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 2xzw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYXXXX DATA SEQUENCE XTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.743 122.147 120.400 0.007 0.000 2.426 2 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 2 K C -1.186 175.421 176.600 0.012 0.000 0.941 2 K CA -0.744 55.550 56.287 0.010 0.000 0.808 2 K CB 3.264 35.771 32.500 0.012 0.000 1.265 2 K HN 0.692 nan 8.250 nan 0.000 0.432 3 K N 2.488 122.898 120.400 0.017 0.000 2.183 3 K HA 0.426 4.746 4.320 -0.000 0.000 0.274 3 K C -0.701 175.918 176.600 0.032 0.000 1.009 3 K CA -0.397 55.903 56.287 0.021 0.000 0.888 3 K CB 0.620 33.132 32.500 0.021 0.000 1.078 3 K HN 0.508 nan 8.250 nan 0.000 0.459 4 I N 3.584 124.170 120.570 0.027 0.000 2.339 4 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 4 I C -0.368 175.772 176.117 0.039 0.000 0.994 4 I CA -0.530 60.788 61.300 0.030 0.000 1.191 4 I CB 1.720 39.726 38.000 0.009 0.000 1.343 4 I HN 0.655 nan 8.210 nan 0.000 0.458 5 E N 5.380 125.625 120.200 0.074 0.000 2.129 5 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 5 E C -1.032 175.606 176.600 0.062 0.000 0.900 5 E CA -0.613 55.846 56.400 0.098 0.000 0.755 5 E CB 1.718 31.532 29.700 0.190 0.000 1.117 5 E HN 0.704 nan 8.360 nan 0.000 0.410 6 A N 5.172 127.997 122.820 0.008 0.000 2.318 6 A HA 0.525 4.845 4.320 -0.000 0.000 0.317 6 A C -0.811 176.753 177.584 -0.035 0.000 1.159 6 A CA -0.691 51.312 52.037 -0.058 0.000 0.799 6 A CB 0.691 19.653 19.000 -0.065 0.000 1.194 6 A HN 0.511 nan 8.150 nan 0.000 0.479 7 I N 4.242 124.776 120.570 -0.060 0.000 2.339 7 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 7 I C 0.029 176.115 176.117 -0.053 0.000 0.994 7 I CA -0.141 61.148 61.300 -0.019 0.000 1.191 7 I CB 0.438 38.450 38.000 0.021 0.000 1.343 7 I HN 0.722 nan 8.210 nan 0.000 0.458 8 I N 3.030 123.574 120.570 -0.045 0.000 3.264 8 I HA 0.601 4.771 4.170 -0.000 0.000 0.315 8 I C -0.154 175.924 176.117 -0.065 0.000 1.154 8 I CA -1.397 59.859 61.300 -0.073 0.000 0.962 8 I CB 1.777 39.716 38.000 -0.101 0.000 1.265 8 I HN 0.313 nan 8.210 nan 0.000 0.463 9 R N 1.816 122.251 120.500 -0.109 0.000 2.570 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.277 9 R C -1.824 174.415 176.300 -0.102 0.000 1.039 9 R CA -0.997 55.048 56.100 -0.092 0.000 1.065 9 R CB 0.211 30.414 30.300 -0.161 0.000 0.964 9 R HN 0.451 nan 8.270 nan 0.000 0.428 10 P HA -0.203 nan 4.420 nan 0.000 0.216 10 P C 0.796 178.135 177.300 0.065 0.000 1.150 10 P CA 1.310 64.437 63.100 0.044 0.000 0.837 10 P CB 0.013 31.768 31.700 0.092 0.000 0.786 11 F N -1.290 118.666 119.950 0.010 0.000 2.699 11 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 11 F C 1.258 177.060 175.800 0.004 0.000 1.154 11 F CA 0.771 58.776 58.000 0.007 0.000 1.457 11 F CB -0.700 38.304 39.000 0.007 0.000 1.106 11 F HN -0.282 nan 8.300 nan 0.000 0.585 12 K N 0.872 120.960 120.400 -0.521 0.000 2.444 12 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 12 K C 1.815 178.310 176.600 -0.174 0.000 1.024 12 K CA 0.155 56.183 56.287 -0.432 0.000 1.077 12 K CB -0.296 31.904 32.500 -0.499 0.000 0.833 12 K HN 0.377 nan 8.250 nan 0.000 0.517 13 L N 2.033 123.197 121.223 -0.099 0.000 1.990 13 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 13 L C 1.806 178.658 176.870 -0.030 0.000 1.072 13 L CA 2.116 56.927 54.840 -0.048 0.000 0.755 13 L CB -0.685 41.365 42.059 -0.016 0.000 0.889 13 L HN 0.153 nan 8.230 nan 0.000 0.432 14 D N -0.977 119.419 120.400 -0.008 0.000 2.123 14 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 14 D C 2.069 178.366 176.300 -0.006 0.000 0.992 14 D CA 1.566 55.568 54.000 0.004 0.000 0.833 14 D CB 0.002 40.817 40.800 0.025 0.000 0.954 14 D HN 0.551 nan 