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 1oue_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYAQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.585 176.600 -0.025 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 1 K CB 0.000 32.377 32.500 -0.206 0.000 1.064 2 V N 5.297 125.185 119.914 -0.044 0.000 2.311 2 V HA 0.393 4.516 4.120 0.004 0.000 0.275 2 V C -0.209 175.901 176.094 0.027 0.000 1.022 2 V CA -0.536 61.796 62.300 0.053 0.000 0.830 2 V CB 0.156 32.004 31.823 0.041 0.000 1.012 2 V HN 0.565 nan 8.190 nan 0.000 0.452 3 F N 2.630 122.584 119.950 0.007 0.000 2.450 3 F HA 0.256 4.785 4.527 0.003 0.000 0.339 3 F C 1.267 177.026 175.800 -0.069 0.000 1.146 3 F CA 0.079 58.046 58.000 -0.056 0.000 1.267 3 F CB 0.659 39.582 39.000 -0.128 0.000 1.178 3 F HN 0.433 nan 8.300 nan 0.000 0.585 4 E N 1.771 122.021 120.200 0.084 0.000 2.319 4 E HA 0.148 4.500 4.350 0.004 0.000 0.268 4 E C 0.954 177.496 176.600 -0.098 0.000 1.050 4 E CA -0.530 55.879 56.400 0.014 0.000 0.878 4 E CB 1.225 30.926 29.700 0.001 0.000 1.066 4 E HN 0.601 nan 8.360 nan 0.000 0.406 5 R N 1.323 121.729 120.500 -0.156 0.000 2.115 5 R HA -0.205 4.138 4.340 0.004 0.000 0.239 5 R C 1.936 178.126 176.300 -0.183 0.000 1.133 5 R CA 2.369 58.294 56.100 -0.292 0.000 0.935 5 R CB -0.406 29.850 30.300 -0.072 0.000 0.853 5 R HN 0.602 nan 8.270 nan 0.000 0.433 6 c N 0.413 118.969 118.600 -0.072 0.000 2.435 6 c HA -0.026 4.546 4.570 0.004 0.000 0.279 6 c C 2.512 176.587 174.090 -0.026 0.000 1.321 6 c CA 0.644 56.950 56.329 -0.039 0.000 1.752 6 c CB -0.825 41.677 42.510 -0.013 0.000 1.959 6 c HN 0.655 nan 8.230 nan 0.000 0.500 7 E N 0.774 120.973 120.200 -0.003 0.000 2.051 7 E HA -0.250 4.103 4.350 0.004 0.000 0.192 7 E C 2.059 178.708 176.600 0.081 0.000 0.991 7 E CA 1.220 57.657 56.400 0.062 0.000 0.799 7 E CB -0.203 29.559 29.700 0.103 0.000 0.748 7 E HN 0.505 nan 8.360 nan 0.000 0.449 8 L N 0.914 122.139 121.223 0.003 0.000 2.046 8 L HA -0.076 4.266 4.340 0.004 0.000 0.208 8 L C 2.299 179.054 176.870 -0.191 0.000 1.077 8 L CA 2.166 56.859 54.840 -0.245 0.000 0.747 8 L CB -0.766 40.988 42.059 -0.509 0.000 0.896 8 L HN 0.197 nan 8.230 nan 0.000 0.432 9 A N -0.260 122.484 122.820 -0.126 0.000 1.883 9 A HA -0.249 4.074 4.320 0.004 0.000 0.217 9 A C 2.434 179.994 177.584 -0.039 0.000 1.186 9 A CA 2.009 54.010 52.037 -0.059 0.000 0.624 9 A CB -0.596 18.391 19.000 -0.021 0.000 0.822 9 A HN 0.515 nan 8.150 nan 0.000 0.444 10 R N -1.140 119.343 120.500 -0.027 0.000 2.081 10 R HA -0.087 4.256 4.340 0.004 0.000 0.235 10 R C 2.303 178.590 176.300 -0.021 0.000 1.131 10 R CA 1.774 57.866 56.100 -0.012 0.000 0.960 10 R CB -0.755 29.546 30.300 0.002 0.000 0.856 10 R HN 0.556 nan 8.270 nan 0.000 0.436 11 T N 1.767 116.302 114.554 -0.030 0.000 2.708 11 T HA -0.076 4.276 4.350 0.004 0.000 0.266 11 T C 1.914 176.562 174.700 -0.087 0.000 1.037 11 T CA 1.016 63.091 62.100 -0.040 0.000 1.146 11 T CB -0.157 68.694 68.868 -0.028 0.000 0.865 11 T HN 0.129 nan 8.240 nan 0.000 0.435 12 L N 0.642 121.790 121.223 -0.124 0.000 2.079 12 L HA -0.123 4.220 4.340 0.004 0.000 0.210 12 L C 2.662 179.465 176.870 -0.112 0.000 1.081 12 L CA 1.386 56.138 54.840 -0.147 0.000 0.752 12 L CB -0.476 41.498 42.059 -0.143 0.000 0.896 12 L HN 0.242 nan 8.230 nan 0.000 0.433 13 K N 0.487 120.852 120.400 -0.058 0.000 2.057 13 K HA -0.211 4.112 4.320 0.004 0.000 0.206 13 K C 2.322 178.903 176.600 -0.032 0.000 1.050 13 K CA 1.205 57.475 56.287 -0.028 0.000 0.935 13 K CB -0.016 32.482 32.500 -0.003 0.000 0.715 13 K HN 0.042 nan 8.250 nan 0.000 0.439 14 R N 0.373 120.852 120.500 -0.035 0.000 2.120 14 R HA -0.032 4.310 4.340 0.004 0.000 0.234 14 R C 1.691 177.964 176.300 -0.044 0.000 1.123 14 R CA 1.160 57.243 56.100 -0.028 0.000 0.975 14 R CB -0.080 30.208 30.300 -0.021 0.000 0.866 14 R HN 0.232 nan 8.270 nan 0.000 0.446 15 L N -0.234 120.944 121.223 -0.075 0.000 2.627 15 L HA 0.194 4.536 4.340 0.004 0.000 0.233 15 L C 0.884 177.677 176.870 -0.127 0.000 1.144 15 L CA 0.425 55.202 54.840 -0.105 0.000 0.892 15 L CB 0.217 42.192 42.059 -0.140 0.000 1.039 15 L HN 0.515 nan 8.230 nan 0.000 0.442 16 G N -0.169 108.580 108.800 -0.086 0.000 2.198 16 G HA2 -0.278 3.685 3.960 0.004 0.000 0.257 16 G HA3 -0.278 3.685 3.960 0.004 0.000 0.257 16 G C 0.731 175.591 174.900 -0.067 0.000 1.042 16 G CA 0.185 45.256 45.100 -0.048 0.000 0.791 16 G HN 0.160 nan 8.290 nan 0.000 0.502 17 M N -0.114 119.399 119.600 -0.145 0.000 2.514 17 M HA 