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 1f93_1_C DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFXTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSXT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.304 175.328 -0.040 0.000 0.993 6 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 6 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 7 R N 2.740 123.149 120.500 -0.152 0.000 2.421 7 R HA 0.181 4.521 4.340 -0.000 0.000 0.305 7 R C -0.418 175.889 176.300 0.013 0.000 1.039 7 R CA -0.343 55.761 56.100 0.006 0.000 1.003 7 R CB 0.251 30.474 30.300 -0.129 0.000 0.959 7 R HN 0.361 nan 8.270 nan 0.000 0.427 8 L N 4.230 125.478 121.223 0.040 0.000 2.698 8 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 8 L C 1.005 177.875 176.870 -0.001 0.000 1.154 8 L CA 0.319 55.166 54.840 0.012 0.000 0.964 8 L CB 0.293 42.356 42.059 0.006 0.000 1.272 8 L HN 0.656 nan 8.230 nan 0.000 0.483 9 S N 2.753 118.447 115.700 -0.009 0.000 2.573 9 S HA 0.180 4.650 4.470 -0.000 0.000 0.277 9 S C 1.512 176.108 174.600 -0.007 0.000 1.346 9 S CA 0.056 58.250 58.200 -0.011 0.000 1.034 9 S CB 1.283 64.475 63.200 -0.014 0.000 0.879 9 S HN 0.708 nan 8.310 nan 0.000 0.528 10 A N 3.458 126.274 122.820 -0.005 0.000 2.023 10 A HA -0.220 4.099 4.320 -0.000 0.000 0.223 10 A C 1.874 179.455 177.584 -0.004 0.000 1.180 10 A CA 2.378 54.414 52.037 -0.003 0.000 0.659 10 A CB -0.935 18.064 19.000 -0.002 0.000 0.817 10 A HN 0.973 nan 8.150 nan 0.000 0.466 11 E N -0.600 119.597 120.200 -0.006 0.000 2.072 11 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 11 E C 2.016 178.612 176.600 -0.007 0.000 0.985 11 E CA 1.285 57.681 56.400 -0.006 0.000 0.801 11 E CB -0.201 29.495 29.700 -0.007 0.000 0.750 11 E HN 0.786 nan 8.360 nan 0.000 0.452 12 E N 0.864 121.058 120.200 -0.008 0.000 2.072 12 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 12 E C 2.184 178.777 176.600 -0.012 0.000 0.982 12 E CA 0.514 56.908 56.400 -0.011 0.000 0.803 12 E CB -0.013 29.681 29.700 -0.010 0.000 0.755 12 E HN 0.138 nan 8.360 nan 0.000 0.453 13 R N 1.020 121.514 120.500 -0.009 0.000 2.091 13 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 13 R C 2.090 178.385 176.300 -0.008 0.000 1.136 13 R CA 1.336 57.431 56.100 -0.008 0.000 0.959 13 R CB -0.318 29.981 30.300 -0.001 0.000 0.856 13 R HN 0.247 nan 8.270 nan 0.000 0.437 14 D N 0.258 120.655 120.400 -0.006 0.000 2.263 14 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 14 D C 1.662 177.958 176.300 -0.006 0.000 0.971 14 D CA 1.543 55.541 54.000 -0.004 0.000 0.867 14 D CB 0.416 41.214 40.800 -0.003 0.000 0.929 14 D HN 0.413 nan 8.370 nan 0.000 0.492 15 Q N -0.432 119.362 119.800 -0.010 0.000 2.281 15 Q HA 0.257 4.597 4.340 -0.000 0.000 0.215 15 Q C 1.964 177.954 176.000 -0.016 0.000 0.867 15 Q CA -0.070 55.727 55.803 -0.011 0.000 0.940 15 Q CB 0.152 28.884 28.738 -0.010 0.000 1.111 15 Q HN 0.334 nan 8.270 nan 0.000 0.513 16 L N -1.195 120.015 121.223 -0.022 0.000 2.624 16 L HA 0.243 4.582 4.340 -0.000 0.000 0.222 16 L C 2.297 179.141 176.870 -0.044 0.000 1.046 16 L CA 0.237 55.056 54.840 -0.035 0.000 0.872 16 L CB 0.151 42.185 42.059 -0.043 0.000 1.190 16 L HN 0.246 nan 8.230 nan 0.000 0.487 17 L N 0.489 121.691 121.223 -0.034 0.000 2.109 17 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 