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 3e07_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDERFLcRSI RKLVYPKKGX XXXXXXXXXX XXXEYKQAIQ IEEcEGADQP DATA SEQUENCE cDFAANFPQS YNPIcKQHYT QQTLASIKSD GELDVVQNSF KIPSCcKcAL DATA SEQUENCE KTG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.212 58.200 0.019 0.000 1.107 4 S CB 0.000 63.219 63.200 0.031 0.000 0.593 5 D N 0.610 121.007 120.400 -0.006 0.000 2.349 5 D HA 0.169 4.806 4.640 -0.005 0.000 0.214 5 D C -0.142 176.123 176.300 -0.058 0.000 1.063 5 D CA 0.350 54.336 54.000 -0.023 0.000 0.847 5 D CB 0.387 41.178 40.800 -0.015 0.000 0.933 5 D HN 0.425 nan 8.370 nan 0.000 0.513 6 E N 0.359 120.512 120.200 -0.078 0.000 2.260 6 E HA 0.396 4.743 4.350 -0.005 0.000 0.266 6 E C -0.810 175.619 176.600 -0.285 0.000 0.887 6 E CA -0.627 55.652 56.400 -0.202 0.000 0.777 6 E CB 2.302 31.884 29.700 -0.195 0.000 1.205 6 E HN -0.028 nan 8.360 nan 0.000 0.414 7 R N 2.555 122.835 120.500 -0.367 0.000 2.664 7 R HA 0.551 4.888 4.340 -0.005 0.000 0.286 7 R C -0.921 175.066 176.300 -0.521 0.000 0.967 7 R CA -0.626 55.313 56.100 -0.269 0.000 0.933 7 R CB 1.334 31.605 30.300 -0.047 0.000 1.146 7 R HN 0.314 nan 8.270 nan 0.000 0.468 8 F N 1.373 121.365 119.950 0.070 0.000 2.522 8 F HA 0.303 4.826 4.527 -0.006 0.000 0.324 8 F C 1.394 177.248 175.800 0.090 0.000 1.077 8 F CA -0.851 57.187 58.000 0.063 0.000 0.944 8 F CB 1.417 40.439 39.000 0.036 0.000 1.175 8 F HN 0.295 nan 8.300 nan 0.000 0.468 9 L N 0.472 121.858 121.223 0.271 0.000 2.141 9 L HA -0.035 4.302 4.340 -0.005 0.000 0.209 9 L C 0.145 177.106 176.870 0.153 0.000 1.094 9 L CA 0.799 55.767 54.840 0.212 0.000 0.763 9 L CB -0.322 41.842 42.059 0.175 0.000 0.908 9 L HN 0.452 nan 8.230 nan 0.000 0.437 10 c N 0.585 119.272 118.600 0.145 0.000 2.345 10 c HA 0.409 4.976 4.570 -0.005 0.000 0.323 10 c C 0.492 174.619 174.090 0.062 0.000 1.276 10 c CA -1.164 55.207 56.329 0.070 0.000 1.543 10 c CB 0.972 43.493 42.510 0.018 0.000 2.211 10 c HN 0.287 nan 8.230 nan 0.000 0.493 11 R N 2.343 122.867 120.500 0.041 0.000 2.438 11 R HA 0.535 4.872 4.340 -0.005 0.000 0.287 11 R C 0.216 176.507 176.300 -0.014 0.000 1.077 11 R CA 0.263 56.380 56.100 0.028 0.000 1.034 11 R CB 0.769 31.084 30.300 0.025 0.000 0.993 11 R HN 0.926 nan 8.270 nan 0.000 0.459 12 S N 2.056 117.737 115.700 -0.033 0.000 2.638 12 S HA 0.643 5.110 4.470 -0.005 0.000 0.274 12 S C -0.584 173.986 174.600 -0.050 0.000 1.157 12 S CA -1.021 57.144 58.200 -0.059 0.000 0.826 12 S CB 1.358 64.498 63.200 -0.100 0.000 1.139 12 S HN 0.449 nan 8.310 nan 0.000 0.474 13 I N 0.735 121.275 120.570 -0.049 0.000 2.498 13 I HA 0.532 4.699 4.170 -0.005 0.000 0.290 13 I C -0.123 175.969 176.117 -0.041 0.000 1.032 13 I CA -0.746 60.534 61.300 -0.034 0.000 1.073 13 I CB 1.994 39.984 38.000 -0.017 0.000 1.251 13 I HN 0.469 nan 8.210 nan 0.000 0.426 14 R N 6.408 126.886 120.500 -0.038 0.000 2.460 14 R HA 0.675 5.012 4.340 -0.005 0.000 0.303 14 R C -0.764 175.524 176.300 -0.019 0.000 0.968 14 R CA -0.868 55.210 56.100 -0.038 0.000 0.889 14 R CB 2.234 32.505 30.300 -0.048 0.000 1.123 14 R HN 0.671 nan 8.270 nan 0.000 0.455 15 K N 2.152 122.543 120.400 -0.015 0.000 2.556 15 K HA 0.395 4.712 4.320 -0.005 0.000 0.289 15 K C -1.283 175.307 176.600 -0.017 0.000 1.040 15 K CA -0.895 55.390 56.287 -0.004 0.000 0.894 15 K CB 1.100 33.608 32.500 0.012 0.000 1.547 15 K HN 0.288 nan 8.250 nan 0.000 0.417 16 L N 1.225 122.436 121.223 -0.020 0.000 2.322 16 L HA 0.626 4.963 4.340 -0.005 0.000 0.279 16 L C -0.616 176.207 176.870 -0.079 0.000 1.036 16 L CA -1.320 53.466 54.840 -0.089 0.000 0.807 16 L CB 1.772 43.751 42.059 -0.134 0.000 1.226 16 L HN 0.323 nan 8.230 nan 0.000 0.433 17 V N 2.065 121.889 119.914 -0.151 0.000 2.789 17 V HA 0.403 4.520 4.120 -0.005 0.000 0.311 17 V C -1.223 174.749 176.094 -0.204 0.000 1.073 17 V CA -0.586 61.680 62.300 -0.056 0.000 0.921 17 V CB 2.338 34.189 31.823 0.046 0.000 1.009 17 V HN 0.406 nan 8.190 nan 0.000 0.426 18 Y N 4.783 125.091 120.300 0.012 0.000 2.331 18 Y HA 0.473 5.020 4.550 -0.004 0.000 0.338 18 Y C -1.600 174.280 175.900 -0.034 0.000 0.976 18 Y CA -2.337 55.761 58.100 -0.003 0.000 1.137 18 Y CB 1.298 39.756 38.460 -0.004 0.000 1.172 18 Y HN 0.472 nan 8.280 nan 0.000 0.478 19 P HA -0.046 nan 4.420 nan 0.000 0.260 19 P C 0.310 177.604 177.300 -0.010 0.000 1.185 19 P CA -0.079 63.017 63.100 -0.007 0.000 0.763 19 P CB 1.310 33.014 31.700 0.007 0.000 0.776 20 K N 3.294 123.645 120.400 -0.082 0.000 2.360 20 K HA -0.106 4.211 4.320 -0.005 0.000 0.201 20 K C 0.730 177.302 176.600 -0.047 0.000 1.046 20 K CA 1.247 57.492 56.287 -0.070 0.000 0.945 20 K CB -0.081 32.347 32.500 -0.120 0.000 0.750 20 K HN 0.404 nan 8.250 nan 0.000 0.464 21 K N -0.157 120.217 120.400 -0.045 0.000 2.394 21 K HA 0.433 4.750 4.320 -0.005 0.000 0.260 21 K C -0.647 175.950 176.600 -0.006 0.000 0.967 21 K CA -0.543 55.729 56.287 -0.025 0.000 0.855 21 K CB 1.267 33.750 32.500 -0.029 0.000 1.101 21 K HN 0.191 nan 8.250 nan 0.000 0.433 38 Y N 1.075 121.389 120.300 0.024 0.000 2.528 38 Y HA 0.612 5.159 4.550 -0.005 0.000 0.335 38 Y C 0.359 176.290 175.900 0.053 0.000 1.093 38 Y CA -1.062 57.060 58.100 0.037 0.000 1.134 38 Y CB 1.223 39.704 38.460 0.036 0.000 1.253 38 Y HN -0.154 nan 8.280 nan 0.000 0.478 39 K N 1.477 122.020 120.400 0.239 0.000 2.138 39 K HA 0.263 4.580 4.320 -0.005 0.000 0.263 39 K C -0.984 175.764 176.600 0.246 0.000 0.965 39 K CA -0.761 55.664 56.287 0.229 0.000 0.868 39 K CB 1.823 34.478 32.500 0.260 0.000 1.083 39 K HN 0.716 nan 8.250 nan 0.000 0.443 40 Q N 1.551 121.459 119.800 0.180 0.000 2.368 40 Q HA 0.454 4.791 4.340 -0.005 0.000 0.256 40 Q C -1.191 174.792 176.000 -0.028 0.000 0.980 40 Q CA -0.494 55.357 55.803 0.080 0.000 0.887 40 Q CB 1.214 29.982 28.738 0.049 0.000 1.221 40 Q HN 0.680 nan 8.270 nan 0.000 0.458 41 A N 4.763 127.471 122.820 -0.187 0.000 2.303 41 A HA 0.568 4.885 4.320 -0.005 0.000 0.317 41 A C -0.623 176.804 177.584 -0.261 