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 2dwm_1_D DATA FIRST_RESID 2 DATA SEQUENCE PVAHVALPVP LPRTFDYLLP EGMTVKAGCR VRVPFGKQQE RIGIVVSVSD DATA SEQUENCE ASELPLNELK AVVEVLDSEP VFTHSVWRLL LWAADYYHHP IGDVLFHALP DATA SEQUENCE ILL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.262 177.300 -0.063 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 3 V N -1.261 118.589 119.914 -0.107 0.000 2.656 3 V HA 0.984 5.109 4.120 0.008 0.000 0.307 3 V C -0.063 175.823 176.094 -0.347 0.000 1.051 3 V CA -0.870 61.322 62.300 -0.180 0.000 0.893 3 V CB 2.029 33.756 31.823 -0.160 0.000 0.999 3 V HN 0.566 nan 8.190 nan 0.000 0.426 4 A N 3.997 126.650 122.820 -0.279 0.000 2.249 4 A HA 0.629 4.953 4.320 0.008 0.000 0.314 4 A C -0.070 177.352 177.584 -0.271 0.000 1.290 4 A CA -0.541 51.335 52.037 -0.268 0.000 0.893 4 A CB -0.104 18.827 19.000 -0.116 0.000 1.165 4 A HN 0.963 nan 8.150 nan 0.000 0.530 5 H N 2.603 121.679 119.070 0.010 0.000 3.015 5 H HA 0.246 4.807 4.556 0.008 0.000 0.268 5 H C -0.355 174.980 175.328 0.012 0.000 1.113 5 H CA 0.125 56.182 56.048 0.014 0.000 1.479 5 H CB 0.212 29.985 29.762 0.019 0.000 1.493 5 H HN 0.304 nan 8.280 nan 0.000 0.486 6 V N 2.662 122.627 119.914 0.085 0.000 2.427 6 V HA 0.459 4.583 4.120 0.008 0.000 0.286 6 V C 0.683 176.805 176.094 0.047 0.000 1.034 6 V CA -0.992 61.337 62.300 0.050 0.000 0.893 6 V CB 1.413 33.247 31.823 0.019 0.000 0.982 6 V HN 0.851 nan 8.190 nan 0.000 0.452 7 A N 5.803 128.645 122.820 0.037 0.000 2.310 7 A HA 0.894 5.219 4.320 0.008 0.000 0.299 7 A C -0.725 176.868 177.584 0.015 0.000 1.147 7 A CA -0.397 51.657 52.037 0.028 0.000 0.818 7 A CB 0.506 19.521 19.000 0.025 0.000 1.096 7 A HN 0.789 nan 8.150 nan 0.000 0.495 8 L N 2.549 123.778 121.223 0.010 0.000 2.370 8 L HA 0.491 4.836 4.340 0.008 0.000 0.266 8 L C -1.948 174.921 176.870 -0.001 0.000 1.002 8 L CA -1.647 53.194 54.840 0.001 0.000 0.818 8 L CB 2.438 44.494 42.059 -0.004 0.000 1.325 8 L HN 0.572 nan 8.230 nan 0.000 0.418 9 P HA 0.045 nan 4.420 nan 0.000 0.235 9 P C -0.209 177.088 177.300 -0.006 0.000 1.765 9 P CA 0.085 63.183 63.100 -0.004 0.000 1.034 9 P CB 0.403 32.100 31.700 -0.005 0.000 1.984 10 V N 3.505 123.414 119.914 -0.008 0.000 2.811 10 V HA 0.165 4.289 4.120 0.008 0.000 0.302 10 V C -1.604 174.480 176.094 -0.016 0.000 1.063 10 V CA -1.285 61.006 62.300 -0.016 0.000 1.088 10 V CB -0.148 31.660 31.823 -0.025 0.000 0.982 10 V HN 0.300 nan 8.190 nan 0.000 0.485 11 P HA 0.039 nan 4.420 nan 0.000 0.270 11 P C 0.595 177.877 177.300 -0.030 0.000 1.221 11 P CA -0.326 62.759 63.100 -0.025 0.000 0.788 11 P CB 0.289 31.973 31.700 -0.026 0.000 0.904 12 L N 2.852 124.050 121.223 -0.041 0.000 2.021 12 L HA -0.120 4.225 4.340 0.008 0.000 0.241 12 L C -1.318 175.524 176.870 -0.046 0.000 1.101 12 L CA 2.184 56.988 54.840 -0.061 0.000 0.830 12 L CB -2.453 39.563 42.059 -0.071 0.000 0.924 12 L HN 0.449 nan 8.230 nan 0.000 0.444 13 P HA 0.127 nan 4.420 nan 0.000 0.273 13 P C -0.979 176.314 177.300 -0.012 0.000 1.531 13 P CA -0.459 62.635 63.100 -0.011 0.000 1.027 13 P CB 0.440 32.142 31.700 0.002 0.000 1.387 14 R N 2.911 123.398 120.500 -0.022 0.000 2.357 14 R HA 0.253 4.598 4.340 0.008 0.000 0.330 14 R C -0.649 175.588 176.300 -0.105 0.000 1.102 14 R CA 0.584 56.635 56.100 -0.082 0.000 0.974 14 R CB -0.618 29.637 30.300 -0.075 0.000 1.002 14 R HN 0.357 nan 8.270 nan 0.000 0.463 15 T N 3.361 117.827 114.554 -0.147 0.000 2.907 15 T HA 0.610 4.965 4.350 0.008 