0.138 4.621 4.480 0.004 0.000 0.258 17 M C 0.870 177.234 176.300 0.106 0.000 1.119 17 M CA 0.164 55.330 55.300 -0.224 0.000 1.111 17 M CB -0.392 31.820 32.600 -0.646 0.000 1.390 17 M HN 0.262 nan 8.290 nan 0.000 0.475 18 D N 1.248 121.712 120.400 0.106 0.000 2.349 18 D HA 0.303 4.945 4.640 0.004 0.000 0.266 18 D C 1.191 177.598 176.300 0.179 0.000 1.293 18 D CA 1.288 55.387 54.000 0.166 0.000 0.926 18 D CB 0.096 40.956 40.800 0.101 0.000 1.090 18 D HN 0.573 nan 8.370 nan 0.000 0.502 19 G N 3.590 112.521 108.800 0.219 0.000 2.157 19 G HA2 -0.332 3.630 3.960 0.004 0.000 0.248 19 G HA3 -0.332 3.630 3.960 0.004 0.000 0.248 19 G C 0.270 175.266 174.900 0.160 0.000 0.979 19 G CA 0.104 45.292 45.100 0.147 0.000 0.650 19 G HN 0.589 nan 8.290 nan 0.000 0.529 20 Y N 2.523 122.928 120.300 0.175 0.000 2.650 20 Y HA 0.340 4.893 4.550 0.004 0.000 0.331 20 Y C 1.523 177.501 175.900 0.130 0.000 1.165 20 Y CA 0.501 58.692 58.100 0.152 0.000 1.473 20 Y CB 0.340 38.907 38.460 0.178 0.000 1.224 20 Y HN 0.347 nan 8.280 nan 0.000 0.533 21 R N 4.033 124.259 120.500 -0.458 0.000 3.516 21 R HA -0.215 4.128 4.340 0.004 0.000 0.271 21 R C 1.018 177.236 176.300 -0.136 0.000 1.098 21 R CA 0.982 56.900 56.100 -0.303 0.000 0.732 21 R CB -2.240 27.909 30.300 -0.252 0.000 1.152 21 R HN 1.423 nan 8.270 nan 0.000 0.455 22 G N -0.605 108.142 108.800 -0.088 0.000 2.162 22 G HA2 -0.328 3.635 3.960 0.004 0.000 0.260 22 G HA3 -0.328 3.635 3.960 0.004 0.000 0.260 22 G C 0.249 175.110 174.900 -0.065 0.000 0.976 22 G CA 0.356 45.419 45.100 -0.062 0.000 0.655 22 G HN 0.421 nan 8.290 nan 0.000 0.533 23 I N 2.513 123.052 120.570 -0.052 0.000 2.312 23 I HA 0.406 4.579 4.170 0.004 0.000 0.290 23 I C 1.156 177.267 176.117 -0.009 0.000 1.008 23 I CA -0.266 60.931 61.300 -0.173 0.000 1.226 23 I CB 1.490 39.174 38.000 -0.527 0.000 1.371 23 I HN 0.311 nan 8.210 nan 0.000 0.468 24 S N 5.525 121.221 115.700 -0.007 0.000 2.584 24 S HA 0.092 4.565 4.470 0.004 0.000 0.270 24 S C 1.006 175.719 174.600 0.188 0.000 1.346 24 S CA -0.641 57.618 58.200 0.098 0.000 1.018 24 S CB 1.153 64.401 63.200 0.080 0.000 0.899 24 S HN 0.620 nan 8.310 nan 0.000 0.542 25 L N 2.307 123.675 121.223 0.242 0.000 2.042 25 L HA -0.006 4.337 4.340 0.004 0.000 0.210 25 L C 2.641 179.662 176.870 0.253 0.000 1.076 25 L CA 2.467 57.483 54.840 0.293 0.000 0.749 25 L CB -1.565 40.599 42.059 0.175 0.000 0.893 25 L HN 0.961 nan 8.230 nan 0.000 0.432 26 A N -0.801 122.135 122.820 0.194 0.000 2.024 26 A HA -0.219 4.104 4.320 0.004 0.000 0.220 26 A C 2.123 179.825 177.584 0.197 0.000 1.164 26 A CA 1.846 54.011 52.037 0.214 0.000 0.643 26 A CB -0.743 18.382 19.000 0.210 0.000 0.806 26 A HN 0.651 nan 8.150 nan 0.000 0.451 27 N N -1.238 117.545 118.700 0.138 0.000 2.216 27 N HA -0.144 4.599 4.740 0.004 0.000 0.183 27 N C 1.602 177.132 175.510 0.034 0.000 1.017 27 N CA 1.263 54.376 53.050 0.104 0.000 0.861 27 N CB -0.307 38.177 38.487 -0.005 0.000 0.986 27 N HN 0.778 nan 8.380 nan 0.000 0.428 28 W N 1.182 122.487 121.300 0.008 0.000 2.388 28 W HA 0.022 4.685 4.660 0.003 0.000 0.294 28 W C 2.402 178.940 176.519 0.031 0.000 1.212 28 W CA 0.134 57.445 57.345 -0.057 0.000 1.271 28 W CB -0.120 29.291 29.460 -0.083 0.000 1.126 28 W HN -0.009 nan 8.180 nan 0.000 0.535 29 M N -0.734 119.031 119.600 0.275 0.000 2.117 29 M HA -0.202 4.281 4.480 0.004 0.000 0.262 29 M C 2.217 178.532 176.300 0.024 0.000 1.065 29 M CA 1.246 56.669 55.300 0.204 0.000 1.114 29 M CB -1.970 30.762 32.600 0.219 0.000 1.361 29 M HN 0.199 nan 8.290 nan 0.000 0.408 30 c N 0.602 119.069 118.600 -0.222 0.000 2.413 30 c HA -0.168 4.405 4.570 0.004 0.000 0.276 30 c C 2.834 176.867 174.090 -0.095 0.000 1.248 30 c CA 0.946 56.919 56.329 -0.595 0.000 1.742 30 c CB -1.261 41.000 42.510 -0.415 0.000 2.017 30 c HN 0.532 nan 8.230 nan 0.000 0.481 31 L N 2.006 123.264 121.223 0.059 0.000 1.994 31 L HA 0.050 4.393 4.340 0.004 0.000 0.208 31 L C 2.671 179.579 176.870 0.063 0.000 1.071 31 L CA 2.683 57.566 54.840 0.073 0.000 0.745 31 L CB -1.002 41.009 42.059 -0.080 0.000 0.892 31 L HN 0.345 nan 8.230 nan 0.000 0.431 32 A N -0.428 122.479 122.820 0.145 0.000 1.902 32 A HA -0.274 4.049 4.320 0.004 0.000 0.217 32 A C 2.323 179.821 177.584 -0.143 0.000 1.181 32 A CA 2.043 54.129 52.037 0.082 0.000 0.623 32 A CB -0.676 18.427 19.000 0.173 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.443 33 K N -0.748 119.470 120.400 -0.304 0.000 2.009 33 K HA -0.192 4.131 4.320 0.004 0.000 0.210 33 K C 