.807 137 L CB 1.301 43.048 42.059 -0.520 0.000 1.237 137 L HN 0.384 nan 8.230 nan 0.000 0.442 138 P HA 0.102 nan 4.420 nan 0.000 0.275 138 P C -0.922 176.447 177.300 0.115 0.000 1.228 138 P CA -0.501 62.592 63.100 -0.013 0.000 0.786 138 P CB 0.899 32.590 31.700 -0.015 0.000 0.927 139 c N 1.747 120.429 118.600 0.138 0.000 2.463 139 c HA 0.272 4.842 4.570 0.000 0.000 0.380 139 c C 1.201 175.333 174.090 0.069 0.000 1.264 139 c CA -0.009 56.417 56.329 0.162 0.000 2.161 139 c CB -0.188 42.366 42.510 0.073 0.000 2.515 139 c HN 0.570 nan 8.230 nan 0.000 0.565 140 T N 1.940 116.521 114.554 0.047 0.000 2.856 140 T HA 0.200 4.550 4.350 0.000 0.000 0.329 140 T C 0.992 175.686 174.700 -0.009 0.000 1.094 140 T CA 0.047 62.154 62.100 0.011 0.000 1.112 140 T CB 0.294 69.156 68.868 -0.010 0.000 1.009 140 T HN 0.796 nan 8.240 nan 0.000 0.550 141 V N -2.172 117.735 119.914 -0.012 0.000 3.253 141 V HA 0.266 4.387 4.120 0.000 0.000 0.320 141 V C 1.211 177.289 176.094 -0.027 0.000 1.442 141 V CA -0.860 61.428 62.300 -0.021 0.000 1.097 141 V CB -1.758 30.055 31.823 -0.017 0.000 1.008 141 V HN 1.149 nan 8.190 nan 0.000 0.463 142 c N 0.398 118.982 118.600 -0.026 0.000 0.168 142 c HA -0.233 4.338 4.570 0.000 0.000 0.017 142 c C 0.583 174.651 174.090 -0.038 0.000 0.171 142 c CA 1.126 57.436 56.329 -0.031 0.000 0.499 142 c CB -1.617 40.871 42.510 -0.037 0.000 3.212 142 c HN 0.887 nan 8.230 nan 0.000 1.118 143 E N -0.726 119.442 120.200 -0.054 0.000 2.388 143 E HA 0.196 4.546 4.350 0.000 0.000 0.281 143 E C -0.673 175.882 176.600 -0.075 0.000 1.046 143 E CA -0.627 55.734 56.400 -0.065 0.000 0.825 143 E CB 1.059 30.707 29.700 -0.088 0.000 1.243 143 E HN 0.573 nan 8.360 nan 0.000 0.438 144 D N 0.460 120.822 120.400 -0.064 0.000 2.393 144 D HA -0.102 4.538 4.640 0.000 0.000 0.220 144 D C 0.964 177.213 176.300 -0.084 0.000 0.974 144 D CA 1.421 55.385 54.000 -0.061 0.000 0.931 144 D CB 0.321 41.093 40.800 -0.046 0.000 0.889 144 D HN 0.283 nan 8.370 nan 0.000 0.512 145 T N -0.113 114.360 114.554 -0.136 0.000 3.053 145 T HA 0.025 4.375 4.350 0.000 0.000 0.236 145 T C 0.501 175.022 174.700 -0.298 0.000 0.996 145 T CA -0.195 61.768 62.100 -0.228 0.000 1.185 145 T CB 0.398 69.064 68.868 -0.337 0.000 0.892 145 T HN 0.086 nan 8.240 nan 0.000 0.432 146 E N 2.375 122.390 120.200 -0.307 0.000 2.465 146 E HA 0.115 4.465 4.350 0.000 0.000 0.260 146 E C 0.062 176.617 176.600 -0.076 0.000 0.980 146 E CA -0.051 56.231 56.400 -0.197 0.000 0.927 146 E CB 0.799 30.444 29.700 -0.093 0.000 0.934 146 E HN 0.192 nan 8.360 nan 0.000 0.459 147 R N 2.632 123.125 120.500 -0.012 0.000 2.594 147 R HA -0.021 4.320 4.340 0.000 0.000 0.272 147 R C -0.209 176.085 176.300 -0.009 0.000 1.074 147 R CA -0.018 56.081 56.100 -0.003 0.000 1.105 147 R CB 0.660 30.972 30.300 0.021 0.000 1.008 147 R HN 0.490 nan 8.270 nan 0.000 0.472 148 Q N 4.549 124.338 119.800 -0.017 0.000 2.325 148 Q HA 0.160 4.500 4.340 0.000 0.000 0.262 148 Q C -0.181 175.805 176.000 -0.022 0.000 0.968 148 Q CA -0.308 55.480 55.803 -0.025 0.000 0.877 148 Q CB 1.587 30.306 28.738 -0.032 0.000 1.253 148 Q HN 0.794 nan 8.270 nan 0.000 0.448 149 L N 2.559 123.766 121.223 -0.025 0.000 2.416 149 L HA 0.318 4.658 4.340 0.000 0.000 0.188 149 L C 1.105 177.956 176.870 -0.031 0.000 1.145 149 L CA 0.151 54.978 54.840 -0.022 0.000 0.826 149 L CB -0.004 42.044 42.059 -0.018 0.000 1.064 149 L HN 0.473 nan 8.230 nan 0.000 0.490 150 R N 1.740 122.214 120.500 -0.044 0.000 2.312 150 R HA 0.190 4.530 4.340 0.000 0.000 0.311 150 R C -0.441 175.808 176.300 -0.086 0.000 1.004 150 R CA -0.402 55.662 56.100 -0.060 0.000 0.902 150 R CB 1.113 