0.000 0.290 15 T C -1.181 173.349 174.700 -0.284 0.000 1.066 15 T CA -0.519 61.542 62.100 -0.065 0.000 1.012 15 T CB 0.581 69.525 68.868 0.126 0.000 1.184 15 T HN 0.322 nan 8.240 nan 0.000 0.522 16 F N 2.287 122.306 119.950 0.115 0.000 2.411 16 F HA 0.412 4.943 4.527 0.007 0.000 0.352 16 F C 0.314 176.086 175.800 -0.046 0.000 1.123 16 F CA -1.187 56.828 58.000 0.024 0.000 1.044 16 F CB 0.913 39.969 39.000 0.094 0.000 1.135 16 F HN 0.351 nan 8.300 nan 0.000 0.461 17 D N 2.913 123.284 120.400 -0.049 0.000 2.308 17 D HA 0.227 4.872 4.640 0.008 0.000 0.251 17 D C -0.847 175.294 176.300 -0.265 0.000 1.127 17 D CA 0.267 54.235 54.000 -0.054 0.000 0.876 17 D CB 0.724 41.501 40.800 -0.038 0.000 1.176 17 D HN 0.363 nan 8.370 nan 0.000 0.446 18 Y N 0.210 120.575 120.300 0.108 0.000 2.477 18 Y HA 0.349 4.904 4.550 0.008 0.000 0.347 18 Y C 0.005 175.945 175.900 0.066 0.000 0.981 18 Y CA -1.110 57.043 58.100 0.089 0.000 1.033 18 Y CB 1.864 40.383 38.460 0.098 0.000 1.245 18 Y HN 0.215 nan 8.280 nan 0.000 0.455 19 L N 3.486 124.828 121.223 0.199 0.000 2.350 19 L HA 0.466 4.811 4.340 0.008 0.000 0.275 19 L C -1.184 175.758 176.870 0.120 0.000 1.099 19 L CA -0.862 54.053 54.840 0.125 0.000 0.808 19 L CB 0.557 42.666 42.059 0.083 0.000 1.149 19 L HN 0.561 nan 8.230 nan 0.000 0.442 20 L N 7.479 128.755 121.223 0.089 0.000 2.268 20 L HA 0.454 4.799 4.340 0.008 0.000 0.289 20 L C -1.918 174.982 176.870 0.050 0.000 1.064 20 L CA -1.508 53.372 54.840 0.068 0.000 0.824 20 L CB 0.334 42.428 42.059 0.058 0.000 1.202 20 L HN 0.508 nan 8.230 nan 0.000 0.433 21 P HA -0.083 nan 4.420 nan 0.000 0.271 21 P C -0.554 176.762 177.300 0.027 0.000 1.228 21 P CA -0.124 62.996 63.100 0.034 0.000 0.797 21 P CB 0.417 32.135 31.700 0.030 0.000 0.914 22 E N 0.325 120.539 120.200 0.022 0.000 2.351 22 E HA 0.246 4.600 4.350 0.008 0.000 0.266 22 E C 1.082 177.691 176.600 0.014 0.000 1.031 22 E CA 0.943 57.353 56.400 0.018 0.000 0.911 22 E CB -0.689 29.020 29.700 0.015 0.000 0.986 22 E HN 0.682 nan 8.360 nan 0.000 0.446 23 G N 4.020 112.828 108.800 0.013 0.000 2.213 23 G HA2 -0.314 3.650 3.960 0.008 0.000 0.236 23 G HA3 -0.314 3.650 3.960 0.008 0.000 0.236 23 G C 0.285 175.190 174.900 0.009 0.000 0.991 23 G CA 0.101 45.207 45.100 0.010 0.000 0.629 23 G HN 0.557 nan 8.290 nan 0.000 0.517 24 M N 2.112 121.720 119.600 0.013 0.000 2.146 24 M HA 0.523 5.008 4.480 0.008 0.000 0.352 24 M C -0.030 176.278 176.300 0.013 0.000 1.343 24 M CA 0.345 55.652 55.300 0.012 0.000 1.115 24 M CB 0.980 33.591 32.600 0.017 0.000 1.657 24 M HN 0.158 nan 8.290 nan 0.000 0.471 25 T N 5.219 119.777 114.554 0.007 0.000 2.848 25 T HA 0.713 5.068 4.350 0.008 0.000 0.285 25 T C -1.161 173.539 174.700 0.001 0.000 0.995 25 T CA -0.648 61.456 62.100 0.006 0.000 0.970 25 T CB 0.816 69.685 68.868 0.002 0.000 0.976 25 T HN 0.598 nan 8.240 nan 0.000 0.441 26 V N 2.284 122.200 119.914 0.004 0.000 3.078 26 V HA 0.808 4.933 4.120 0.008 0.000 0.311 26 V C -0.780 175.307 176.094 -0.012 0.000 1.138 26 V CA -1.139 61.158 62.300 -0.005 0.000 1.007 26 V CB 2.005 33.831 31.823 0.005 0.000 1.045 26 V HN 0.951 nan 8.190 nan 0.000 0.432 27 K N 1.825 122.204 120.400 -0.035 0.000 2.295 27 K HA 0.857 5.182 4.320 0.008 0.000 0.239 27 K C 0.035 176.572 176.600 -0.104 0.000 0.991 27 K CA -0.348 55.903 56.287 -0.060 0.000 0.845 27 K CB 2.172 34.626 32.500 -0.076 0.000 1.197 27 K HN 1.375 nan 8.250 nan 0.000 0.441 28 A N 0.664 123.398 122.820 -0.143 0.000 2.540 