1.590 177.779 176.600 -0.685 0.000 1.049 33 K CA 2.110 57.887 56.287 -0.849 0.000 0.929 33 K CB -0.668 31.368 32.500 -0.773 0.000 0.714 33 K HN 0.622 nan 8.250 nan 0.000 0.440 34 W N 1.116 122.294 121.300 -0.203 0.000 2.518 34 W HA 0.041 4.703 4.660 0.002 0.000 0.273 34 W C 2.095 178.570 176.519 -0.073 0.000 1.247 34 W CA 0.349 57.623 57.345 -0.117 0.000 1.288 34 W CB 0.199 29.606 29.460 -0.089 0.000 1.107 34 W HN 0.135 nan 8.180 nan 0.000 0.586 35 E N -0.332 119.927 120.200 0.098 0.000 2.051 35 E HA -0.106 4.247 4.350 0.004 0.000 0.189 35 E C 1.956 178.575 176.600 0.031 0.000 0.979 35 E CA 1.831 58.285 56.400 0.091 0.000 0.803 35 E CB -0.472 29.276 29.700 0.081 0.000 0.761 35 E HN 0.319 nan 8.360 nan 0.000 0.451 36 S N -2.264 113.403 115.700 -0.055 0.000 2.787 36 S HA 0.328 4.801 4.470 0.004 0.000 0.255 36 S C 1.263 175.786 174.600 -0.130 0.000 1.051 36 S CA 0.440 58.604 58.200 -0.061 0.000 1.124 36 S CB 1.071 64.246 63.200 -0.042 0.000 1.104 36 S HN 0.251 nan 8.310 nan 0.000 0.623 37 G N 1.478 110.105 108.800 -0.289 0.000 2.198 37 G HA2 -0.318 3.644 3.960 0.004 0.000 0.257 37 G HA3 -0.318 3.644 3.960 0.004 0.000 0.257 37 G C 0.247 174.978 174.900 -0.282 0.000 1.042 37 G CA 0.016 44.865 45.100 -0.419 0.000 0.791 37 G HN 0.997 nan 8.290 nan 0.000 0.502 38 Y N -3.116 117.136 120.300 -0.079 0.000 3.929 38 Y HA -0.251 4.302 4.550 0.005 0.000 0.225 38 Y C 0.970 176.892 175.900 0.036 0.000 1.200 38 Y CA 0.473 58.545 58.100 -0.046 0.000 1.791 38 Y CB -1.738 36.730 38.460 0.013 0.000 1.561 38 Y HN 0.576 nan 8.280 nan 0.000 0.657 39 N N 1.135 119.895 118.700 0.100 0.000 2.444 39 N HA 0.212 4.955 4.740 0.004 0.000 0.262 39 N C 0.846 176.393 175.510 0.063 0.000 0.974 39 N CA 0.237 53.339 53.050 0.088 0.000 0.933 39 N CB 1.339 39.850 38.487 0.040 0.000 1.137 39 N HN 0.212 nan 8.380 nan 0.000 0.498 40 T N 1.065 115.677 114.554 0.097 0.000 3.055 40 T HA -0.100 4.253 4.350 0.004 0.000 0.265 40 T C 1.305 176.045 174.700 0.067 0.000 1.111 40 T CA 0.825 62.968 62.100 0.072 0.000 1.118 40 T CB -0.065 68.874 68.868 0.118 0.000 0.909 40 T HN 0.658 nan 8.240 nan 0.000 0.501 41 R N 1.398 121.935 120.500 0.062 0.000 2.334 41 R HA 0.627 4.970 4.340 0.004 0.000 0.216 41 R C 0.795 177.135 176.300 0.066 0.000 0.905 41 R CA 0.074 56.213 56.100 0.066 0.000 1.064 41 R CB -0.353 29.976 30.300 0.049 0.000 1.046 41 R HN 0.291 nan 8.270 nan 0.000 0.508 42 A N 1.373 124.226 122.820 0.055 0.000 2.520 42 A HA 0.363 4.686 4.320 0.004 0.000 0.245 42 A C 0.108 177.717 177.584 0.042 0.000 1.072 42 A CA 0.487 52.549 52.037 0.041 0.000 0.761 42 A CB 0.044 19.062 19.000 0.030 0.000 1.004 42 A HN 0.545 nan 8.150 nan 0.000 0.499 43 T N -0.044 114.514 114.554 0.006 0.000 2.909 43 T HA 0.646 4.999 4.350 0.004 0.000 0.299 43 T C -0.918 173.749 174.700 -0.054 0.000 1.073 43 T CA -0.877 61.177 62.100 -0.077 0.000 0.999 43 T CB 1.552 70.353 68.868 -0.112 0.000 1.098 43 T HN 0.576 nan 8.240 nan 0.000 0.477 44 N N 0.693 119.342 118.700 -0.085 0.000 2.500 44 N HA 0.364 5.107 4.740 0.004 0.000 0.291 44 N C -1.940 173.572 175.510 0.004 0.000 1.092 44 N CA -0.637 52.407 53.050 -0.011 0.000 0.890 44 N CB 1.447 39.942 38.487 0.012 0.000 1.466 44 N HN 0.786 nan 8.380 nan 0.000 0.507 45 Y N 2.950 123.206 120.300 -0.074 0.000 2.335 45 Y HA 0.369 4.921 4.550 0.003 0.000 0.331 45 Y C -0.381 175.505 175.900 -0.023 0.000 1.094 45 Y CA -0.354 57.711 58.100 -0.058 0.000 1.253 45 Y CB 0.627 39.062 38.460 -0.041 0.000 1.203 45 Y HN 0.455 nan 8.280 nan 0.000 0.508 46 N N 6.160 124.464 118.700 -0.659 0.000 2.678 46 N HA 0.185 4.928 4.740 0.004 0.000 0.231 46 N C 0.477 175.504 175.510 -0.805 0.000 1.038 46 N CA 0.298 53.048 53.050 -0.499 0.000 0.932 46 N CB 1.654 39.978 38.487 -0.273 0.000 1.176 46 N HN 0.895 nan 8.380 nan 0.000 0.511 47 A N 2.153 124.622 122.820 -0.586 0.000 1.978 47 A HA -0.119 4.203 4.320 0.004 0.000 0.220 47 A C 2.118 179.594 177.584 -0.181 0.000 1.170 47 A CA 1.983 53.830 52.037 -0.316 0.000 0.636 47 A CB -0.714 18.293 19.000 0.012 0.000 0.810 47 A HN 0.604 nan 8.150 nan 0.000 0.448 48 G N 0.287 108.994 108.800 -0.155 0.000 2.442 48 G HA2 -0.223 3.740 3.960 0.004 0.000 0.219 48 G HA3 -0.223 3.740 3.960 0.004 0.000 0.219 48 G C 0.981 175.830 174.900 -0.085 0.000 1.141 48 G CA 1.524 46.571 45.100 -0.087 0.000 0.763 48 G HN 0.730 nan 8.290 nan 0.000 0.554 49 D N -2.132 118.189 120.400 -0.131 0.000 2.527 49 D HA 0.064 4.706 4.640 0.004 0.000 0.224 49 D C 0.973 177.212 176.300 -0.102 0.000 1.217 49 D