8.370 nan 0.000 0.455 15 E N -0.717 119.473 120.200 -0.017 0.000 2.106 15 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 15 E C 2.293 178.874 176.600 -0.031 0.000 0.984 15 E CA 0.750 57.137 56.400 -0.021 0.000 0.806 15 E CB 0.204 29.884 29.700 -0.032 0.000 0.750 15 E HN 0.182 nan 8.360 nan 0.000 0.458 16 V N 1.855 121.740 119.914 -0.047 0.000 2.255 16 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 16 V C 2.419 178.496 176.094 -0.029 0.000 1.051 16 V CA 1.962 64.235 62.300 -0.045 0.000 1.018 16 V CB -0.575 31.214 31.823 -0.056 0.000 0.641 16 V HN 0.229 nan 8.190 nan 0.000 0.445 17 K N 0.170 120.556 120.400 -0.023 0.000 2.009 17 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 17 K C 2.174 178.767 176.600 -0.011 0.000 1.049 17 K CA 2.118 58.396 56.287 -0.014 0.000 0.929 17 K CB -0.319 32.176 32.500 -0.009 0.000 0.714 17 K HN 0.433 nan 8.250 nan 0.000 0.440 18 I N 1.049 121.614 120.570 -0.009 0.000 2.208 18 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 18 I C 2.525 178.637 176.117 -0.008 0.000 1.097 18 I CA 1.296 62.593 61.300 -0.006 0.000 1.363 18 I CB -0.368 37.631 38.000 -0.002 0.000 1.051 18 I HN 0.287 nan 8.210 nan 0.000 0.413 19 A N 0.689 123.502 122.820 -0.012 0.000 1.969 19 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 19 A C 2.280 179.857 177.584 -0.013 0.000 1.169 19 A CA 1.267 53.296 52.037 -0.013 0.000 0.635 19 A CB -0.661 18.328 19.000 -0.018 0.000 0.810 19 A HN 0.371 nan 8.150 nan 0.000 0.445 20 L N -0.799 120.416 121.223 -0.014 0.000 2.027 20 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 20 L C 2.534 179.399 176.870 -0.009 0.000 1.074 20 L CA 0.999 55.832 54.840 -0.012 0.000 0.745 20 L CB -0.644 41.407 42.059 -0.013 0.000 0.898 20 L HN 0.220 nan 8.230 nan 0.000 0.433 21 V N 0.334 120.244 119.914 -0.007 0.000 2.282 21 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 21 V C 2.148 178.240 176.094 -0.004 0.000 1.057 21 V CA 2.024 64.321 62.300 -0.005 0.000 1.032 21 V CB -0.734 31.087 31.823 -0.004 0.000 0.645 21 V HN 0.499 nan 8.190 nan 0.000 0.447 22 N N 0.232 118.929 118.700 -0.005 0.000 2.364 22 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 22 N C 1.382 176.889 175.510 -0.005 0.000 1.022 22 N CA 1.341 54.389 53.050 -0.004 0.000 0.883 22 N CB -0.261 38.223 38.487 -0.004 0.000 0.965 22 N HN 0.541 nan 8.380 nan 0.000 0.438 23 A N -0.797 122.020 122.820 -0.006 0.000 2.423 23 A HA 0.525 4.845 4.320 -0.000 0.000 0.246 23 A C 1.293 178.874 177.584 -0.005 0.000 1.278 23 A CA 0.402 52.436 52.037 -0.006 0.000 0.903 23 A CB -0.163 18.832 19.000 -0.008 0.000 0.997 23 A HN 0.227 nan 8.150 nan 0.000 0.510 24 G N -0.464 108.333 108.800 -0.004 0.000 2.141 24 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.231 24 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.231 24 G C -0.093 174.805 174.900 -0.004 0.000 0.984 24 G CA 0.072 45.169 45.100 -0.004 0.000 0.660 24 G HN 0.331 nan 8.290 nan 0.000 0.525 25 I N 1.317 121.884 120.570 -0.005 0.000 2.291 25 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 25 I C 0.283 176.397 176.117 -0.004 0.000 1.064 25 I CA -0.718 60.579 61.300 -0.005 0.000 1.269 25 I CB 0.942 38.938 38.000 -0.006 0.000 1.418 25 I HN -0.017 nan 8.210 nan 0.000 0.485 26 V N 6.463 126.376 119.914 -0.003 0.000 2.444 26 V HA 0.897 5.017 4.120 -0.000 0.000 0.294 26 V C -0.030 176.063 176.094 -0.002 0.000 1.022 26 V CA 0.037 62.335 62.300 -0.002 0.000 0.850 26 V CB 1.377 33.199 31.823 -0.002 0.000 0.992 26 V HN 1.016 nan 8.190 nan 0.000 0.426 27 G N 7.305 116.104 108.800 -0.002 0.000 3.306 27 G HA2 0.220 4.180 3.960 -0.000 0.000 0.672 27 G HA3 0.220 4.180 3.960 -0.000 0.000 0.672 27 G C -1.193 173.706 174.900 -0.001 0.000 1.212 27 G CA -0.182 44.917 45.100 -0.001 0.000 1.150 27 G HN 1.744 nan 8.290 nan 0.000 0.509 28 M N -0.066 119.533 119.600 -0.001 0.000 2.643 28 M HA 0.821 5.301 4.480 -0.000 0.000 0.276 28 M C -0.943 175.357 176.300 0.000 0.000 1.200 28 M CA -0.980 54.320 55.300 -0.001 0.000 0.863 28 M CB 1.865 34.463 32.600 -0.003 0.000 1.711 28 M HN 0.368 nan 8.290 nan 0.000 0.492 29 T N 1.373 115.928 114.554 0.001 0.000 2.863 29 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 29 T C -1.028 173.674 174.700 0.003 0.000 1.009 29 T CA -0.576 61.525 62.100 0.002 0.000 0.989 29 T CB 2.265 71.135 68.868 0.003 0.000 1.004 29 T HN 0.535 nan 8.240 nan 0.000 0.455 30 V N 2.576 122.492 119.914 0.003 0.000 2.789 30 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 30 V C -0.405 175.692 176.094 0.005 0.000 1.073 30 V CA -0.793 61.509 62.300 0.004 0.000 0.921 30 V CB 2.214 34.038 31.823 0.002 0.000 1.009 30 V HN 1.112 nan 8.190 nan 0.000 0.426 31 S N 1.704 117.409 115.700 0.007 0.000 2.618 31 S HA 0.649 5.119 4.470 -0.000 0.000 0.277 31 S C -1.005 173.601 174.600 0.010 0.000 1.138 31 S CA -0.865 57.339 58.200 0.007 0.000 0.844 31 S CB 2.220 65.422 63.200 0.004 0.000 1.127 31 S HN 0.736 nan 8.310 nan 0.000 0.474 32 E N 0.611 120.816 120.200 0.009 0.000 2.259 32 E HA 0.555 4.905 4.350 -0.000 0.000 0.281 32 E C -0.508 176.097 176.600 0.008 0.000 1.027 32 E CA -0.694 55.714 56.400 0.012 0.000 0.838 32 E CB 1.162 30.869 29.700 0.012 0.000 1.066 32 E HN 0.659 nan 8.360 nan 0.000 0.401 33 V N 1.387 121.311 119.914 0.016 0.000 3.167 33 V HA 0.689 4.808 4.120 -0.000 0.000 0.310 33 V C -0.874 175.236 176.094 0.026 0.000 1.207 33 V CA -1.223 61.083 62.300 0.010 0.000 1.059 33 V CB 2.046 33.880 31.823 0.019 0.000 1.079 33 V HN 0.532 nan 8.190 nan 0.000 0.446 34 R N 0.316 120.823 120.500 0.012 0.000 2.637 34 R HA 0.889 5.229 4.340 -0.000 0.000 0.291 34 R C -0.070 176.358 176.300 0.213 0.000 0.963 34 R CA 0.077 56.227 56.100 0.082 0.000 0.901 34 R CB 1.768 32.036 30.300 -0.054 0.000 1.160 34 R HN 1.357 nan 8.270 nan 0.000 0.457 35 G N 1.107 110.132 108.800 0.376 0.000 2.682 35 G HA2 0.695 4.655 3.960 -0.000 0.000 0.290 35 G HA3 0.695 4.655 3.960 -0.000 0.000 0.290 35 G C -1.586 173.536 174.900 0.371 0.000 1.425 35 G CA -0.661 44.658 45.100 0.366 0.000 0.807 35 G HN 0.397 nan 8.290 nan 0.000 0.482 36 F N -1.780 118.220 119.950 0.084 0.000 2.662 36 F HA 0.926 5.453 4.527 0.000 0.000 0.312 36 F C 0.287 176.091 175.800 0.008 0.000 1.113 36 F CA -0.682 57.302 58.000 -0.026 0.000 0.951 36 F CB 1.331 40.219 39.000 -0.188 0.000 1.344 36 F HN 0.913 nan 8.300 nan 0.000 0.462 37 G N 0.501 109.421 108.800 0.201 0.000 3.211 37 G HA2 0.369 4.328 3.960 -0.000 0.000 0.167 37 G HA3 0.369 4.328 3.960 -0.000 0.000 0.167 37 G C 0.069 175.091 174.900 0.204 0.000 1.212 37 G CA -1.072 44.096 45.100 0.115 0.000 0.928 37 G HN 0.681 nan 8.290 nan 0.000 0.607 38 R N -0.459 120.112 120.500 0.118 0.000 2.139 38 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 38 R C 2.165 178.518 176.300 0.089 0.000 1.145 38 R CA 1.448 57.607 56.100 0.099 0.000 0.976 38 R CB -0.099 30.235 30.300 0.058 0.000 0.866 38 R HN 0.348 nan 8.270 nan 0.000 0.449 39 Q N 0.145 119.995 119.800 0.083 0.000 2.360 39 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 39 Q C -0.230 175.774 176.000 0.006 0.000 0.915 39 Q CA 0.190 56.016 55.803 0.038 0.000 0.943 39 Q CB 0.423 29.178 28.738 0.028 0.000 1.064 39 Q HN 0.112 nan 8.270 nan 0.000 0.511 40 K N -0.947 119.475 120.400 0.037 0.000 3.160 40 K HA -0.231 4.089 4.320 -0.000 0.000 0.280 40 K C 0.558 177.016 176.600 -0.236 0.000 1.154 40 K CA 0.250 56.399 56.287 -0.229 0.000 0.822 40 K CB -2.005 30.319 32.500 -0.293 0.000 1.239 40 K HN 0.512 nan 8.250 nan 0.000 0.489 41 G N -0.220 108.560 108.800 -0.033 0.000 2.143 41 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 41 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 41 G C -0.364 174.524 174.900 -0.020 0.000 0.991 41 G CA 0.380 45.474 45.100 -0.009 0.000 0.689 41 G HN 0.219 nan 8.290 nan 0.000 0.522 42 Q N 0.326 120.111 119.800 -0.026 0.000 2.325 42 Q HA 0.545 4.885 4.340 -0.000 0.000 0.262 42 Q C 1.259 177.259 176.000 -0.000 0.000 0.968 42 Q CA 0.282 56.072 55.803 -0.022 0.000 0.877 42 Q CB 1.379 30.094 28.738 -0.038 0.000 1.253 42 Q HN 0.523 nan 8.270 nan 0.000 0.448 43 T N -1.753 112.804 114.554 0.006 0.000 3.044 43 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 43 T C 0.234 174.938 174.700 0.007 0.000 1.081 43 T CA 0.062 62.170 62.100 0.013 0.000 1.040 43 T CB 0.377 69.258 68.868 0.020 0.000 0.962 43 T HN 0.306 nan 8.240 nan 0.000 0.506 44 E N 0.710 120.910 120.200 0.000 0.000 2.318 44 E HA 0.635 4.985 4.350 -0.000 0.000 0.265 44 E C 1.640 178.237 176.600 -0.004 0.000 1.069 44 E CA -0.071 56.328 56.400 -0.002 0.000 0.893 44 E CB 0.514 30.211 29.700 -0.005 0.000 1.076 44 E HN 0.233 nan 8.360 nan 0.000 0.414 45 R N 1.015 121.513 120.500 -0.003 0.000 2.080 45 R HA -0.090 4.250 4.340 -0.000 0.000 0.236 45 R C 1.334 177.630 176.300 -0.007 0.000 1.137 45 R CA 2.389 58.487 56.100 -0.004 0.000 0.943 45 R CB -1.728 28.570 30.300 -0.002 0.000 0.846 45 R HN 0.529 nan 8.270 nan 0.000 0.431 53 V N 3.913 123.667 119.914 -0.268 0.000 2.623 53 V HA 0.852 4.972 4.120 -0.000 0.000 0.304 53 V C -1.182 174.615 176.094 -0.495 0.000 1.054 53 V CA -0.274 61.730 62.300 -0.493 0.000 0.882 53 V CB 1.758 33.134 31.823 -0.746 0.000 1.002 53 V HN 1.018 nan 8.190 nan 0.000 0.424 54 E N 5.007 124.915 120.200 -0.487 0.000 2.312 54 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 54 E C -1.753 174.691 176.600 -0.260 0.000 0.894 54 E CA -0.597 55.644 56.400 -0.265 0.000 0.773 54 E CB 2.805 32.447 29.700 -0.096 0.000 1.241 54 E HN 0.652 nan 8.360 nan 0.000 0.432 55 F N 1.413 121.415 119.950 0.087 0.000 2.422 55 F HA 0.416 4.943 4.527 -0.000 0.000 0.333 55 F C 0.071 175.938 175.800 0.112 0.000 1.095 55 F CA -0.607 57.497 58.000 0.173 0.000 1.038 55 F CB 0.835 39.933 39.000 0.164 0.000 1.156 55 F HN 0.101 nan 8.300 nan 0.000 0.483 56 L N 1.812 123.218 121.223 0.306 0.000 2.322 56 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 56 L C -0.134 176.843 176.870 0.177 0.000 1.012 56 L CA -1.093 53.863 54.840 0.193 0.000 0.815 56 L CB 1.699 43.844 42.059 0.144 0.000 1.295 56 L HN 0.538 nan 8.230 nan 0.000 0.438 57 Q N 2.887 122.762 119.800 0.125 0.000 2.297 57 Q HA 0.177 4.517 4.340 -0.000 0.000 0.267 57 Q C -1.263 174.789 176.000 0.088 0.000 1.006 57 Q CA 0.145 56.005 55.803 0.095 0.000 0.896 57 Q CB 0.712 29.494 28.738 0.075 0.000 1.186 57 Q HN 0.399 nan 8.270 nan 0.000 0.392 58 K N 3.725 124.169 120.400 0.074 0.000 2.433 58 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 58 K C -0.783 175.839 176.600 0.038 0.000 1.015 58 K CA -0.880 55.440 56.287 0.056 0.000 0.860 58 K CB 1.366 33.900 32.500 0.057 0.000 1.359 58 K HN 0.606 nan 8.250 nan 0.000 0.452 59 L N 1.266 122.502 121.223 0.021 0.000 2.334 59 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 59 L C -0.160 176.716 176.870 0.010 0.000 1.014 59 L CA -0.848 54.000 54.840 0.013 0.000 0.815 59 L CB 1.819 43.879 42.059 0.001 0.000 1.268 59 L HN 0.466 nan 8.230 nan 0.000 0.428 60 K N 3.284 123.693 120.400 0.015 0.000 2.339 60 K HA 0.495 4.815 4.320 -0.000 0.000 0.264 60 K C -1.460 175.148 176.600 0.013 0.000 0.986 60 K CA -0.697 55.603 56.287 0.022 0.000 0.866 60 K CB 1.163 33.682 32.500 0.033 0.000 1.103 60 K HN 0.322 nan 8.250 nan 0.000 0.441 61 L N 3.925 125.152 121.223 0.006 0.000 2.289 61 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 