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 1wrk_1_A DATA FIRST_RESID 4 DATA SEQUENCE IYKAAVEQLT EEQKNEFKAA FDIFVLGAED GSISTKELGK VMRMLGQNPT DATA SEQUENCE PEELQEMIDE VDEDGSGTVD FDEFLVMMVR SM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.967 176.117 -0.250 0.000 1.063 4 I CA 0.000 61.142 61.300 -0.263 0.000 1.566 4 I CB 0.000 37.779 38.000 -0.369 0.000 1.214 5 Y N 2.322 122.599 120.300 -0.039 0.000 2.571 5 Y HA 0.015 4.552 4.550 -0.022 0.000 0.294 5 Y C 2.381 178.248 175.900 -0.055 0.000 1.141 5 Y CA 1.223 59.293 58.100 -0.050 0.000 1.308 5 Y CB -0.364 38.058 38.460 -0.064 0.000 1.002 5 Y HN 0.183 nan 8.280 nan 0.000 0.551 6 K N 0.453 120.885 120.400 0.055 0.000 2.283 6 K HA -0.102 4.171 4.320 -0.079 0.000 0.202 6 K C 2.077 178.679 176.600 0.004 0.000 1.048 6 K CA 0.860 57.158 56.287 0.018 0.000 0.948 6 K CB -0.075 32.425 32.500 -0.001 0.000 0.742 6 K HN 0.267 nan 8.250 nan 0.000 0.458 7 A N 0.988 123.806 122.820 -0.004 0.000 1.874 7 A HA 0.040 4.312 4.320 -0.079 0.000 0.214 7 A C 2.321 179.911 177.584 0.009 0.000 1.189 7 A CA 1.309 53.342 52.037 -0.007 0.000 0.615 7 A CB -0.724 18.261 19.000 -0.025 0.000 0.830 7 A HN 0.399 nan 8.150 nan 0.000 0.443 8 A N -0.401 122.435 122.820 0.027 0.000 1.933 8 A HA -0.006 4.267 4.320 -0.079 0.000 0.218 8 A C 2.180 179.779 177.584 0.026 0.000 1.175 8 A CA 1.776 53.834 52.037 0.036 0.000 0.628 8 A CB -0.903 18.136 19.000 0.064 0.000 0.814 8 A HN 0.382 nan 8.150 nan 0.000 0.444 9 V N 0.218 120.138 119.914 0.011 0.000 2.407 9 V HA -0.285 3.788 4.120 -0.079 0.000 0.248 9 V C 2.351 178.449 176.094 0.006 0.000 1.055 9 V CA 2.294 64.586 62.300 -0.012 0.000 1.049 9 V CB -0.886 30.909 31.823 -0.047 0.000 0.662 9 V HN 0.663 nan 8.190 nan 0.000 0.455 10 E N -0.400 119.805 120.200 0.007 0.000 2.110 10 E HA -0.233 4.070 4.350 -0.079 0.000 0.193 10 E C 2.328 178.940 176.600 0.019 0.000 0.988 10 E CA 1.065 57.472 56.400 0.011 0.000 0.804 10 E CB -0.170 29.534 29.700 0.006 0.000 0.745 10 E HN 0.552 nan 8.360 nan 0.000 0.458 11 Q N 0.388 120.201 119.800 0.022 0.000 2.224 11 Q HA -0.026 4.267 4.340 -0.079 0.000 0.203 11 Q C 0.916 176.938 176.000 0.037 0.000 0.970 11 Q CA 0.571 56.389 55.803 0.026 0.000 0.865 11 Q CB -0.289 28.464 28.738 0.026 0.000 0.922 11 Q HN 0.342 nan 8.270 nan 0.000 0.445 12 L N 2.184 123.438 121.223 0.052 0.000 2.543 12 L HA -0.036 4.257 4.340 -0.079 0.000 0.285 12 L C 1.073 177.977 176.870 0.057 0.000 1.236 12 L CA 0.117 55.003 54.840 0.076 0.000 0.871 12 L CB -0.003 42.133 42.059 0.128 0.000 1.121 12 L HN 0.141 nan 8.230 nan 0.000 0.501 13 T N -1.444 113.136 114.554 0.043 0.000 2.847 13 T HA 0.172 4.475 4.350 -0.079 0.000 0.279 13 T C 0.899 175.620 174.700 0.034 0.000 0.984 13 T CA -0.721 61.395 62.100 0.028 0.000 0.988 13 T CB 1.307 70.180 68.868 0.009 0.000 1.040 13 T HN 0.652 nan 8.240 nan 0.000 