CA -0.522 53.421 54.000 -0.095 0.000 0.819 49 D CB -0.307 40.447 40.800 -0.076 0.000 1.061 49 D HN 0.267 nan 8.370 nan 0.000 0.515 50 R N -0.018 120.383 120.500 -0.165 0.000 3.770 50 R HA -0.138 4.205 4.340 0.004 0.000 0.305 50 R C -0.236 176.059 176.300 -0.007 0.000 1.184 50 R CA 1.034 57.103 56.100 -0.051 0.000 0.823 50 R CB -2.876 27.476 30.300 0.086 0.000 1.285 50 R HN 0.509 nan 8.270 nan 0.000 0.499 51 S N -1.011 114.607 115.700 -0.137 0.000 2.681 51 S HA 0.735 5.208 4.470 0.004 0.000 0.299 51 S C 0.058 174.637 174.600 -0.035 0.000 1.113 51 S CA -0.576 57.603 58.200 -0.036 0.000 1.013 51 S CB 2.865 66.026 63.200 -0.066 0.000 1.076 51 S HN 0.105 nan 8.310 nan 0.000 0.534 52 T N 1.721 116.313 114.554 0.064 0.000 2.876 52 T HA 0.490 4.843 4.350 0.004 0.000 0.289 52 T C -1.628 173.001 174.700 -0.118 0.000 1.014 52 T CA -0.732 61.328 62.100 -0.067 0.000 0.986 52 T CB 1.345 70.088 68.868 -0.208 0.000 1.021 52 T HN 0.637 nan 8.240 nan 0.000 0.458 53 D N 1.815 122.120 120.400 -0.158 0.000 2.198 53 D HA 0.357 4.999 4.640 0.004 0.000 0.245 53 D C -0.884 175.333 176.300 -0.138 0.000 1.079 53 D CA -0.003 54.004 54.000 0.010 0.000 0.854 53 D CB 1.093 41.949 40.800 0.093 0.000 1.148 53 D HN 0.443 nan 8.370 nan 0.000 0.456 54 Y N 0.421 120.825 120.300 0.174 0.000 2.364 54 Y HA 0.494 5.048 4.550 0.005 0.000 0.340 54 Y C 1.197 177.176 175.900 0.133 0.000 0.975 54 Y CA -0.365 57.819 58.100 0.141 0.000 1.089 54 Y CB 2.114 40.653 38.460 0.132 0.000 1.192 54 Y HN 0.647 nan 8.280 nan 0.000 0.454 55 G N 2.009 110.951 108.800 0.237 0.000 2.693 55 G HA2 -0.304 3.658 3.960 0.004 0.000 0.226 55 G HA3 -0.304 3.658 3.960 0.004 0.000 0.226 55 G C 0.634 175.555 174.900 0.035 0.000 1.354 55 G CA -0.024 45.154 45.100 0.129 0.000 0.873 55 G HN 0.833 nan 8.290 nan 0.000 0.562 56 I N -0.494 120.011 120.570 -0.108 0.000 2.335 56 I HA -0.009 4.164 4.170 0.004 0.000 0.251 56 I C 2.104 177.996 176.117 -0.375 0.000 1.129 56 I CA 1.875 62.991 61.300 -0.307 0.000 1.402 56 I CB -0.146 37.533 38.000 -0.535 0.000 1.069 56 I HN 0.408 nan 8.210 nan 0.000 0.424 57 F N 0.081 120.056 119.950 0.041 0.000 2.695 57 F HA 0.177 4.707 4.527 0.005 0.000 0.303 57 F C 0.602 176.512 175.800 0.184 0.000 1.091 57 F CA -0.444 57.555 58.000 -0.001 0.000 1.300 57 F CB 0.273 39.270 39.000 -0.005 0.000 1.071 57 F HN -0.034 nan 8.300 nan 0.000 0.578 58 Q N 1.376 121.368 119.800 0.320 0.000 2.453 58 Q HA -0.202 4.141 4.340 0.004 0.000 0.330 58 Q C -0.301 175.994 176.000 0.493 0.000 1.417 58 Q CA 0.636 56.645 55.803 0.343 0.000 0.902 58 Q CB -1.852 27.055 28.738 0.281 0.000 1.154 58 Q HN 0.520 nan 8.270 nan 0.000 0.395 59 I N 1.109 121.973 120.570 0.490 0.000 2.496 59 I HA 0.054 4.226 4.170 0.004 0.000 0.285 59 I C 1.312 177.711 176.117 0.471 0.000 1.080 59 I CA 0.028 61.610 61.300 0.469 0.000 1.404 59 I CB 0.520 38.759 38.000 0.397 0.000 1.403 59 I HN 0.163 nan 8.210 nan 0.000 0.539 60 N N 3.989 122.984 118.700 0.493 0.000 2.488 60 N HA -0.002 4.740 4.740 0.004 0.000 0.274 60 N C 1.036 176.770 175.510 0.372 0.000 1.111 60 N CA -0.082 53.218 53.050 0.417 0.000 0.974 60 N CB 1.234 39.937 38.487 0.359 0.000 1.089 60 N HN 0.711 nan 8.380 nan 0.000 0.465 61 S N 3.405 119.280 115.700 0.293 0.000 2.507 61 S HA -0.108 4.365 4.470 0.004 0.000 0.235 61 S C 1.717 176.297 174.600 -0.033 0.000 0.988 61 S CA 0.416 58.732 58.200 0.193 0.000 0.944 61 S CB -0.004 63.377 63.200 0.302 0.000 0.762 61 S HN 0.691 nan 8.310 nan 0.000 0.526 62 R N 0.018 120.397 120.500 -0.201 0.000 2.115 62 R HA -0.020 4.323 4.340 0.004 0.000 0.230 62 R C 1.086 176.915 176.300 -0.786 0.000 1.111 62 R CA 1.586 57.346 56.100 -0.566 0.000 0.976 62 R CB -0.114 29.653 30.300 -0.888 0.000 0.870 62 R HN 0.648 nan 8.270 nan 0.000 0.445 63 Y N -3.754 116.321 120.300 -0.374 0.000 2.585 63 Y HA 0.165 4.717 4.550 0.004 0.000 0.272 63 Y C 1.197 176.562 175.900 -0.892 0.000 1.119 63 Y CA -0.603 57.029 58.100 -0.778 0.000 1.255 63 Y CB 0.036 37.712 38.460 -1.306 0.000 1.284 63 Y HN 0.007 nan 8.280 nan 0.000 0.499 64 W N 0.199 121.573 121.300 0.124 0.000 2.640 64 W HA 0.272 4.934 4.660 0.004 0.000 0.271 64 W C 0.565 177.086 176.519 0.003 0.000 1.218 64 W CA -0.002 57.374 57.345 0.052 0.000 1.382 64 W CB 0.077 29.581 29.460 0.073 0.000 1.067 64 W HN -0.002 nan 8.180 nan 0.000 0.590 65 c N -0.335 118.369 118.600 0.173 0.000 2.971 65 c HA 0.673 5.245 4.570 0.004 0.000 0.310 65 c C -0.553 173.540 174.090 0.005 0.000 1.285 65 c CA -1.365 55.004 56.329 0.067 0.000 1.593 