17 L C -0.288 176.574 176.870 -0.013 0.000 1.086 17 L CA 1.152 55.972 54.840 -0.033 0.000 0.760 17 L CB -1.636 40.413 42.059 -0.016 0.000 0.910 17 L HN 0.151 nan 8.230 nan 0.000 0.437 18 P HA -0.191 nan 4.420 nan 0.000 0.215 18 P C 1.083 178.392 177.300 0.015 0.000 1.163 18 P CA 1.462 64.565 63.100 0.006 0.000 0.894 18 P CB -0.105 31.596 31.700 0.002 0.000 0.791 19 N N -0.906 117.799 118.700 0.008 0.000 2.205 19 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 19 N C 1.730 177.269 175.510 0.050 0.000 1.015 19 N CA 1.129 54.192 53.050 0.021 0.000 0.862 19 N CB -0.626 37.866 38.487 0.008 0.000 0.986 19 N HN 0.238 nan 8.380 nan 0.000 0.429 20 L N 0.284 121.525 121.223 0.031 0.000 2.095 20 L HA 0.001 4.341 4.340 -0.000 0.000 0.204 20 L C 2.563 179.569 176.870 0.227 0.000 1.080 20 L CA 0.524 55.420 54.840 0.093 0.000 0.759 20 L CB -0.234 41.716 42.059 -0.182 0.000 0.914 20 L HN 0.021 nan 8.230 nan 0.000 0.439 21 R N 1.446 122.014 120.500 0.112 0.000 2.081 21 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 21 R C 1.968 178.304 176.300 0.059 0.000 1.131 21 R CA 1.648 57.798 56.100 0.083 0.000 0.960 21 R CB -0.608 29.714 30.300 0.037 0.000 0.856 21 R HN 0.259 nan 8.270 nan 0.000 0.436 22 A N -0.461 122.390 122.820 0.053 0.000 2.255 22 A HA 0.096 4.416 4.320 -0.000 0.000 0.206 22 A C 1.217 178.828 177.584 0.045 0.000 1.193 22 A CA 0.992 53.050 52.037 0.035 0.000 0.794 22 A CB 0.005 19.022 19.000 0.028 0.000 0.794 22 A HN 0.212 nan 8.150 nan 0.000 0.481 23 V N -2.651 117.312 119.914 0.083 0.000 3.485 23 V HA 0.396 4.515 4.120 -0.000 0.000 0.280 23 V C 1.497 177.591 176.094 0.000 0.000 1.495 23 V CA 0.728 63.080 62.300 0.085 0.000 1.018 23 V CB 0.417 32.356 31.823 0.194 0.000 0.818 23 V HN 0.848 nan 8.190 nan 0.000 0.436 24 G N -1.051 107.728 108.800 -0.034 0.000 2.318 24 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.172 24 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.172 24 G C -0.253 174.447 174.900 -0.333 0.000 1.002 24 G CA -0.590 44.382 45.100 -0.214 0.000 0.697 24 G HN 0.313 nan 8.290 nan 0.000 0.483 25 W N 1.669 122.856 121.300 -0.189 0.000 2.202 25 W HA 0.704 5.364 4.660 0.000 0.000 0.332 25 W C 0.429 176.758 176.519 -0.317 0.000 1.263 25 W CA -0.178 57.018 57.345 -0.247 0.000 1.223 25 W CB 0.597 29.985 29.460 -0.120 0.000 1.128 25 W HN -0.038 nan 8.180 nan 0.000 0.573 26 N N 1.203 119.718 118.700 -0.308 0.000 2.284 26 N HA 0.178 4.917 4.740 -0.000 0.000 0.289 26 N C -1.432 173.959 175.510 -0.198 0.000 1.179 26 N CA -0.915 51.928 53.050 -0.345 0.000 0.774 26 N CB 2.004 40.133 38.487 -0.597 0.000 1.548 26 N HN 0.439 nan 8.380 nan 0.000 0.473 27 E N 0.970 121.171 120.200 0.001 0.000 2.290 27 E HA 0.124 4.474 4.350 -0.000 0.000 0.277 27 E C -0.231 176.520 176.600 0.253 0.000 1.035 27 E CA -0.523 55.950 56.400 0.120 0.000 0.873 27 E CB 1.002 30.756 29.700 0.090 0.000 1.029 27 E HN 0.218 nan 8.360 nan 0.000 0.419 28 L N 3.433 124.878 121.223 0.370 0.000 2.453 28 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 28 L C -0.037 176.967 176.870 0.224 0.000 1.182 28 L CA 0.540 55.632 54.840 0.420 0.000 0.858 28 L CB 0.461 42.728 42.059 0.347 0.000 1.120 28 L HN 0.478 nan 8.230 nan 0.000 0.474 29 E N 4.051 124.359 120.200 0.180 0.000 2.217 29 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 29 