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 2vpf_1_D DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.409 56.400 0.014 0.000 0.976 13 E CB 0.000 29.708 29.700 0.013 0.000 0.812 14 V N 2.177 122.104 119.914 0.021 0.000 2.521 14 V HA 0.318 4.438 4.120 0.000 0.000 0.286 14 V C 1.010 177.123 176.094 0.032 0.000 1.034 14 V CA -0.339 61.977 62.300 0.027 0.000 1.045 14 V CB 1.307 33.147 31.823 0.028 0.000 0.974 14 V HN 0.427 nan 8.190 nan 0.000 0.480 15 V N 6.672 126.607 119.914 0.036 0.000 2.529 15 V HA 0.132 4.252 4.120 0.000 0.000 0.292 15 V C 0.657 176.785 176.094 0.056 0.000 1.028 15 V CA -0.601 61.722 62.300 0.038 0.000 1.074 15 V CB 0.413 32.256 31.823 0.034 0.000 0.958 15 V HN 0.727 nan 8.190 nan 0.000 0.481 16 K N 3.233 123.665 120.400 0.054 0.000 2.258 16 K HA 0.141 4.461 4.320 0.000 0.000 0.264 16 K C 0.734 177.403 176.600 0.115 0.000 1.007 16 K CA -0.407 55.930 56.287 0.083 0.000 0.941 16 K CB 0.297 32.836 32.500 0.065 0.000 0.966 16 K HN 0.559 nan 8.250 nan 0.000 0.480 17 F N 2.286 122.243 119.950 0.012 0.000 2.091 17 F HA -0.266 4.261 4.527 0.000 0.000 0.299 17 F C 1.687 177.514 175.800 0.045 0.000 1.103 17 F CA 1.848 59.857 58.000 0.015 0.000 1.228 17 F CB -0.008 38.977 39.000 -0.025 0.000 0.984 17 F HN 0.351 nan 8.300 nan 0.000 0.477 18 M N 0.014 119.554 119.600 -0.100 0.000 2.296 18 M HA -0.145 4.335 4.480 0.000 0.000 0.265 18 M C 1.639 177.871 176.300 -0.113 0.000 1.064 18 M CA 1.210 56.399 55.300 -0.185 0.000 1.109 18 M CB -1.225 31.364 32.600 -0.018 0.000 1.396 18 M HN 0.144 nan 8.290 nan 0.000 0.430 19 D N 0.429 120.791 120.400 -0.064 0.000 2.117 19 D HA -0.090 4.550 4.640 0.000 0.000 0.198 19 D C 2.198 178.462 176.300 -0.060 0.000 0.982 19 D CA 1.177 55.148 54.000 -0.048 0.000 0.828 19 D CB -0.311 40.478 40.800 -0.018 0.000 0.967 19 D HN 0.252 nan 8.370 nan 0.000 0.464 20 V N 0.245 120.122 119.914 -0.061 0.000 2.307 20 V HA -0.249 3.871 4.120 0.000 0.000 0.245 20 V C 2.295 178.349 176.094 -0.067 0.000 1.045 20 V CA 1.200 63.475 62.300 -0.042 0.000 1.024 20 V CB -1.127 30.696 31.823 -0.001 0.000 0.651 20 V HN 0.061 nan 8.190 nan 0.000 0.449 21 Y N 1.305 121.397 120.300 -0.347 0.000 2.114 21 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 21 Y C 2.890 178.669 175.900 -0.201 0.000 1.165 21 Y CA 2.457 60.339 58.100 -0.362 0.000 1.148 21 Y CB -0.361 37.679 38.460 -0.699 0.000 0.972 21 Y HN 0.272 nan 8.280 nan 0.000 0.504 22 Q N 0.228 119.924 119.800 -0.175 0.000 2.123 22 Q HA -0.156 4.184 4.340 0.000 0.000 0.199 22 Q C 2.237 178.128 176.000 -0.183 0.000 0.966 22 Q CA 1.219 56.890 55.803 -0.221 0.000 0.845 22 Q CB -0.151 28.496 28.738 -0.152 0.000 0.907 22 Q HN 0.496 nan 8.270 nan 0.000 0.439 23 R N 0.297 120.716 120.500 -0.134 0.000 2.148 23 R HA -0.057 4.283 4.340 0.000 0.000 0.227 23 R C 2.290 178.527 176.300 -0.105 0.000 1.103 23 R CA 1.400 57.420 56.100 -0.134 0.000 0.983 23 R CB -0.006 30.255 30.300 -0.065 0.000 0.874 23 R HN 0.302 nan 8.270 nan 0.000 0.451 24 S N -1.111 114.558 115.700 -0.052 0.000 2.548 24 S HA -0.021 4.449 4.470 0.000 0.000 0.215 24 S C 0.396 175.019 174.600 0.038 0.000 0.976 24 S CA -0.465 57.745 58.200 0.017 0.000 0.908 24 S CB -0.162 63.050 63.200 