65 c CB 0.960 43.488 42.510 0.031 0.000 2.076 65 c HN 0.182 nan 8.230 nan 0.000 0.472 66 N N 0.930 119.617 118.700 -0.021 0.000 2.419 66 N HA 0.467 5.209 4.740 0.004 0.000 0.277 66 N C 0.065 175.546 175.510 -0.049 0.000 1.006 66 N CA -0.067 52.969 53.050 -0.023 0.000 0.923 66 N CB 1.044 39.528 38.487 -0.005 0.000 1.140 66 N HN 0.867 nan 8.380 nan 0.000 0.488 67 D N 2.057 122.448 120.400 -0.015 0.000 2.500 67 D HA 0.201 4.844 4.640 0.004 0.000 0.217 67 D C 1.194 177.514 176.300 0.034 0.000 1.159 67 D CA 0.302 54.304 54.000 0.004 0.000 0.828 67 D CB -0.299 40.550 40.800 0.083 0.000 1.039 67 D HN 0.681 nan 8.370 nan 0.000 0.512 68 G N 2.149 110.962 108.800 0.022 0.000 2.412 68 G HA2 -0.459 3.504 3.960 0.004 0.000 0.252 68 G HA3 -0.459 3.504 3.960 0.004 0.000 0.252 68 G C 1.079 175.996 174.900 0.028 0.000 1.038 68 G CA 0.900 46.012 45.100 0.020 0.000 0.628 68 G HN 0.621 nan 8.290 nan 0.000 0.531 69 K N 0.170 120.600 120.400 0.049 0.000 2.374 69 K HA 0.347 4.670 4.320 0.004 0.000 0.196 69 K C 0.147 176.786 176.600 0.064 0.000 1.023 69 K CA 0.607 56.927 56.287 0.055 0.000 1.103 69 K CB 0.329 32.867 32.500 0.063 0.000 0.848 69 K HN 0.237 nan 8.250 nan 0.000 0.528 70 T N 4.256 118.842 114.554 0.054 0.000 2.743 70 T HA 0.266 4.618 4.350 0.004 0.000 0.293 70 T C -2.562 172.132 174.700 -0.008 0.000 0.945 70 T CA -1.490 60.630 62.100 0.032 0.000 1.030 70 T CB 1.298 70.177 68.868 0.019 0.000 0.912 70 T HN 0.073 nan 8.240 nan 0.000 0.483 71 P HA 0.264 nan 4.420 nan 0.000 0.268 71 P C 0.862 178.129 177.300 -0.056 0.000 1.204 71 P CA 0.122 63.207 63.100 -0.025 0.000 0.768 71 P CB 0.296 31.986 31.700 -0.016 0.000 0.842 72 G N 1.912 110.682 108.800 -0.050 0.000 2.395 72 G HA2 -0.047 3.915 3.960 0.004 0.000 0.300 72 G HA3 -0.047 3.915 3.960 0.004 0.000 0.300 72 G C 0.346 175.181 174.900 -0.108 0.000 0.998 72 G CA 0.154 45.216 45.100 -0.064 0.000 1.046 72 G HN 0.825 nan 8.290 nan 0.000 0.513 73 A N -1.163 121.590 122.820 -0.111 0.000 2.294 73 A HA 0.977 5.300 4.320 0.004 0.000 0.330 73 A C 0.582 178.092 177.584 -0.125 0.000 1.133 73 A CA 0.025 51.962 52.037 -0.167 0.000 0.836 73 A CB 1.764 20.677 19.000 -0.144 0.000 1.190 73 A HN 1.845 nan 8.150 nan 0.000 0.492 74 V N -1.087 118.731 119.914 -0.159 0.000 3.166 74 V HA 0.775 4.898 4.120 0.004 0.000 0.317 74 V C -0.391 175.638 176.094 -0.109 0.000 1.136 74 V CA -0.875 61.361 62.300 -0.107 0.000 1.035 74 V CB 2.002 33.765 31.823 -0.101 0.000 1.110 74 V HN 0.831 nan 8.190 nan 0.000 0.450 75 N N 0.117 118.778 118.700 -0.065 0.000 2.752 75 N HA 0.536 5.278 4.740 0.004 0.000 0.260 75 N C 0.485 175.915 175.510 -0.133 0.000 1.562 75 N CA 0.218 53.239 53.050 -0.048 0.000 0.788 75 N CB 1.031 39.531 38.487 0.021 0.000 1.192 75 N HN 1.002 nan 8.380 nan 0.000 0.503 76 A N 0.335 123.048 122.820 -0.179 0.000 1.972 76 A HA -0.095 4.227 4.320 0.004 0.000 0.219 76 A C 1.886 179.190 177.584 -0.467 0.000 1.169 76 A CA 1.230 53.116 52.037 -0.251 0.000 0.635 76 A CB -0.505 18.441 19.000 -0.090 0.000 0.810 76 A HN 0.654 nan 8.150 nan 0.000 0.446 77 c N -1.616 116.889 118.600 -0.158 0.000 2.562 77 c HA 0.193 4.765 4.570 0.004 0.000 0.266 77 c C 0.592 174.583 174.090 -0.164 0.000 1.382 77 c CA 0.214 56.477 56.329 -0.110 0.000 1.742 77 c CB -2.040 40.524 42.510 0.090 0.000 1.812 77 c HN 0.813 nan 8.230 nan 0.000 0.559 78 H N -0.976 118.147 119.070 0.089 0.000 2.677 78 H HA -0.137 4.422 4.556 0.005 0.000 0.321 78 H C -0.486 174.867 175.328 0.042 0.000 1.171 78 H CA 0.250 56.329 56.048 0.052 0.000 1.139 78 H CB -1.826 27.962 29.762 0.044 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.151 121.123 121.223 0.085 0.000 2.424 79 L HA 0.457 4.799 4.340 0.004 0.000 0.258 79 L C 0.300 177.178 176.870 0.013 0.000 0.995 79 L CA -0.956 53.914 54.840 0.051 0.000 0.821 79 L CB 2.209 44.294 42.059 0.043 0.000 1.383 79 L HN 0.247 nan 8.230 nan 0.000 0.410 80 S N -0.255 115.440 115.700 -0.008 0.000 2.580 80 S HA 0.084 4.557 4.470 0.004 0.000 0.274 80 S C 1.081 175.613 174.600 -0.114 0.000 1.329 80 S CA -0.643 57.528 58.200 -0.050 0.000 1.036 80 S CB 1.007 64.184 63.200 -0.039 0.000 0.919 80 S HN 0.724 nan 8.310 nan 0.000 0.515 81 c N 3.412 121.869 118.600 -0.238 0.000 2.419 81 c HA -0.015 4.558 4.570 0.004 0.000 0.283 81 c C 3.014 176.866 174.090 -0.395 0.000 1.373 81 c CA 0.969 56.996 56.329 -0.504 0.000 1.781 81 c CB -1.909 39.882 42.510 -1.198 0.000 1.886 81 c HN 0.998 nan 8.230 nan 0.000 0.520 82 S N 1.077 116.651 115.700 -0.210 0.000 2.383 82 