E C 0.699 177.340 176.600 0.068 0.000 1.068 29 E CA 0.670 57.134 56.400 0.106 0.000 0.882 29 E CB 0.261 30.012 29.700 0.085 0.000 1.039 29 E HN 0.915 nan 8.360 nan 0.000 0.418 30 G N 3.877 112.713 108.800 0.060 0.000 2.131 30 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.201 30 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.201 30 G C 0.138 175.064 174.900 0.042 0.000 1.000 30 G CA 0.015 45.139 45.100 0.041 0.000 0.680 30 G HN 0.515 nan 8.290 nan 0.000 0.514 31 R N -0.172 120.365 120.500 0.062 0.000 4.167 31 R HA 0.258 4.598 4.340 -0.000 0.000 0.253 31 R C -1.577 174.772 176.300 0.083 0.000 1.057 31 R CA -0.614 55.522 56.100 0.060 0.000 1.305 31 R CB 0.441 30.776 30.300 0.059 0.000 1.245 31 R HN 0.071 nan 8.270 nan 0.000 0.550 32 D N 3.227 123.667 120.400 0.067 0.000 2.426 32 D HA 0.300 4.939 4.640 -0.000 0.000 0.271 32 D C -1.126 175.231 176.300 0.095 0.000 1.376 32 D CA 1.321 55.365 54.000 0.074 0.000 1.149 32 D CB 0.368 41.202 40.800 0.057 0.000 1.118 32 D HN 0.639 nan 8.370 nan 0.000 0.529 33 A N 3.151 126.046 122.820 0.125 0.000 2.608 33 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 33 A C -0.762 176.948 177.584 0.210 0.000 1.066 33 A CA -0.903 51.229 52.037 0.159 0.000 0.676 33 A CB 0.849 19.956 19.000 0.179 0.000 1.277 33 A HN 0.441 nan 8.150 nan 0.000 0.413 34 I N -1.013 119.698 120.570 0.234 0.000 2.648 34 I HA 0.994 5.164 4.170 -0.000 0.000 0.304 34 I C -0.673 175.750 176.117 0.509 0.000 1.009 34 I CA -0.880 60.598 61.300 0.296 0.000 1.114 34 I CB 1.829 39.951 38.000 0.203 0.000 1.293 34 I HN 0.869 nan 8.210 nan 0.000 0.449 35 F N 2.162 122.344 119.950 0.387 0.000 2.626 35 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 35 F C -1.258 174.454 175.800 -0.148 0.000 1.088 35 F CA -1.013 57.098 58.000 0.185 0.000 0.949 35 F CB 1.832 40.877 39.000 0.075 0.000 1.322 35 F HN 0.744 nan 8.300 nan 0.000 0.461 36 K N 2.374 122.564 120.400 -0.350 0.000 2.575 36 K HA 0.299 4.618 4.320 -0.000 0.000 0.255 36 K C -1.942 174.334 176.600 -0.541 0.000 0.953 36 K CA -0.650 55.190 56.287 -0.745 0.000 0.840 36 K CB 2.026 33.519 32.500 -1.678 0.000 1.303 36 K HN 0.895 nan 8.250 nan 0.000 0.438 37 Q N 3.285 122.879 119.800 -0.344 0.000 2.286 37 Q HA 0.385 4.725 4.340 -0.000 0.000 0.257 37 Q C -1.680 174.087 176.000 -0.390 0.000 0.941 37 Q CA 0.207 55.948 55.803 -0.103 0.000 0.912 37 Q CB 0.532 29.351 28.738 0.135 0.000 1.192 37 Q HN 0.414 nan 8.270 nan 0.000 0.410 38 F N 2.172 122.099 119.950 -0.039 0.000 2.522 38 F HA 0.451 4.978 4.527 -0.000 0.000 0.324 38 F C -0.386 175.243 175.800 -0.285 0.000 1.077 38 F CA -0.626 57.222 58.000 -0.253 0.000 0.944 38 F CB 1.832 40.647 39.000 -0.308 0.000 1.175 38 F HN 0.601 nan 8.300 nan 0.000 0.468 39 H N 1.651 120.424 119.070 -0.495 0.000 2.667 39 H HA 0.629 5.185 4.556 -0.000 0.000 0.353 39 H C -1.193 173.697 175.328 -0.729 0.000 1.072 39 H CA -0.652 55.165 56.048 -0.386 0.000 1.214 39 H CB 1.423 31.066 29.762 -0.199 0.000 1.600 39 H HN 0.382 nan 8.280 nan 0.000 0.527 40 F N 0.289 120.229 119.950 -0.017 0.000 2.782 40 F HA 0.427 4.954 4.527 -0.000 0.000 0.366 40 F C 1.719 177.497 175.800 -0.036 0.000 1.171 40 F CA -0.555 57.411 58.000 -0.057 0.000 1.064 40 F CB 0.172 39.087 39.000 -0.141 0.000 1.449 40 F HN 0.497 nan 8.300 nan 0.000 0.520 41 K N -0.299 120.205 