31.372 30.300 -0.068 0.000 1.073 150 R HN 0.269 nan 8.270 nan 0.000 0.457 151 E N 3.093 123.236 120.200 -0.094 0.000 2.312 151 E HA 0.136 4.486 4.350 0.000 0.000 0.259 151 E C -0.921 175.573 176.600 -0.177 0.000 1.122 151 E CA -0.961 55.371 56.400 -0.113 0.000 0.922 151 E CB 1.137 30.781 29.700 -0.094 0.000 1.109 151 E HN 0.494 nan 8.360 nan 0.000 0.442 152 c N 2.649 121.141 118.600 -0.180 0.000 2.499 152 c HA 0.412 4.982 4.570 0.000 0.000 0.386 152 c C 0.092 173.993 174.090 -0.316 0.000 1.293 152 c CA 0.085 56.270 56.329 -0.240 0.000 1.884 152 c CB -1.035 41.380 42.510 -0.159 0.000 2.509 152 c HN 0.706 nan 8.230 nan 0.000 0.566 153 T N 4.010 118.256 114.554 -0.513 0.000 2.918 153 T HA 0.443 4.794 4.350 0.000 0.000 0.286 153 T C -1.972 172.345 174.700 -0.638 0.000 1.026 153 T CA -1.641 59.963 62.100 -0.827 0.000 1.031 153 T CB 1.513 69.312 68.868 -1.782 0.000 1.046 153 T HN 0.356 nan 8.240 nan 0.000 0.479 154 P HA -0.038 nan 4.420 nan 0.000 0.225 154 P C 0.168 177.544 177.300 0.127 0.000 1.141 154 P CA 1.001 64.070 63.100 -0.052 0.000 0.774 154 P CB -0.232 31.538 31.700 0.116 0.000 0.760 155 W N -3.490 117.858 121.300 0.080 0.000 2.413 155 W HA 0.687 5.348 4.660 0.000 0.000 0.288 155 W C -0.410 176.150 176.519 0.068 0.000 0.958 155 W CA -0.023 57.374 57.345 0.087 0.000 1.333 155 W CB 0.054 29.539 29.460 0.042 0.000 1.002 155 W HN -0.186 nan 8.180 nan 0.000 0.562 156 A N 1.266 123.899 122.820 -0.312 0.000 2.520 156 A HA 0.463 4.784 4.320 0.000 0.000 0.298 156 A C -1.328 175.841 177.584 -0.691 0.000 1.051 156 A CA -0.475 51.355 52.037 -0.345 0.000 0.690 156 A CB 1.129 20.055 19.000 -0.123 0.000 1.281 156 A HN 0.026 nan 8.150 nan 0.000 0.402 157 D N 1.275 120.991 120.400 -1.140 0.000 2.364 157 D HA 0.449 5.090 4.640 0.000 0.000 0.236 157 D C 0.838 176.862 176.300 -0.459 0.000 1.221 157 D CA 1.078 54.449 54.000 -1.049 0.000 0.891 157 D CB 0.995 41.249 40.800 -0.909 0.000 1.190 157 D HN 0.858 nan 8.370 nan 0.000 0.449 158 A N 1.782 124.426 122.820 -0.293 0.000 2.296 158 A HA 0.423 4.743 4.320 0.000 0.000 0.264 158 A C -0.081 177.425 177.584 -0.131 0.000 1.097 158 A CA -0.183 51.747 52.037 -0.179 0.000 0.811 158 A CB 0.374 19.300 19.000 -0.123 0.000 1.072 158 A HN 0.622 nan 8.150 nan 0.000 0.495 159 E N -1.031 119.115 120.200 -0.091 0.000 2.272 159 E HA 0.539 4.889 4.350 0.000 0.000 0.269 159 E C -1.370 175.207 176.600 -0.039 0.000 0.877 159 E CA -0.574 55.790 56.400 -0.060 0.000 0.755 159 E CB 1.873 31.541 29.700 -0.053 0.000 1.192 159 E HN 0.825 nan 8.360 nan 0.000 0.422 160 c N 0.988 119.573 118.600 -0.024 0.000 3.332 160 c HA 0.825 5.395 4.570 0.000 0.000 0.329 160 c C -0.787 173.309 174.090 0.010 0.000 1.434 160 c CA -0.974 55.350 56.329 -0.009 0.000 1.314 160 c CB 1.496 43.999 42.510 -0.013 0.000 1.664 160 c HN 0.984 nan 8.230 nan 0.000 0.457 161 E N -0.357 119.861 120.200 0.030 0.000 2.401 161 E HA 0.679 5.029 4.350 0.000 0.000 0.280 161 E C -1.466 175.209 176.600 0.125 0.000 1.039 161 E CA -0.126 56.309 56.400 0.058 0.000 0.814 161 E CB 1.338 31.058 29.700 0.034 0.000 1.275 161 E HN 0.924 nan 8.360 nan 0.000 0.448 162 H N 0.428 119.507 119.070 0.015 0.000 3.471 162 H HA 0.420 4.977 4.556 0.000 0.000 0.318 162 H C -0.516 174.844 175.328 0.055 0.000 1.676 162 H CA -0.320 55.750 56.048 0.037 0.000 1.293 162 H CB 0.379 30.170 29.762 0.048 0.000 1.738 162 H HN 0.621 nan 8.280 nan 0.000 0.690 163 H N 0.000 118.670 119.070 -0.666 0.000 2.539 163 H HA 0.000 4.556 4.556 0.000 0.000 0.296 163 H CA 0.000 55.759 56.048 -0.482 0.000 1.023 163 H CB 0.000 29.344 29.762 -0.697 0.000 1.292 163 H HN 0.000 nan 8.280 nan 0.000 0.496