S HA -0.145 4.327 4.470 0.004 0.000 0.229 82 S C 2.038 176.618 174.600 -0.034 0.000 1.030 82 S CA 1.496 59.648 58.200 -0.081 0.000 1.002 82 S CB -0.248 62.930 63.200 -0.038 0.000 0.829 82 S HN 0.651 nan 8.310 nan 0.000 0.467 83 A N 0.907 123.706 122.820 -0.035 0.000 2.070 83 A HA 0.107 4.430 4.320 0.004 0.000 0.220 83 A C 1.841 179.437 177.584 0.020 0.000 1.159 83 A CA 1.076 53.113 52.037 -0.001 0.000 0.656 83 A CB -0.550 18.453 19.000 0.005 0.000 0.800 83 A HN 0.611 nan 8.150 nan 0.000 0.453 84 L N -0.953 120.282 121.223 0.018 0.000 2.612 84 L HA 0.186 4.529 4.340 0.004 0.000 0.230 84 L C 0.976 177.906 176.870 0.100 0.000 1.140 84 L CA 0.028 54.911 54.840 0.073 0.000 0.896 84 L CB -0.052 42.078 42.059 0.118 0.000 1.065 84 L HN 0.301 nan 8.230 nan 0.000 0.447 85 L N -1.053 120.219 121.223 0.082 0.000 2.906 85 L HA 0.217 4.559 4.340 0.004 0.000 0.255 85 L C 0.609 177.518 176.870 0.065 0.000 1.166 85 L CA -0.139 54.759 54.840 0.096 0.000 0.977 85 L CB 0.254 42.385 42.059 0.120 0.000 1.313 85 L HN 0.286 nan 8.230 nan 0.000 0.549 86 Q N 0.109 119.940 119.800 0.052 0.000 2.382 86 Q HA 0.024 4.366 4.340 0.004 0.000 0.229 86 Q C 0.139 176.169 176.000 0.051 0.000 1.006 86 Q CA -0.391 55.437 55.803 0.041 0.000 0.916 86 Q CB 1.213 29.972 28.738 0.034 0.000 1.235 86 Q HN 0.007 nan 8.270 nan 0.000 0.512 87 D N 0.184 120.606 120.400 0.035 0.000 2.149 87 D HA -0.093 4.550 4.640 0.004 0.000 0.201 87 D C 0.197 176.545 176.300 0.080 0.000 0.972 87 D CA 0.867 54.886 54.000 0.031 0.000 0.835 87 D CB 0.046 40.830 40.800 -0.027 0.000 0.966 87 D HN 0.349 nan 8.370 nan 0.000 0.476 88 N N 1.335 120.071 118.700 0.060 0.000 2.442 88 N HA 0.003 4.746 4.740 0.004 0.000 0.265 88 N C 0.840 176.394 175.510 0.073 0.000 1.138 88 N CA -0.080 53.013 53.050 0.073 0.000 0.956 88 N CB 0.712 39.222 38.487 0.038 0.000 1.067 88 N HN 0.145 nan 8.380 nan 0.000 0.474 89 I N 1.416 122.036 120.570 0.084 0.000 3.810 89 I HA 0.199 4.371 4.170 0.004 0.000 0.322 89 I C 1.481 177.597 176.117 -0.003 0.000 1.288 89 I CA -0.286 61.025 61.300 0.018 0.000 1.143 89 I CB -0.012 37.944 38.000 -0.073 0.000 1.012 89 I HN 0.340 nan 8.210 nan 0.000 0.423 90 A N 2.031 124.852 122.820 0.003 0.000 1.892 90 A HA -0.237 4.085 4.320 0.004 0.000 0.218 90 A C 1.933 179.509 177.584 -0.013 0.000 1.188 90 A CA 2.367 54.395 52.037 -0.015 0.000 0.631 90 A CB -0.640 18.355 19.000 -0.008 0.000 0.822 90 A HN 0.511 nan 8.150 nan 0.000 0.447 91 D N -0.156 120.249 120.400 0.007 0.000 2.117 91 D HA -0.036 4.606 4.640 0.004 0.000 0.197 91 D C 2.242 178.562 176.300 0.033 0.000 0.987 91 D CA 1.508 55.518 54.000 0.018 0.000 0.829 91 D CB -0.488 40.328 40.800 0.026 0.000 0.961 91 D HN 0.439 nan 8.370 nan 0.000 0.460 92 A N 0.626 123.479 122.820 0.055 0.000 1.933 92 A HA -0.123 4.200 4.320 0.004 0.000 0.218 92 A C 2.524 180.200 177.584 0.154 0.000 1.175 92 A CA 1.059 53.172 52.037 0.127 0.000 0.628 92 A CB -0.644 18.418 19.000 0.104 0.000 0.814 92 A HN 0.146 nan 8.150 nan 0.000 0.444 93 V N -0.339 119.610 119.914 0.059 0.000 2.358 93 V HA -0.193 3.930 4.120 0.004 0.000 0.246 93 V C 3.037 179.005 176.094 -0.211 0.000 1.047 93 V CA 1.768 64.010 62.300 -0.096 0.000 1.035 93 V CB -1.026 30.703 31.823 -0.156 0.000 0.658 93 V HN 0.608 nan 8.190 nan 0.000 0.452 94 A N -1.257 121.488 122.820 -0.125 0.000 1.933 94 A HA -0.288 4.034 4.320 0.004 0.000 0.218 94 A C 2.396 179.923 177.584 -0.096 0.000 1.175 94 A CA 2.115 54.080 52.037 -0.121 0.000 0.628 94 A CB -1.121 17.848 19.000 -0.052 0.000 0.814 94 A HN 0.603 nan 8.150 nan 0.000 0.444 95 c N -0.920 117.655 118.600 -0.041 0.000 2.457 95 c HA 0.220 4.792 4.570 0.004 0.000 0.278 95 c C 3.159 177.193 174.090 -0.093 0.000 1.309 95 c CA 0.924 57.243 56.329 -0.016 0.000 1.735 95 c CB -1.280 41.268 42.510 0.062 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.428 123.182 122.820 -0.109 0.000 1.933 96 A HA -0.190 4.133 4.320 0.004 0.000 0.218 96 A C 2.204 179.706 177.584 -0.137 0.000 1.175 96 A CA 1.831 53.776 52.037 -0.153 0.000 0.628 96 A CB -0.572 18.063 19.000 -0.608 0.000 0.814 96 A HN 0.757 nan 8.150 nan 0.000 0.444 97 K N -0.967 119.262 120.400 -0.284 0.000 2.097 97 K HA -0.168 4.154 4.320 0.004 0.000 0.206 97 K C 2.313 178.925 176.600 0.020 0.000 1.049 97 K CA 1.497 57.620 56.287 -0.272 0.000 0.933 97 K CB -0.126 31.980 32.500 -0.656 0.000 0.717 97 K HN 0.361 nan 8.250 nan 0.000 0.442 98 R N 1.310 121.781 120.500 -0.048 0.000 2.075 98 R HA -0.089 4.254 4.340 0.004 0.000 0.232 98 R C 