28 A HA 0.379 4.704 4.320 0.008 0.000 0.239 28 A C 0.979 178.226 177.584 -0.562 0.000 1.061 28 A CA 1.109 52.989 52.037 -0.263 0.000 0.758 28 A CB -0.801 18.058 19.000 -0.235 0.000 0.991 28 A HN 1.120 nan 8.150 nan 0.000 0.502 29 G N 0.416 108.804 108.800 -0.687 0.000 2.157 29 G HA2 -0.193 3.772 3.960 0.008 0.000 0.239 29 G HA3 -0.193 3.772 3.960 0.008 0.000 0.239 29 G C 0.148 174.964 174.900 -0.139 0.000 0.982 29 G CA 0.064 44.761 45.100 -0.673 0.000 0.650 29 G HN 1.212 nan 8.290 nan 0.000 0.527 30 C N 0.449 119.696 119.300 -0.087 0.000 2.435 30 C HA 0.824 5.288 4.460 0.008 0.000 0.333 30 C C 0.863 175.870 174.990 0.029 0.000 1.202 30 C CA -1.137 57.864 59.018 -0.028 0.000 1.830 30 C CB 1.193 28.907 27.740 -0.044 0.000 2.326 30 C HN 0.568 nan 8.230 nan 0.000 0.507 31 R N 0.983 121.498 120.500 0.025 0.000 2.531 31 R HA 0.709 5.054 4.340 0.008 0.000 0.273 31 R C -0.240 176.077 176.300 0.028 0.000 1.070 31 R CA -0.200 55.933 56.100 0.055 0.000 1.112 31 R CB 0.758 31.086 30.300 0.047 0.000 1.049 31 R HN 0.732 nan 8.270 nan 0.000 0.508 32 V N -1.784 118.146 119.914 0.026 0.000 3.216 32 V HA 0.593 4.718 4.120 0.008 0.000 0.302 32 V C -0.933 175.130 176.094 -0.052 0.000 1.286 32 V CA -1.244 61.044 62.300 -0.021 0.000 1.048 32 V CB 2.289 34.088 31.823 -0.039 0.000 1.081 32 V HN 0.684 nan 8.190 nan 0.000 0.442 33 R N 0.414 120.868 120.500 -0.077 0.000 2.604 33 R HA 0.931 5.275 4.340 0.008 0.000 0.287 33 R C -1.017 175.183 176.300 -0.166 0.000 0.970 33 R CA -0.371 55.672 56.100 -0.096 0.000 0.946 33 R CB 2.027 32.293 30.300 -0.056 0.000 1.127 33 R HN 1.193 nan 8.270 nan 0.000 0.473 34 V N 0.210 120.003 119.914 -0.200 0.000 3.147 34 V HA 0.608 4.733 4.120 0.008 0.000 0.306 34 V C -2.844 173.236 176.094 -0.023 0.000 1.209 34 V CA -2.627 59.510 62.300 -0.273 0.000 1.023 34 V CB 2.017 33.235 31.823 -1.008 0.000 1.059 34 V HN 0.608 nan 8.190 nan 0.000 0.435 35 P HA 0.548 nan 4.420 nan 0.000 0.274 35 P C -1.396 176.099 177.300 0.324 0.000 1.246 35 P CA 0.037 63.248 63.100 0.185 0.000 0.795 35 P CB 0.420 32.216 31.700 0.160 0.000 1.006 36 F N -0.283 119.711 119.950 0.073 0.000 2.685 36 F HA 0.598 5.130 4.527 0.008 0.000 0.315 36 F C 0.595 176.412 175.800 0.029 0.000 1.126 36 F CA 0.236 58.265 58.000 0.049 0.000 0.950 36 F CB 1.202 40.192 39.000 -0.017 0.000 1.360 36 F HN 0.633 nan 8.300 nan 0.000 0.469 37 G N 2.722 111.244 108.800 -0.462 0.000 2.680 37 G HA2 -0.294 3.670 3.960 0.008 0.000 0.652 37 G HA3 -0.294 3.670 3.960 0.008 0.000 0.652 37 G C -0.200 174.663 174.900 -0.060 0.000 1.344 37 G CA 0.334 45.323 45.100 -0.185 0.000 0.923 37 G HN 1.005 nan 8.290 nan 0.000 0.547 38 K N -0.280 120.104 120.400 -0.028 0.000 2.708 38 K HA 0.338 4.663 4.320 0.008 0.000 0.219 38 K C 0.875 177.485 176.600 0.017 0.000 1.068 38 K CA 0.467 56.750 56.287 -0.006 0.000 1.212 38 K CB 0.880 33.374 32.500 -0.010 0.000 0.978 38 K HN 0.513 nan 8.250 nan 0.000 0.475 39 Q N 0.268 120.090 119.800 0.037 0.000 1.915 39 Q HA 0.128 4.473 4.340 0.008 0.000 0.153 39 Q C -0.341 175.695 176.000 0.060 0.000 0.480 39 Q CA -0.066 55.764 55.803 0.045 0.000 0.723 39 Q CB 0.742 29.509 28.738 0.047 0.000 0.940 39 Q HN 0.211 nan 8.270 nan 0.000 0.357 40 Q N 1.174 121.025 119.800 0.084 0.000 2.443 40 Q HA 0.179 4.524 4.340 0.008 0.000 0.232 40 Q C -0.603 175.457 176.000 0.099 0.000 1.026 40 Q CA 0.459 56.310 55.803 0.081 0.000 0.924 40 Q CB 0.794 29.577 28.738 0.074 0.000 1.256 40 Q HN 0.435 nan 8.270 nan 0.000 0.519 