61 L C -0.404 176.472 176.870 0.010 0.000 1.049 61 L CA 0.076 54.917 54.840 0.001 0.000 0.804 61 L CB 1.539 43.590 42.059 -0.012 0.000 1.195 61 L HN 0.646 nan 8.230 nan 0.000 0.428 62 E N 4.342 124.549 120.200 0.011 0.000 2.187 62 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 62 E C -1.176 175.429 176.600 0.008 0.000 0.896 62 E CA -0.452 55.957 56.400 0.015 0.000 0.766 62 E CB 2.414 32.124 29.700 0.017 0.000 1.142 62 E HN 0.364 nan 8.360 nan 0.000 0.408 63 I N 2.417 122.992 120.570 0.008 0.000 2.512 63 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 63 I C -0.996 175.125 176.117 0.006 0.000 1.069 63 I CA -0.871 60.431 61.300 0.004 0.000 1.056 63 I CB 1.996 39.996 38.000 -0.000 0.000 1.229 63 I HN 0.212 nan 8.210 nan 0.000 0.429 64 V N 6.950 126.867 119.914 0.005 0.000 2.398 64 V HA 0.682 4.802 4.120 -0.000 0.000 0.286 64 V C -0.105 175.991 176.094 0.003 0.000 1.026 64 V CA -0.518 61.785 62.300 0.005 0.000 0.868 64 V CB 1.757 33.583 31.823 0.004 0.000 0.982 64 V HN 0.542 nan 8.190 nan 0.000 0.443 65 V N 1.667 121.582 119.914 0.003 0.000 3.159 65 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 65 V C -0.448 175.647 176.094 0.002 0.000 1.190 65 V CA -1.039 61.262 62.300 0.001 0.000 1.037 65 V CB 2.184 34.007 31.823 -0.000 0.000 1.060 65 V HN 0.675 nan 8.190 nan 0.000 0.437 66 E N 1.200 121.400 120.200 0.001 0.000 2.418 66 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 66 E C 0.389 176.989 176.600 0.001 0.000 1.070 66 E CA 0.158 56.558 56.400 0.001 0.000 0.931 66 E CB 0.828 30.529 29.700 0.000 0.000 0.954 66 E HN 0.803 nan 8.360 nan 0.000 0.439 67 D N 2.086 122.487 120.400 0.002 0.000 2.157 67 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 67 D C 1.585 177.886 176.300 0.000 0.000 1.004 67 D CA 2.192 56.193 54.000 0.002 0.000 0.854 67 D CB -0.257 40.544 40.800 0.002 0.000 0.936 67 D HN 0.582 nan 8.370 nan 0.000 0.446 68 A N 0.263 123.083 122.820 -0.000 0.000 2.067 68 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 68 A C 1.988 179.571 177.584 -0.002 0.000 1.158 68 A CA 1.237 53.273 52.037 -0.001 0.000 0.661 68 A CB -0.439 18.561 19.000 -0.001 0.000 0.801 68 A HN 0.281 nan 8.150 nan 0.000 0.452 69 Q N -0.698 119.101 119.800 -0.002 0.000 2.424 69 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 69 Q C 1.791 177.789 176.000 -0.004 0.000 0.933 69 Q CA 0.551 56.352 55.803 -0.003 0.000 0.929 69 Q CB -0.038 28.698 28.738 -0.003 0.000 1.037 69 Q HN 0.470 nan 8.270 nan 0.000 0.511 70 V N 1.741 121.653 119.914 -0.003 0.000 2.231 70 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 70 V C 1.588 177.678 176.094 -0.007 0.000 1.054 70 V CA 2.208 64.505 62.300 -0.004 0.000 1.015 70 V CB -0.403 31.420 31.823 -0.000 0.000 0.638 70 V HN 0.380 nan 8.190 nan 0.000 0.444 71 D N -0.439 119.957 120.400 -0.007 0.000 2.178 71 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 71 D C 2.255 178.548 176.300 -0.012 0.000 0.980 71 D CA 1.707 55.701 54.000 -0.010 0.000 0.842 71 D CB -0.359 40.436 40.800 -0.008 0.000 0.948 71 D HN 0.433 nan 8.370 nan 0.000 0.472 72 T N 0.668 115.216 114.554 -0.010 0.000 2.708 72 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 72 T C 2.290 176.981 174.700 -0.014 0.000 1.037 72 T CA 0.700 62.794 62.100 -0.011 0.000 1.146 72 T CB -0.304 68.559 68.868 -0.009 0.000 0.865 72 T HN -0.023 nan 8.240 nan 0.000 0.435 73 V N 1.300 121.206 119.914 -0.014 0.000 2.287 73 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 73 V C 2.368 178.448 176.094 -0.024 0.000 1.053 73 V CA 1.550 63.840 62.300 -0.017 0.000 1.027 73 V CB -0.610 31.205 31.823 -0.013 0.000 0.646 73 V HN 0.468 nan 8.190 nan 0.000 0.447 74 I N 0.044 120.599 120.570 -0.024 0.000 2.142 74 