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 2zop_1_C DATA FIRST_RESID 4 DATA SEQUENCE RSQVWAQKAY EKVREAAKGE GRGEYRDXAL KLPVLVRQAG LSQALAFVDS DATA SEQUENCE XGKEAHKALG NDLAQVLGYR DLRELAEAAR EAELLQYLRL TREVLAAAEW DATA SEQUENCE FKRFAQALI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.859 176.300 -0.735 0.000 0.893 4 R CA 0.000 55.741 56.100 -0.598 0.000 0.921 4 R CB 0.000 29.863 30.300 -0.729 0.000 0.687 5 S N 1.080 116.493 115.700 -0.479 0.000 2.387 5 S HA -0.304 4.166 4.470 0.000 0.000 0.230 5 S C 1.766 176.167 174.600 -0.332 0.000 1.035 5 S CA 1.735 59.837 58.200 -0.163 0.000 1.014 5 S CB -0.367 62.932 63.200 0.164 0.000 0.836 5 S HN 0.555 nan 8.310 nan 0.000 0.466 6 Q N 0.446 120.077 119.800 -0.281 0.000 2.119 6 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 6 Q C 2.160 177.998 176.000 -0.270 0.000 0.972 6 Q CA 1.412 57.048 55.803 -0.278 0.000 0.847 6 Q CB -0.297 28.341 28.738 -0.168 0.000 0.903 6 Q HN 0.452 nan 8.270 nan 0.000 0.433 7 V N -0.129 119.630 119.914 -0.259 0.000 2.427 7 V HA -0.184 3.936 4.120 0.000 0.000 0.248 7 V C 1.605 177.653 176.094 -0.076 0.000 1.051 7 V CA 1.464 63.659 62.300 -0.175 0.000 1.048 7 V CB -0.474 31.231 31.823 -0.196 0.000 0.666 7 V HN 0.582 nan 8.190 nan 0.000 0.456 8 W N 0.191 121.349 121.300 -0.237 0.000 2.381 8 W HA -0.033 4.627 4.660 0.000 0.000 0.301 8 W C 2.711 178.951 176.519 -0.465 0.000 1.205 8 W CA 1.469 58.659 57.345 -0.258 0.000 1.285 8 W CB -1.525 27.813 29.460 -0.205 0.000 1.133 8 W HN 0.372 nan 8.180 nan 0.000 0.521 9 A N 0.095 122.525 122.820 -0.650 0.000 1.883 9 A HA -0.289 4.031 4.320 0.000 0.000 0.217 9 A C 2.017 179.510 177.584 -0.152 0.000 1.186 9 A CA 2.282 53.891 52.037 -0.713 0.000 0.624 9 A CB -1.146 17.184 19.000 -1.116 0.000 0.822 9 A HN 0.393 nan 8.150 nan 0.000 0.444 10 Q N -0.282 119.412 119.800 -0.175 0.000 2.020 10 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 10 Q C 2.050 178.034 176.000 -0.027 0.000 0.982 10 Q CA 2.072 57.824 55.803 -0.086 0.000 0.838 10 Q CB -0.151 28.539 28.738 -0.080 0.000 0.899 10 Q HN 0.681 nan 8.270 nan 0.000 0.423 11 K N -0.089 120.298 120.400 -0.021 0.000 2.026 11 K HA -0.140 4.181 4.320 0.000 0.000 0.208 11 K C 2.128 178.674 176.600 -0.090 0.000 1.048 11 K CA 1.187 57.474 56.287 0.001 0.000 0.929 11 K CB -0.249 32.306 32.500 0.091 0.000 0.713 11 K HN 0.272 nan 8.250 nan 0.000 0.439 12 A N 1.011 123.712 122.820 -0.198 0.000 1.902 12 A HA -0.215 4.105 4.320 0.000 0.000 0.217 12 A C 2.117 179.513 177.584 -0.313 0.000 1.181 12 A CA 1.460 53.130 52.037 -0.611 0.000 0.623 12 A CB -0.822 17.847 19.000 -0.551 0.000 0.818 12 A HN 0.472 nan 8.150 nan 0.000 0.443 13 Y N 1.112 121.172 120.300 -0.399 0.000 2.165 13 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 13 Y C 2.126 177.826 175.900 -0.334 0.000 1.155 13 Y CA 2.201 59.886 58.100 -0.693 0.000 1.164 13 Y CB -0.447 37.358 38.460 -1.092 0.000 0.978 13 Y HN 0.501 nan 8.280 nan 0.000 0.513 14 E N 0.133 120.071 120.200 -0.436 0.000 2.038 14 E HA -0.213 4.137 4.350 0.000 0.000 0.195 14 E C 2.168 178.597 176.600 -0.285 0.000 1.000 14 E CA 1.408 57.571 56.400 -0.394 0.000 0.803 14 E CB -0.125 29.491 29.700 -0.140 0.000 0.750 14 E HN 0.314 nan 8.360 nan 0.000 0.448 15 K N 0.639 120.960 120.400 -0.131 0.000 2.032 15 K HA -0.115 4.205 4.320 0.000 0.000 0.209 15 K C 2.275 178.865 176.600 -0.017 0.000 1.048 15 K CA 0.838 57.137 56.287 0.020 0.000 0.927 15 K CB -0.635 32.041 32.500 0.294 0.000 0.712 15 K HN 0.071 nan 8.250 nan 0.000 0.441 16 V N 1.370 121.280 119.914 -0.007 0.000 2.407 16 V HA -0.199 3.921 4.120 0.000 0.000 0.248 16 V