41 E N 0.725 120.951 120.200 0.044 0.000 2.259 41 E HA 0.673 5.028 4.350 0.008 0.000 0.257 41 E C -0.378 176.198 176.600 -0.039 0.000 0.998 41 E CA -0.739 55.675 56.400 0.023 0.000 0.866 41 E CB 2.255 31.957 29.700 0.003 0.000 1.220 41 E HN 0.333 nan 8.360 nan 0.000 0.415 42 R N 0.355 120.810 120.500 -0.074 0.000 2.765 42 R HA 0.333 4.678 4.340 0.008 0.000 0.277 42 R C -1.801 174.419 176.300 -0.134 0.000 1.028 42 R CA -0.491 55.521 56.100 -0.147 0.000 0.860 42 R CB 1.000 31.137 30.300 -0.272 0.000 1.270 42 R HN 0.508 nan 8.270 nan 0.000 0.484 43 I N 1.345 121.833 120.570 -0.138 0.000 2.460 43 I HA 0.583 4.758 4.170 0.008 0.000 0.298 43 I C 0.590 176.685 176.117 -0.037 0.000 0.989 43 I CA -0.499 60.764 61.300 -0.062 0.000 1.173 43 I CB 2.033 40.039 38.000 0.010 0.000 1.338 43 I HN 0.788 nan 8.210 nan 0.000 0.456 44 G N 5.637 114.494 108.800 0.095 0.000 2.949 44 G HA2 0.796 4.761 3.960 0.008 0.000 0.285 44 G HA3 0.796 4.761 3.960 0.008 0.000 0.285 44 G C -1.272 173.868 174.900 0.399 0.000 1.395 44 G CA -0.554 44.731 45.100 0.309 0.000 0.901 44 G HN 0.433 nan 8.290 nan 0.000 0.519 45 I N 0.515 121.341 120.570 0.427 0.000 2.466 45 I HA 0.262 4.437 4.170 0.008 0.000 0.289 45 I C -0.266 176.008 176.117 0.262 0.000 1.026 45 I CA -0.952 60.507 61.300 0.264 0.000 1.078 45 I CB 2.332 40.431 38.000 0.165 0.000 1.249 45 I HN 0.085 nan 8.210 nan 0.000 0.429 46 V N 7.040 127.067 119.914 0.188 0.000 2.529 46 V HA 0.001 4.125 4.120 0.008 0.000 0.292 46 V C 0.999 177.236 176.094 0.237 0.000 1.028 46 V CA 0.143 62.551 62.300 0.179 0.000 1.074 46 V CB 1.264 33.144 31.823 0.095 0.000 0.958 46 V HN 0.624 nan 8.190 nan 0.000 0.481 47 V N 3.522 123.608 119.914 0.286 0.000 2.825 47 V HA 0.118 4.243 4.120 0.008 0.000 0.246 47 V C 0.785 177.068 176.094 0.314 0.000 1.068 47 V CA 1.343 63.876 62.300 0.388 0.000 1.088 47 V CB 0.332 32.327 31.823 0.286 0.000 0.733 47 V HN 1.026 nan 8.190 nan 0.000 0.468 48 S N -1.874 113.946 115.700 0.199 0.000 2.636 48 S HA 0.647 5.121 4.470 0.008 0.000 0.266 48 S C -1.384 173.282 174.600 0.110 0.000 1.147 48 S CA -0.670 57.617 58.200 0.144 0.000 0.815 48 S CB 2.374 65.658 63.200 0.140 0.000 1.119 48 S HN -0.097 nan 8.310 nan 0.000 0.470 49 V N 2.169 122.133 119.914 0.083 0.000 2.488 49 V HA 0.726 4.851 4.120 0.008 0.000 0.293 49 V C 0.155 176.285 176.094 0.059 0.000 1.027 49 V CA 0.022 62.364 62.300 0.071 0.000 0.862 49 V CB 0.975 32.830 31.823 0.054 0.000 1.008 49 V HN 1.227 nan 8.190 nan 0.000 0.428 50 S N 1.996 117.730 115.700 0.058 0.000 2.753 50 S HA 0.486 4.961 4.470 0.008 0.000 0.302 50 S C 0.341 174.964 174.600 0.039 0.000 1.104 50 S CA -0.326 57.901 58.200 0.045 0.000 0.968 50 S CB 2.129 65.354 63.200 0.042 0.000 1.278 50 S HN 0.652 nan 8.310 nan 0.000 0.549 51 D N -0.092 120.326 120.400 0.031 0.000 2.395 51 D HA 0.440 5.085 4.640 0.008 0.000 0.213 51 D C -0.048 176.266 176.300 0.023 0.000 1.110 51 D CA 0.150 54.165 54.000 0.026 0.000 0.835 51 D CB 0.739 41.552 40.800 0.021 0.000 0.965 51 D HN 0.726 nan 8.370 nan 0.000 0.505 52 A N 0.025 122.859 122.820 0.023 0.000 2.604 52 A HA 0.570 4.895 4.320 0.008 0.000 0.295 52 A C -0.858 176.735 177.584 0.016 0.000 1.067 52 A CA -0.516 51.531 52.037 0.017 0.000 0.683 52 A CB 1.574 20.581 19.000 0.012 0.000 1.281 52 A HN 0.087 nan 8.150 nan 0.000 0.407 53 S N -0.197 115.507 115.700 0.008 0.000 2.599 53 S HA 0.575 5.049 4.470 0.008 0.000 0.287 53 S C 0.161 174.755 174.600 -0.010 0.000 1.105 53 S CA -0.270 