0.020 0.000 0.781 24 S HN 0.244 nan 8.310 nan 0.000 0.519 25 Y N 2.474 122.677 120.300 -0.161 0.000 2.442 25 Y HA 0.280 4.829 4.550 -0.000 0.000 0.330 25 Y C 0.852 176.756 175.900 0.007 0.000 1.129 25 Y CA -1.284 56.732 58.100 -0.141 0.000 1.365 25 Y CB 0.163 38.468 38.460 -0.259 0.000 1.233 25 Y HN 0.345 nan 8.280 nan 0.000 0.529 26 c N 9.582 127.899 118.600 -0.471 0.000 1.028 26 c HA -0.059 4.511 4.570 0.000 0.000 0.505 26 c C -0.232 173.857 174.090 -0.003 0.000 1.348 26 c CA 1.361 57.486 56.329 -0.340 0.000 1.848 26 c CB -2.512 39.571 42.510 -0.711 0.000 3.319 26 c HN 1.036 nan 8.230 nan 0.000 0.566 27 H N 3.180 122.184 119.070 -0.110 0.000 2.951 27 H HA 0.411 4.967 4.556 -0.000 0.000 0.292 27 H C -3.485 171.834 175.328 -0.015 0.000 1.412 27 H CA -1.757 54.269 56.048 -0.037 0.000 1.206 27 H CB 0.344 30.105 29.762 -0.001 0.000 1.862 27 H HN 0.258 nan 8.280 nan 0.000 0.502 28 P HA 0.294 nan 4.420 nan 0.000 0.266 28 P C -0.349 176.757 177.300 -0.322 0.000 1.215 28 P CA 0.158 63.169 63.100 -0.150 0.000 0.763 28 P CB 0.352 32.041 31.700 -0.019 0.000 0.806 29 I N 1.105 121.504 120.570 -0.286 0.000 2.647 29 I HA 0.282 4.452 4.170 0.000 0.000 0.295 29 I C -0.092 175.942 176.117 -0.137 0.000 1.078 29 I CA -1.198 59.952 61.300 -0.250 0.000 1.048 29 I CB 1.932 39.742 38.000 -0.316 0.000 1.239 29 I HN 0.180 nan 8.210 nan 0.000 0.421 30 E N 4.655 124.799 120.200 -0.092 0.000 2.493 30 E HA 0.115 4.465 4.350 0.000 0.000 0.255 30 E C -1.204 175.346 176.600 -0.084 0.000 0.999 30 E CA 0.393 56.745 56.400 -0.079 0.000 0.934 30 E CB 0.497 30.164 29.700 -0.055 0.000 0.940 30 E HN 0.588 nan 8.360 nan 0.000 0.473 31 T N 5.705 120.201 114.554 -0.097 0.000 2.848 31 T HA 0.286 4.636 4.350 0.000 0.000 0.285 31 T C -0.582 174.057 174.700 -0.102 0.000 0.995 31 T CA -0.818 61.225 62.100 -0.095 0.000 0.970 31 T CB 0.774 69.579 68.868 -0.105 0.000 0.976 31 T HN 0.318 nan 8.240 nan 0.000 0.441 32 L N 3.753 124.925 121.223 -0.085 0.000 2.290 32 L HA 0.533 4.873 4.340 0.000 0.000 0.284 32 L C -0.148 176.665 176.870 -0.095 0.000 1.078 32 L CA -0.311 54.473 54.840 -0.093 0.000 0.815 32 L CB 0.871 42.888 42.059 -0.069 0.000 1.162 32 L HN 0.431 nan 8.230 nan 0.000 0.435 33 V N 2.455 122.293 119.914 -0.126 0.000 2.604 33 V HA 0.228 4.348 4.120 0.000 0.000 0.305 33 V C -0.115 175.915 176.094 -0.106 0.000 1.043 33 V CA -1.027 61.205 62.300 -0.115 0.000 0.888 33 V CB 2.441 34.174 31.823 -0.149 0.000 0.995 33 V HN 0.702 nan 8.190 nan 0.000 0.429 34 D N 2.316 122.688 120.400 -0.046 0.000 2.424 34 D HA 0.184 4.824 4.640 0.000 0.000 0.244 34 D C 0.971 177.275 176.300 0.007 0.000 1.134 34 D CA 0.262 54.264 54.000 0.003 0.000 0.881 34 D CB 0.978 41.814 40.800 0.060 0.000 1.191 34 D HN 0.435 nan 8.370 nan 0.000 0.445 35 I N 2.767 123.346 120.570 0.014 0.000 2.286 35 I HA -0.132 4.038 4.170 0.000 0.000 0.245 35 I C 1.800 177.973 176.117 0.093 0.000 1.104 35 I CA 0.440 61.737 61.300 -0.006 0.000 1.397 35 I CB -0.228 37.627 38.000 -0.243 0.000 1.072 35 I HN 0.503 nan 8.210 nan 0.000 0.417 36 F N 1.485 121.469 119.950 0.057 0.000 2.216 36 F HA -0.242 4.284 4.527 -0.000 0.000 0.300 36 F C 2.552 178.431 175.800 0.130 0.000 1.085 36 F CA 1.688 59.787 58.000 