C 2.623 178.637 176.094 -0.132 0.000 1.055 16 V CA 1.596 63.927 62.300 0.052 0.000 1.049 16 V CB -0.494 31.440 31.823 0.184 0.000 0.662 16 V HN 0.327 nan 8.190 nan 0.000 0.455 17 R N 0.157 120.472 120.500 -0.307 0.000 2.073 17 R HA -0.189 4.151 4.340 0.000 0.000 0.234 17 R C 2.341 178.511 176.300 -0.218 0.000 1.134 17 R CA 1.970 57.878 56.100 -0.319 0.000 0.952 17 R CB -0.195 29.768 30.300 -0.561 0.000 0.850 17 R HN 0.609 nan 8.270 nan 0.000 0.433 18 E N -0.285 119.785 120.200 -0.217 0.000 2.110 18 E HA -0.185 4.165 4.350 0.000 0.000 0.193 18 E C 1.854 178.337 176.600 -0.195 0.000 0.988 18 E CA 1.183 57.482 56.400 -0.168 0.000 0.804 18 E CB -0.076 29.543 29.700 -0.135 0.000 0.745 18 E HN 0.454 nan 8.360 nan 0.000 0.458 19 A N 1.256 123.901 122.820 -0.291 0.000 1.968 19 A HA 0.031 4.351 4.320 0.000 0.000 0.217 19 A C 2.292 179.710 177.584 -0.277 0.000 1.169 19 A CA 1.196 52.959 52.037 -0.457 0.000 0.638 19 A CB -0.319 17.989 19.000 -1.153 0.000 0.812 19 A HN 0.260 nan 8.150 nan 0.000 0.446 20 A N -0.806 121.910 122.820 -0.173 0.000 2.248 20 A HA 0.009 4.329 4.320 0.000 0.000 0.210 20 A C 1.517 179.061 177.584 -0.066 0.000 1.174 20 A CA 1.087 53.077 52.037 -0.078 0.000 0.750 20 A CB -0.127 18.851 19.000 -0.037 0.000 0.780 20 A HN 0.256 nan 8.150 nan 0.000 0.478 21 K N -0.099 120.248 120.400 -0.088 0.000 2.373 21 K HA 0.184 4.504 4.320 0.000 0.000 0.202 21 K C 0.686 177.250 176.600 -0.060 0.000 1.025 21 K CA 0.535 56.784 56.287 -0.064 0.000 1.115 21 K CB 0.302 32.763 32.500 -0.065 0.000 0.858 21 K HN 0.315 nan 8.250 nan 0.000 0.525 22 G N 0.406 109.161 108.800 -0.075 0.000 2.417 22 G HA2 0.228 4.189 3.960 0.000 0.000 0.334 22 G HA3 0.228 4.189 3.960 0.000 0.000 0.334 22 G C 0.331 175.205 174.900 -0.043 0.000 1.150 22 G CA -0.470 44.592 45.100 -0.063 0.000 0.923 22 G HN -0.018 nan 8.290 nan 0.000 0.485 23 E N 0.744 120.925 120.200 -0.032 0.000 2.209 23 E HA -0.085 4.265 4.350 0.000 0.000 0.196 23 E C 1.957 178.547 176.600 -0.017 0.000 0.993 23 E CA 0.901 57.288 56.400 -0.020 0.000 0.819 23 E CB 0.156 29.845 29.700 -0.019 0.000 0.745 23 E HN 0.485 nan 8.360 nan 0.000 0.477 24 G N 1.371 110.156 108.800 -0.024 0.000 3.591 24 G HA2 -0.042 3.919 3.960 0.000 0.000 0.282 24 G HA3 -0.042 3.919 3.960 0.000 0.000 0.282 24 G C 1.069 175.979 174.900 0.017 0.000 1.238 24 G CA -0.375 44.715 45.100 -0.017 0.000 0.993 24 G HN 0.154 nan 8.290 nan 0.000 0.542 25 R N -0.740 119.770 120.500 0.016 0.000 2.075 25 R HA 0.028 4.368 4.340 0.000 0.000 0.232 25 R C 2.395 178.766 176.300 0.118 0.000 1.126 25 R CA 1.333 57.464 56.100 0.052 0.000 0.963 25 R CB -0.744 29.569 30.300 0.022 0.000 0.858 25 R HN 0.104 nan 8.270 nan 0.000 0.435 26 G N 1.406 110.254 108.800 0.080 0.000 2.442 26 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 26 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 26 G C 1.155 176.123 174.900 0.114 0.000 1.141 26 G CA 0.875 46.029 45.100 0.090 0.000 0.763 26 G HN 0.525 nan 8.290 nan 0.000 0.554 27 E N -0.776 119.475 120.200 0.086 0.000 2.107 27 E HA -0.091 4.259 4.350 0.000 0.000 0.191 27 E C 2.101 178.802 176.600 0.168 0.000 0.982 27 E CA 0.638 57.079 56.400 0.069 0.000 0.809 27 E CB -0.238 29.349 29.700 -0.189 0.000 0.756 27 E HN 0.558 nan 8.360 nan 0.000 0.459 28 Y N 2.268 122.590 120.300 0.037 0.000 2.145 28 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 28 Y C 2.549 178.521 175.900 0.119 0.000 1.145 28 Y CA 1.831 59.980 58.100 0.080 0.000 1.148 28 Y CB 0.012 38.507 38.460 0.059 0.000 0.981 28 Y HN -0.177 nan 8.280 nan 0.000 0.507 29 R N 0.818 121.484 120.500 0.276 0.000 2.083 29 R HA -0.138 4.203 4.340 0.000 0.000 0.237 29 R C 0.433 176.797 176.300 0.107 0.000 1.137 29 R CA 1.465 57.677 56.100 0.187 0.000 0.951 29 R CB -0.565 29.838 30.300 0.172 0.000 0.851 29 R HN 0.302 nan 8.270 nan 0.000 0.434 33 L N -0.080 121.143 121.223 0.000 0.000 2.313 33 L HA 0.036 4.376 4.340 0.000 0.000 0.214 33 L C 2.274 179.125 176.870 -0.032 0.000 1.119 33 L CA 1.661 56.498 54.840 -0.005 0.000 0.809 33 L CB -0.201 41.863 42.059 0.009 0.000 0.933 33 L HN 0.354 nan 8.230 nan 0.000 0.449 34 K N 0.496 120.871 120.400 -0.041 0.000 2.211 34 K HA -0.054 4.266 4.320 0.000 0.000 0.201 34 K C 1.834 178.381 176.600 -0.090 0.000 1.052 34 K CA 0.517 56.763 56.287 -0.070 0.000 0.973 34 K CB -0.162 32.294 32.500 -0.074 0.000 0.766 34 K HN -0.028 nan 8.250 nan 0.000 0.466 35 L N 1.386 122.562 121.223 -0.079 0.000 2.043 35 L HA -0.097 4.243 4.340 0.000 0.000 0.212 35 L C -1.303 175.514 176.870 -0.089 0.000 1.075 35 L CA 1.973 56.762 54.840 -0.086 0.000 0.752 35 L CB -1.120 40.881 42.059 -0.097 0.000 0.891 35 L HN 0.115 nan 8.230 nan 0.000 0.432 36 P HA -0.184 nan 4.420 nan 0.000 0.215 36 P C 2.144 179.395 177.300 -0.082 0.000 1.157 36 P CA 1.622 64.675 63.100 -0.078 0.000 0.868 36 P CB -0.109 31.548 31.700 -0.072 0.000 0.788 37 V N -0.735 119.128 119.914 -0.085 0.000 2.515 37 V HA -0.197 3.923 4.120 0.000 0.000 0.250 37 V C 2.129 178.161 176.094 -0.104 0.000 1.058 37 V CA 1.536 63.783 62.300 -0.088 0.000 1.064 37 V CB -1.077 30.694 31.823 -0.088 0.000 0.675 37 V HN 0.001 nan 8.190 nan 0.000 0.461 38 L N -0.800 120.347 121.223 -0.127 0.000 2.017 38 L HA -0.136 4.204 4.340 0.000 0.000 0.208 38 L C 2.497 179.303 176.870 -0.105 0.000 1.073 38 L CA 1.627 56.377 54.840 -0.151 0.000 0.745 38 L CB -0.615 41.329 42.059 -0.191 0.000 0.894 38 L HN 0.231 nan 8.230 nan 0.000 0.432 39 V N -0.277 119.582 119.914 -0.091 0.000 2.407 39 V HA -0.260 3.860 4.120 0.000 0.000 0.248 39 V C 2.606 178.660 176.094 -0.068 0.000 1.055 39 V CA 1.638 63.892 62.300 -0.078 0.000 1.049 39 V CB -0.652 31.118 31.823 -0.089 0.000 0.662 39 V HN 0.412 nan 8.190 nan 0.000 0.455 40 R N -0.294 120.165 120.500 -0.068 0.000 2.066 40 R HA -0.128 4.212 4.340 0.000 0.000 0.232 40 R C 2.374 178.646 176.300 -0.046 0.000 1.131 40 R CA 1.556 57.623 56.100 -0.055 0.000 0.955 40 R CB -0.248 30.018 30.300 -0.055 0.000 0.851 40 R HN 0.617 nan 8.270 nan 0.000 0.432 41 Q N -0.620 119.146 119.800 -0.057 0.000 2.204 41 Q HA 0.089 4.429 4.340 0.000 0.000 0.198 41 Q C 1.639 177.612 176.000 -0.045 0.000 0.946 41 Q CA 1.075 56.847 55.803 -0.052 0.000 0.859 41 Q CB 0.345 29.044 28.738 -0.066 0.000 0.946 41 Q HN 0.263 nan 8.270 nan 0.000 0.474 42 A N 0.497 123.285 122.820 -0.053 0.000 2.303 42 A HA 0.463 4.783 4.320 0.000 0.000 0.217 42 A C 0.801 178.383 177.584 -0.002 0.000 1.205 42 A CA 0.632 52.647 52.037 -0.037 0.000 0.875 42 A CB 0.241 19.203 19.000 -0.062 0.000 0.910 42 A HN 0.328 nan 8.150 nan 0.000 0.501 43 G N -1.492 107.309 108.800 0.002 0.000 2.690 43 G HA2 0.016 3.977 3.960 0.000 0.000 0.686 43 G HA3 0.016 3.977 3.960 0.000 0.000 0.686 43 G C 0.231 175.153 174.900 0.036 0.000 1.277 43 G CA -0.188 44.940 45.100 0.047 0.000 0.799 43 G HN 0.927 nan 8.290 nan 0.000 0.613 44 L N 1.357 122.591 121.223 0.019 0.000 1.970 44 L HA -0.016 4.324 4.340 0.000 0.000 0.212 44 L C 2.912 179.814 176.870 0.053 0.000 1.071 44 L CA 3.422 58.237 54.840 -0.041 0.000 0.751 44 L CB -0.993 40.910 42.059 -0.260 0.000 0.889 44 L HN 0.870 nan 8.230 nan 0.000 0.432 45 S N -0.849 114.964 115.700 0.189 0.000 2.370 45 S HA -0.256 4.214 4.470 0.000 0.000 0.226 45 S C 1.894 176.535 174.600 0.068 