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 74 I C 2.328 178.424 176.117 -0.034 0.000 1.078 74 I CA 1.745 63.025 61.300 -0.034 0.000 1.343 74 I CB -0.581 37.399 38.000 -0.032 0.000 1.046 74 I HN 0.315 nan 8.210 nan 0.000 0.405 75 D N 0.918 121.302 120.400 -0.027 0.000 2.123 75 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 75 D C 2.146 178.430 176.300 -0.027 0.000 0.992 75 D CA 1.142 55.127 54.000 -0.025 0.000 0.833 75 D CB -0.246 40.543 40.800 -0.019 0.000 0.954 75 D HN 0.218 nan 8.370 nan 0.000 0.455 76 K N 0.581 120.966 120.400 -0.026 0.000 2.097 76 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 76 K C 2.360 178.939 176.600 -0.034 0.000 1.050 76 K CA 0.257 56.528 56.287 -0.026 0.000 0.938 76 K CB -0.404 32.083 32.500 -0.022 0.000 0.718 76 K HN 0.301 nan 8.250 nan 0.000 0.442 77 I N 0.479 121.025 120.570 -0.040 0.000 2.286 77 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 77 I C 2.215 178.296 176.117 -0.060 0.000 1.104 77 I CA 0.719 61.988 61.300 -0.052 0.000 1.397 77 I CB -0.282 37.684 38.000 -0.055 0.000 1.072 77 I HN -0.175 nan 8.210 nan 0.000 0.417 78 V N 1.270 121.151 119.914 -0.055 0.000 2.295 78 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 78 V C 2.769 178.834 176.094 -0.048 0.000 1.049 78 V CA 2.101 64.367 62.300 -0.056 0.000 1.024 78 V CB -0.961 30.832 31.823 -0.049 0.000 0.648 78 V HN 0.489 nan 8.190 nan 0.000 0.447 79 A N -0.251 122.546 122.820 -0.039 0.000 1.933 79 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 79 A C 2.342 179.904 177.584 -0.037 0.000 1.175 79 A CA 2.195 54.213 52.037 -0.031 0.000 0.628 79 A CB -0.653 18.333 19.000 -0.023 0.000 0.814 79 A HN 0.586 nan 8.150 nan 0.000 0.444 80 A N -0.829 121.964 122.820 -0.046 0.000 1.975 80 A HA 0.402 4.721 4.320 -0.000 0.000 0.215 80 A C 2.326 179.856 177.584 -0.090 0.000 1.170 80 A CA 1.504 53.508 52.037 -0.056 0.000 0.656 80 A CB -0.600 18.368 19.000 -0.053 0.000 0.821 80 A HN 0.949 nan 8.150 nan 0.000 0.449 81 A N -0.589 122.171 122.820 -0.100 0.000 2.081 81 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 81 A C 1.486 178.997 177.584 -0.123 0.000 1.158 81 A CA 0.201 52.153 52.037 -0.142 0.000 0.724 81 A CB -0.252 18.671 19.000 -0.129 0.000 0.826 81 A HN 0.443 nan 8.150 nan 0.000 0.463 82 R N 1.157 121.611 120.500 -0.077 0.000 2.449 82 R HA 0.151 4.491 4.340 -0.000 0.000 0.296 82 R C 0.901 177.185 176.300 -0.027 0.000 1.047 82 R CA 1.021 57.091 56.100 -0.050 0.000 1.018 82 R CB 0.401 30.680 30.300 -0.036 0.000 0.962 82 R HN 0.335 nan 8.270 nan 0.000 0.428 83 T N 0.529 115.079 114.554 -0.007 0.000 3.001 83 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 83 T C 1.193 175.911 174.700 0.031 0.000 1.040 83 T CA 0.440 62.562 62.100 0.036 0.000 0.985 83 T CB 0.502 69.424 68.868 0.092 0.000 1.011 83 T HN 0.791 nan 8.240 nan 0.000 0.509 84 G N 0.958 109.767 108.800 0.015 0.000 2.175 84 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 84 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 84 G C -0.283 174.627 174.900 0.017 0.000 0.982 84 G CA 0.043 45.150 45.100 0.013 0.000 0.641 84 G HN 0.613 nan 8.290 nan 0.000 0.527 85 E N 0.071 120.285 120.200 0.023 0.000 2.263 85 E HA 0.548 4.898 4.350 -0.000 0.000 0.264 85 E C 1.082 177.696 176.600 0.023 0.000 0.923 85 E CA -0.855 55.560 56.400 0.027 0.000 0.802 85 E CB 1.685 31.409 29.700 0.041 0.000 1.228 85 E HN 0.759 nan 8.360 nan 0.000 0.417 86 I N -1.726 118.857 120.570 0.023 0.000 2.845 86 I HA 0.260 4.429 4.170 -0.000 0.000 0.296 86 I C 0.969 177.104 176.117 0.030 0.000 1.216 86 I CA 0.840 62.154 61.300 0.023 0.000 1.438 86 I CB -0.130 37.885 38.000 0.024 0.000 1.342 86 I HN 0.656 nan 8.210 nan 0.000 0.577 87 G N 3.487 112.303 108.800 0.026 0.000 2.141 87 