0.528 14 E N 0.106 120.323 120.200 0.028 0.000 2.051 14 E HA -0.179 4.124 4.350 -0.079 0.000 0.192 14 E C 2.040 178.651 176.600 0.018 0.000 0.991 14 E CA 1.289 57.711 56.400 0.035 0.000 0.799 14 E CB -0.112 29.604 29.700 0.025 0.000 0.748 14 E HN 0.864 nan 8.360 nan 0.000 0.449 15 E N 0.849 121.044 120.200 -0.009 0.000 2.097 15 E HA -0.276 4.027 4.350 -0.079 0.000 0.196 15 E C 2.139 178.691 176.600 -0.081 0.000 1.000 15 E CA 1.381 57.759 56.400 -0.036 0.000 0.804 15 E CB 0.086 29.761 29.700 -0.041 0.000 0.740 15 E HN 0.304 nan 8.360 nan 0.000 0.454 16 Q N 0.168 119.911 119.800 -0.095 0.000 1.993 16 Q HA -0.184 4.108 4.340 -0.079 0.000 0.202 16 Q C 2.278 178.151 176.000 -0.211 0.000 0.984 16 Q CA 1.542 57.208 55.803 -0.228 0.000 0.837 16 Q CB -0.175 28.496 28.738 -0.113 0.000 0.902 16 Q HN 0.187 nan 8.270 nan 0.000 0.423 17 K N 0.760 121.205 120.400 0.075 0.000 2.103 17 K HA -0.141 4.132 4.320 -0.079 0.000 0.207 17 K C 1.740 178.510 176.600 0.284 0.000 1.048 17 K CA 1.394 57.863 56.287 0.303 0.000 0.930 17 K CB -0.224 32.432 32.500 0.260 0.000 0.716 17 K HN 0.289 nan 8.250 nan 0.000 0.444 18 N N 0.723 119.484 118.700 0.102 0.000 2.188 18 N HA -0.149 4.544 4.740 -0.079 0.000 0.184 18 N C 1.583 177.106 175.510 0.021 0.000 1.018 18 N CA 0.820 53.899 53.050 0.049 0.000 0.858 18 N CB 0.061 38.549 38.487 0.003 0.000 0.989 18 N HN 0.277 nan 8.380 nan 0.000 0.426 19 E N 0.318 120.482 120.200 -0.061 0.000 2.072 19 E HA -0.138 4.164 4.350 -0.079 0.000 0.191 19 E C 1.373 177.991 176.600 0.030 0.000 0.985 19 E CA 0.862 57.201 56.400 -0.102 0.000 0.801 19 E CB -0.088 29.458 29.700 -0.255 0.000 0.750 19 E HN 0.323 nan 8.360 nan 0.000 0.452 20 F N 1.488 121.561 119.950 0.205 0.000 2.216 20 F HA -0.121 4.368 4.527 -0.062 0.000 0.300 20 F C 2.345 178.415 175.800 0.450 0.000 1.085 20 F CA 0.958 59.190 58.000 0.387 0.000 1.326 20 F CB -0.457 38.805 39.000 0.437 0.000 1.027 20 F HN -0.108 nan 8.300 nan 0.000 0.497 21 K N 0.859 121.518 120.400 0.431 0.000 2.057 21 K HA -0.053 4.220 4.320 -0.079 0.000 0.206 21 K C 2.160 178.726 176.600 -0.058 0.000 1.050 21 K CA 1.414 57.635 56.287 -0.110 0.000 0.935 21 K CB -0.726 31.542 32.500 -0.385 0.000 0.715 21 K HN 0.083 nan 8.250 nan 0.000 0.439 22 A N 0.459 123.263 122.820 -0.027 0.000 1.940 22 A HA -0.085 4.188 4.320 -0.079 0.000 0.219 22 A C 2.348 179.842 177.584 -0.151 0.000 1.176 22 A CA 2.136 54.128 52.037 -0.074 0.000 0.631 22 A CB -1.017 17.952 19.000 -0.051 0.000 0.814 22 A HN 0.430 nan 8.150 nan 0.000 0.446 23 A N -1.170 121.555 122.820 -0.157 0.000 1.855 23 A HA 0.023 4.296 4.320 -0.079 0.000 0.215 23 A C 2.051 179.038 177.584 -0.995 0.000 1.191 23 A CA 1.477 53.181 52.037 -0.554 0.000 0.613 23 A CB -0.794 18.037 19.000 -0.282 0.000 0.829 23 A HN 0.671 nan 8.150 nan 0.000 0.442 24 F N 1.455 120.985 119.950 -0.700 0.000 2.091 