0.000 1.033 45 S CA 1.544 59.820 58.200 0.128 0.000 1.011 45 S CB -0.357 62.925 63.200 0.136 0.000 0.852 45 S HN 0.549 nan 8.310 nan 0.000 0.457 46 Q N 0.283 120.122 119.800 0.064 0.000 2.124 46 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 46 Q C 2.501 178.535 176.000 0.058 0.000 0.977 46 Q CA 1.299 57.131 55.803 0.049 0.000 0.850 46 Q CB -0.312 28.443 28.738 0.029 0.000 0.901 46 Q HN 0.609 nan 8.270 nan 0.000 0.429 47 A N 0.713 123.552 122.820 0.030 0.000 1.898 47 A HA -0.149 4.171 4.320 0.000 0.000 0.216 47 A C 2.011 179.636 177.584 0.068 0.000 1.181 47 A CA 1.022 53.074 52.037 0.024 0.000 0.620 47 A CB -0.618 18.363 19.000 -0.030 0.000 0.819 47 A HN 0.300 nan 8.150 nan 0.000 0.442 48 L N -0.871 120.369 121.223 0.028 0.000 2.141 48 L HA -0.151 4.189 4.340 0.000 0.000 0.209 48 L C 3.037 179.920 176.870 0.022 0.000 1.094 48 L CA 0.894 55.738 54.840 0.006 0.000 0.763 48 L CB -0.556 41.486 42.059 -0.028 0.000 0.908 48 L HN 0.442 nan 8.230 nan 0.000 0.437 49 A N -0.034 122.812 122.820 0.043 0.000 1.930 49 A HA -0.250 4.071 4.320 0.000 0.000 0.217 49 A C 2.165 179.772 177.584 0.039 0.000 1.175 49 A CA 1.275 53.331 52.037 0.031 0.000 0.627 49 A CB -0.740 18.283 19.000 0.039 0.000 0.815 49 A HN 0.402 nan 8.150 nan 0.000 0.443 50 F N 0.704 120.627 119.950 -0.045 0.000 2.134 50 F HA -0.149 4.378 4.527 0.000 0.000 0.299 50 F C 2.118 177.879 175.800 -0.064 0.000 1.097 50 F CA 1.957 59.924 58.000 -0.055 0.000 1.264 50 F CB -0.125 38.836 39.000 -0.065 0.000 1.001 50 F HN 0.030 nan 8.300 nan 0.000 0.479 51 V N 0.104 120.023 119.914 0.009 0.000 2.453 51 V HA -0.272 3.848 4.120 0.000 0.000 0.247 51 V C 1.880 177.900 176.094 -0.122 0.000 1.048 51 V CA 2.108 64.362 62.300 -0.077 0.000 1.049 51 V CB -0.762 31.058 31.823 -0.006 0.000 0.672 51 V HN 0.321 nan 8.190 nan 0.000 0.457 52 D N 0.407 120.756 120.400 -0.085 0.000 2.350 52 D HA -0.068 4.572 4.640 0.000 0.000 0.216 52 D C 1.166 177.409 176.300 -0.095 0.000 0.968 52 D CA 0.830 54.787 54.000 -0.072 0.000 0.894 52 D CB 0.069 40.841 40.800 -0.047 0.000 0.909 52 D HN 0.632 nan 8.370 nan 0.000 0.520 56 K N 1.484 121.914 120.400 0.049 0.000 2.350 56 K HA 0.440 4.760 4.320 0.000 0.000 0.279 56 K C 0.859 177.425 176.600 -0.058 0.000 1.027 56 K CA 0.054 56.316 56.287 -0.041 0.000 0.969 56 K CB 2.023 34.419 32.500 -0.175 0.000 0.954 56 K HN 0.370 nan 8.250 nan 0.000 0.474 57 E N 2.770 122.937 120.200 -0.054 0.000 2.097 57 E HA -0.250 4.100 4.350 0.000 0.000 0.196 57 E C 1.640 178.230 176.600 -0.017 0.000 1.000 57 E CA 2.028 58.412 56.400 -0.027 0.000 0.804 57 E CB -0.108 29.579 29.700 -0.022 0.000 0.740 57 E HN 0.695 nan 8.360 nan 0.000 0.454 58 A N 0.320 123.098 122.820 -0.070 0.000 1.908 58 A HA -0.249 4.071 4.320 0.000 0.000 0.218 58 A C 1.975 179.590 177.584 0.051 0.000 1.181 58 A CA 1.913 53.945 52.037 -0.008 0.000 0.627 58 A CB -0.936 18.015 19.000 -0.082 0.000 0.818 58 A HN 0.380 nan 8.150 nan 0.000 0.445 59 H N 0.104 119.198 119.070 0.040 0.000 2.321 59 H HA -0.057 4.500 4.556 0.000 0.000 0.300 59 H C 1.814 177.117 175.328 -0.043 0.000 1.087 59 H CA 1.705 57.743 56.048 -0.017 0.000 1.319 59 H CB -0.308 29.426 29.762 -0.046 0.000 1.379 59 H HN 0.544 nan 8.280 nan 0.000 0.501 60 K N 0.486 120.942 120.400 0.094 0.000 2.365 60 K HA 0.076 4.396 4.320 0.000 0.000 0.199 60 K C 2.255 178.879 176.600 0.039 0.000 1.045 60 K CA 0.583 56.888 56.287 0.030 0.000 0.962 60 K CB 0.159 32.666 32.500 0.012 0.000 0.759 60 K HN 0.143 nan 8.250 nan 0.000 0.469 61 A N 1.643 124.522 122.820 0.099 0.000 1.933 61 A HA -0.155 4.165 4.320 0.000 0.000 0.218 61 A C 2.112 179.824 