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 87 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 87 G C 0.367 175.276 174.900 0.015 0.000 0.984 87 G CA 0.252 45.371 45.100 0.032 0.000 0.660 87 G HN 0.782 nan 8.290 nan 0.000 0.525 88 D N 0.493 120.891 120.400 -0.003 0.000 2.218 88 D HA 0.357 4.997 4.640 -0.000 0.000 0.204 88 D C 1.717 177.984 176.300 -0.055 0.000 0.976 88 D CA 2.594 56.576 54.000 -0.029 0.000 0.853 88 D CB 0.050 40.831 40.800 -0.033 0.000 0.939 88 D HN 1.663 nan 8.370 nan 0.000 0.481 89 G N -0.784 107.984 108.800 -0.055 0.000 2.353 89 G HA2 0.141 4.101 3.960 -0.000 0.000 0.424 89 G HA3 0.141 4.101 3.960 -0.000 0.000 0.424 89 G C -1.398 173.421 174.900 -0.135 0.000 1.320 89 G CA -0.659 44.391 45.100 -0.084 0.000 0.995 89 G HN 0.160 nan 8.290 nan 0.000 0.580 90 K N -0.857 119.410 120.400 -0.221 0.000 2.546 90 K HA 0.743 5.063 4.320 -0.000 0.000 0.264 90 K C -1.267 174.973 176.600 -0.601 0.000 0.937 90 K CA -0.885 55.156 56.287 -0.410 0.000 0.833 90 K CB 1.763 33.987 32.500 -0.459 0.000 1.378 90 K HN 0.583 nan 8.250 nan 0.000 0.432 91 I N 3.670 123.853 120.570 -0.645 0.000 2.465 91 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 91 I C -1.197 174.579 176.117 -0.568 0.000 1.014 91 I CA -0.828 60.179 61.300 -0.488 0.000 1.093 91 I CB 1.265 39.129 38.000 -0.227 0.000 1.267 91 I HN 0.421 nan 8.210 nan 0.000 0.431 92 F N 5.096 125.035 119.950 -0.018 0.000 2.507 92 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 92 F C -0.172 175.620 175.800 -0.014 0.000 1.116 92 F CA -0.986 57.005 58.000 -0.016 0.000 0.930 92 F CB 1.830 40.819 39.000 -0.018 0.000 1.146 92 F HN -0.046 nan 8.300 nan 0.000 0.447 93 V N 2.505 122.514 119.914 0.158 0.000 2.459 93 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 93 V C -0.453 175.685 176.094 0.074 0.000 1.029 93 V CA -0.635 61.717 62.300 0.086 0.000 0.874 93 V CB 1.667 33.519 31.823 0.047 0.000 0.985 93 V HN 0.860 nan 8.190 nan 0.000 0.438 94 S N 5.139 120.870 115.700 0.051 0.000 2.595 94 S HA 0.765 5.235 4.470 -0.000 0.000 0.281 94 S C -3.153 171.458 174.600 0.018 0.000 1.117 94 S CA -1.668 56.550 58.200 0.030 0.000 0.873 94 S CB 2.568 65.780 63.200 0.019 0.000 1.108 94 S HN 0.512 nan 8.310 nan 0.000 0.477 95 P HA 0.393 nan 4.420 nan 0.000 0.274 95 P C -1.062 176.241 177.300 0.004 0.000 1.231 95 P CA -0.443 62.661 63.100 0.007 0.000 0.790 95 P CB 0.804 32.506 31.700 0.004 0.000 0.951 96 V N 2.922 122.839 119.914 0.004 0.000 2.531 96 V HA 0.138 4.258 4.120 -0.000 0.000 0.301 96 V C 0.809 176.904 176.094 0.001 0.000 1.034 96 V CA -0.235 62.067 62.300 0.002 0.000 0.865 96 V CB 1.610 33.435 31.823 0.003 0.000 0.995 96 V HN 0.471 nan 8.190 nan 0.000 0.424 97 D N 2.328 122.728 120.400 -0.000 0.000 2.194 97 D HA 0.042 4.682 4.640 -0.000 0.000 0.204 97 D C 0.449 176.749 176.300 -0.000 0.000 0.964 97 D CA 1.109 55.109 54.000 -0.001 0.000 0.846 97 D CB 0.503 41.302 40.800 -0.001 0.000 0.962 97 D HN 0.662 nan 8.370 nan 0.000 0.490 98 Q N -0.727 119.072 119.800 -0.001 0.000 2.320 98 Q HA 0.421 4.761 4.340 -0.000 0.000 0.272 98 Q C -1.259 174.741 176.000 -0.000 0.000 1.023 98 Q CA -0.408 55.395 55.803 -0.001 0.000 0.855 98 Q CB 2.575 31.312 28.738 -0.001 0.000 1.367 98 Q HN -0.205 nan 8.270 nan 0.000 0.406 99 T N 2.041 116.595 114.554 -0.000 0.000 2.829 99 T HA 0.697 5.047 4.350 -0.000 0.000 0.280 99 T C -0.740 173.960 174.700 -0.000 0.000 0.999 99 T CA -0.425 61.675 62.100 -0.000 0.000 0.983 99 T CB 0.702 69.570 68.868 0.000 0.000 0.968 99 T HN 0.308 nan 8.240 nan 0.000 0.446 100 I N 2.173 122.743 120.570 -0.001 0.000 2.498 100 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 100 I C 0.170 176.287 176.117 -0.001 0.000 1.032 100 I CA -0.743 60.556 61.300 -0.001 0.000 1.073 100 I