24 F HA -0.256 4.219 4.527 -0.086 0.000 0.299 24 F C 1.824 177.383 175.800 -0.401 0.000 1.103 24 F CA 2.319 59.901 58.000 -0.697 0.000 1.228 24 F CB -0.215 38.528 39.000 -0.428 0.000 0.984 24 F HN 0.252 nan 8.300 nan 0.000 0.477 25 D N 0.327 120.608 120.400 -0.199 0.000 2.123 25 D HA -0.205 4.388 4.640 -0.079 0.000 0.196 25 D C 2.243 178.413 176.300 -0.216 0.000 0.992 25 D CA 1.639 55.525 54.000 -0.190 0.000 0.833 25 D CB -0.471 40.266 40.800 -0.106 0.000 0.954 25 D HN 0.404 nan 8.370 nan 0.000 0.455 26 I N 0.167 120.600 120.570 -0.229 0.000 2.439 26 I HA -0.202 3.920 4.170 -0.079 0.000 0.251 26 I C 1.649 177.783 176.117 0.028 0.000 1.139 26 I CA 0.743 61.982 61.300 -0.101 0.000 1.438 26 I CB -0.048 37.912 38.000 -0.068 0.000 1.085 26 I HN -0.179 nan 8.210 nan 0.000 0.427 27 F N 0.185 120.007 119.950 -0.214 0.000 2.293 27 F HA -0.052 4.425 4.527 -0.083 0.000 0.300 27 F C 2.308 177.924 175.800 -0.307 0.000 1.086 27 F CA 1.311 59.163 58.000 -0.246 0.000 1.375 27 F CB -1.414 37.403 39.000 -0.305 0.000 1.045 27 F HN 0.110 nan 8.300 nan 0.000 0.516 28 V N -2.258 117.511 119.914 -0.241 0.000 3.542 28 V HA 0.209 4.282 4.120 -0.079 0.000 0.296 28 V C 0.644 176.648 176.094 -0.150 0.000 1.364 28 V CA -0.225 61.914 62.300 -0.268 0.000 1.118 28 V CB -1.141 30.398 31.823 -0.473 0.000 0.972 28 V HN -0.006 nan 8.190 nan 0.000 0.430 29 L N 2.956 124.117 121.223 -0.103 0.000 2.562 29 L HA 0.516 4.809 4.340 -0.079 0.000 0.271 29 L C 1.506 178.347 176.870 -0.049 0.000 1.167 29 L CA 1.203 56.005 54.840 -0.064 0.000 0.917 29 L CB -0.112 41.922 42.059 -0.041 0.000 1.187 29 L HN 0.546 nan 8.230 nan 0.000 0.482 30 G N 2.222 110.996 108.800 -0.044 0.000 2.232 30 G HA2 -0.225 3.688 3.960 -0.079 0.000 0.226 30 G HA3 -0.225 3.688 3.960 -0.079 0.000 0.226 30 G C 0.408 175.287 174.900 -0.036 0.000 0.996 30 G CA -0.157 44.923 45.100 -0.034 0.000 0.626 30 G HN 0.905 nan 8.290 nan 0.000 0.509 31 A N 0.676 123.466 122.820 -0.051 0.000 2.488 31 A HA 0.596 4.868 4.320 -0.079 0.000 0.249 31 A C 1.149 178.716 177.584 -0.028 0.000 1.083 31 A CA 1.299 53.309 52.037 -0.045 0.000 0.768 31 A CB 0.349 19.307 19.000 -0.069 0.000 1.017 31 A HN 0.623 nan 8.150 nan 0.000 0.496 32 E N 1.150 121.340 120.200 -0.017 0.000 2.160 32 E HA -0.231 4.072 4.350 -0.079 0.000 0.195 32 E C 0.261 176.861 176.600 -0.001 0.000 0.991 32 E CA 1.681 58.077 56.400 -0.008 0.000 0.810 32 E CB 0.120 29.818 29.700 -0.004 0.000 0.742 32 E HN 0.834 nan 8.360 nan 0.000 0.466 33 D N -2.085 118.317 120.400 0.003 0.000 2.571 33 D HA 0.148 4.741 4.640 -0.079 0.000 0.239 33 D C 0.878 177.196 176.300 0.030 0.000 1.267 33 D CA 0.302 54.313 54.000 0.018 0.000 0.823 33 D CB 0.276 41.092 40.800 0.027 0.000 1.056 33 D HN 0.214 nan 8.370 nan 0.000 0.494 34 G N 0.384 109.188 108.800 0.008 0.000 2.166 34 G HA2 -0.272 3.641 3.960 -0.079 0.000 