120.400 0.173 0.000 2.025 41 K HA 0.074 4.393 4.320 -0.000 0.000 0.207 41 K C -0.016 176.593 176.600 0.015 0.000 1.049 41 K CA 2.383 58.721 56.287 0.085 0.000 0.933 41 K CB -1.181 31.360 32.500 0.068 0.000 0.714 41 K HN 0.805 nan 8.250 nan 0.000 0.438 42 D N -5.337 115.001 120.400 -0.104 0.000 2.692 42 D HA 0.302 4.942 4.640 -0.000 0.000 0.303 42 D C 0.378 176.383 176.300 -0.492 0.000 1.278 42 D CA -0.454 53.298 54.000 -0.414 0.000 0.852 42 D CB -0.216 40.492 40.800 -0.153 0.000 1.375 42 D HN -0.066 nan 8.370 nan 0.000 0.453 43 F N 1.073 120.490 119.950 -0.888 0.000 2.095 43 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 43 F C 1.635 177.324 175.800 -0.186 0.000 1.104 43 F CA 1.847 59.586 58.000 -0.436 0.000 1.232 43 F CB -0.468 38.408 39.000 -0.206 0.000 0.987 43 F HN 0.260 nan 8.300 nan 0.000 0.475 44 N N 0.706 119.306 118.700 -0.167 0.000 2.036 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.195 44 N C 1.956 177.318 175.510 -0.246 0.000 1.037 44 N CA 1.590 54.530 53.050 -0.184 0.000 0.855 44 N CB -0.506 37.957 38.487 -0.040 0.000 1.033 44 N HN 0.292 nan 8.380 nan 0.000 0.423 45 R N 1.112 121.478 120.500 -0.223 0.000 2.073 45 R HA 0.029 4.369 4.340 -0.000 0.000 0.234 45 R C 2.265 178.258 176.300 -0.512 0.000 1.134 45 R CA 1.123 57.064 56.100 -0.266 0.000 0.952 45 R CB -1.217 28.996 30.300 -0.145 0.000 0.850 45 R HN 0.268 nan 8.270 nan 0.000 0.433 46 A N 0.465 122.967 122.820 -0.529 0.000 1.892 46 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 46 A C 2.089 179.360 177.584 -0.521 0.000 1.188 46 A CA 1.489 53.165 52.037 -0.602 0.000 0.631 46 A CB -0.739 18.093 19.000 -0.280 0.000 0.822 46 A HN 0.303 nan 8.150 nan 0.000 0.447 47 F N 0.570 120.077 119.950 -0.738 0.000 2.456 47 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 47 F C 2.269 177.817 175.800 -0.419 0.000 1.104 47 F CA 0.776 58.375 58.000 -0.668 0.000 1.435 47 F CB -0.290 38.157 39.000 -0.922 0.000 1.078 47 F HN 0.229 nan 8.300 nan 0.000 0.546 48 G N 0.106 108.738 108.800 -0.280 0.000 2.402 48 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 48 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 48 G C 0.839 175.593 174.900 -0.244 0.000 1.162 48 G CA 0.199 45.178 45.100 -0.202 0.000 0.777 48 G HN 0.275 nan 8.290 nan 0.000 0.539 52 R N 1.239 121.646 120.500 -0.156 0.000 2.080 52 R HA -0.013 4.326 4.340 -0.000 0.000 0.236 52 R C 2.243 178.525 176.300 -0.029 0.000 1.137 52 R CA 1.714 57.786 56.100 -0.047 0.000 0.943 52 R CB -0.778 29.520 30.300 -0.003 0.000 0.846 52 R HN 0.211 nan 8.270 nan 0.000 0.431 53 V N 1.316 121.155 119.914 -0.125 0.000 2.392 53 V HA -0.273 3.846 4.120 -0.000 0.000 0.249 53 V C 2.500 178.495 176.094 -0.165 0.000 1.059 53 V CA 1.959 64.182 62.300 -0.129 0.000 1.051 53 V CB -0.804 30.868 31.823 -0.251 0.000 0.658 53 V HN 0.441 nan 8.190 nan 0.000 0.455 54 A N -0.203 122.597 122.820 -0.033 0.000 1.902 54 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 54 A C 2.220 179.748 177.584 -0.094 0.000 1.181 54 A CA 1.844 53.876 52.037 -0.008 0.000 0.623 54 A CB -0.535 18.526 19.000 0.103 0.000 0.818 54 A HN 0.506 nan 8.150 nan 0.000 0.443 55 L N -1.107 120.053 121.223 -0.105 0.000 2.083 55 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 55 L C 2.860 179.597 176.870 -0.222 0.000 1.083 55 L CA 1.759 56.528 54.840 -0.119 0.000 0.752 55 L CB -0.401 41.611 42.059 -0.079 0.000 0.899 55 L HN 0.506 nan 8.230 nan 0.000 0.433 56 Q N 0.169 119.740 119.800 -0.381 0.000 2.123 56 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 56 Q C 2.165 177.888 176.000 -0.461 0.000 0.966 56 Q CA 1.702 57.134 55.803 -0.618 0.000 0.845 56 Q CB -0.171 27.724 28.738 -1.405 0.000 0.907 56 Q HN 0.409 nan 8.270 nan 0.000 0.439 57 A N 0.469 123.045 122.820 -0.406 0.000 1.978 57 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 57 A C 2.019 179.337 177.584 -0.444 0.000 1.170 57 A CA 1.724 53.489 52.037 -0.453 0.000 0.636 57 A CB -0.719 18.012 19.000 -0.449 0.000 0.810 57 A HN 0.641 nan 8.150 nan 0.000 0.448 58 E N 0.088 120.142 120.200 -0.244 0.000 2.047 58 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 58 E C 1.879 178.394 176.600 -0.141 0.000 0.987 58 E CA 1.381 57.710 56.400 -0.119 0.000 0.799 58 E CB -0.137 29.535 29.700 -0.048 0.000 0.752 58 E HN 0.625 nan 8.360 nan 0.000 0.449 59 K N 0.122 120.419 120.400 -0.171 0.000 2.147 59 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 59 K C 2.117 178.624 176.600 -0.154 0.000 1.049 59 K CA 1.114 57.312 56.287 -0.148 0.000 0.936 59 K CB -0.024 32.375 32.500 -0.168 0.000 0.722 59 K HN 0.254 nan 8.250 nan 0.000 0.446 60 L N -0.061 121.039 121.223 -0.205 0.000 2.446 60 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 60 L C 0.208 176.982 176.870 -0.159 0.000 1.116 60 L CA 0.130 54.863 54.840 -0.179 0.000 0.844 60 L CB -0.160 41.782 42.059 -0.195 0.000 0.970 60 L HN 0.233 nan 8.230 nan 0.000 0.457 61 D N -0.479 119.796 120.400 -0.208 0.000 2.870 61 D HA -0.265 4.375 4.640 -0.000 0.000 0.228 61 D C -0.063 176.132 176.300 -0.175 0.000 1.147 61 D CA 0.751 54.663 54.000 -0.147 0.000 0.757 61 D CB -0.973 39.800 40.800 -0.045 0.000 1.091 61 D HN 0.462 nan 8.370 nan 0.000 0.429 62 H N -0.646 118.094 119.070 -0.549 0.000 2.667 62 H HA 0.613 5.169 4.556 -0.000 0.000 0.353 62 H C -0.956 173.952 175.328 -0.700 0.000 1.072 62 H CA -0.583 55.207 56.048 -0.430 0.000 1.214 62 H CB 0.823 30.418 29.762 -0.279 0.000 1.600 62 H HN 0.160 nan 8.280 nan 0.000 0.527 63 H N 4.170 122.910 119.070 -0.549 0.000 2.622 63 H HA 0.395 4.950 4.556 -0.000 0.000 0.363 63 H C -2.250 172.715 175.328 -0.604 0.000 1.151 63 H CA -1.888 53.853 56.048 -0.512 0.000 1.184 63 H CB 1.338 30.898 29.762 -0.337 0.000 1.643 63 H HN 0.522 nan 8.280 nan 0.000 0.531 64 P HA 0.162 nan 4.420 nan 0.000 0.278 64 P C -0.749 176.310 177.300 -0.401 0.000 1.258 64 P CA -0.641 62.149 63.100 -0.517 0.000 0.811 64 P CB 1.423 32.686 31.700 -0.729 0.000 1.063 65 E N 1.230 121.373 120.200 -0.096 0.000 2.070 65 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 65 E C -0.887 175.908 176.600 0.325 0.000 0.926 65 E CA -0.459 56.006 56.400 0.109 0.000 0.760 65 E CB 0.303 30.098 29.700 0.158 0.000 1.133 65 E HN 0.372 nan 8.360 nan 0.000 0.420 66 W N 3.301 124.732 121.300 0.220 0.000 2.761 66 W HA 0.600 5.260 4.660 -0.000 0.000 0.340 66 W C -1.558 175.170 176.519 0.348 0.000 1.072 66 W CA -2.276 55.242 57.345 0.288 0.000 1.215 66 W CB -0.158 29.435 29.460 0.220 0.000 1.420 66 W HN 0.245 nan 8.180 nan 0.000 0.519 67 F N 3.641 123.839 119.950 0.413 0.000 2.507 67 F HA 0.518 5.045 4.527 -0.000 0.000 0.325 67 F C -1.010 174.901 175.800 0.186 0.000 1.116 67 F CA -0.745 57.398 58.000 0.238 0.000 0.930 67 F CB 1.452 40.571 39.000 0.199 0.000 1.146 67 F HN 0.490 nan 8.300 nan 0.000 0.447 68 N N 4.476 122.883 118.700 -0.489 0.000 2.296 68 N HA 0.630 5.370 4.740 -0.000 0.000 0.294 68 N C -2.186 173.026 175.510 -0.496 0.000 1.033 68 N CA -0.501 52.333 53.050 -0.359 0.000 0.839 68 N CB 2.189 40.590 38.487 -0.143 0.000 1.395 68 N HN 0.360 nan 8.380 nan 0.000 0.479 69 V N 5.673 125.426 119.914 -0.270 0.000 2.439 69 V HA 0.330 4.450 4.120 -0.000 0.000 0.277 69 V C -0.207 175.969 176.094 0.136 0.000 1.008 69 V CA -0.461 61.765 62.300 -0.123 0.000 0.846 69 V CB -0.319 31.438 31.823 -0.110 0.000 1.031 69 V HN 0.897 nan 8.190 nan 0.000 0.441 70 Y N 4.830 125.173 120.300 0.070 0.000 2.819 70 Y HA -0.450 4.100 4.550 -0.000 0.000 0.471 70 Y C 1.726 177.783 175.900 0.260 0.000 1.148 70 Y CA 2.620 60.831 58.100 0.185 0.000 2.713 70 Y CB -0.710 37.786 38.460 0.059 0.000 1.168 70 Y HN 0.749 nan 8.280 nan 0.000 0.618 71 N N 1.853 120.499 118.700 -0.091 0.000 2.280 71 N HA 0.110 4.850 4.740 -0.000 0.000 0.192 71 N C -0.764 174.721 175.510 -0.042 0.000 1.109 71 N CA 0.456 53.421 53.050 -0.143 0.000 0.855 71 N CB 0.127 38.520 38.487 -0.156 0.000 0.974 71 N HN 0.564 nan 8.380 nan 0.000 0.482 72 K N 0.826 121.174 120.400 -0.086 0.000 2.265 72 K HA 0.470 4.790 4.320 -0.000 0.000 0.267 72 K C -1.056 175.571 176.600 0.046 0.000 0.994 72 K CA -0.660 55.517 56.287 -0.184 0.000 0.860 72 K CB 2.730 35.072 32.500 -0.263 0.000 1.099 72 K HN -0.176 nan 8.250 nan 0.000 0.448 73 V N 3.551 123.582 119.914 0.195 0.000 2.409 73 V HA 0.112 4.232 4.120 -0.000 0.000 0.290 73 V C -0.490 175.893 176.094 0.482 0.000 1.017 73 V CA -0.888 61.610 62.300 0.329 0.000 0.841 73 V CB 1.022 33.105 31.823 0.434 0.000 1.003 73 V HN 0.769 nan 8.190 nan 0.000 0.426 74 H N 6.202 125.513 119.070 0.401 0.000 2.552 74 H HA 0.589 5.145 4.556 0.000 0.000 0.311 74 H C -1.123 174.507 175.328 0.504 0.000 1.071 74 H CA -0.382 55.919 56.048 0.421 0.000 1.307 74 H CB 1.293 31.282 29.762 0.378 0.000 1.416 74 H HN 0.559 nan 8.280 nan 0.000 0.464 75 I N 4.430 125.124 120.570 0.208 0.000 2.474 75 I HA 0.175 4.345 4.170 -0.000 0.000 0.294 75 I C -0.089 176.204 176.117 0.294 0.000 1.005 75 I CA -0.560 60.970 61.300 0.383 0.000 1.113 75 I CB 2.126 40.459 38.000 0.555 0.000 1.289 75 I HN 0.475 nan 8.210 nan 0.000 0.436 76 T N 6.891 121.661 114.554 0.360 0.000 2.841 76 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 76 T C -0.483 174.383 174.700 0.276 0.000 0.991 76 T CA -0.492 61.828 62.100 0.368 0.000 0.966 76 T CB 1.336 70.410 68.868 0.342 0.000 0.962 76 T HN 0.270 nan 8.240 nan 0.000 0.438 77 L N 3.296 124.687 121.223 0.279 0.000 2.341 77 L HA 0.838 5.178 4.340 -0.000 0.000 0.278 77 L C 0.139 177.100 176.870 0.151 0.000 1.005 77 L CA -0.533 54.401 54.840 0.156 0.000 0.818 77 L CB 1.747 43.870 42.059 0.106 0.000 1.259 77 L HN 0.899 nan 8.230 nan 0.000 0.418 78 S N -0.467 115.316 115.700 0.138 0.000 2.669 78 S HA 0.310 4.780 4.470 -0.000 0.000 0.266 78 S C -0.118 174.594 174.600 0.186 0.000 1.149 78 S CA -0.011 58.279 58.200 0.149 0.000 0.842 78 S CB 1.547 64.827 63.200 0.132 0.000 1.160 78 S HN 0.604 nan 8.310 nan 0.000 0.487 79 T N -2.165 112.495 114.554 0.176 0.000 3.145 79 T HA 0.304 4.653 4.350 -0.000 0.000 0.281 79 T C 0.202 175.036 174.700 