0.000 1.149 41 A CA -0.651 51.070 52.037 -0.526 0.000 0.822 41 A CB 0.714 19.230 19.000 -0.806 0.000 1.131 41 A HN 0.737 nan 8.150 nan 0.000 0.493 42 I N 1.626 122.055 120.570 -0.236 0.000 2.336 42 I HA 0.209 4.376 4.170 -0.005 0.000 0.292 42 I C 0.317 176.381 176.117 -0.088 0.000 0.991 42 I CA -0.090 61.149 61.300 -0.102 0.000 1.227 42 I CB 1.068 39.050 38.000 -0.030 0.000 1.366 42 I HN 0.717 nan 8.210 nan 0.000 0.466 43 Q N 6.405 126.170 119.800 -0.057 0.000 2.288 43 Q HA 0.597 4.934 4.340 -0.005 0.000 0.254 43 Q C -0.357 175.629 176.000 -0.023 0.000 0.932 43 Q CA -0.226 55.551 55.803 -0.044 0.000 0.902 43 Q CB 2.083 30.798 28.738 -0.039 0.000 1.203 43 Q HN 0.625 nan 8.270 nan 0.000 0.415 44 I N -1.819 118.740 120.570 -0.019 0.000 3.042 44 I HA 0.651 4.818 4.170 -0.005 0.000 0.310 44 I C -1.091 175.005 176.117 -0.034 0.000 1.117 44 I CA -1.069 60.223 61.300 -0.013 0.000 1.003 44 I CB 2.534 40.545 38.000 0.019 0.000 1.228 44 I HN 0.552 nan 8.210 nan 0.000 0.443 45 E N 2.748 122.914 120.200 -0.056 0.000 2.244 45 E HA 0.422 4.769 4.350 -0.005 0.000 0.260 45 E C -1.527 175.013 176.600 -0.100 0.000 0.884 45 E CA -0.458 55.895 56.400 -0.079 0.000 0.777 45 E CB 1.703 31.343 29.700 -0.100 0.000 1.197 45 E HN 0.733 nan 8.360 nan 0.000 0.416 46 E N 2.563 122.716 120.200 -0.079 0.000 2.195 46 E HA 0.329 4.676 4.350 -0.005 0.000 0.271 46 E C -0.966 175.583 176.600 -0.085 0.000 0.923 46 E CA -0.928 55.421 56.400 -0.085 0.000 0.790 46 E CB 1.808 31.485 29.700 -0.039 0.000 1.155 46 E HN 0.474 nan 8.360 nan 0.000 0.402 47 c N 2.747 121.285 118.600 -0.104 0.000 2.627 47 c HA -0.014 4.552 4.570 -0.005 0.000 0.404 47 c C 2.001 176.061 174.090 -0.051 0.000 1.340 47 c CA 0.136 56.412 56.329 -0.087 0.000 1.758 47 c CB -0.726 41.721 42.510 -0.106 0.000 2.501 47 c HN 0.934 nan 8.230 nan 0.000 0.588 48 E N 2.385 122.563 120.200 -0.037 0.000 2.051 48 E HA -0.112 4.235 4.350 -0.005 0.000 0.192 48 E C 1.193 177.783 176.600 -0.017 0.000 0.991 48 E CA 1.162 57.550 56.400 -0.020 0.000 0.799 48 E CB 0.061 29.754 29.700 -0.012 0.000 0.748 48 E HN 0.850 nan 8.360 nan 0.000 0.449 49 G N 0.376 109.163 108.800 -0.021 0.000 3.565 49 G HA2 0.557 4.514 3.960 -0.005 0.000 0.346 49 G HA3 0.557 4.514 3.960 -0.005 0.000 0.346 49 G C -0.717 174.167 174.900 -0.027 0.000 1.363 49 G CA -0.024 45.066 45.100 -0.018 0.000 1.134 49 G HN 0.343 nan 8.290 nan 0.000 0.471 50 A N 2.167 124.968 122.820 -0.031 0.000 2.522 50 A HA 0.469 4.786 4.320 -0.005 0.000 0.256 50 A C 0.924 178.489 177.584 -0.032 0.000 1.086 50 A CA 0.525 52.538 52.037 -0.041 0.000 0.763 50 A CB -0.113 18.866 19.000 -0.035 0.000 1.024 50 A HN 0.840 nan 8.150 nan 0.000 0.502 51 D N -0.502 119.873 120.400 -0.041 0.000 3.028 51 D HA -0.138 4.499 4.640 -0.005 0.000 0.207 51 D C 0.004 176.292 176.300 -0.020 0.000 1.100 51 D CA 1.919 55.901 54.000 -0.031 0.000 0.995 51 D CB -1.127 39.660 40.800 -0.022 0.000 1.108 51 D HN 0.685 nan 8.370 nan 0.000 0.421 52 Q N -0.035 119.754 119.800 -0.019 0.000 2.259 52 Q HA 0.497 4.834 4.340 -0.005 0.000 0.246 52 Q C -2.283 173.712 176.000 -0.009 0.000 0.920 52 Q CA -1.553 54.243 55.803 -0.011 0.000 0.895 52 Q CB 0.659 29.391 28.738 -0.010 0.000 1.220 52 Q HN -0.012 nan 8.270 nan 0.000 0.439 53 P HA -0.077 nan 4.420 nan 0.000 0.266 53 P C -0.842 176.464 177.300 0.010 0.000 1.193 53 P CA 0.087 63.189 63.100 0.004 0.000 0.770 53 P CB 0.483 32.190 31.700 0.011 0.000 0.836 54 c N 1.900 120.512 118.600 0.019 0.000 2.459 54 c HA 0.252 4.819 4.570 -0.005 0.000 0.374 54 c C 0.386 174.526 174.090 0.082 0.000 1.241 54 c CA -0.661 55.695 56.329 0.045 0.000 2.352 54 c CB -0.378 42.155 42.510 0.039 0.000 2.490 54 c HN 0.542 nan 8.230 nan 0.000 0.583 55 D N 0.134 120.593 120.400 0.097 0.000 2.478 55 D HA 0.108 4.745 4.640 -0.005 0.000 0.234 55 D C 0.466 176.909 176.300 0.238 0.000 1.154 55 D CA 0.606 54.634 54.000 0.048 0.000 0.874 55 D CB -0.142 40.697 40.800 0.064 0.000 1.198 55 D HN 0.664 nan 8.370 nan 0.000 0.455 56 F N -1.153 118.864 119.950 0.111 0.000 2.953 56 F HA -0.321 4.207 4.527 0.001 0.000 0.292 56 F C 1.786 177.749 175.800 0.273 0.000 0.747 56 F CA 0.498 58.591 58.000 0.155 0.000 1.222 56 F CB -1.832 37.270 39.000 0.171 0.000 1.457 56 F HN 0.468 nan 8.300 nan 0.000 0.383 57 A N 0.171 123.179 122.820 0.314 0.000 1.940 57 A HA 0.064 4.381 4.320 -0.005 0.000 0.219 57 A C 2.332 180.101 177.584 0.308 0.000 1.176 57 A CA 1.884 54.112 52.037 0.318 0.000 0.631 57 A CB -0.851 18.230 19.000 0.136 0.000 0.814 57 A HN 0.853 nan 8.150 nan 0.000 0.446 58 A N 0.209 123.137 122.820 0.179 0.000 2.131 58 A HA -0.163 4.154 4.320 -0.005 0.000 0.220 58 A C 1.579 179.221 177.584 0.098 0.000 1.158 58 A CA 1.572 53.673 52.037 0.107 0.000 0.665 58 A CB -0.540 18.492 19.000 0.054 0.000 0.795 58 A HN 0.568 nan 8.150 nan 0.000 0.460 59 N N -1.147 117.633 118.700 0.133 0.000 2.461 59 N HA 0.128 4.865 4.740 -0.005 0.000 0.188 59 N C -0.607 174.754 175.510 -0.247 0.000 1.134 59 N CA 0.409 53.426 53.050 -0.055 0.000 0.878 59 N CB -0.081 38.345 38.487 -0.101 0.000 0.972 59 N HN 0.466 nan 8.380 nan 0.000 0.456 60 F N 0.602 120.583 119.950 0.052 0.000 2.492 60 F HA 0.435 4.956 4.527 -0.009 0.000 0.327 60 F C -1.890 173.819 175.800 -0.152 0.000 1.079 60 F CA -2.566 55.445 58.000 0.019 0.000 0.967 60 F CB 1.194 40.275 39.000 0.135 0.000 1.169 60 F HN -0.277 nan 8.300 nan 0.000 0.472 61 P HA 0.028 nan 4.420 nan 0.000 0.266 61 P C -0.038 177.081 177.300 -0.300 0.000 1.195 61 P CA 0.119 63.050 63.100 -0.282 0.000 0.768 61 P CB 0.497 31.941 31.700 -0.427 0.000 0.838 62 Q N 0.876 120.583 119.800 -0.155 0.000 2.500 62 Q HA -0.128 4.209 4.340 -0.005 0.000 0.213 62 Q C 1.933 177.857 176.000 -0.126 0.000 0.974 62 Q CA 0.764 56.508 55.803 -0.100 0.000 0.918 62 Q CB -0.240 28.469 28.738 -0.048 0.000 0.980 62 Q HN 0.523 nan 8.270 nan 0.000 0.505 63 S N 1.205 116.774 115.700 -0.219 0.000 2.359 63 S HA -0.191 4.276 4.470 -0.005 0.000 0.222 63 S C 0.604 175.176 174.600 -0.047 0.000 1.038 63 