0.260 34 G HA3 -0.272 3.641 3.960 -0.079 0.000 0.260 34 G C 0.349 175.277 174.900 0.046 0.000 0.986 34 G CA 0.780 45.888 45.100 0.014 0.000 0.683 34 G HN 0.984 nan 8.290 nan 0.000 0.527 35 S N -0.948 114.774 115.700 0.037 0.000 2.638 35 S HA 0.805 5.228 4.470 -0.079 0.000 0.302 35 S C -0.122 174.474 174.600 -0.007 0.000 1.096 35 S CA -1.250 57.015 58.200 0.107 0.000 0.953 35 S CB 2.135 65.430 63.200 0.157 0.000 1.107 35 S HN 0.399 nan 8.310 nan 0.000 0.503 36 I N 3.672 124.266 120.570 0.040 0.000 2.308 36 I HA 0.259 4.382 4.170 -0.079 0.000 0.293 36 I C 1.084 177.226 176.117 0.041 0.000 1.078 36 I CA 0.165 61.470 61.300 0.008 0.000 1.292 36 I CB 0.027 38.072 38.000 0.076 0.000 1.423 36 I HN 0.933 nan 8.210 nan 0.000 0.493 37 S N 3.834 119.539 115.700 0.008 0.000 2.719 37 S HA 0.309 4.732 4.470 -0.079 0.000 0.285 37 S C 1.491 176.092 174.600 0.001 0.000 1.137 37 S CA 0.104 58.311 58.200 0.013 0.000 1.012 37 S CB 1.107 64.309 63.200 0.004 0.000 1.134 37 S HN 0.690 nan 8.310 nan 0.000 0.544 38 T N -1.329 113.225 114.554 0.000 0.000 2.803 38 T HA -0.180 4.122 4.350 -0.079 0.000 0.269 38 T C 1.601 176.287 174.700 -0.023 0.000 1.052 38 T CA 1.580 63.675 62.100 -0.009 0.000 1.136 38 T CB -0.617 68.247 68.868 -0.007 0.000 0.864 38 T HN 0.672 nan 8.240 nan 0.000 0.467 39 K N 1.066 121.451 120.400 -0.024 0.000 1.985 39 K HA -0.178 4.095 4.320 -0.079 0.000 0.210 39 K C 2.326 178.894 176.600 -0.052 0.000 1.047 39 K CA 1.874 58.141 56.287 -0.034 0.000 0.932 39 K CB -0.173 32.310 32.500 -0.028 0.000 0.716 39 K HN 0.317 nan 8.250 nan 0.000 0.439 40 E N 0.868 121.033 120.200 -0.058 0.000 2.153 40 E HA -0.179 4.123 4.350 -0.079 0.000 0.194 40 E C 1.717 178.237 176.600 -0.134 0.000 0.988 40 E CA 0.810 57.156 56.400 -0.090 0.000 0.811 40 E CB -0.155 29.493 29.700 -0.087 0.000 0.746 40 E HN 0.219 nan 8.360 nan 0.000 0.466 41 L N -0.016 121.152 121.223 -0.092 0.000 2.109 41 L HA 0.087 4.379 4.340 -0.079 0.000 0.207 41 L C 2.027 178.833 176.870 -0.107 0.000 1.086 41 L CA 2.036 56.817 54.840 -0.098 0.000 0.760 41 L CB -0.903 41.139 42.059 -0.029 0.000 0.910 41 L HN 0.163 nan 8.230 nan 0.000 0.437 42 G N -0.691 108.062 108.800 -0.078 0.000 2.422 42 G HA2 -0.244 3.668 3.960 -0.079 0.000 0.218 42 G HA3 -0.244 3.668 3.960 -0.079 0.000 0.218 42 G C 1.669 176.519 174.900 -0.084 0.000 1.146 42 G CA 0.725 45.785 45.100 -0.067 0.000 0.769 42 G HN 0.401 nan 8.290 nan 0.000 0.547 43 K N -0.004 120.336 120.400 -0.101 0.000 2.057 43 K HA -0.011 4.262 4.320 -0.079 0.000 0.207 43 K C 2.565 179.077 176.600 -0.146 0.000 1.049 43 K CA 1.053 57.278 56.287 -0.104 0.000 0.931 43 K CB -0.246 32.196 32.500 -0.097 0.000 0.714 43 K HN 0.225 nan 8.250 nan 0.000 0.440 44 V N 1.651 121.418 119.914 -0.246 0.000 2.307 44 V HA -0.259 3.814 4.120 -0.079 0.000 0.245 44 V C 2.354 178.335 176.094 -0.188 0.000 1.045 