0.224 0.000 1.003 79 T CA 0.552 62.770 62.100 0.197 0.000 0.901 79 T CB -0.719 68.224 68.868 0.125 0.000 1.112 79 T HN 1.416 nan 8.240 nan 0.000 0.535 80 H N 2.502 121.618 119.070 0.076 0.000 3.299 80 H HA -0.183 4.373 4.556 -0.000 0.000 0.284 80 H C 0.290 175.654 175.328 0.061 0.000 0.780 80 H CA 1.351 57.436 56.048 0.062 0.000 0.870 80 H CB -0.980 28.811 29.762 0.049 0.000 1.479 80 H HN 0.844 nan 8.280 nan 0.000 0.308 81 E N 2.568 122.710 120.200 -0.096 0.000 2.216 81 E HA -0.297 4.053 4.350 -0.000 0.000 0.219 81 E C 0.863 177.529 176.600 0.111 0.000 1.317 81 E CA 1.014 57.409 56.400 -0.008 0.000 0.716 81 E CB -1.147 28.527 29.700 -0.044 0.000 1.135 81 E HN 0.569 nan 8.360 nan 0.000 0.359 82 C N -0.940 118.437 119.300 0.128 0.000 2.508 82 C HA 0.714 5.174 4.460 -0.000 0.000 0.303 82 C C 1.576 176.652 174.990 0.144 0.000 1.496 82 C CA 0.970 60.084 59.018 0.159 0.000 2.041 82 C CB 0.328 28.184 27.740 0.194 0.000 2.011 82 C HN 0.750 nan 8.230 nan 0.000 0.655 83 A N -1.450 121.466 122.820 0.160 0.000 2.500 83 A HA 0.562 4.882 4.320 -0.000 0.000 0.210 83 A C 1.049 178.693 177.584 0.100 0.000 1.342 83 A CA 1.278 53.368 52.037 0.088 0.000 1.079 83 A CB -0.714 18.262 19.000 -0.041 0.000 1.112 83 A HN 2.017 nan 8.150 nan 0.000 0.470 84 G N -0.058 108.812 108.800 0.116 0.000 3.138 84 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.247 84 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.247 84 G C -0.327 174.638 174.900 0.108 0.000 1.642 84 G CA -0.072 45.083 45.100 0.091 0.000 1.087 84 G HN 0.873 nan 8.290 nan 0.000 0.558 85 L N 2.294 123.575 121.223 0.097 0.000 2.319 85 L HA 0.625 4.964 4.340 -0.000 0.000 0.281 85 L C 0.779 177.695 176.870 0.077 0.000 1.005 85 L CA -0.181 54.701 54.840 0.069 0.000 0.828 85 L CB 1.885 43.969 42.059 0.041 0.000 1.227 85 L HN 0.857 nan 8.230 nan 0.000 0.415 86 S N 0.708 116.408 115.700 -0.001 0.000 2.745 86 S HA 0.269 4.739 4.470 -0.000 0.000 0.292 86 S C 0.743 175.270 174.600 -0.121 0.000 1.133 86 S CA -0.750 57.416 58.200 -0.056 0.000 0.998 86 S CB 1.697 64.622 63.200 -0.459 0.000 1.087 86 S HN 0.691 nan 8.310 nan 0.000 0.551 87 E N 0.132 120.263 120.200 -0.114 0.000 2.265 87 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 87 E C 2.022 178.510 176.600 -0.187 0.000 0.996 87 E CA 0.714 57.043 56.400 -0.117 0.000 0.832 87 E CB -0.019 29.631 29.700 -0.082 0.000 0.756 87 E HN 0.565 nan 8.360 nan 0.000 0.491 88 R N 0.388 120.697 120.500 -0.318 0.000 2.075 88 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 88 R C 1.862 177.972 176.300 -0.316 0.000 1.126 88 R CA 1.459 57.295 56.100 -0.440 0.000 0.963 88 R CB -0.086 29.667 30.300 -0.911 0.000 0.858 88 R HN 0.246 nan 8.270 nan 0.000 0.435 89 D N 0.623 120.867 120.400 -0.260 0.000 2.117 89 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 89 D C 1.917 178.132 176.300 -0.142 0.000 0.987 89 D CA 1.068 55.038 54.000 -0.050 0.000 0.829 89 D CB 0.029 40.827 40.800 -0.004 0.000 0.961 89 D HN 0.124 nan 8.370 nan 0.000 0.460 90 I N 1.686 122.161 120.570 -0.158 0.000 2.252 90 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 90 I C 2.023 178.057 176.117 -0.139 0.000 1.102 90 I CA 0.851 62.047 61.300 -0.174 0.000 1.385 90 I CB -1.150 36.774 38.000 -0.127 0.000 1.064 90 I HN -0.016 nan 8.210 nan 0.000 0.414 91 N N 1.148 119.782 