1.876 178.101 176.300 -0.125 0.000 1.126 98 R CA 1.311 57.410 56.100 -0.001 0.000 0.963 98 R CB -0.733 29.590 30.300 0.039 0.000 0.858 98 R HN -0.052 nan 8.270 nan 0.000 0.435 99 V N 0.769 120.406 119.914 -0.461 0.000 2.287 99 V HA -0.239 3.884 4.120 0.004 0.000 0.248 99 V C 2.228 178.102 176.094 -0.367 0.000 1.053 99 V CA 1.914 63.653 62.300 -0.936 0.000 1.027 99 V CB -0.655 30.457 31.823 -1.184 0.000 0.646 99 V HN 0.472 nan 8.190 nan 0.000 0.447 100 V N -1.654 118.209 119.914 -0.085 0.000 3.510 100 V HA 0.023 4.145 4.120 0.004 0.000 0.270 100 V C 2.112 178.226 176.094 0.032 0.000 1.201 100 V CA 1.343 63.651 62.300 0.012 0.000 1.166 100 V CB -1.010 30.903 31.823 0.151 0.000 0.825 100 V HN 0.398 nan 8.190 nan 0.000 0.484 101 R N 0.091 120.626 120.500 0.058 0.000 2.276 101 R HA 0.085 4.428 4.340 0.004 0.000 0.203 101 R C 0.316 176.637 176.300 0.035 0.000 1.017 101 R CA 0.299 56.436 56.100 0.062 0.000 1.010 101 R CB 0.016 30.380 30.300 0.106 0.000 0.900 101 R HN 0.560 nan 8.270 nan 0.000 0.469 102 D N -0.302 120.116 120.400 0.030 0.000 2.354 102 D HA 0.044 4.687 4.640 0.004 0.000 0.247 102 D C -1.298 174.993 176.300 -0.014 0.000 1.138 102 D CA -1.794 52.227 54.000 0.034 0.000 0.958 102 D CB 0.915 41.763 40.800 0.081 0.000 1.144 102 D HN -0.094 nan 8.370 nan 0.000 0.458 103 P HA -0.201 nan 4.420 nan 0.000 0.217 103 P C 0.806 178.075 177.300 -0.052 0.000 1.148 103 P CA 1.388 64.468 63.100 -0.034 0.000 0.828 103 P CB 0.327 32.010 31.700 -0.027 0.000 0.783 104 Q N -0.640 119.124 119.800 -0.060 0.000 2.224 104 Q HA 0.035 4.377 4.340 0.004 0.000 0.203 104 Q C 1.566 177.496 176.000 -0.115 0.000 0.970 104 Q CA 0.897 56.654 55.803 -0.076 0.000 0.865 104 Q CB -0.492 28.196 28.738 -0.082 0.000 0.922 104 Q HN 0.308 nan 8.270 nan 0.000 0.445 105 G N 1.278 110.003 108.800 -0.124 0.000 2.550 105 G HA2 -0.379 3.584 3.960 0.004 0.000 0.277 105 G HA3 -0.379 3.584 3.960 0.004 0.000 0.277 105 G C 0.519 175.290 174.900 -0.216 0.000 1.190 105 G CA 0.180 45.182 45.100 -0.163 0.000 0.971 105 G HN 0.345 nan 8.290 nan 0.000 0.559 106 I N 1.676 122.016 120.570 -0.384 0.000 2.614 106 I HA 0.045 4.217 4.170 0.004 0.000 0.258 106 I C 2.619 178.527 176.117 -0.347 0.000 1.189 106 I CA 1.850 62.829 61.300 -0.534 0.000 1.462 106 I CB -0.260 36.996 38.000 -1.241 0.000 1.092 106 I HN 0.487 nan 8.210 nan 0.000 0.442 107 R N 0.277 120.610 120.500 -0.278 0.000 2.293 107 R HA -0.026 4.317 4.340 0.004 0.000 0.219 107 R C 2.214 178.546 176.300 0.052 0.000 1.091 107 R CA 0.800 56.914 56.100 0.023 0.000 1.004 107 R CB -0.429 29.895 30.300 0.040 0.000 0.865 107 R HN 0.463 nan 8.270 nan 0.000 0.469 108 A N 0.442 123.218 122.820 -0.074 0.000 2.076 108 A HA -0.134 4.189 4.320 0.004 0.000 0.220 108 A C 0.306 177.777 177.584 -0.187 0.000 1.160 108 A CA 0.668 52.574 52.037 -0.218 0.000 0.653 108 A CB -0.148 18.550 19.000 -0.503 0.000 0.801 108 A HN 0.289 nan 8.150 nan 0.000 0.455 109 W N -0.110 121.210 121.300 0.034 0.000 2.314 109 W HA 0.386 5.048 4.660 0.004 0.000 0.310 109 W C 0.615 177.220 176.519 0.143 0.000 1.075 109 W CA -0.828 56.578 57.345 0.101 0.000 1.253 109 W CB 1.254 30.784 29.460 0.117 0.000 1.238 109 W HN -0.042 nan 8.180 nan 0.000 0.440 110 V N 3.743 123.830 119.914 0.287 0.000 2.490 110 V HA -0.323 3.799 4.120 0.004 0.000 0.250 110 V C 2.291 178.492 176.094 0.178 0.000 1.061 110 V CA 2.491 64.909 62.300 0.196 0.000 1.064 110 V CB -0.986 30.910 31.823 0.121 0.000 0.670 110 V HN 0.724 nan 8.190 nan 0.000 0.461 111 A N -0.864 122.089 122.820 0.221 0.000 1.940 111 A HA -0.291 4.032 4.320 0.004 0.000 0.219 111 A C 1.937 179.568 177.584 0.079 0.000 1.176 111 A CA 1.950 54.064 52.037 0.128 0.000 0.631 111 A CB -0.864 18.250 19.000 0.190 0.000 0.814 111 A HN 0.755 nan 8.150 nan 0.000 0.446 112 W N 0.619 121.949 121.300 0.049 0.000 2.358 112 W HA -0.174 4.489 4.660 0.005 0.000 0.303 112 W C 2.281 178.775 176.519 -0.043 0.000 1.208 112 W CA 1.954 59.291 57.345 -0.014 0.000 1.274 112 W CB -0.140 29.325 29.460 0.008 0.000 1.138 112 W HN 0.256 nan 8.180 nan 0.000 0.515 113 R N 0.162 120.687 120.500 0.042 0.000 2.073 113 R HA -0.179 4.164 4.340 0.004 0.000 0.234 113 R C 2.011 178.152 176.300 -0.264 0.000 1.134 113 R CA 1.990 58.007 56.100 -0.138 0.000 0.952 113 R CB -0.742 29.596 30.300 0.064 0.000 0.850 113 R HN 0.174 nan 8.270 nan 0.000 0.433 114 N N 0.141 118.722 118.700 -0.198 0.000 2.142 114 N HA -0.107 4.635 4.740 0.004 0.000 0.186 114 N C 1.268 176.558 175.510 -0.366 0.000 1.023 114 N