44 V CA 1.512 63.603 62.300 -0.350 0.000 1.024 44 V CB -0.398 31.011 31.823 -0.689 0.000 0.651 44 V HN 0.332 nan 8.190 nan 0.000 0.449 45 M N -0.327 119.190 119.600 -0.138 0.000 2.086 45 M HA -0.161 4.271 4.480 -0.079 0.000 0.261 45 M C 2.369 178.635 176.300 -0.056 0.000 1.067 45 M CA 1.820 57.074 55.300 -0.077 0.000 1.116 45 M CB -1.126 31.439 32.600 -0.058 0.000 1.348 45 M HN 0.285 nan 8.290 nan 0.000 0.407 46 R N -0.231 120.234 120.500 -0.059 0.000 2.092 46 R HA -0.058 4.234 4.340 -0.079 0.000 0.231 46 R C 2.224 178.504 176.300 -0.033 0.000 1.119 46 R CA 1.202 57.278 56.100 -0.040 0.000 0.970 46 R CB -0.385 29.892 30.300 -0.038 0.000 0.864 46 R HN 0.360 nan 8.270 nan 0.000 0.440 47 M N 0.723 120.297 119.600 -0.045 0.000 2.279 47 M HA -0.112 4.320 4.480 -0.079 0.000 0.264 47 M C 0.814 177.108 176.300 -0.010 0.000 1.062 47 M CA 1.527 56.811 55.300 -0.027 0.000 1.099 47 M CB 0.257 32.834 32.600 -0.038 0.000 1.394 47 M HN 0.082 nan 8.290 nan 0.000 0.426 48 L N -0.185 121.028 121.223 -0.016 0.000 2.848 48 L HA 0.317 4.610 4.340 -0.079 0.000 0.240 48 L C 1.109 177.978 176.870 -0.001 0.000 1.232 48 L CA 0.087 54.928 54.840 0.002 0.000 1.031 48 L CB -0.465 41.599 42.059 0.007 0.000 1.338 48 L HN 0.588 nan 8.230 nan 0.000 0.509 49 G N -0.608 108.189 108.800 -0.005 0.000 2.175 49 G HA2 -0.251 3.662 3.960 -0.079 0.000 0.265 49 G HA3 -0.251 3.662 3.960 -0.079 0.000 0.265 49 G C 0.395 175.291 174.900 -0.008 0.000 0.979 49 G CA 0.155 45.252 45.100 -0.005 0.000 0.663 49 G HN 0.402 nan 8.290 nan 0.000 0.533 50 Q N -0.481 119.311 119.800 -0.013 0.000 2.199 50 Q HA 0.544 4.837 4.340 -0.079 0.000 0.232 50 Q C -0.123 175.867 176.000 -0.017 0.000 0.969 50 Q CA -0.647 55.147 55.803 -0.014 0.000 0.925 50 Q CB 1.033 29.761 28.738 -0.017 0.000 1.198 50 Q HN 0.305 nan 8.270 nan 0.000 0.494 51 N N 1.279 119.970 118.700 -0.015 0.000 2.727 51 N HA 0.276 4.969 4.740 -0.079 0.000 0.252 51 N C -2.673 172.828 175.510 -0.015 0.000 1.283 51 N CA -1.036 52.005 53.050 -0.015 0.000 0.782 51 N CB 0.846 39.327 38.487 -0.011 0.000 1.199 51 N HN 0.269 nan 8.380 nan 0.000 0.520 52 P HA 0.320 nan 4.420 nan 0.000 0.290 52 P C -0.295 176.996 177.300 -0.015 0.000 1.275 52 P CA -0.329 62.761 63.100 -0.016 0.000 0.841 52 P CB 1.248 32.935 31.700 -0.020 0.000 1.042 53 T N -0.554 113.993 114.554 -0.012 0.000 2.828 53 T HA 0.221 4.523 4.350 -0.079 0.000 0.290 53 T C -1.813 172.881 174.700 -0.010 0.000 1.019 53 T CA -1.454 60.640 62.100 -0.010 0.000 1.031 53 T CB -0.049 68.815 68.868 -0.008 0.000 1.001 53 T HN 0.146 nan 8.240 nan 0.000 0.531 54 P HA -0.027 nan 4.420 nan 0.000 0.220 54 P C 1.096 178.392 177.300 -0.007 0.000 1.148 54 P CA 0.868 63.963 63.100 -0.009 0.000 0.803 54 P CB 0.065 31.761 31.700 -0.007 0.000 0.782 55 E N -0.253 119.944 120.200 -0.006 0.000 2.072 55 E HA -0.145 4.158 4.350 -0.079 