0.166 0.000 1.326 36 F CB -0.457 38.684 39.000 0.235 0.000 1.027 36 F HN 0.069 nan 8.300 nan 0.000 0.497 37 Q N 0.023 119.784 119.800 -0.067 0.000 2.167 37 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 37 Q C 1.750 177.672 176.000 -0.130 0.000 0.970 37 Q CA 1.465 57.166 55.803 -0.170 0.000 0.855 37 Q CB -0.086 28.618 28.738 -0.057 0.000 0.911 37 Q HN 0.400 nan 8.270 nan 0.000 0.438 38 E N -0.550 119.635 120.200 -0.024 0.000 2.285 38 E HA -0.087 4.263 4.350 0.000 0.000 0.194 38 E C -0.157 176.384 176.600 -0.099 0.000 0.997 38 E CA 0.673 57.062 56.400 -0.018 0.000 0.845 38 E CB 0.262 30.055 29.700 0.155 0.000 0.782 38 E HN 0.366 nan 8.360 nan 0.000 0.491 39 Y N 0.565 120.812 120.300 -0.088 0.000 2.511 39 Y HA 0.189 4.739 4.550 -0.000 0.000 0.356 39 Y C -1.639 174.229 175.900 -0.055 0.000 1.002 39 Y CA -1.976 56.091 58.100 -0.055 0.000 1.127 39 Y CB 1.264 39.701 38.460 -0.038 0.000 1.137 39 Y HN -0.043 nan 8.280 nan 0.000 0.652 40 P HA -0.194 nan 4.420 nan 0.000 0.220 40 P C 0.381 177.702 177.300 0.035 0.000 1.144 40 P CA 1.633 64.571 63.100 -0.269 0.000 0.800 40 P CB 0.570 32.146 31.700 -0.208 0.000 0.772 41 D N -0.259 120.237 120.400 0.160 0.000 2.340 41 D HA -0.010 4.630 4.640 0.000 0.000 0.220 41 D C 0.643 177.140 176.300 0.329 0.000 1.039 41 D CA 0.464 54.594 54.000 0.216 0.000 0.866 41 D CB 0.020 40.906 40.800 0.143 0.000 0.913 41 D HN 0.286 nan 8.370 nan 0.000 0.523 42 E N 1.273 121.752 120.200 0.466 0.000 2.452 42 E HA 0.060 4.410 4.350 0.000 0.000 0.293 42 E C 1.633 178.567 176.600 0.557 0.000 1.535 42 E CA -0.133 56.598 56.400 0.552 0.000 1.816 42 E CB -0.213 29.859 29.700 0.620 0.000 1.494 42 E HN 0.521 nan 8.360 nan 0.000 0.464 43 I N -2.653 118.157 120.570 0.398 0.000 3.291 43 I HA -0.066 4.104 4.170 0.000 0.000 0.279 43 I C 0.876 176.963 176.117 -0.051 0.000 1.294 43 I CA 0.611 62.000 61.300 0.149 0.000 1.428 43 I CB 0.061 38.166 38.000 0.174 0.000 1.070 43 I HN -0.152 nan 8.210 nan 0.000 0.478 44 E N 0.187 120.338 120.200 -0.082 0.000 2.474 44 E HA 0.150 4.500 4.350 0.000 0.000 0.194 44 E C -0.703 175.519 176.600 -0.630 0.000 1.041 44 E CA 0.343 56.521 56.400 -0.372 0.000 0.874 44 E CB -0.027 29.383 29.700 -0.484 0.000 0.914 44 E HN 0.572 nan 8.360 nan 0.000 0.498 45 Y N -0.592 119.571 120.300 -0.228 0.000 2.509 45 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 45 Y C -0.086 175.484 175.900 -0.550 0.000 1.038 45 Y CA -1.354 56.494 58.100 -0.420 0.000 1.089 45 Y CB 1.201 39.294 38.460 -0.612 0.000 1.241 45 Y HN -0.226 nan 8.280 nan 0.000 0.468 46 I N 1.944 122.276 120.570 -0.397 0.000 2.530 46 I HA 0.408 4.578 4.170 0.000 0.000 0.297 46 I C -1.103 174.740 176.117 -0.456 0.000 1.011 46 I CA -0.417 60.692 61.300 -0.318 0.000 1.107 46 I CB 1.099 38.994 38.000 -0.175 0.000 1.285 46 I HN 0.322 nan 8.210 nan 0.000 0.436 47 F N 3.890 123.863 119.950 0.038 0.000 2.538 47 F HA 0.631 5.158 4.527 -0.000 0.000 0.325 47 F C 0.054 175.867 175.800 0.022 0.000 1.066 47 F CA -0.821 57.202 58.000 0.039 0.000 0.946 47 F CB 1.688 40.724 39.000 0.060 0.000 1.199 47 F HN 0.213 nan 8.300 nan 0.000 0.473 48 K N 4.331 124.850 120.400 0.199 0.000 2.601 48 K HA 0.387 4.707 4.320 0.000 0.000 0.249 48 K C -3.025 173.635 176.600 0.100 0.000 0.966 48 K CA -1.928 54.425 56.287 0.109 0.000 0.827 48 K CB 2.054 34.587 32.500 0.055 0.000 1.178 48 K HN 0.252 nan 8.250 nan 0.000 0.437 49 P HA -0.011 nan 4.420 nan 0.000 0.272 49 P C 0.354 177.707 177.300 0.089 0.000 1.230 49 P CA -0.114 63.020 63.100 0.056 0.000 0.788 49 P CB 1.245 32.954 31.700 0.016 0.000 0.949 50 S N 0.095 115.846 115.700 0.084 0.000 2.561 50 S HA 0.031 4.501 4.470 0.000 0.000 0.225 50 S C 0.949 175.584 174.600 0.059 0.000 0.977 50 S CA 0.110 58.383 58.200 0.122 0.000 0.926 50 S CB -1.182 62.085 63.200 0.113 0.000 0.769 50 S HN 0.745 nan 8.310 nan 0.000 0.533 51 C N 0.199 119.494 119.300 -0.008 0.000 3.090 51 C HA 0.939 5.399 4.460 0.000 0.000 0.305 51 C C -0.624 174.276 174.990 -0.149 0.000 1.292 51 C CA -0.661 58.311 59.018 -0.076 0.000 1.482 51 C CB 1.205 28.917 27.740 -0.046 0.000 1.897 51 C HN 0.519 nan 8.230 nan 0.000 0.469 52 V N -1.676 118.082 119.914 -0.259 0.000 2.962 52 V HA 0.880 5.000 4.120 0.000 0.000 0.313 52 V C -2.872 173.072 176.094 -0.251 0.000 1.099 52 V CA -1.986 60.131 62.300 -0.305 0.000 0.971 52 V CB 1.850 33.320 31.823 -0.588 0.000 1.028 52 V HN 0.886 nan 8.190 nan 0.000 0.430 53 P HA 0.590 nan 4.420 nan 0.000 0.293 53 P C -1.191 176.023 177.300 -0.144 0.000 1.313 53 P CA -0.149 62.868 63.100 -0.138 0.000 0.787 53 P CB 1.032 32.677 31.700 -0.092 0.000 0.910 54 L N 3.572 124.708 121.223 -0.145 0.000 2.422 54 L HA 0.492 4.832 4.340 0.000 0.000 0.264 54 L C 0.326 177.118 176.870 -0.130 0.000 0.984 54 L CA -1.102 53.656 54.840 -0.137 0.000 0.819 54 L CB 2.253 44.208 42.059 -0.174 0.000 1.330 54 L HN 0.153 nan 8.230 nan 0.000 0.410 55 M N 3.614 123.150 119.600 -0.107 0.000 2.184 55 M HA 0.332 4.812 4.480 0.000 0.000 0.351 55 M C -0.420 175.783 176.300 -0.160 0.000 1.395 55 M CA 0.201 55.441 55.300 -0.099 0.000 1.117 55 M CB 0.140 32.711 32.600 -0.048 0.000 1.708 55 M HN 0.416 nan 8.290 nan 0.000 0.468 56 R N 1.509 121.912 120.500 -0.162 0.000 2.725 56 R HA 0.417 4.757 4.340 0.000 0.000 0.277 56 R C -1.170 175.135 176.300 0.008 0.000 0.987 56 R CA -0.606 55.376 56.100 -0.196 0.000 0.901 56 R CB 1.579 31.725 30.300 -0.256 0.000 1.207 56 R HN 0.700 nan 8.270 nan 0.000 0.463 57 c N 1.395 120.158 118.600 0.272 0.000 2.611 57 c HA 0.539 5.109 4.570 0.000 0.000 0.416 57 c C 1.235 175.309 174.090 -0.027 0.000 1.366 57 c CA 0.266 56.638 56.329 0.071 0.000 1.761 57 c CB -0.364 42.168 42.510 0.037 0.000 2.619 57 c HN 0.825 nan 8.230 nan 0.000 0.606 58 G N 1.033 109.770 108.800 -0.105 0.000 2.684 58 G HA2 0.803 4.763 3.960 0.000 0.000 0.290 58 G HA3 0.803 4.763 3.960 0.000 0.000 0.290 58 G C -0.493 174.360 174.900 -0.078 0.000 1.425 58 G CA 0.427 45.468 45.100 -0.098 0.000 0.822 58 G HN 1.637 nan 8.290 nan 0.000 0.482 59 G N -1.879 106.893 108.800 -0.047 0.000 2.466 59 G HA2 0.377 4.337 3.960 0.000 0.000 0.316 59 G HA3 0.377 4.337 3.960 0.000 0.000 0.316 59 G C 0.075 174.936 174.900 -0.065 0.000 1.270 59 G CA 0.122 45.209 45.100 -0.022 0.000 0.982 59 G HN 2.195 nan 8.290 nan 0.000 0.506 60 C N -2.011 117.246 119.300 -0.072 0.000 2.470 60 C HA 0.789 5.249 4.460 0.000 0.000 0.341 60 C C 1.551 176.444 174.990 -0.161 0.000 1.190 60 C CA -0.090 