S CA 1.195 59.307 58.200 -0.147 0.000 1.051 63 S CB -0.173 62.916 63.200 -0.184 0.000 0.944 63 S HN 0.500 nan 8.310 nan 0.000 0.433 64 Y N 2.006 122.332 120.300 0.042 0.000 2.804 64 Y HA 0.589 5.137 4.550 -0.003 0.000 0.330 64 Y C -0.108 175.790 175.900 -0.004 0.000 1.092 64 Y CA -1.704 56.404 58.100 0.014 0.000 1.315 64 Y CB -1.071 37.392 38.460 0.005 0.000 1.188 64 Y HN 0.105 nan 8.280 nan 0.000 0.512 65 N N 4.984 123.732 118.700 0.081 0.000 2.411 65 N HA 0.081 4.818 4.740 -0.005 0.000 0.282 65 N C -2.857 172.674 175.510 0.034 0.000 1.322 65 N CA -1.669 51.406 53.050 0.040 0.000 0.943 65 N CB 0.413 38.913 38.487 0.023 0.000 1.266 65 N HN 0.299 nan 8.380 nan 0.000 0.486 66 P HA 0.167 nan 4.420 nan 0.000 0.270 66 P C -0.601 176.681 177.300 -0.031 0.000 1.242 66 P CA 0.030 63.096 63.100 -0.057 0.000 0.768 66 P CB 0.143 31.746 31.700 -0.161 0.000 0.820 67 I N -0.296 120.254 120.570 -0.033 0.000 2.828 67 I HA 0.555 4.722 4.170 -0.005 0.000 0.302 67 I C -0.926 175.166 176.117 -0.043 0.000 1.101 67 I CA -1.306 59.977 61.300 -0.028 0.000 1.031 67 I CB 1.978 39.966 38.000 -0.021 0.000 1.231 67 I HN 0.094 nan 8.210 nan 0.000 0.427 68 c N 3.983 122.556 118.600 -0.044 0.000 2.464 68 c HA 0.406 4.973 4.570 -0.005 0.000 0.370 68 c C 0.381 174.406 174.090 -0.109 0.000 1.267 68 c CA -0.399 55.891 56.329 -0.066 0.000 1.781 68 c CB -0.911 41.569 42.510 -0.050 0.000 2.431 68 c HN 0.510 nan 8.230 nan 0.000 0.556 69 K N 2.791 123.090 120.400 -0.170 0.000 2.159 69 K HA 0.378 4.695 4.320 -0.005 0.000 0.266 69 K C -0.221 176.094 176.600 -0.476 0.000 0.975 69 K CA -0.263 55.853 56.287 -0.286 0.000 0.865 69 K CB 1.617 33.933 32.500 -0.306 0.000 1.087 69 K HN 0.697 nan 8.250 nan 0.000 0.446 70 Q N 2.636 122.177 119.800 -0.432 0.000 2.256 70 Q HA 0.163 4.500 4.340 -0.005 0.000 0.254 70 Q C -0.955 174.624 176.000 -0.700 0.000 0.916 70 Q CA 0.001 55.497 55.803 -0.512 0.000 0.932 70 Q CB 0.606 29.113 28.738 -0.384 0.000 1.207 70 Q HN 0.414 nan 8.270 nan 0.000 0.426 71 H N 2.804 121.589 119.070 -0.475 0.000 2.621 71 H HA 0.448 5.001 4.556 -0.006 0.000 0.360 71 H C -1.041 173.916 175.328 -0.618 0.000 1.163 71 H CA -0.358 55.453 56.048 -0.396 0.000 1.194 71 H CB 1.067 30.720 29.762 -0.182 0.000 1.649 71 H HN 0.667 nan 8.280 nan 0.000 0.532 72 Y N -0.596 119.751 120.300 0.079 0.000 2.576 72 Y HA 0.425 4.972 4.550 -0.004 0.000 0.346 72 Y C 0.562 176.451 175.900 -0.019 0.000 1.018 72 Y CA -0.832 57.262 58.100 -0.010 0.000 1.050 72 Y CB 1.967 40.389 38.460 -0.063 0.000 1.280 72 Y HN 0.558 nan 8.280 nan 0.000 0.474 73 T N -1.282 113.352 114.554 0.134 0.000 2.930 73 T HA 0.740 5.087 4.350 -0.005 0.000 0.290 73 T C -0.982 173.750 174.700 0.053 0.000 1.052 73 T CA -1.098 61.040 62.100 0.064 0.000 1.017 73 T CB 2.234 71.122 68.868 0.034 0.000 1.137 73 T HN 0.598 nan 8.240 nan 0.000 0.511 74 Q N 0.349 120.169 119.800 0.033 0.000 2.389 74 Q HA 0.327 4.663 4.340 -0.005 0.000 0.277 74 Q C -0.853 175.168 176.000 0.034 0.000 1.082 74 Q CA -1.029 54.791 55.803 0.028 0.000 0.810 74 Q CB 2.631 31.375 28.738 0.010 0.000 1.374 74 Q HN 0.573 nan 8.270 nan 0.000 0.422 75 Q N 1.326 121.156 119.800 0.049 0.000 2.286 75 Q HA 0.109 4.446 4.340 -0.005 0.000 0.290 75 Q C -0.693 175.324 176.000 0.030 0.000 1.049 75 Q CA 0.809 56.638 55.803 0.044 0.000 0.923 75 Q CB 0.643 29.415 28.738 0.056 0.000 1.183 75 Q HN 0.479 nan 8.270 nan 0.000 0.383 76 T N 3.813 118.380 114.554 0.021 0.000 2.879 76 T HA 0.511 4.858 4.350 -0.005 0.000 0.290 76 T C -0.303 174.404 174.700 0.012 0.000 0.993 76 T CA -0.557 61.552 62.100 0.015 0.000 0.975 76 T CB 0.766 69.640 68.868 0.010 0.000 0.981 76 T HN 0.336 nan 8.240 nan 0.000 0.439 77 L N 2.831 124.060 121.223 0.011 0.000 2.313 77 L HA 0.834 5.171 4.340 -0.005 0.000 0.283 77 L C -0.011 176.863 176.870 0.006 0.000 1.013 77 L CA -0.898 53.947 54.840 0.009 0.000 0.816 77 L CB 1.481 43.545 42.059 0.010 0.000 1.236 77 L HN 0.727 nan 8.230 nan 0.000 0.419 78 A N 2.429 125.252 122.820 0.004 0.000 2.401 78 A HA 0.800 5.117 4.320 -0.005 0.000 0.310 78 A C -0.823 176.762 177.584 0.002 0.000 1.075 78 A CA -0.489 51.550 52.037 0.003 0.000 0.746 78 A CB 2.099 21.100 19.000 0.002 0.000 1.277 78 A HN 0.514 nan 8.150 nan 0.000 0.425 79 S N 1.009 116.710 115.700 0.002 0.000 2.547 79 S HA 0.678 5.145 4.470 -0.005 0.000 0.281 79 S C -1.190 173.410 174.600 0.001 0.000 1.118 79 S CA -0.456 57.745 58.200 0.001 0.000 0.947 79 S CB 0.514 63.715 63.200 0.002 0.000 1.053 79 S HN 0.543 nan 8.310 nan 0.000 0.482 80 I N 5.157 125.727 120.570 0.000 0.000 2.355 80 I HA 0.387 4.554 4.170 -0.005 0.000 0.288 80 I C 0.226 176.343 176.117 0.000 0.000 0.999 80 I CA -0.933 60.367 61.300 -0.000 0.000 1.163 80 I CB 1.281 39.281 38.000 -0.000 0.000 1.316 80 I HN 0.425 nan 8.210 nan 0.000 0.454 81 K N 3.059 123.459 120.400 0.000 0.000 2.136 81 K HA 0.157 4.474 4.320 -0.005 0.000 0.237 81 K C 1.376 177.976 176.600 -0.000 0.000 1.048 81 K CA -0.059 56.228 56.287 0.000 0.000 0.880 81 K CB 0.519 33.019 32.500 0.000 0.000 1.105 81 K HN 0.663 nan 8.250 nan 0.000 0.507 82 S N 0.027 115.727 115.700 -0.000 0.000 2.442 82 S HA -0.148 4.319 4.470 -0.005 0.000 0.236 82 S C 0.927 175.527 174.600 -0.000 0.000 1.007 82 S CA 1.404 59.604 58.200 -0.000 0.000 0.965 82 S CB -0.231 62.969 63.200 -0.000 0.000 0.773 82 S HN 0.645 nan 8.310 nan 0.000 0.504 83 D N 0.162 120.562 120.400 -0.000 0.000 2.328 83 D HA 0.238 4.875 4.640 -0.005 0.000 0.221 83 D C 1.366 177.666 176.300 -0.001 0.000 1.072 83 D CA 0.536 54.536 54.000 -0.000 0.000 0.850 83 D CB -0.447 40.353 40.800 -0.000 0.000 0.922 83 D HN 0.579 nan 8.370 nan 0.000 0.516 84 G N 1.006 109.805 108.800 -0.001 0.000 2.176 84 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.253 84 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.253 84 G C 0.065 174.964 174.900 -0.001 0.000 0.979 84 G CA 0.256 45.355 45.100 -0.001 0.000 0.641 84 G HN 0.619 nan 8.290 nan 0.000 0.530 85 E N 0.229 120.429 120.200 -0.001 0.000 2.414 85 E HA 