0.000 0.190 55 E C 1.896 178.493 176.600 -0.005 0.000 0.982 55 E CA 1.025 57.422 56.400 -0.004 0.000 0.803 55 E CB -0.734 28.964 29.700 -0.004 0.000 0.755 55 E HN 0.376 nan 8.360 nan 0.000 0.453 56 E N 0.514 120.710 120.200 -0.007 0.000 2.085 56 E HA -0.171 4.132 4.350 -0.079 0.000 0.194 56 E C 2.053 178.647 176.600 -0.009 0.000 0.994 56 E CA 0.854 57.248 56.400 -0.009 0.000 0.801 56 E CB -0.168 29.526 29.700 -0.011 0.000 0.743 56 E HN 0.216 nan 8.360 nan 0.000 0.453 57 L N 0.699 121.917 121.223 -0.010 0.000 2.046 57 L HA -0.240 4.052 4.340 -0.079 0.000 0.208 57 L C 2.610 179.479 176.870 -0.002 0.000 1.077 57 L CA 1.305 56.140 54.840 -0.009 0.000 0.747 57 L CB -0.390 41.661 42.059 -0.012 0.000 0.896 57 L HN 0.154 nan 8.230 nan 0.000 0.432 58 Q N -0.097 119.703 119.800 -0.001 0.000 2.084 58 Q HA -0.235 4.058 4.340 -0.079 0.000 0.202 58 Q C 2.136 178.137 176.000 0.003 0.000 0.978 58 Q CA 1.715 57.520 55.803 0.003 0.000 0.844 58 Q CB -0.039 28.700 28.738 0.002 0.000 0.898 58 Q HN 0.544 nan 8.270 nan 0.000 0.426 59 E N 0.176 120.375 120.200 -0.001 0.000 2.077 59 E HA -0.177 4.125 4.350 -0.079 0.000 0.193 59 E C 1.980 178.576 176.600 -0.007 0.000 0.989 59 E CA 1.069 57.467 56.400 -0.003 0.000 0.800 59 E CB -0.083 29.614 29.700 -0.005 0.000 0.746 59 E HN 0.362 nan 8.360 nan 0.000 0.452 60 M N 0.335 119.930 119.600 -0.009 0.000 2.117 60 M HA -0.169 4.263 4.480 -0.079 0.000 0.262 60 M C 2.151 178.448 176.300 -0.005 0.000 1.065 60 M CA 1.074 56.365 55.300 -0.014 0.000 1.114 60 M CB -0.118 32.474 32.600 -0.013 0.000 1.361 60 M HN 0.132 nan 8.290 nan 0.000 0.408 61 I N 0.317 120.893 120.570 0.010 0.000 2.202 61 I HA -0.271 3.852 4.170 -0.079 0.000 0.242 61 I C 1.979 178.106 176.117 0.017 0.000 1.091 61 I CA 1.763 63.078 61.300 0.025 0.000 1.368 61 I CB -1.384 36.635 38.000 0.032 0.000 1.058 61 I HN 0.324 nan 8.210 nan 0.000 0.410 62 D N 0.900 121.307 120.400 0.011 0.000 2.182 62 D HA -0.221 4.371 4.640 -0.079 0.000 0.201 62 D C 2.010 178.313 176.300 0.005 0.000 0.986 62 D CA 1.171 55.176 54.000 0.009 0.000 0.847 62 D CB 0.113 40.917 40.800 0.007 0.000 0.942 62 D HN 0.364 nan 8.370 nan 0.000 0.467 63 E N -0.667 119.531 120.200 -0.005 0.000 2.209 63 E HA -0.137 4.166 4.350 -0.079 0.000 0.196 63 E C 1.664 178.256 176.600 -0.014 0.000 0.993 63 E CA 1.233 57.626 56.400 -0.012 0.000 0.819 63 E CB 0.200 29.878 29.700 -0.037 0.000 0.745 63 E HN 0.437 nan 8.360 nan 0.000 0.477 64 V N -2.214 117.691 119.914 -0.015 0.000 3.253 64 V HA 0.177 4.249 4.120 -0.079 0.000 0.320 64 V C 0.031 176.128 176.094 0.005 0.000 1.442 64 V CA -0.379 61.911 62.300 -0.016 0.000 1.097 64 V CB 0.572 32.368 31.823 -0.046 0.000 1.008 64 V HN -0.120 nan 8.190 nan 0.000 0.463 65 D N 2.052 122.461 120.400 0.014 0.000 2.551 65 D HA 0.170 4.763 4.640 -0.079 0.000 0.223 65 D C 1.408 177.719 176.300 0.019 