177.584 0.213 0.000 1.175 61 A CA 1.070 53.216 52.037 0.182 0.000 0.628 61 A CB -0.402 18.764 19.000 0.277 0.000 0.814 61 A HN 0.252 nan 8.150 nan 0.000 0.444 62 L N 0.015 121.250 121.223 0.020 0.000 2.017 62 L HA 0.002 4.342 4.340 0.000 0.000 0.208 62 L C 2.413 179.102 176.870 -0.301 0.000 1.073 62 L CA 2.396 57.023 54.840 -0.355 0.000 0.745 62 L CB -1.024 40.672 42.059 -0.605 0.000 0.894 62 L HN 0.285 nan 8.230 nan 0.000 0.432 63 G N -0.520 108.171 108.800 -0.181 0.000 2.440 63 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 63 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 63 G C 1.441 176.272 174.900 -0.115 0.000 1.154 63 G CA 0.951 45.956 45.100 -0.158 0.000 0.767 63 G HN 0.486 nan 8.290 nan 0.000 0.552 64 N N 1.185 119.859 118.700 -0.044 0.000 2.106 64 N HA -0.088 4.652 4.740 0.000 0.000 0.188 64 N C 1.785 177.311 175.510 0.027 0.000 1.029 64 N CA 1.371 54.424 53.050 0.006 0.000 0.848 64 N CB -0.378 38.131 38.487 0.037 0.000 1.007 64 N HN 0.192 nan 8.380 nan 0.000 0.423 65 D N 1.215 121.642 120.400 0.045 0.000 2.104 65 D HA -0.141 4.499 4.640 0.000 0.000 0.194 65 D C 2.086 178.440 176.300 0.091 0.000 0.994 65 D CA 0.536 54.622 54.000 0.144 0.000 0.830 65 D CB -0.479 40.518 40.800 0.328 0.000 0.959 65 D HN 0.115 nan 8.370 nan 0.000 0.452 66 L N 0.895 121.933 121.223 -0.308 0.000 2.042 66 L HA -0.113 4.227 4.340 0.000 0.000 0.210 66 L C 2.108 178.972 176.870 -0.010 0.000 1.076 66 L CA 1.978 56.622 54.840 -0.326 0.000 0.749 66 L CB -0.909 40.792 42.059 -0.596 0.000 0.893 66 L HN -0.005 nan 8.230 nan 0.000 0.432 67 A N -1.018 121.798 122.820 -0.008 0.000 1.883 67 A HA -0.287 4.033 4.320 0.000 0.000 0.217 67 A C 2.192 179.901 177.584 0.209 0.000 1.186 67 A CA 1.984 54.080 52.037 0.098 0.000 0.624 67 A CB -0.676 18.356 19.000 0.054 0.000 0.822 67 A HN 0.673 nan 8.150 nan 0.000 0.444 68 Q N -0.596 119.300 119.800 0.160 0.000 2.061 68 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 68 Q C 2.117 178.225 176.000 0.180 0.000 0.984 68 Q CA 1.707 57.605 55.803 0.159 0.000 0.846 68 Q CB -0.441 28.380 28.738 0.138 0.000 0.902 68 Q HN 0.474 nan 8.270 nan 0.000 0.421 69 V N 1.184 121.236 119.914 0.230 0.000 2.392 69 V HA -0.240 3.880 4.120 0.000 0.000 0.249 69 V C 1.914 178.169 176.094 0.268 0.000 1.059 69 V CA 1.498 63.959 62.300 0.268 0.000 1.051 69 V CB -0.400 31.639 31.823 0.359 0.000 0.658 69 V HN 0.374 nan 8.190 nan 0.000 0.455 70 L N 0.179 121.549 121.223 0.246 0.000 2.627 70 L HA 0.275 4.615 4.340 0.000 0.000 0.233 70 L C 1.638 178.569 176.870 0.100 0.000 1.144 70 L CA 0.772 55.775 54.840 0.273 0.000 0.892 70 L CB -0.596 41.680 42.059 0.361 0.000 1.039 70 L HN 0.538 nan 8.230 nan 0.000 0.442 71 G N -1.070 107.763 108.800 0.055 0.000 2.136 71 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 71 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 71 G C -0.173 174.572 174.900 -0.260 0.000 0.989 71 G CA -0.357 44.680 45.100 -0.106 0.000 0.682 71 G HN 0.278 nan 8.290 nan 0.000 0.522 72 Y N -1.118 119.219 120.300 0.061 0.000 2.387 72 Y HA 0.626 5.176 4.550 0.000 0.000 0.330 72 Y C 1.583 177.507 175.900 0.039 0.000 1.133 72 Y CA -0.748 57.378 58.100 0.044 0.000 1.152 72 Y CB 1.093 39.574 38.460 0.035 0.000 1.215 72 Y HN -0.006 nan 8.280 nan 0.000 0.466 73 R N 0.533 121.140 120.500 0.179 0.000 2.148 73 R HA -0.070 4.270 4.340 0.000 0.000 0.227 73 R C -0.749 175.613 176.300 0.102 0.000 1.103 73 R CA 1.608 57.774 56.100 0.110 0.000 0.983 73 R CB 0.043 30.392 30.300 0.082 0.000 0.874 73 R HN 0.934 nan 8.270 nan 0.000 0.451 74 D N -3.139 117.330 120.400 0.115 0.000 2.725 74 D HA -0.080 