0.359 4.706 4.350 -0.005 0.000 0.263 85 E C -0.008 176.591 176.600 -0.001 0.000 1.000 85 E CA -0.674 55.725 56.400 -0.001 0.000 0.914 85 E CB 0.348 30.048 29.700 -0.000 0.000 0.948 85 E HN 0.423 nan 8.360 nan 0.000 0.444 86 L N 4.965 126.187 121.223 -0.001 0.000 2.262 86 L HA 0.326 4.663 4.340 -0.005 0.000 0.288 86 L C -1.106 175.764 176.870 -0.000 0.000 1.035 86 L CA -0.147 54.692 54.840 -0.001 0.000 0.820 86 L CB 1.273 43.332 42.059 -0.001 0.000 1.204 86 L HN 0.528 nan 8.230 nan 0.000 0.424 87 D N 3.772 124.172 120.400 0.000 0.000 2.329 87 D HA 0.471 5.108 4.640 -0.005 0.000 0.232 87 D C -0.866 175.435 176.300 0.001 0.000 1.088 87 D CA -0.241 53.759 54.000 0.001 0.000 0.835 87 D CB 1.301 42.102 40.800 0.001 0.000 1.078 87 D HN 0.407 nan 8.370 nan 0.000 0.495 88 V N 1.694 121.609 119.914 0.001 0.000 2.495 88 V HA 0.750 4.866 4.120 -0.005 0.000 0.298 88 V C -0.616 175.480 176.094 0.003 0.000 1.031 88 V CA -0.756 61.545 62.300 0.002 0.000 0.871 88 V CB 1.668 33.492 31.823 0.001 0.000 0.988 88 V HN 0.268 nan 8.190 nan 0.000 0.432 89 V N 5.132 125.050 119.914 0.005 0.000 2.448 89 V HA 0.555 4.671 4.120 -0.005 0.000 0.295 89 V C -0.217 175.883 176.094 0.010 0.000 1.025 89 V CA -0.316 61.989 62.300 0.007 0.000 0.859 89 V CB 1.466 33.294 31.823 0.008 0.000 0.988 89 V HN 1.049 nan 8.190 nan 0.000 0.431 90 Q N 2.928 122.735 119.800 0.011 0.000 2.356 90 Q HA 0.369 4.706 4.340 -0.005 0.000 0.270 90 Q C -0.275 175.738 176.000 0.023 0.000 1.058 90 Q CA -0.536 55.276 55.803 0.015 0.000 0.802 90 Q CB 2.478 31.221 28.738 0.008 0.000 1.303 90 Q HN 0.813 nan 8.270 nan 0.000 0.444 91 N N 0.398 119.120 118.700 0.036 0.000 2.458 91 N HA -0.038 4.699 4.740 -0.005 0.000 0.258 91 N C 0.235 175.781 175.510 0.059 0.000 1.219 91 N CA -0.017 53.068 53.050 0.058 0.000 0.902 91 N CB 0.686 39.227 38.487 0.089 0.000 1.076 91 N HN 0.505 nan 8.380 nan 0.000 0.455 92 S N 2.727 118.468 115.700 0.068 0.000 2.442 92 S HA -0.109 4.358 4.470 -0.005 0.000 0.236 92 S C 0.288 174.935 174.600 0.079 0.000 1.007 92 S CA 0.504 58.737 58.200 0.054 0.000 0.965 92 S CB -0.172 63.062 63.200 0.056 0.000 0.773 92 S HN 0.551 nan 8.310 nan 0.000 0.504 93 F N 3.808 123.742 119.950 -0.027 0.000 2.438 93 F HA 0.287 4.811 4.527 -0.005 0.000 0.360 93 F C 0.334 176.116 175.800 -0.030 0.000 1.118 93 F CA -1.011 56.971 58.000 -0.030 0.000 1.164 93 F CB 0.216 39.210 39.000 -0.010 0.000 1.131 93 F HN -0.169 nan 8.300 nan 0.000 0.527 94 K N 6.913 126.915 120.400 -0.663 0.000 2.270 94 K HA 0.412 4.729 4.320 -0.005 0.000 0.276 94 K C -0.701 175.535 176.600 -0.606 0.000 1.023 94 K CA -0.343 55.628 56.287 -0.526 0.000 0.955 94 K CB 1.303 33.394 32.500 -0.683 0.000 0.975 94 K HN 0.573 nan 8.250 nan 0.000 0.471 95 I N 4.687 125.180 120.570 -0.127 0.000 2.354 95 I HA 0.199 4.366 4.170 -0.005 0.000 0.286 95 I C -2.287 173.915 176.117 0.142 0.000 1.007 95 I CA -2.705 58.596 61.300 0.001 0.000 1.167 95 I CB 1.639 39.678 38.000 0.066 0.000 1.320 95 I HN 0.251 nan 8.210 