58.884 59.018 -0.073 0.000 1.904 60 C CB 0.917 28.658 27.740 0.001 0.000 2.354 60 C HN 1.118 nan 8.230 nan 0.000 0.509 61 c N 0.660 119.199 118.600 -0.101 0.000 2.791 61 c HA 0.230 4.800 4.570 0.000 0.000 0.288 61 c C 0.999 175.161 174.090 0.120 0.000 1.271 61 c CA 0.137 56.422 56.329 -0.073 0.000 1.726 61 c CB -1.583 40.886 42.510 -0.067 0.000 2.145 61 c HN 1.011 nan 8.230 nan 0.000 0.572 62 N N 1.288 120.049 118.700 0.101 0.000 2.776 62 N HA -0.144 4.596 4.740 0.000 0.000 0.250 62 N C -0.865 174.722 175.510 0.128 0.000 1.112 62 N CA 1.666 54.803 53.050 0.146 0.000 0.733 62 N CB -1.097 37.532 38.487 0.235 0.000 1.097 62 N HN 0.648 nan 8.380 nan 0.000 0.558 63 D N 0.081 120.535 120.400 0.089 0.000 2.591 63 D HA 0.131 4.771 4.640 0.000 0.000 0.222 63 D C 0.567 176.894 176.300 0.045 0.000 1.360 63 D CA -0.265 53.778 54.000 0.071 0.000 0.967 63 D CB 0.855 41.702 40.800 0.078 0.000 1.456 63 D HN -0.167 nan 8.370 nan 0.000 0.588 64 E N 1.709 121.933 120.200 0.039 0.000 2.472 64 E HA 0.002 4.352 4.350 0.000 0.000 0.200 64 E C 1.588 178.200 176.600 0.019 0.000 1.046 64 E CA 0.472 56.887 56.400 0.026 0.000 0.871 64 E CB 0.107 29.822 29.700 0.025 0.000 0.806 64 E HN 0.598 nan 8.360 nan 0.000 0.533 65 G N 0.107 108.920 108.800 0.022 0.000 2.939 65 G HA2 0.202 4.162 3.960 0.000 0.000 0.210 65 G HA3 0.202 4.162 3.960 0.000 0.000 0.210 65 G C 0.651 175.558 174.900 0.012 0.000 1.160 65 G CA -0.084 45.025 45.100 0.016 0.000 0.770 65 G HN 0.065 nan 8.290 nan 0.000 0.543 66 L N -0.259 120.972 121.223 0.012 0.000 2.286 66 L HA 0.729 5.069 4.340 0.000 0.000 0.265 66 L C -0.416 176.445 176.870 -0.016 0.000 1.012 66 L CA -1.171 53.670 54.840 0.002 0.000 0.818 66 L CB 2.107 44.174 42.059 0.014 0.000 1.337 66 L HN 0.255 nan 8.230 nan 0.000 0.438 67 E N -0.563 119.618 120.200 -0.033 0.000 2.372 67 E HA 0.315 4.665 4.350 0.000 0.000 0.279 67 E C -1.724 174.831 176.600 -0.075 0.000 0.946 67 E CA -0.876 55.494 56.400 -0.049 0.000 0.769 67 E CB 1.859 31.537 29.700 -0.036 0.000 1.230 67 E HN 0.483 nan 8.360 nan 0.000 0.442 68 c N 3.185 121.728 118.600 -0.095 0.000 2.464 68 c HA 0.600 5.170 4.570 0.000 0.000 0.370 68 c C 0.065 174.098 174.090 -0.095 0.000 1.267 68 c CA 0.071 56.328 56.329 -0.121 0.000 1.781 68 c CB -1.222 41.204 42.510 -0.140 0.000 2.431 68 c HN 0.495 nan 8.230 nan 0.000 0.556 69 V N 4.598 124.450 119.914 -0.104 0.000 3.078 69 V HA 0.777 4.897 4.120 0.000 0.000 0.311 69 V C -2.751 173.238 176.094 -0.175 0.000 1.138 69 V CA -2.235 59.991 62.300 -0.124 0.000 1.007 69 V CB 1.868 33.629 31.823 -0.103 0.000 1.045 69 V HN 0.657 nan 8.190 nan 0.000 0.432 70 P HA 0.290 nan 4.420 nan 0.000 0.276 70 P C 0.340 177.506 177.300 -0.222 0.000 1.230 70 P CA 0.310 63.163 63.100 -0.411 0.000 0.776 70 P CB 1.227 32.396 31.700 -0.886 0.000 0.888 71 T N -1.122 113.342 114.554 -0.150 0.000 2.959 71 T HA 0.215 4.565 4.350 0.000 0.000 0.254 71 T C 0.208 174.869 174.700 -0.065 0.000 1.003 71 T CA 0.001 62.049 62.100 -0.087 0.000 0.950 71 T CB 0.321 69.157 68.868 -0.053 0.000 1.090 71 T HN 0.476 nan 8.240 nan 0.000 0.503 72 E N 1.225 121.387 120.200 -0.064 0.000 2.304 72 E HA 0.367 4.717 4.350 0.000 0.000 0.277 72 E C -1.408 175.190 176.600 -0.003 