0.000 1.144 65 D CA 0.064 54.078 54.000 0.023 0.000 1.025 65 D CB 0.607 41.422 40.800 0.026 0.000 1.085 65 D HN 0.341 nan 8.370 nan 0.000 0.506 66 E N 1.123 121.332 120.200 0.016 0.000 2.204 66 E HA -0.148 4.155 4.350 -0.079 0.000 0.195 66 E C 1.046 177.655 176.600 0.015 0.000 0.990 66 E CA 0.833 57.241 56.400 0.014 0.000 0.821 66 E CB 0.064 29.770 29.700 0.009 0.000 0.750 66 E HN 0.650 nan 8.360 nan 0.000 0.477 67 D N -1.045 119.367 120.400 0.019 0.000 2.363 67 D HA 0.095 4.688 4.640 -0.079 0.000 0.214 67 D C 1.085 177.397 176.300 0.020 0.000 1.093 67 D CA 0.426 54.438 54.000 0.020 0.000 0.837 67 D CB -0.176 40.638 40.800 0.023 0.000 0.948 67 D HN 0.088 nan 8.370 nan 0.000 0.507 68 G N 1.167 109.979 108.800 0.020 0.000 2.258 68 G HA2 -0.367 3.546 3.960 -0.079 0.000 0.274 68 G HA3 -0.367 3.546 3.960 -0.079 0.000 0.274 68 G C 1.033 175.946 174.900 0.022 0.000 1.021 68 G CA 0.955 46.067 45.100 0.019 0.000 0.798 68 G HN 0.626 nan 8.290 nan 0.000 0.507 69 S N -1.253 114.464 115.700 0.028 0.000 2.522 69 S HA 0.349 4.771 4.470 -0.079 0.000 0.227 69 S C 2.310 176.929 174.600 0.030 0.000 0.986 69 S CA 1.259 59.478 58.200 0.031 0.000 0.929 69 S CB 0.051 63.275 63.200 0.040 0.000 0.769 69 S HN 2.337 nan 8.310 nan 0.000 0.529 70 G N 0.917 109.735 108.800 0.030 0.000 2.159 70 G HA2 -0.233 3.680 3.960 -0.079 0.000 0.256 70 G HA3 -0.233 3.680 3.960 -0.079 0.000 0.256 70 G C 0.224 175.145 174.900 0.036 0.000 0.977 70 G CA 0.672 45.788 45.100 0.028 0.000 0.652 70 G HN 1.412 nan 8.290 nan 0.000 0.531 71 T N -3.367 111.217 114.554 0.049 0.000 2.865 71 T HA 0.720 5.022 4.350 -0.079 0.000 0.294 71 T C -0.771 173.988 174.700 0.097 0.000 1.119 71 T CA -0.335 61.806 62.100 0.068 0.000 1.007 71 T CB 2.827 71.737 68.868 0.069 0.000 1.225 71 T HN 0.898 nan 8.240 nan 0.000 0.515 72 V N 2.812 122.813 119.914 0.145 0.000 2.378 72 V HA 0.465 4.537 4.120 -0.079 0.000 0.288 72 V C -0.297 175.984 176.094 0.311 0.000 1.016 72 V CA -0.767 61.655 62.300 0.203 0.000 0.840 72 V CB 0.880 32.856 31.823 0.254 0.000 0.994 72 V HN 1.123 nan 8.190 nan 0.000 0.431 73 D N 2.837 123.373 120.400 0.226 0.000 2.506 73 D HA 0.176 4.768 4.640 -0.079 0.000 0.272 73 D C 0.993 177.282 176.300 -0.019 0.000 1.214 73 D CA -0.676 53.459 54.000 0.226 0.000 1.067 73 D CB 0.612 41.488 40.800 0.126 0.000 1.117 73 D HN 0.237 nan 8.370 nan 0.000 0.578 74 F N 0.265 119.838 119.950 -0.628 0.000 2.161 74 F HA -0.146 4.339 4.527 -0.071 0.000 0.300 74 F C 1.522 177.158 175.800 -0.274 0.000 1.089 74 F CA 1.576 59.032 58.000 -0.905 0.000 1.282 74 F CB -0.242 38.211 39.000 -0.911 0.000 1.010 74 F HN 0.242 nan 8.300 nan 0.000 0.485 75 D N 0.151 120.391 120.400 -0.266 0.000 2.117 75 D HA -0.172 4.421 4.640 -0.079 0.000 0.198 75 D C 2.020 178.186 176.300 -0.224 0.000 0.982 75 D CA 1.617 55.456 54.000 -0.269 0.000 0.828 75 D CB -0.420 