118.700 -0.109 0.000 2.043 91 N HA -0.189 4.550 4.740 -0.000 0.000 0.193 91 N C 1.937 177.429 175.510 -0.029 0.000 1.037 91 N CA 1.134 54.144 53.050 -0.067 0.000 0.851 91 N CB -0.658 37.778 38.487 -0.086 0.000 1.027 91 N HN 0.202 nan 8.380 nan 0.000 0.422 92 L N 1.334 122.532 121.223 -0.042 0.000 2.042 92 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 92 L C 2.140 179.030 176.870 0.032 0.000 1.076 92 L CA 1.564 56.399 54.840 -0.009 0.000 0.749 92 L CB -1.021 41.035 42.059 -0.004 0.000 0.893 92 L HN 0.154 nan 8.230 nan 0.000 0.432 93 A N -1.497 121.260 122.820 -0.105 0.000 1.883 93 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 93 A C 2.375 179.958 177.584 -0.001 0.000 1.186 93 A CA 2.070 53.969 52.037 -0.230 0.000 0.624 93 A CB -0.988 17.523 19.000 -0.814 0.000 0.822 93 A HN 0.539 nan 8.150 nan 0.000 0.444 94 S N -1.029 114.661 115.700 -0.018 0.000 2.359 94 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 94 S C 1.689 176.361 174.600 0.120 0.000 1.035 94 S CA 1.549 59.779 58.200 0.051 0.000 1.018 94 S CB -0.555 62.659 63.200 0.023 0.000 0.876 94 S HN 0.629 nan 8.310 nan 0.000 0.448 95 F N 2.169 122.125 119.950 0.011 0.000 2.134 95 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 95 F C 1.858 177.696 175.800 0.064 0.000 1.097 95 F CA 0.981 58.992 58.000 0.018 0.000 1.264 95 F CB -0.354 38.630 39.000 -0.026 0.000 1.001 95 F HN 0.100 nan 8.300 nan 0.000 0.479 96 I N 0.155 120.923 120.570 0.330 0.000 2.264 96 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 96 I C 2.261 178.553 176.117 0.292 0.000 1.111 96 I CA 1.227 62.714 61.300 0.312 0.000 1.382 96 I CB -0.484 37.774 38.000 0.430 0.000 1.060 96 I HN 0.145 nan 8.210 nan 0.000 0.418 97 E N 0.616 121.002 120.200 0.309 0.000 2.106 97 E HA -0.218 4.131 4.350 -0.000 0.000 0.192 97 E C 2.156 178.829 176.600 0.122 0.000 0.984 97 E CA 1.090 57.666 56.400 0.294 0.000 0.806 97 E CB -0.227 29.655 29.700 0.304 0.000 0.750 97 E HN 0.615 nan 8.360 nan 0.000 0.458 98 Q N 0.164 119.953 119.800 -0.018 0.000 2.170 98 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 98 Q C 2.242 178.156 176.000 -0.144 0.000 0.976 98 Q CA 1.115 56.843 55.803 -0.125 0.000 0.858 98 Q CB 0.092 28.668 28.738 -0.270 0.000 0.907 98 Q HN 0.098 nan 8.270 nan 0.000 0.433 99 V N 0.357 120.178 119.914 -0.155 0.000 2.446 99 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 99 V C 2.174 178.365 176.094 0.161 0.000 1.039 99 V CA 1.413 63.693 62.300 -0.034 0.000 1.045 99 V CB -0.688 31.128 31.823 -0.012 0.000 0.681 99 V HN 0.339 nan 8.190 nan 0.000 0.459 100 A N 0.157 123.121 122.820 0.239 0.000 1.933 100 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 100 A C 2.259 179.930 177.584 0.145 0.000 1.175 100 A CA 2.370 54.528 52.037 0.201 0.000 0.628 100 A CB -0.801 18.336 19.000 0.227 0.000 0.814 100 A HN 0.536 nan 8.150 nan 0.000 0.444 101 V N -0.757 119.225 119.914 0.113 0.000 2.239 101 V HA -0.006 4.113 4.120 -0.000 0.000 0.242 101 V C 1.892 178.017 176.094 0.052 0.000 1.038 101 V CA 2.101 64.443 62.300 0.071 0.000 1.002 101 V CB -1.128 30.729 31.823 0.056 0.000 0.641 101 V HN 0.368 nan 8.190 nan 0.000 0.449 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.136 62.100 0.059 0.000 1.349 104 T CB 0.000 68.885 68.868 0.029 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658