0.000 0.898 72 E CA -0.636 55.747 56.400 -0.028 0.000 0.764 72 E CB 1.557 31.251 29.700 -0.009 0.000 1.216 72 E HN 0.479 nan 8.360 nan 0.000 0.419 73 E N 1.892 122.102 120.200 0.018 0.000 2.410 73 E HA 0.703 5.053 4.350 0.000 0.000 0.269 73 E C -1.109 175.519 176.600 0.047 0.000 0.937 73 E CA -1.015 55.425 56.400 0.068 0.000 0.793 73 E CB 2.039 31.808 29.700 0.113 0.000 1.314 73 E HN 0.397 nan 8.360 nan 0.000 0.447 74 S N 0.547 116.279 115.700 0.053 0.000 2.552 74 S HA 0.374 4.844 4.470 0.000 0.000 0.272 74 S C -1.036 173.584 174.600 0.034 0.000 1.150 74 S CA -1.033 57.186 58.200 0.033 0.000 0.849 74 S CB 1.230 64.446 63.200 0.026 0.000 1.113 74 S HN 0.499 nan 8.310 nan 0.000 0.458 75 N N 0.798 119.512 118.700 0.023 0.000 2.483 75 N HA 0.521 5.261 4.740 0.000 0.000 0.269 75 N C -0.878 174.657 175.510 0.040 0.000 1.209 75 N CA -0.291 52.776 53.050 0.027 0.000 0.969 75 N CB 1.395 39.885 38.487 0.006 0.000 1.173 75 N HN 0.756 nan 8.380 nan 0.000 0.475 76 I N -0.164 120.447 120.570 0.069 0.000 2.608 76 I HA 0.269 4.439 4.170 0.000 0.000 0.295 76 I C -0.841 175.341 176.117 0.108 0.000 1.049 76 I CA -0.344 61.007 61.300 0.084 0.000 1.063 76 I CB 1.941 39.995 38.000 0.091 0.000 1.248 76 I HN 0.272 nan 8.210 nan 0.000 0.424 77 T N 8.128 122.730 114.554 0.081 0.000 2.807 77 T HA 0.649 4.999 4.350 0.000 0.000 0.279 77 T C -0.569 174.188 174.700 0.094 0.000 0.993 77 T CA -0.485 61.655 62.100 0.067 0.000 0.970 77 T CB 1.255 70.137 68.868 0.022 0.000 0.950 77 T HN 0.467 nan 8.240 nan 0.000 0.441 78 M N 2.191 121.870 119.600 0.132 0.000 2.550 78 M HA 0.411 4.891 4.480 0.000 0.000 0.292 78 M C -0.815 175.543 176.300 0.097 0.000 1.221 78 M CA -0.969 54.406 55.300 0.125 0.000 0.873 78 M CB 2.637 35.338 32.600 0.170 0.000 1.727 78 M HN 0.367 nan 8.290 nan 0.000 0.459 79 Q N 2.401 122.242 119.800 0.069 0.000 2.337 79 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 79 Q C -1.066 174.976 176.000 0.070 0.000 0.997 79 Q CA -0.045 55.791 55.803 0.055 0.000 0.925 79 Q CB 0.949 29.711 28.738 0.040 0.000 1.212 79 Q HN 0.363 nan 8.270 nan 0.000 0.436 80 I N 2.493 123.112 120.570 0.082 0.000 2.474 80 I HA 0.311 4.481 4.170 0.000 0.000 0.294 80 I C -0.123 176.064 176.117 0.116 0.000 1.005 80 I CA -0.872 60.494 61.300 0.109 0.000 1.113 80 I CB 1.661 39.747 38.000 0.142 0.000 1.289 80 I HN 0.694 nan 8.210 nan 0.000 0.436 81 M N 6.199 125.869 119.600 0.117 0.000 2.146 81 M HA 0.243 4.723 4.480 0.000 0.000 0.352 81 M C -0.150 176.218 176.300 0.113 0.000 1.343 81 M CA -0.112 55.243 55.300 0.092 0.000 1.115 81 M CB 0.482 33.113 32.600 0.052 0.000 1.657 81 M HN 0.509 nan 8.290 nan 0.000 0.471 82 R N 5.781 126.324 120.500 0.071 0.000 2.295 82 R HA 0.566 4.906 4.340 0.000 0.000 0.324 82 R C -1.733 174.556 176.300 -0.018 0.000 0.968 82 R CA -0.457 55.630 56.100 -0.021 0.000 0.837 82 R CB 0.803 31.077 30.300 -0.043 0.000 1.133 82 R HN 0.774 nan 8.270 nan 0.000 0.450 83 I N 4.050 124.574 120.570 -0.077 0.000 2.389 83 I HA 0.282 4.452 4.170 0.000 0.000 0.288 83 I C -0.305 175.771 176.117 -0.069 0.000 0.999 83 I CA -0.485 60.771 61.300 -0.073 0.000 1.129 83 I CB 1.877 39.804 38.000 -0.122 0.000 1.288 83 I HN 0.366 nan 8.210 nan 0.000 0.444 84 