4.560 4.640 0.000 0.000 0.292 74 D C 0.253 176.577 176.300 0.041 0.000 1.288 74 D CA -0.697 53.345 54.000 0.069 0.000 0.784 74 D CB -0.009 40.818 40.800 0.045 0.000 1.308 74 D HN -0.117 nan 8.370 nan 0.000 0.429 75 L N 0.830 122.057 121.223 0.006 0.000 2.012 75 L HA -0.015 4.325 4.340 0.000 0.000 0.210 75 L C 2.433 179.273 176.870 -0.050 0.000 1.073 75 L CA 2.205 57.024 54.840 -0.035 0.000 0.748 75 L CB -0.671 41.366 42.059 -0.038 0.000 0.891 75 L HN 0.685 nan 8.230 nan 0.000 0.431 76 R N -0.490 119.995 120.500 -0.025 0.000 2.091 76 R HA -0.252 4.089 4.340 0.000 0.000 0.238 76 R C 2.344 178.624 176.300 -0.032 0.000 1.136 76 R CA 1.946 58.031 56.100 -0.025 0.000 0.959 76 R CB -0.343 29.953 30.300 -0.007 0.000 0.856 76 R HN 0.652 nan 8.270 nan 0.000 0.437 77 E N 0.083 120.278 120.200 -0.009 0.000 2.077 77 E HA -0.216 4.134 4.350 0.000 0.000 0.193 77 E C 1.954 178.466 176.600 -0.147 0.000 0.989 77 E CA 1.179 57.587 56.400 0.014 0.000 0.800 77 E CB -0.080 29.702 29.700 0.136 0.000 0.746 77 E HN 0.300 nan 8.360 nan 0.000 0.452 78 L N 0.709 121.741 121.223 -0.318 0.000 2.056 78 L HA -0.026 4.314 4.340 0.000 0.000 0.207 78 L C 2.226 178.895 176.870 -0.334 0.000 1.078 78 L CA 2.178 56.614 54.840 -0.672 0.000 0.749 78 L CB -0.786 40.961 42.059 -0.520 0.000 0.901 78 L HN 0.153 nan 8.230 nan 0.000 0.433 79 A N -0.747 121.968 122.820 -0.175 0.000 1.902 79 A HA -0.231 4.089 4.320 0.000 0.000 0.217 79 A C 2.203 179.752 177.584 -0.058 0.000 1.181 79 A CA 1.847 53.831 52.037 -0.089 0.000 0.623 79 A CB -0.665 18.303 19.000 -0.053 0.000 0.818 79 A HN 0.615 nan 8.150 nan 0.000 0.443 80 E N -0.437 119.728 120.200 -0.057 0.000 2.077 80 E HA -0.112 4.238 4.350 0.000 0.000 0.193 80 E C 2.314 178.907 176.600 -0.010 0.000 0.989 80 E CA 0.933 57.321 56.400 -0.020 0.000 0.800 80 E CB -0.258 29.442 29.700 -0.001 0.000 0.746 80 E HN 0.627 nan 8.360 nan 0.000 0.452 81 A N 1.259 124.049 122.820 -0.049 0.000 1.930 81 A HA -0.092 4.228 4.320 0.000 0.000 0.217 81 A C 2.346 179.948 177.584 0.031 0.000 1.175 81 A CA 1.595 53.629 52.037 -0.004 0.000 0.627 81 A CB -0.530 18.434 19.000 -0.059 0.000 0.815 81 A HN 0.299 nan 8.150 nan 0.000 0.443 82 A N -0.261 122.565 122.820 0.011 0.000 1.930 82 A HA -0.127 4.194 4.320 0.000 0.000 0.217 82 A C 2.246 179.947 177.584 0.195 0.000 1.175 82 A CA 1.408 53.539 52.037 0.156 0.000 0.627 82 A CB -0.408 18.673 19.000 0.135 0.000 0.815 82 A HN 0.531 nan 8.150 nan 0.000 0.443 83 R N -0.443 120.102 120.500 0.076 0.000 2.115 83 R HA -0.057 4.283 4.340 0.000 0.000 0.226 83 R C 1.832 178.133 176.300 0.001 0.000 1.100 83 R CA 1.377 57.484 56.100 0.013 0.000 0.980 83 R CB -0.172 30.127 30.300 -0.002 0.000 0.875 83 R HN 0.666 nan 8.270 nan 0.000 0.445 84 E N 0.667 120.884 120.200 0.028 0.000 2.230 84 E HA 0.055 4.405 4.350 0.000 0.000 0.192 84 E C 0.332 176.957 176.600 0.042 0.000 0.987 84 E CA 0.070 56.487 56.400 0.028 0.000 0.841 84 E CB 0.186 29.909 29.700 0.038 0.000 0.783 84 E HN 0.222 nan 8.360 nan 0.000 0.481 85 A N 2.073 124.940 122.820 0.077 0.000 2.531 85 A HA -0.041 4.279 4.320 0.000 0.000 0.236 85 A C 0.226 177.854 177.584 0.072 0.000 1.062 85 A CA 0.148 52.247 52.037 0.103 0.000 0.760 85 A CB 0.190 19.298 19.000 0.180 0.000 0.995 85 A HN 0.063 nan 8.150 nan 0.000 0.501 86 E N 0.486 120.727 120.200 0.069 0.000 2.371 86 E HA 0.103 4.453 4.350 0.000 0.000 0.257 86 E C 0.948 177.594 176.600 0.077 0.000 1.134 86 E CA -0.643 55.785 56.400 0.046 0.000 0.919 86 E CB 0.531 30.256 29.700 0.042 0.000 1.025 86 E HN 0.617 nan 8.360 nan 0.000 0.438 87 L N 2.236 123.489 121.223 0.050 0.000 2.034 87 L HA -0.282 4.058 4.340 0.000 0.000 0.217 87 L C 1.929 178.878 176.870 0.132 0.000 1.077 87 L CA 1.793 56.681 54.840 0.081 0.000 0.769 87 L CB -0.426 41.658 42.059 0.041 0.000 0.890 87 L HN 0.606 nan 8.230 nan 0.000 0.435 88 L N -1.067 120.211 121.223 0.092 0.000 2.046 88 L HA -0.206 4.134 4.340 0.000 0.000 0.208 88 L C 2.576 179.504 176.870 0.097 0.000 1.077 88 L CA 1.780 56.671 54.840 0.085 0.000 0.747 88 L CB -1.323 40.772 42.059 0.061 0.000 0.896 88 L HN 0.472 nan 8.230 nan 0.000 0.432 89 Q N -0.888 118.976 119.800 0.106 0.000 2.230 89 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 89 Q C 2.030 178.107 176.000 0.130 0.000 0.963 89 Q CA 1.333 57.201 55.803 0.107 0.000 0.866 89 Q CB -0.438 28.363 28.738 0.105 0.000 0.931 89 Q HN 0.468 nan 8.270 nan 0.000 0.452 90 Y N -0.026 120.291 120.300 0.029 0.000 2.163 90 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 90 Y C 1.580 177.492 175.900 0.020 0.000 1.136 90 Y CA 1.627 59.738 58.100 0.019 0.000 1.147 90 Y CB -0.119 38.347 38.460 0.009 0.000 0.987 90 Y HN 0.126 nan 8.280 nan 0.000 0.509 91 L N -0.207 121.054 121.223 0.064 0.000 2.093 91 L HA -0.198 4.142 4.340 0.000 0.000 0.208 91 L C 2.691 179.534 176.870 -0.044 0.000 1.085 91 L CA 1.602 56.429 54.840 -0.022 0.000 0.755 91 L CB -0.574 41.519 42.059 0.056 0.000 0.904 91 L HN 0.160 nan 8.230 nan 0.000 0.435 92 R N 0.448 120.951 120.500 0.005 0.000 2.066 92 R HA -0.196 4.144 4.340 0.000 0.000 0.232 92 R C 2.346 178.652 176.300 0.010 0.000 1.131 92 R CA 1.367 57.484 56.100 0.028 0.000 0.955 92 R CB -0.231 30.105 30.300 0.060 0.000 0.851 92 R HN 0.172 nan 8.270 nan 0.000 0.432 93 L N 0.807 122.014 121.223 -0.026 0.000 2.083 93 L HA -0.127 4.214 4.340 0.000 0.000 0.209 93 L C 1.925 178.716 176.870 -0.131 0.000 1.083 93 L CA 2.001 56.814 54.840 -0.046 0.000 0.752 93 L CB -0.669 41.351 42.059 -0.064 0.000 0.899 93 L HN 0.166 nan 8.230 nan 0.000 0.433 94 T N -0.491 113.919 114.554 -0.241 0.000 2.708 94 T HA -0.221 4.129 4.350 0.000 0.000 0.266 94 T C 2.007 176.631 174.700 -0.126 0.000 1.037 94 T CA 1.621 63.572 62.100 -0.249 0.000 1.146 94 T CB -0.249 68.429 68.868 -0.317 0.000 0.865 94 T HN 0.351 nan 8.240 nan 0.000 0.435 95 R N 0.875 121.334 120.500 -0.070 0.000 2.091 95 R HA -0.123 4.217 4.340 0.000 0.000 0.238 95 R C 2.426 178.732 176.300 0.011 0.000 1.136 95 R CA 1.787 57.881 56.100 -0.009 0.000 0.959 95 R CB -0.202 30.118 30.300 0.034 0.000 0.856 95 R HN 0.513 nan 8.270 nan 0.000 0.437 96 E N -0.244 119.972 120.200 0.028 0.000 2.051 96 E HA -0.153 4.198 4.350 0.000 0.000 0.192 96 E C 1.916 178.392 176.600 -0.206 0.000 0.991 96 E CA 1.511 57.925 56.400 0.023 0.000 0.799 96 E CB 0.110 29.892 29.700 0.136 0.000 0.748 96 E HN 0.206 nan 8.360 nan 0.000 0.449 97 V N 1.264 121.091 119.914 -0.146 0.000 2.407 97 V HA -0.241 3.879 4.120 0.000 0.000 0.248 97 V C 2.407 178.400 176.094 -0.168 0.000 1.055 97 V CA 1.100 63.296 62.300 -0.174 0.000 1.049 97 V CB -0.420 31.316 31.823 -0.145 0.000 0.662 97 V HN 0.319 nan 8.190 nan 0.000 0.455 98 L N 0.511 121.657 121.223 -0.129 0.000 2.017 98 L HA -0.107 4.234 4.340 0.000 0.000 0.208 98 L C 2.565 179.380 176.870 -0.091 0.000 1.073 98 L CA 2.395 57.177 54.840 -0.097 0.000 0.745 98 L CB -1.372 40.644 42.059 -0.071 0.000 0.894 98 L HN 0.291 nan 8.230 nan 0.000 0.432 99 A N -0.987 121.778 122.820 -0.093 0.000 1.877 99 A HA -0.142 4.178 4.320 0.000 0.000 0.216 99 A C 2.428 179.994 177.584 -0.031 0.000 1.186 99 A CA 1.944 53.973 52.037 -0.013 0.000 0.620 99 A CB -0.997 18.112 19.000 0.182 0.000 0.822 99 A HN 0.464 nan 8.150 nan 0.000 0.443 100 A N -0.312 122.272 