57.930 58.200 -0.001 0.000 0.899 53 S CB 1.788 64.986 63.200 -0.004 0.000 1.100 53 S HN 0.739 nan 8.310 nan 0.000 0.482 54 E N 0.206 120.394 120.200 -0.020 0.000 2.515 54 E HA 0.222 4.576 4.350 0.008 0.000 0.201 54 E C -0.224 176.361 176.600 -0.025 0.000 1.071 54 E CA 0.492 56.878 56.400 -0.023 0.000 0.880 54 E CB -0.112 29.568 29.700 -0.033 0.000 0.828 54 E HN 0.539 nan 8.360 nan 0.000 0.540 55 L N 0.041 121.250 121.223 -0.024 0.000 2.350 55 L HA 0.452 4.796 4.340 0.008 0.000 0.260 55 L C -2.293 174.567 176.870 -0.016 0.000 1.015 55 L CA -2.476 52.349 54.840 -0.024 0.000 0.821 55 L CB 1.936 43.974 42.059 -0.035 0.000 1.370 55 L HN -0.179 nan 8.230 nan 0.000 0.416 56 P HA -0.023 nan 4.420 nan 0.000 0.257 56 P C 1.015 178.311 177.300 -0.005 0.000 1.162 56 P CA 0.276 63.371 63.100 -0.008 0.000 0.762 56 P CB 0.258 31.953 31.700 -0.009 0.000 0.753 57 L N 2.620 123.843 121.223 0.000 0.000 2.357 57 L HA -0.229 4.115 4.340 0.008 0.000 0.220 57 L C 1.405 178.281 176.870 0.009 0.000 1.123 57 L CA 1.875 56.719 54.840 0.006 0.000 0.782 57 L CB -1.199 40.866 42.059 0.010 0.000 0.910 57 L HN 0.475 nan 8.230 nan 0.000 0.442 58 N N -0.487 118.216 118.700 0.006 0.000 2.273 58 N HA -0.084 4.660 4.740 0.008 0.000 0.192 58 N C 1.595 177.108 175.510 0.005 0.000 1.132 58 N CA 0.103 53.158 53.050 0.009 0.000 0.887 58 N CB -0.027 38.465 38.487 0.008 0.000 1.048 58 N HN 0.393 nan 8.380 nan 0.000 0.490 59 E N 1.159 121.357 120.200 -0.002 0.000 2.516 59 E HA 0.060 4.415 4.350 0.008 0.000 0.199 59 E C -0.326 176.265 176.600 -0.015 0.000 1.069 59 E CA 0.004 56.399 56.400 -0.009 0.000 0.876 59 E CB 0.123 29.815 29.700 -0.014 0.000 0.843 59 E HN 0.389 nan 8.360 nan 0.000 0.530 60 L N 2.310 123.528 121.223 -0.009 0.000 2.272 60 L HA 0.279 4.624 4.340 0.008 0.000 0.289 60 L C 0.328 177.207 176.870 0.014 0.000 1.032 60 L CA -0.927 53.903 54.840 -0.017 0.000 0.810 60 L CB 1.308 43.359 42.059 -0.015 0.000 1.205 60 L HN -0.095 nan 8.230 nan 0.000 0.422 61 K N 2.106 122.515 120.400 0.014 0.000 2.455 61 K HA 0.273 4.597 4.320 0.008 0.000 0.269 61 K C -0.039 176.652 176.600 0.151 0.000 0.972 61 K CA -0.019 56.317 56.287 0.082 0.000 0.938 61 K CB 0.776 33.346 32.500 0.116 0.000 0.931 61 K HN 0.673 nan 8.250 nan 0.000 0.507 62 A N 1.446 124.360 122.820 0.157 0.000 2.340 62 A HA 0.392 4.716 4.320 0.008 0.000 0.331 62 A C -0.241 177.439 177.584 0.160 0.000 1.140 62 A CA -0.796 51.335 52.037 0.156 0.000 0.801 62 A CB 0.968 20.023 19.000 0.092 0.000 1.234 62 A HN 0.377 nan 8.150 nan 0.000 0.469 63 V N 2.040 122.035 119.914 0.135 0.000 2.928 63 V HA -0.012 4.113 4.120 0.008 0.000 0.307 63 V C 1.362 177.465 176.094 0.016 0.000 1.105 63 V CA 0.776 63.098 62.300 0.037 0.000 1.223 63 V CB 0.976 32.816 31.823 0.028 0.000 0.930 63 V HN 0.722 nan 8.190 nan 0.000 0.499 64 V N 2.458 122.358 119.914 -0.024 0.000 2.490 64 V HA 0.219 4.344 4.120 0.008 0.000 0.238 64 V C 0.585 176.672 176.094 -0.013 0.000 1.056 64 V CA 0.923 63.217 62.300 -0.011 0.000 1.075 64 V CB -0.068 31.744 31.823 -0.018 0.000 0.746 64 V HN 0.947 nan 8.190 nan 0.000 0.479 65 E N -0.269 119.915 120.200 -0.026 0.000 2.366 65 E HA 0.445 4.800 4.350 0.008 0.000 0.278 65 E C -1.820 174.767 176.600 -0.022 0.000 0.923 65 E CA -0.535 55.853 56.400 -0.019 0.000 0.761 65 E CB 2.995 32.686 29.700 -0.016 0.000 1.231 65 E HN 0.042 nan 8.360 nan 0.000 0.443 66 V N 6.584 126.489 119.914 -0.015 0.000 2.333 66 V HA 0.274 4.398 4.120 0.008 0.000 0.274 66 V C 0.369 