K N 8.115 128.459 120.400 -0.093 0.000 2.367 84 K HA 0.496 4.816 4.320 0.000 0.000 0.263 84 K C -2.570 173.885 176.600 -0.241 0.000 1.000 84 K CA -1.774 54.358 56.287 -0.258 0.000 0.891 84 K CB 1.252 33.613 32.500 -0.232 0.000 1.117 84 K HN 0.139 nan 8.250 nan 0.000 0.443 85 P HA -0.026 nan 4.420 nan 0.000 0.262 85 P C -1.053 175.987 177.300 -0.433 0.000 1.182 85 P CA 0.620 63.441 63.100 -0.465 0.000 0.761 85 P CB 0.200 31.570 31.700 -0.549 0.000 0.795 86 H N 0.426 119.449 119.070 -0.079 0.000 3.395 86 H HA -0.207 4.349 4.556 0.000 0.000 0.222 86 H C 0.325 175.620 175.328 -0.056 0.000 1.099 86 H CA 0.798 56.809 56.048 -0.062 0.000 1.182 86 H CB -1.723 28.005 29.762 -0.057 0.000 1.188 86 H HN 0.516 nan 8.280 nan 0.000 0.317 87 Q N -0.251 119.546 119.800 -0.005 0.000 2.052 87 Q HA 0.377 4.717 4.340 0.000 0.000 0.250 87 Q C -0.120 175.869 176.000 -0.019 0.000 0.851 87 Q CA 0.302 56.105 55.803 0.001 0.000 1.029 87 Q CB 1.674 30.416 28.738 0.006 0.000 1.274 87 Q HN 0.557 nan 8.270 nan 0.000 0.411 88 G N 1.210 109.964 108.800 -0.078 0.000 2.697 88 G HA2 -0.004 3.956 3.960 0.000 0.000 0.684 88 G HA3 -0.004 3.956 3.960 0.000 0.000 0.684 88 G C -1.503 173.212 174.900 -0.308 0.000 1.274 88 G CA -1.102 43.883 45.100 -0.190 0.000 0.806 88 G HN 0.025 nan 8.290 nan 0.000 0.644 89 Q N 1.713 121.230 119.800 -0.472 0.000 2.292 89 Q HA 0.688 5.028 4.340 0.000 0.000 0.270 89 Q C -0.642 175.063 176.000 -0.490 0.000 1.024 89 Q CA -0.800 54.786 55.803 -0.362 0.000 0.768 89 Q CB 1.954 30.587 28.738 -0.176 0.000 1.250 89 Q HN 0.708 nan 8.270 nan 0.000 0.447 90 H N 2.177 121.252 119.070 0.009 0.000 2.667 90 H HA 0.450 5.007 4.556 0.000 0.000 0.353 90 H C -0.556 174.776 175.328 0.006 0.000 1.072 90 H CA -0.689 55.362 56.048 0.006 0.000 1.214 90 H CB 1.635 31.399 29.762 0.003 0.000 1.600 90 H HN 0.539 nan 8.280 nan 0.000 0.527 91 I N 2.583 123.221 120.570 0.113 0.000 2.379 91 I HA 0.323 4.493 4.170 0.000 0.000 0.290 91 I C 0.859 177.015 176.117 0.065 0.000 1.063 91 I CA 0.354 61.699 61.300 0.075 0.000 1.351 91 I CB 0.895 38.926 38.000 0.052 0.000 1.410 91 I HN 0.646 nan 8.210 nan 0.000 0.505 92 G N 4.829 113.659 108.800 0.050 0.000 2.733 92 G HA2 0.468 4.428 3.960 0.000 0.000 0.288 92 G HA3 0.468 4.428 3.960 0.000 0.000 0.288 92 G C -1.291 173.612 174.900 0.004 0.000 1.373 92 G CA -0.584 44.526 45.100 0.017 0.000 0.895 92 G HN 0.505 nan 8.290 nan 0.000 0.479 93 E N 0.133 120.323 120.200 -0.017 0.000 2.289 93 E HA 0.399 4.749 4.350 0.000 0.000 0.278 93 E C -0.421 176.134 176.600 -0.075 0.000 1.032 93 E CA 0.255 56.641 56.400 -0.025 0.000 0.854 93 E CB 1.316 31.003 29.700 -0.022 0.000 1.046 93 E HN 0.236 nan 8.360 nan 0.000 0.409 94 M N 1.512 121.058 119.600 -0.091 0.000 2.395 94 M HA 0.310 4.790 4.480 0.000 0.000 0.307 94 M C -0.789 175.302 176.300 -0.349 0.000 1.091 94 M CA -0.571 54.568 55.300 -0.268 0.000 0.919 94 M CB 2.395 34.768 32.600 -0.378 0.000 1.662 94 M HN 0.274 nan 8.290 nan 0.000 0.440 95 S N 2.138 117.580 115.700 -0.429 0.000 2.472 95 S HA 0.801 5.271 4.470 0.000 0.000 0.303 95 S C -1.241 172.994 174.600 -0.608 0.000 1.099 95 S CA -0.533 57.460 58.200 -0.345 0.000 1.077 95 S CB 0.813 63.930 63.200 -0.138 0.000 1.031 