CA 1.206 54.113 53.050 -0.239 0.000 0.852 114 N CB 0.025 38.396 38.487 -0.193 0.000 0.998 114 N HN 0.219 nan 8.380 nan 0.000 0.424 115 R N -0.998 119.211 120.500 -0.484 0.000 2.404 115 R HA 0.353 4.695 4.340 0.004 0.000 0.237 115 R C 1.004 177.004 176.300 -0.499 0.000 0.907 115 R CA 0.117 55.828 56.100 -0.649 0.000 1.063 115 R CB -0.218 29.291 30.300 -1.319 0.000 1.134 115 R HN 0.245 nan 8.270 nan 0.000 0.529 116 c N 0.154 118.396 118.600 -0.596 0.000 2.683 116 c HA 0.187 4.760 4.570 0.004 0.000 0.491 116 c C 1.216 174.848 174.090 -0.764 0.000 1.342 116 c CA -0.361 55.603 56.329 -0.609 0.000 2.476 116 c CB 0.118 42.182 42.510 -0.743 0.000 3.150 116 c HN 0.418 nan 8.230 nan 0.000 0.551 117 Q N 2.057 121.104 119.800 -1.255 0.000 2.315 117 Q HA -0.001 4.341 4.340 0.004 0.000 0.289 117 Q C 0.035 175.780 176.000 -0.426 0.000 1.044 117 Q CA 0.982 56.162 55.803 -1.039 0.000 0.920 117 Q CB -0.084 28.039 28.738 -1.025 0.000 1.214 117 Q HN 0.668 nan 8.270 nan 0.000 0.392 118 N N 1.378 119.944 118.700 -0.224 0.000 2.708 118 N HA -0.240 4.502 4.740 0.004 0.000 0.251 118 N C -1.004 174.447 175.510 -0.098 0.000 1.123 118 N CA 0.718 53.701 53.050 -0.113 0.000 0.739 118 N CB -0.398 38.028 38.487 -0.102 0.000 1.113 118 N HN 0.555 nan 8.380 nan 0.000 0.561 119 R N 0.223 120.661 120.500 -0.104 0.000 2.902 119 R HA 0.302 4.645 4.340 0.004 0.000 0.258 119 R C -0.698 175.605 176.300 0.005 0.000 1.071 119 R CA -0.843 55.225 56.100 -0.053 0.000 1.024 119 R CB 0.739 31.000 30.300 -0.063 0.000 1.184 119 R HN -0.046 nan 8.270 nan 0.000 0.492 120 D N 1.845 122.260 120.400 0.025 0.000 2.422 120 D HA 0.065 4.708 4.640 0.004 0.000 0.227 120 D C 0.833 177.188 176.300 0.091 0.000 1.190 120 D CA -0.229 53.796 54.000 0.043 0.000 0.905 120 D CB 0.963 41.774 40.800 0.019 0.000 1.034 120 D HN 0.381 nan 8.370 nan 0.000 0.507 121 V N 1.914 121.918 119.914 0.151 0.000 3.596 121 V HA 0.187 4.309 4.120 0.004 0.000 0.289 121 V C 1.959 178.211 176.094 0.263 0.000 1.336 121 V CA -0.001 62.489 62.300 0.316 0.000 1.137 121 V CB -0.468 31.558 31.823 0.338 0.000 0.966 121 V HN 0.291 nan 8.190 nan 0.000 0.428 122 R N 1.855 122.429 120.500 0.123 0.000 2.103 122 R HA -0.260 4.083 4.340 0.004 0.000 0.242 122 R C 2.455 178.784 176.300 0.049 0.000 1.142 122 R CA 2.403 58.555 56.100 0.087 0.000 0.960 122 R CB -0.505 29.823 30.300 0.047 0.000 0.858 122 R HN 0.885 nan 8.270 nan 0.000 0.439 123 Q N -0.291 119.478 119.800 -0.053 0.000 2.173 123 Q HA -0.247 4.096 4.340 0.004 0.000 0.208 123 Q C 1.342 177.253 176.000 -0.148 0.000 0.989 123 Q CA 2.012 57.720 55.803 -0.159 0.000 0.872 123 Q CB -0.661 27.892 28.738 -0.309 0.000 0.909 123 Q HN 0.442 nan 8.270 nan 0.000 0.420 124 Y N 0.470 120.824 120.300 0.091 0.000 2.352 124 Y HA 0.020 4.572 4.550 0.003 0.000 0.292 124 Y C 2.296 178.243 175.900 0.078 0.000 1.136 124 Y CA 0.985 59.150 58.100 0.109 0.000 1.227 124 Y CB -0.079 38.472 38.460 0.152 0.000 0.991 124 Y HN 0.355 nan 8.280 nan 0.000 0.545 125 A N -1.499 121.437 122.820 0.194 0.000 2.431 125 A HA 0.158 4.481 4.320 0.004 0.000 0.239 125 A C 0.580 178.206 177.584 0.070 0.000 1.230 125 A CA -0.255 51.855 52.037 0.121 0.000 0.928 125 A CB 0.106 19.184 19.000 0.129 0.000 1.006 125 A HN -0.007 nan 8.150 nan 0.000 0.520 126 Q N -0.256 119.576 119.800 0.054 0.000 2.337 126 Q HA 0.374 4.716 4.340 0.004 0.000 0.270 126 Q C 1.082 177.094 176.000 0.020 0.000 1.002 126 Q CA 1.124 56.944 55.803 0.030 0.000 0.888 126 Q CB 0.584 29.330 28.738 0.013 0.000 1.222 126 Q HN 0.975 nan 8.270 nan 0.000 0.400 127 G N 1.775 110.585 108.800 0.017 0.000 2.153 127 G HA2 -0.298 3.664 3.960 0.004 0.000 0.252 127 G HA3 -0.298 3.664 3.960 0.004 0.000 0.252 127 G C 0.617 175.524 174.900 0.011 0.000 0.994 127 G CA 0.246 45.353 45.100 0.012 0.000 0.698 127 G HN 0.661 nan 8.290 nan 0.000 0.521 128 c N 0.054 118.663 118.600 0.015 0.000 2.791 128 c HA 0.578 5.151 4.570 0.004 0.000 0.270 128 c C 2.239 176.335 174.090 0.010 0.000 1.257 128 c CA 0.449 56.784 56.329 0.011 0.000 1.699 128 c CB -0.769 41.747 42.510 0.010 0.000 1.904 128 c HN 2.058 nan 8.230 nan 0.000 0.603 129 G N 1.339 110.147 108.800 0.013 0.000 2.160 129 G HA2 -0.150 3.813 3.960 0.004 0.000 0.244 129 G HA3 -0.150 3.813 3.960 0.004 0.000 0.244 129 G C -0.001 174.907 174.900 0.015 0.000 1.022 129 G CA 0.665 45.773 45.100 0.012 0.000 0.741 129 G HN 1.010 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.837 31.823 0.023 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556