CB 1.876 39.875 38.000 -0.001 0.000 1.251 100 I HN 0.373 nan 8.210 nan 0.000 0.426 101 R N 5.681 126.180 120.500 -0.001 0.000 2.234 101 R HA 0.416 4.756 4.340 -0.000 0.000 0.324 101 R C 0.603 176.902 176.300 -0.001 0.000 1.054 101 R CA -0.168 55.931 56.100 -0.000 0.000 0.912 101 R CB 0.586 30.886 30.300 -0.000 0.000 1.030 101 R HN 0.746 nan 8.270 nan 0.000 0.455 102 I N 3.769 124.339 120.570 -0.001 0.000 2.252 102 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 102 I C 2.515 178.631 176.117 -0.001 0.000 1.102 102 I CA 1.204 62.504 61.300 -0.001 0.000 1.385 102 I CB -0.196 37.804 38.000 -0.001 0.000 1.064 102 I HN 0.697 nan 8.210 nan 0.000 0.414 103 R N 0.508 121.008 120.500 -0.001 0.000 2.120 103 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 103 R C 1.919 178.218 176.300 -0.000 0.000 1.123 103 R CA 2.100 58.199 56.100 -0.000 0.000 0.975 103 R CB -0.048 30.252 30.300 -0.000 0.000 0.866 103 R HN 0.498 nan 8.270 nan 0.000 0.446 104 T N -5.765 108.789 114.554 -0.000 0.000 2.958 104 T HA 0.263 4.613 4.350 -0.000 0.000 0.256 104 T C 1.165 175.864 174.700 -0.001 0.000 0.983 104 T CA 0.318 62.417 62.100 -0.000 0.000 0.924 104 T CB 1.045 69.913 68.868 -0.000 0.000 1.136 104 T HN 0.309 nan 8.240 nan 0.000 0.506 105 G N 1.771 110.571 108.800 -0.001 0.000 2.148 105 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 105 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 105 G C -0.200 174.700 174.900 -0.001 0.000 0.981 105 G CA 0.219 45.319 45.100 -0.001 0.000 0.670 105 G HN 0.686 nan 8.290 nan 0.000 0.528 106 E N 0.058 120.258 120.200 -0.001 0.000 2.408 106 E HA 0.503 4.853 4.350 -0.000 0.000 0.259 106 E C 0.470 177.069 176.600 -0.000 0.000 1.110 106 E CA 0.272 56.672 56.400 -0.000 0.000 0.929 106 E CB 0.596 30.296 29.700 -0.000 0.000 0.971 106 E HN 0.332 nan 8.360 nan 0.000 0.438 107 K N 1.726 122.125 120.400 -0.000 0.000 2.385 107 K HA 0.251 4.571 4.320 -0.000 0.000 0.248 107 K C -0.240 176.359 176.600 -0.000 0.000 0.955 107 K CA -0.831 55.456 56.287 -0.000 0.000 0.816 107 K CB 1.431 33.930 32.500 -0.001 0.000 1.250 107 K HN 0.481 nan 8.250 nan 0.000 0.434 108 N N 0.421 119.121 118.700 -0.000 0.000 1.188 108 N HA -0.382 4.358 4.740 -0.000 0.000 0.128 108 N C 1.124 176.634 175.510 0.000 0.000 0.759 108 N CA 1.804 54.855 53.050 0.000 0.000 0.905 108 N CB -1.544 36.943 38.487 0.000 0.000 1.156 108 N HN 0.747 nan 8.380 nan 0.000 0.553 109 A N 0.409 123.230 122.820 0.000 0.000 1.929 109 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 109 A C 1.695 179.279 177.584 -0.000 0.000 1.211 109 A CA 2.996 55.033 52.037 -0.000 0.000 0.657 109 A CB -1.009 17.991 19.000 -0.000 0.000 0.827 109 A HN 0.717 nan 8.150 nan 0.000 0.462 110 D N -1.172 119.228 120.400 -0.000 0.000 2.363 110 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 110 D C 1.723 178.022 176.300 -0.000 0.000 0.994 110 D CA 0.819 54.819 54.000 -0.000 0.000 0.890 110 D CB 0.035 40.835 40.800 -0.000 0.000 0.906 110 D HN 0.498 nan 8.370 nan 0.000 0.530 111 A N -0.524 122.296 122.820 -0.000 0.000 2.169 111 A HA 0.156 4.476 4.320 -0.000 0.000 0.210 111 A C 1.710 179.294 177.584 -0.000 0.000 1.168 111 A CA 0.325 52.361 52.037 -0.000 0.000 0.813 111 A CB 0.103 19.103 19.000 -0.000 0.000 0.861 111 A HN 0.133 nan 8.150 nan 0.000 0.481 112 I N -0.658 119.912 120.570 -0.000 0.000 3.445 112 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 112 I C 1.765 177.882 176.117 -0.000 0.000 1.198 112 I CA 0.957 62.257 61.300 -0.000 0.000 1.417 112 I CB -0.060 37.940 38.000 0.000 0.000 1.205 112 I HN 0.232 nan 8.210 nan 0.000 0.448 113 S N 0.000 115.700 115.700 -0.000 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 113 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517