95 S HN 0.419 nan 8.310 nan 0.000 0.487 96 F N 1.346 121.317 119.950 0.036 0.000 2.577 96 F HA 0.529 5.056 4.527 0.000 0.000 0.318 96 F C -0.095 175.684 175.800 -0.036 0.000 1.065 96 F CA -1.020 56.977 58.000 -0.005 0.000 0.929 96 F CB 0.927 39.919 39.000 -0.012 0.000 1.237 96 F HN 0.227 nan 8.300 nan 0.000 0.468 97 L N 2.663 123.949 121.223 0.106 0.000 2.326 97 L HA 0.371 4.711 4.340 0.000 0.000 0.278 97 L C -0.333 176.540 176.870 0.005 0.000 1.092 97 L CA -0.365 54.504 54.840 0.048 0.000 0.810 97 L CB 1.069 43.148 42.059 0.032 0.000 1.153 97 L HN 0.611 nan 8.230 nan 0.000 0.439 98 Q N 1.979 121.787 119.800 0.013 0.000 2.301 98 Q HA 0.387 4.727 4.340 0.000 0.000 0.267 98 Q C -1.164 174.883 176.000 0.078 0.000 1.035 98 Q CA -0.791 54.991 55.803 -0.035 0.000 0.856 98 Q CB 2.284 31.021 28.738 -0.002 0.000 1.337 98 Q HN 0.565 nan 8.270 nan 0.000 0.450 99 H N 1.094 120.152 119.070 -0.020 0.000 2.556 99 H HA 0.164 4.720 4.556 -0.000 0.000 0.310 99 H C 0.001 175.316 175.328 -0.021 0.000 1.057 99 H CA -0.405 55.628 56.048 -0.025 0.000 1.264 99 H CB 0.912 30.650 29.762 -0.039 0.000 1.404 99 H HN 0.640 nan 8.280 nan 0.000 0.462 100 N N 2.211 120.972 118.700 0.101 0.000 2.395 100 N HA -0.002 4.738 4.740 0.000 0.000 0.175 100 N C -0.528 175.006 175.510 0.040 0.000 1.029 100 N CA 0.733 53.816 53.050 0.054 0.000 0.897 100 N CB 0.521 39.029 38.487 0.036 0.000 0.991 100 N HN 0.441 nan 8.380 nan 0.000 0.441 101 K N -0.594 119.820 120.400 0.024 0.000 2.523 101 K HA 0.545 4.865 4.320 0.000 0.000 0.257 101 K C -1.578 175.006 176.600 -0.028 0.000 0.932 101 K CA -0.672 55.620 56.287 0.008 0.000 0.812 101 K CB 2.450 34.950 32.500 0.001 0.000 1.326 101 K HN -0.109 nan 8.250 nan 0.000 0.433 102 c N 0.580 119.170 118.600 -0.017 0.000 2.971 102 c HA 0.706 5.276 4.570 0.000 0.000 0.310 102 c C -0.955 173.116 174.090 -0.032 0.000 1.285 102 c CA -0.689 55.609 56.329 -0.051 0.000 1.593 102 c CB 1.580 44.059 42.510 -0.051 0.000 2.076 102 c HN 1.011 nan 8.230 nan 0.000 0.472 103 E N -0.273 119.893 120.200 -0.056 0.000 2.392 103 E HA 0.470 4.820 4.350 0.000 0.000 0.279 103 E C -1.762 174.798 176.600 -0.066 0.000 0.964 103 E CA -0.436 55.943 56.400 -0.034 0.000 0.777 103 E CB 1.456 31.149 29.700 -0.012 0.000 1.249 103 E HN 0.715 nan 8.360 nan 0.000 0.449 104 c N 3.154 121.723 118.600 -0.051 0.000 2.373 104 c HA 0.574 5.144 4.570 0.000 0.000 0.354 104 c C -0.119 173.965 174.090 -0.010 0.000 1.249 104 c CA -0.360 55.937 56.329 -0.055 0.000 1.784 104 c CB -1.263 41.225 42.510 -0.036 0.000 2.408 104 c HN 0.581 nan 8.230 nan 0.000 0.542 105 R N 3.072 123.560 120.500 -0.021 0.000 2.799 105 R HA 0.608 4.948 4.340 0.000 0.000 0.270 105 R C -3.214 173.081 176.300 -0.010 0.000 1.010 105 R CA -1.942 54.152 56.100 -0.010 0.000 0.916 105 R CB 0.227 30.518 30.300 -0.016 0.000 1.228 105 R HN 0.211 nan 8.270 nan 0.000 0.469 106 P HA -0.033 nan 4.420 nan 0.000 0.269 106 P C -0.754 176.542 177.300 -0.008 0.000 1.211 106 P CA 0.046 63.145 63.100 -0.002 0.000 0.781 106 P CB 0.506 32.206 31.700 0.000 0.000 0.877 107 K N 0.000 120.397 120.400 -0.005 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 107 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543