40.317 40.800 -0.105 0.000 0.967 75 D HN 0.496 nan 8.370 nan 0.000 0.464 76 E N -0.057 120.078 120.200 -0.109 0.000 2.204 76 E HA -0.126 4.177 4.350 -0.079 0.000 0.194 76 E C 1.847 178.410 176.600 -0.061 0.000 0.989 76 E CA 0.203 56.568 56.400 -0.058 0.000 0.824 76 E CB -0.166 29.544 29.700 0.017 0.000 0.756 76 E HN 0.202 nan 8.360 nan 0.000 0.477 77 F N 1.648 121.466 119.950 -0.221 0.000 2.134 77 F HA -0.139 4.346 4.527 -0.071 0.000 0.299 77 F C 1.839 177.426 175.800 -0.355 0.000 1.097 77 F CA 1.174 59.063 58.000 -0.184 0.000 1.264 77 F CB -0.121 38.835 39.000 -0.074 0.000 1.001 77 F HN -0.086 nan 8.300 nan 0.000 0.479 78 L N -0.619 120.280 121.223 -0.541 0.000 2.079 78 L HA -0.244 4.048 4.340 -0.079 0.000 0.210 78 L C 2.339 178.913 176.870 -0.493 0.000 1.081 78 L CA 1.151 55.611 54.840 -0.633 0.000 0.752 78 L CB -0.857 40.887 42.059 -0.525 0.000 0.896 78 L HN 0.046 nan 8.230 nan 0.000 0.433 79 V N -0.544 119.164 119.914 -0.343 0.000 2.548 79 V HA -0.301 3.772 4.120 -0.079 0.000 0.249 79 V C 2.335 178.227 176.094 -0.336 0.000 1.055 79 V CA 1.669 63.817 62.300 -0.254 0.000 1.065 79 V CB -0.261 31.474 31.823 -0.147 0.000 0.681 79 V HN 0.453 nan 8.190 nan 0.000 0.462 80 M N -1.088 118.290 119.600 -0.370 0.000 2.175 80 M HA -0.165 4.267 4.480 -0.079 0.000 0.264 80 M C 2.132 178.151 176.300 -0.469 0.000 1.063 80 M CA 1.732 56.813 55.300 -0.365 0.000 1.119 80 M CB -0.036 32.402 32.600 -0.270 0.000 1.377 80 M HN 0.195 nan 8.290 nan 0.000 0.415 81 M N -0.690 118.498 119.600 -0.687 0.000 2.081 81 M HA -0.110 4.322 4.480 -0.079 0.000 0.261 81 M C 2.227 178.275 176.300 -0.421 0.000 1.075 81 M CA 1.285 56.170 55.300 -0.692 0.000 1.133 81 M CB -1.450 30.391 32.600 -1.265 0.000 1.330 81 M HN 0.164 nan 8.290 nan 0.000 0.414 82 V N 0.388 120.075 119.914 -0.378 0.000 2.252 82 V HA -0.312 3.761 4.120 -0.079 0.000 0.249 82 V C 2.683 178.646 176.094 -0.217 0.000 1.056 82 V CA 2.101 64.282 62.300 -0.198 0.000 1.022 82 V CB -0.736 31.015 31.823 -0.121 0.000 0.641 82 V HN 0.469 nan 8.190 nan 0.000 0.445 83 R N 0.849 121.103 120.500 -0.410 0.000 2.112 83 R HA -0.162 4.130 4.340 -0.079 0.000 0.242 83 R C 1.392 177.452 176.300 -0.400 0.000 1.137 83 R CA 1.650 57.303 56.100 -0.745 0.000 0.944 83 R CB -0.538 29.262 30.300 -0.834 0.000 0.857 83 R HN 0.663 nan 8.270 nan 0.000 0.435 84 S N 1.490 117.016 115.700 -0.290 0.000 2.752 84 S HA 0.115 4.538 4.470 -0.079 0.000 0.329 84 S C 0.265 174.804 174.600 -0.102 0.000 1.204 84 S CA 0.128 58.223 58.200 -0.175 0.000 1.252 84 S CB -0.385 62.721 63.200 -0.158 0.000 1.053 84 S HN 0.384 nan 8.310 nan 0.000 0.533 85 M N 0.000 119.560 119.600 -0.066 0.000 2.572 85 M HA 0.000 4.433 4.480 -0.079 0.000 0.227 85 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 85 M CB 0.000 32.605 32.600 0.008 0.000 1.302 85 M HN 0.000 nan 8.290 nan 0.000 0.411