176.455 176.094 -0.014 0.000 1.028 66 V CA -0.159 62.133 62.300 -0.013 0.000 0.851 66 V CB 0.528 32.345 31.823 -0.010 0.000 1.000 66 V HN 0.850 nan 8.190 nan 0.000 0.456 67 L N 4.608 125.823 121.223 -0.013 0.000 2.341 67 L HA 0.322 4.666 4.340 0.008 0.000 0.214 67 L C 0.411 177.269 176.870 -0.020 0.000 1.115 67 L CA 0.539 55.370 54.840 -0.014 0.000 0.820 67 L CB -0.057 41.997 42.059 -0.009 0.000 0.944 67 L HN 0.621 nan 8.230 nan 0.000 0.452 68 D N -1.287 119.099 120.400 -0.023 0.000 2.646 68 D HA 0.228 4.872 4.640 0.008 0.000 0.245 68 D C 0.039 176.319 176.300 -0.033 0.000 1.099 68 D CA -0.185 53.794 54.000 -0.034 0.000 0.849 68 D CB 2.308 43.080 40.800 -0.046 0.000 1.448 68 D HN -0.246 nan 8.370 nan 0.000 0.489 69 S N 0.279 115.958 115.700 -0.035 0.000 2.540 69 S HA 0.015 4.489 4.470 0.008 0.000 0.218 69 S C 0.393 174.968 174.600 -0.041 0.000 0.977 69 S CA -0.189 57.991 58.200 -0.033 0.000 0.918 69 S CB 0.414 63.598 63.200 -0.027 0.000 0.806 69 S HN 0.534 nan 8.310 nan 0.000 0.496 70 E N 1.685 121.856 120.200 -0.048 0.000 2.317 70 E HA 0.361 4.715 4.350 0.008 0.000 0.270 70 E C -3.392 173.166 176.600 -0.069 0.000 0.885 70 E CA -2.573 53.793 56.400 -0.056 0.000 0.760 70 E CB 1.648 31.319 29.700 -0.049 0.000 1.227 70 E HN -0.115 nan 8.360 nan 0.000 0.434 71 P HA -0.010 nan 4.420 nan 0.000 0.276 71 P C 0.864 178.120 177.300 -0.073 0.000 1.253 71 P CA -0.304 62.740 63.100 -0.093 0.000 0.766 71 P CB 1.500 33.117 31.700 -0.138 0.000 0.845 72 V N 4.171 124.011 119.914 -0.123 0.000 3.026 72 V HA -0.095 4.030 4.120 0.008 0.000 0.265 72 V C 0.264 176.133 176.094 -0.376 0.000 1.121 72 V CA 1.404 63.542 62.300 -0.271 0.000 1.142 72 V CB -0.973 30.607 31.823 -0.404 0.000 0.730 72 V HN 0.318 nan 8.190 nan 0.000 0.503 73 F N -0.583 119.385 119.950 0.030 0.000 2.507 73 F HA 0.464 4.993 4.527 0.005 0.000 0.327 73 F C 0.782 176.643 175.800 0.100 0.000 1.068 73 F CA -0.732 57.336 58.000 0.113 0.000 0.965 73 F CB 1.387 40.562 39.000 0.292 0.000 1.192 73 F HN -0.351 nan 8.300 nan 0.000 0.476 74 T N 0.371 115.122 114.554 0.328 0.000 2.913 74 T HA 0.001 4.356 4.350 0.008 0.000 0.297 74 T C 1.018 175.898 174.700 0.300 0.000 1.029 74 T CA 0.072 62.314 62.100 0.237 0.000 1.104 74 T CB 0.492 69.472 68.868 0.187 0.000 0.964 74 T HN 0.633 nan 8.240 nan 0.000 0.532 75 H N 2.478 121.627 119.070 0.132 0.000 2.394 75 H HA -0.147 4.411 4.556 0.003 0.000 0.297 75 H C 2.209 177.647 175.328 0.183 0.000 1.113 75 H CA 2.549 58.678 56.048 0.135 0.000 1.277 75 H CB -0.100 29.705 29.762 0.072 0.000 1.370 75 H HN 0.566 nan 8.280 nan 0.000 0.506 76 S N -1.390 114.378 115.700 0.112 0.000 2.341 76 S HA -0.074 4.401 4.470 0.008 0.000 0.216 76 S C 2.390 177.031 174.600 0.068 0.000 1.034 76 S CA 0.847 59.058 58.200 0.019 0.000 0.964 76 S CB -0.829 62.390 63.200 0.033 0.000 0.882 76 S HN 0.186 nan 8.310 nan 0.000 0.469 77 V N 1.623 121.617 119.914 0.134 0.000 2.317 77 V HA -0.225 3.900 4.120 0.008 0.000 0.251 77 V C 2.216 178.372 176.094 0.103 0.000 1.065 77 V CA 2.298 64.682 62.300 0.140 0.000 1.049 77 V CB -1.053 30.910 31.823 0.234 0.000 0.651 77 V HN 0.703 nan 8.190 nan 0.000 0.450 78 W N 0.814 122.109 121.300 -0.008 0.000 2.311 78 W HA -0.268 4.395 4.660 0.004 0.000 0.326 78 W C 2.745 179.217 176.519 -0.078 0.000 1.239 78 W CA 2.270 59.564 57.345 -0.085 0.000 1.258 78 W CB -0.448 29.010 29.460 -0.004 0.000 1.165 78 W HN 0.129 nan 8.180 nan 0.000 0.466 79 R N 0.359 120.850 120.500 -0.014 0.000 2.117 79 R HA -0.229 4.116 4.340 0.008 0.000 0.243 79 R C 2.478 178.717 176.300 -0.102 0.000 1.143 79 R CA 1.644 57.678 56.100 -0.109 0.000 0.968 79 R CB -0.836 29.418 30.300 -0.077 0.000 0.863 79 R HN 0.242 nan 8.270 nan 0.000 0.444 80 L N 1.162 122.350 121.223 -0.058 0.000 1.976 80 L HA -0.199 4.145 4.340 0.008 0.000 0.209 80 L C 2.091 179.000 176.870 0.066 0.000 1.071 80 L CA 1.776 56.637 54.840 0.035 0.000 0.746 80 L CB -0.909 41.171 42.059 0.035 0.000 0.890 80 L HN 0.316 nan 8.230 nan 0.000 0.432 81 L N -0.522 120.633 121.223 -0.113 0.000 2.042 81 L HA -0.295 4.049 4.340 0.008 0.000 0.210 81 L C 2.732 179.449 176.870 -0.255 0.000 1.076 81 L CA 1.091 55.812 54.840 -0.197 0.000 0.749 81 L CB -0.639 41.181 42.059 -0.398 0.000 0.893 81 L HN 0.326 nan 8.230 nan 0.000 0.432 82 L N -1.524 119.444 121.223 -0.425 0.000 2.131 82 L HA -0.245 4.099 4.340 0.008 0.000 0.210 82 L C 2.405 179.186 176.870 -0.149 0.000 1.092 82 L CA 1.603 56.222 54.840 -0.369 0.000 0.759 82 L CB -0.518 41.266 42.059 -0.459 0.000 0.903 82 L HN 0.503 nan 8.230 nan 0.000 0.435 83 W N 0.743 121.919 121.300 -0.208 0.000 2.444 83 W HA -0.098 4.567 4.660 0.009 0.000 0.308 83 W C 2.588 179.059 176.519 -0.080 0.000 1.183 83 W CA 1.473 58.730 57.345 -0.147 0.000 1.340 83 W CB -0.295 29.069 29.460 -0.159 0.000 1.138 83 W HN 0.060 nan 8.180 nan 0.000 0.510 84 A N 1.305 124.068 122.820 -0.095 0.000 1.903 84 A HA -0.213 4.111 4.320 0.008 0.000 0.219 84 A C 2.151 179.663 177.584 -0.119 0.000 1.191 84 A CA 3.231 55.188 52.037 -0.134 0.000 0.638 84 A CB -1.690 17.427 19.000 0.195 0.000 0.823 84 A HN 0.534 nan 8.150 nan 0.000 0.451 85 A N -0.314 122.451 122.820 -0.092 0.000 1.892 85 A HA -0.271 4.053 4.320 0.008 0.000 0.218 85 A C 1.876 179.343 177.584 -0.195 0.000 1.188 85 A CA 2.456 54.455 52.037 -0.063 0.000 0.631 85 A CB -0.878 18.067 19.000 -0.091 0.000 0.822 85 A HN 0.654 nan 8.150 nan 0.000 0.447 86 D N -2.624 117.594 120.400 -0.304 0.000 2.103 86 D HA -0.178 4.467 4.640 0.008 0.000 0.199 86 D C 1.821 177.779 176.300 -0.569 0.000 0.978 86 D CA 1.289 55.054 54.000 -0.391 0.000 0.829 86 D CB -0.248 40.374 40.800 -0.297 0.000 0.981 86 D HN 0.441 nan 8.370 nan 0.000 0.464 87 Y N -0.445 119.326 120.300 -0.881 0.000 2.224 87 Y HA -0.127 4.428 4.550 0.009 0.000 0.289 87 Y C 0.887 176.348 175.900 -0.732 0.000 1.146 87 Y CA 1.494 59.007 58.100 -0.978 0.000 1.182 87 Y CB -0.132 37.318 38.460 -1.684 0.000 0.983 87 Y HN 0.156 nan 8.280 nan 0.000 0.524 88 Y N -0.991 119.089 120.300 -0.368 0.000 2.571 88 Y HA 0.188 4.741 4.550 0.006 0.000 0.275 88 Y C -0.183 175.385 175.900 -0.553 0.000 1.179 88 Y CA -0.270 57.631 58.100 -0.331 0.000 1.242 88 Y CB -0.561 37.831 38.460 -0.114 0.000 1.126 88 Y HN 0.097 nan 8.280 nan 0.000 0.524 89 H N 0.412 119.220 119.070 -0.436 0.000 2.499 89 H HA -0.205 4.356 4.556 0.008 0.000 0.321 89 H C -0.689 174.359 175.328 -0.466 0.000 1.026 89 H CA 0.496 56.320 56.048 -0.373 0.000 1.077 89 H CB -1.670 27.922 29.762 -0.283 0.000 1.612 89 H HN 0.412 nan 8.280 nan 0.000 0.374 90 H N 0.047 119.149 119.070 0.054 0.000 2.622 90 H HA 0.313 4.874 4.556 0.008 0.000 0.363 90 H C -2.176 173.173 175.328 0.035 0.000 1.151 90 H CA -2.475 53.604 56.048 0.052 0.000 1.184 90 H CB 1.576 31.366 29.762 0.046 0.000 1.643 90 H HN 0.159 nan 8.280 nan 0.000 0.531 91 P HA -0.018 nan 4.420 nan 0.000 0.266 91 P C 1.378 178.757 177.300 0.132 0.000 1.215 91 P CA -0.180 62.999 63.100 0.133 0.000 0.763 91 P CB 0.828 32.616 31.700 0.147 