nan 0.000 0.458 96 P HA 0.002 nan 4.420 nan 0.000 0.263 96 P C 0.207 177.450 177.300 -0.095 0.000 1.195 96 P CA 0.319 63.367 63.100 -0.088 0.000 0.762 96 P CB 0.659 32.327 31.700 -0.053 0.000 0.799 97 S N 1.355 116.963 115.700 -0.152 0.000 2.663 97 S HA 0.169 4.636 4.470 -0.005 0.000 0.247 97 S C 0.315 174.863 174.600 -0.086 0.000 1.074 97 S CA -0.087 58.064 58.200 -0.082 0.000 0.955 97 S CB 0.083 63.261 63.200 -0.036 0.000 0.901 97 S HN 0.506 nan 8.310 nan 0.000 0.505 98 C N 1.539 120.779 119.300 -0.099 0.000 2.642 98 C HA 0.737 5.194 4.460 -0.005 0.000 0.344 98 C C -0.870 174.057 174.990 -0.105 0.000 1.110 98 C CA -0.796 58.188 59.018 -0.056 0.000 1.298 98 C CB 0.515 28.279 27.740 0.040 0.000 1.827 98 C HN 0.664 nan 8.230 nan 0.000 0.467 99 c N 8.646 127.171 118.600 -0.126 0.000 2.258 99 c HA 0.728 5.295 4.570 -0.005 0.000 0.321 99 c C -0.194 173.837 174.090 -0.099 0.000 1.168 99 c CA -0.326 55.909 56.329 -0.157 0.000 1.531 99 c CB -0.988 41.434 42.510 -0.146 0.000 2.095 99 c HN 0.950 nan 8.230 nan 0.000 0.449 100 K N 3.651 124.001 120.400 -0.083 0.000 2.395 100 K HA 0.632 4.949 4.320 -0.005 0.000 0.245 100 K C -0.889 175.694 176.600 -0.028 0.000 1.017 100 K CA -0.609 55.671 56.287 -0.012 0.000 0.852 100 K CB 1.001 33.537 32.500 0.059 0.000 1.311 100 K HN 0.427 nan 8.250 nan 0.000 0.452 101 c N 1.452 120.052 118.600 -0.001 0.000 2.499 101 c HA 0.623 5.190 4.570 -0.005 0.000 0.386 101 c C 0.120 174.187 174.090 -0.039 0.000 1.293 101 c CA -0.110 56.203 56.329 -0.026 0.000 1.884 101 c CB -1.063 41.432 42.510 -0.025 0.000 2.509 101 c HN 0.727 nan 8.230 nan 0.000 0.566 102 A N 7.277 130.068 122.820 -0.048 0.000 2.288 102 A HA 0.729 5.046 4.320 -0.005 0.000 0.320 102 A C -0.723 176.825 177.584 -0.060 0.000 1.217 102 A CA -0.457 51.556 52.037 -0.039 0.000 0.840 102 A CB 0.493 19.484 19.000 -0.015 0.000 1.179 102 A HN 0.925 nan 8.150 nan 0.000 0.504 103 L N 2.136 123.309 121.223 -0.083 0.000 2.322 103 L HA 0.436 4.773 4.340 -0.005 0.000 0.279 103 L C 0.844 177.693 176.870 -0.036 0.000 1.036 103 L CA -0.613 54.176 54.840 -0.085 0.000 0.807 103 L CB 1.771 43.688 42.059 -0.238 0.000 1.226 103 L HN 0.765 nan 8.230 nan 0.000 0.433 104 K N 2.460 122.903 120.400 0.071 0.000 2.307 104 K HA 0.193 4.510 4.320 -0.005 0.000 0.240 104 K C -0.418 176.235 176.600 0.088 0.000 1.214 104 K CA -0.009 56.328 56.287 0.082 0.000 1.149 104 K CB -0.001 32.568 32.500 0.114 0.000 1.668 104 K HN 0.709 nan 8.250 nan 0.000 0.314 105 T N -0.696 113.832 114.554 -0.045 0.000 2.624 105 T HA 0.574 4.920 4.350 -0.005 0.000 0.223 105 T C 0.367 175.047 174.700 -0.033 0.000 0.992 105 T CA -0.515 61.532 62.100 -0.087 0.000 1.111 105 T CB 0.909 69.603 68.868 -0.289 0.000 2.611 105 T HN 0.490 nan 8.240 nan 0.000 0.489 106 G N 0.000 108.769 108.800 -0.052 0.000 5.446 106 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 106 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 106 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925