122.820 -0.394 0.000 1.930 100 A HA 0.210 4.530 4.320 0.000 0.000 0.217 100 A C 2.463 180.156 177.584 0.181 0.000 1.175 100 A CA 1.916 53.794 52.037 -0.266 0.000 0.627 100 A CB -0.910 17.695 19.000 -0.657 0.000 0.815 100 A HN 1.050 nan 8.150 nan 0.000 0.443 101 A N -0.273 122.579 122.820 0.053 0.000 1.969 101 A HA -0.122 4.198 4.320 0.000 0.000 0.218 101 A C 1.876 179.528 177.584 0.113 0.000 1.169 101 A CA 1.567 53.666 52.037 0.103 0.000 0.635 101 A CB -0.370 18.607 19.000 -0.038 0.000 0.810 101 A HN 0.459 nan 8.150 nan 0.000 0.445 102 E N -0.725 119.472 120.200 -0.004 0.000 2.110 102 E HA -0.225 4.125 4.350 0.000 0.000 0.193 102 E C 1.727 178.217 176.600 -0.184 0.000 0.988 102 E CA 1.075 57.390 56.400 -0.142 0.000 0.804 102 E CB -0.382 29.152 29.700 -0.278 0.000 0.745 102 E HN 0.896 nan 8.360 nan 0.000 0.458 103 W N 0.114 121.425 121.300 0.017 0.000 2.381 103 W HA -0.090 4.570 4.660 0.000 0.000 0.301 103 W C 2.186 178.710 176.519 0.007 0.000 1.205 103 W CA 0.383 57.701 57.345 -0.045 0.000 1.285 103 W CB -0.714 28.786 29.460 0.066 0.000 1.133 103 W HN -0.003 nan 8.180 nan 0.000 0.521 104 F N 0.807 120.934 119.950 0.295 0.000 2.126 104 F HA -0.232 4.295 4.527 0.000 0.000 0.299 104 F C 2.487 178.375 175.800 0.146 0.000 1.096 104 F CA 2.085 60.231 58.000 0.243 0.000 1.255 104 F CB -0.800 38.269 39.000 0.115 0.000 0.997 104 F HN -0.217 nan 8.300 nan 0.000 0.479 105 K N 0.014 120.542 120.400 0.214 0.000 2.032 105 K HA -0.198 4.123 4.320 0.000 0.000 0.209 105 K C 2.379 178.999 176.600 0.032 0.000 1.048 105 K CA 1.238 57.575 56.287 0.084 0.000 0.927 105 K CB 0.018 32.517 32.500 -0.002 0.000 0.712 105 K HN -0.025 nan 8.250 nan 0.000 0.441 106 R N 0.014 120.463 120.500 -0.085 0.000 2.073 106 R HA -0.103 4.238 4.340 0.000 0.000 0.234 106 R C 2.294 178.547 176.300 -0.078 0.000 1.134 106 R CA 1.378 57.365 56.100 -0.189 0.000 0.952 106 R CB -0.904 29.123 30.300 -0.455 0.000 0.850 106 R HN 0.267 nan 8.270 nan 0.000 0.433 107 F N 0.663 120.712 119.950 0.164 0.000 2.365 107 F HA 0.026 4.553 4.527 0.000 0.000 0.300 107 F C 2.374 178.274 175.800 0.167 0.000 1.090 107 F CA 0.632 58.744 58.000 0.187 0.000 1.408 107 F CB -0.764 38.370 39.000 0.223 0.000 1.060 107 F HN 0.054 nan 8.300 nan 0.000 0.534 108 A N 0.196 123.212 122.820 0.326 0.000 1.929 108 A HA -0.188 4.132 4.320 0.000 0.000 0.216 108 A C 2.211 179.911 177.584 0.192 0.000 1.176 108 A CA 1.370 53.574 52.037 0.278 0.000 0.628 108 A CB -0.813 18.349 19.000 0.271 0.000 0.816 108 A HN 0.513 nan 8.150 nan 0.000 0.444 109 Q N -0.925 118.959 119.800 0.140 0.000 2.311 109 Q HA 0.190 4.530 4.340 0.000 0.000 0.203 109 Q C 1.721 177.782 176.000 0.102 0.000 0.954 109 Q CA 1.208 57.068 55.803 0.095 0.000 0.885 109 Q CB -0.240 28.526 28.738 0.048 0.000 0.963 109 Q HN 0.460 nan 8.270 nan 0.000 0.471 110 A N 0.977 123.883 122.820 0.144 0.000 1.997 110 A HA 0.182 4.502 4.320 0.000 0.000 0.212 110 A C 1.873 179.555 177.584 0.164 0.000 1.178 110 A CA 0.286 52.416 52.037 0.154 0.000 0.698 110 A CB -0.025 19.098 19.000 0.205 0.000 0.842 110 A HN 0.353 nan 8.150 nan 0.000 0.458 111 L N -0.552 120.786 121.223 0.192 0.000 2.585 111 L HA 0.352 4.692 4.340 0.000 0.000 0.226 111 L C 0.293 177.230 176.870 0.112 0.000 1.113 111 L CA 0.093 55.025 54.840 0.152 0.000 0.876 111 L CB -0.099 42.056 42.059 0.160 0.000 1.072 111 L HN 0.242 nan 8.230 nan 0.000 0.468 112 I N 0.000 120.641 120.570 0.119 0.000 2.984 112 I HA 0.000 4.170 4.170 0.000 0.000 0.288 112 I CA 0.000 61.359 61.300 0.098 0.000 1.566 112 I CB 0.000 38.075 38.000 0.125 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494