0.000 0.806 92 I N 3.749 124.371 120.570 0.086 0.000 2.248 92 I HA -0.201 3.974 4.170 0.008 0.000 0.248 92 I C 1.873 178.054 176.117 0.105 0.000 1.107 92 I CA 2.064 63.393 61.300 0.048 0.000 1.373 92 I CB -1.173 36.832 38.000 0.008 0.000 1.055 92 I HN 0.465 nan 8.210 nan 0.000 0.418 93 G N 0.149 109.066 108.800 0.195 0.000 2.422 93 G HA2 -0.306 3.658 3.960 0.008 0.000 0.218 93 G HA3 -0.306 3.658 3.960 0.008 0.000 0.218 93 G C 1.466 176.562 174.900 0.326 0.000 1.146 93 G CA 0.845 46.134 45.100 0.315 0.000 0.769 93 G HN 0.431 nan 8.290 nan 0.000 0.547 94 D N 0.558 121.095 120.400 0.228 0.000 2.084 94 D HA -0.117 4.528 4.640 0.008 0.000 0.194 94 D C 2.729 179.191 176.300 0.270 0.000 0.990 94 D CA 1.191 55.341 54.000 0.250 0.000 0.826 94 D CB -0.446 40.501 40.800 0.246 0.000 0.971 94 D HN 0.161 nan 8.370 nan 0.000 0.453 95 V N 1.362 121.375 119.914 0.166 0.000 2.233 95 V HA -0.266 3.859 4.120 0.008 0.000 0.247 95 V C 2.932 179.052 176.094 0.043 0.000 1.050 95 V CA 1.555 63.907 62.300 0.087 0.000 1.010 95 V CB -0.681 31.142 31.823 0.001 0.000 0.637 95 V HN 0.280 nan 8.190 nan 0.000 0.444 96 L N -1.177 120.016 121.223 -0.050 0.000 1.971 96 L HA -0.233 4.112 4.340 0.008 0.000 0.215 96 L C 2.454 179.249 176.870 -0.125 0.000 1.072 96 L CA 2.068 56.798 54.840 -0.183 0.000 0.758 96 L CB -0.821 41.067 42.059 -0.286 0.000 0.889 96 L HN 0.262 nan 8.230 nan 0.000 0.433 97 F N -1.218 118.769 119.950 0.062 0.000 2.408 97 F HA -0.168 4.366 4.527 0.011 0.000 0.300 97 F C 2.558 178.322 175.800 -0.060 0.000 1.090 97 F CA 0.926 58.920 58.000 -0.010 0.000 1.427 97 F CB -0.359 38.565 39.000 -0.127 0.000 1.070 97 F HN 0.187 nan 8.300 nan 0.000 0.549 98 H N -1.328 117.847 119.070 0.175 0.000 2.486 98 H HA 0.265 4.825 4.556 0.007 0.000 0.287 98 H C 2.278 177.659 175.328 0.090 0.000 1.010 98 H CA 0.960 57.075 56.048 0.112 0.000 1.324 98 H CB -0.313 29.486 29.762 0.062 0.000 1.446 98 H HN 0.227 nan 8.280 nan 0.000 0.537 99 A N 1.168 124.111 122.820 0.206 0.000 1.929 99 A HA -0.086 4.239 4.320 0.008 0.000 0.216 99 A C 2.416 180.144 177.584 0.240 0.000 1.176 99 A CA 0.759 52.903 52.037 0.179 0.000 0.628 99 A CB -0.611 18.460 19.000 0.118 0.000 0.816 99 A HN 0.230 nan 8.150 nan 0.000 0.444 100 L N 0.511 121.905 121.223 0.285 0.000 1.956 100 L HA -0.101 4.244 4.340 0.008 0.000 0.216 100 L C -0.659 176.259 176.870 0.080 0.000 1.073 100 L CA 2.690 57.640 54.840 0.183 0.000 0.762 100 L CB -1.250 40.859 42.059 0.083 0.000 0.889 100 L HN 0.157 nan 8.230 nan 0.000 0.433 101 P HA -0.157 nan 4.420 nan 0.000 0.215 101 P C 1.936 179.273 177.300 0.062 0.000 1.153 101 P CA 1.415 64.553 63.100 0.064 0.000 0.853 101 P CB -0.022 31.727 31.700 0.082 0.000 0.788 102 I N -1.440 119.180 120.570 0.083 0.000 2.361 102 I HA -0.172 4.003 4.170 0.008 0.000 0.251 102 I C 2.071 178.226 176.117 0.063 0.000 1.133 102 I CA 1.307 62.648 61.300 0.068 0.000 1.413 102 I CB -0.850 37.193 38.000 0.072 0.000 1.073 102 I HN -0.108 nan 8.210 nan 0.000 0.424 103 L N -0.297 120.975 121.223 0.081 0.000 2.551 103 L HA -0.014 4.330 4.340 0.008 0.000 0.228 103 L C 0.522 177.414 176.870 0.036 0.000 1.153 103 L CA 0.413 55.298 54.840 0.075 0.000 0.851 103 L CB -0.212 41.920 42.059 0.121 0.000 0.959 103 L HN 0.140 nan 8.230 nan 0.000 0.451 104 L N 0.000 121.236 121.223 0.022 0.000 2.949 104 L HA 0.000 4.345 4.340 0.008 0.000 0.249 104 L CA 0.000 54.843 54.840 0.004 0.000 0.813 104 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502