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 2bqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGVFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.588 176.600 -0.020 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 1 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 2 V N 5.356 125.250 119.914 -0.032 0.000 2.311 2 V HA 0.402 4.524 4.120 0.005 0.000 0.275 2 V C -0.211 175.914 176.094 0.053 0.000 1.022 2 V CA -0.572 61.766 62.300 0.063 0.000 0.830 2 V CB 0.238 32.089 31.823 0.048 0.000 1.012 2 V HN 0.558 nan 8.190 nan 0.000 0.452 3 F N 2.641 122.603 119.950 0.019 0.000 2.450 3 F HA 0.255 4.784 4.527 0.004 0.000 0.339 3 F C 1.239 177.018 175.800 -0.035 0.000 1.146 3 F CA 0.102 58.080 58.000 -0.037 0.000 1.267 3 F CB 0.590 39.520 39.000 -0.116 0.000 1.178 3 F HN 0.433 nan 8.300 nan 0.000 0.585 4 E N 1.855 122.136 120.200 0.134 0.000 2.277 4 E HA 0.155 4.508 4.350 0.005 0.000 0.274 4 E C 0.968 177.532 176.600 -0.059 0.000 1.022 4 E CA -0.520 55.911 56.400 0.053 0.000 0.853 4 E CB 1.351 31.066 29.700 0.025 0.000 1.086 4 E HN 0.589 nan 8.360 nan 0.000 0.397 5 R N 1.584 122.020 120.500 -0.107 0.000 2.122 5 R HA -0.222 4.121 4.340 0.005 0.000 0.236 5 R C 1.939 178.125 176.300 -0.190 0.000 1.129 5 R CA 2.516 58.456 56.100 -0.265 0.000 0.925 5 R CB -0.475 29.801 30.300 -0.040 0.000 0.850 5 R HN 0.633 nan 8.270 nan 0.000 0.431 6 c N 0.557 119.114 118.600 -0.072 0.000 2.422 6 c HA -0.057 4.516 4.570 0.005 0.000 0.279 6 c C 2.577 176.648 174.090 -0.031 0.000 1.305 6 c CA 0.867 57.171 56.329 -0.042 0.000 1.757 6 c CB -0.949 41.553 42.510 -0.013 0.000 1.962 6 c HN 0.669 nan 8.230 nan 0.000 0.499 7 E N 0.731 120.930 120.200 -0.002 0.000 2.051 7 E HA -0.246 4.107 4.350 0.005 0.000 0.192 7 E C 2.070 178.714 176.600 0.074 0.000 0.991 7 E CA 1.225 57.663 56.400 0.062 0.000 0.799 7 E CB -0.218 29.548 29.700 0.110 0.000 0.748 7 E HN 0.518 nan 8.360 nan 0.000 0.449 8 L N 1.053 122.263 121.223 -0.022 0.000 2.046 8 L HA -0.080 4.262 4.340 0.005 0.000 0.208 8 L C 2.345 179.073 176.870 -0.236 0.000 1.077 8 L CA 2.225 56.871 54.840 -0.322 0.000 0.747 8 L CB -0.843 40.823 42.059 -0.654 0.000 0.896 8 L HN 0.186 nan 8.230 nan 0.000 0.432 9 A N -0.185 122.537 122.820 -0.163 0.000 1.892 9 A HA -0.259 4.064 4.320 0.005 0.000 0.218 9 A C 2.426 179.978 177.584 -0.054 0.000 1.188 9 A CA 2.109 54.096 52.037 -0.084 0.000 0.631 9 A CB -0.598 18.378 19.000 -0.039 0.000 0.822 9 A HN 0.543 nan 8.150 nan 0.000 0.447 10 R N -1.203 119.275 120.500 -0.038 0.000 2.092 10 R HA -0.066 4.276 4.340 0.005 0.000 0.231 10 R C 2.253 178.536 176.300 -0.028 0.000 1.119 10 R CA 1.679 57.768 56.100 -0.020 0.000 0.970 10 R CB -0.749 29.548 30.300 -0.004 0.000 0.864 10 R HN 0.533 nan 8.270 nan 0.000 0.440 11 T N 1.761 116.294 114.554 -0.035 0.000 2.788 11 T HA -0.069 4.284 4.350 0.005 0.000 0.268 11 T C 1.891 176.537 174.700 -0.089 0.000 1.044 11 T CA 0.993 63.071 62.100 -0.038 0.000 1.139 11 T CB -0.091 68.775 68.868 -0.003 0.000 0.867 11 T HN 0.130 nan 8.240 nan 0.000 0.454 12 L N 0.444 121.590 121.223 -0.127 0.000 2.093 12 L HA -0.030 4.312 4.340 0.005 0.000 0.208 12 L C 2.684 179.483 176.870 -0.118 0.000 1.085 12 L CA 1.225 55.973 54.840 -0.154 0.000 0.755 12 L CB -0.436 41.529 42.059 -0.156 0.000 0.904 12 L HN 0.199 nan 8.230 nan 0.000 0.435 13 K N 0.544 120.905 120.400 -0.065 0.000 2.026 13 K HA -0.230 4.093 4.320 0.005 0.000 0.208 13 K C 2.328 178.906 176.600 -0.036 0.000 1.048 13 K CA 1.375 57.642 56.287 -0.033 0.000 0.929 13 K CB -0.022 32.473 32.500 -0.008 0.000 0.713 13 K HN 0.045 nan 8.250 nan 0.000 0.439 14 R N 0.439 120.917 120.500 -0.037 0.000 2.120 14 R HA -0.055 4.288 4.340 0.005 0.000 0.234 14 R C 1.723 177.996 176.300 -0.045 0.000 1.123 14 R CA 1.150 57.231 56.100 -0.031 0.000 0.975 14 R CB -0.081 30.206 30.300 -0.022 0.000 0.866 14 R HN 0.223 nan 8.270 nan 0.000 0.446 15 L N -0.268 120.910 121.223 -0.075 0.000 2.599 15 L HA 0.206 4.548 4.340 0.005 0.000 0.230 15 L C 0.923 177.717 176.870 -0.127 0.000 1.141 15 L CA 0.436 55.214 54.840 -0.104 0.000 0.877 15 L CB 0.301 42.279 42.059 -0.136 0.000 1.009 15 L HN 0.515 nan 8.230 nan 0.000 0.447 16 G N -0.335 108.412 108.800 -0.089 0.000 2.182 16 G HA2 -0.275 3.688 3.960 0.005 0.000 0.248 16 G HA3 -0.275 3.688 3.960 0.005 0.000 0.248 16 G C 0.749 175.606 174.900 -0.071 0.000 1.042 16 G CA 0.205 45.274 45.100 -0.053 0.000 0.775 16 G HN 0.158 nan 8.290 nan 0.000 0.501 17 M N -0.057 119.453 119.600 -0.150 0.000 2.476 17 M HA 0.131 4.614 4.480 0.005 0.000 0.262 17 M C 0.884 177.234 176.300 0.084 0.000 1.111 17 M CA 0.216 55.378 55.300 -0.230 0.000 1.127 17 M CB -0.392 31.832 32.600 -0.626 0.000 1.376 17 M HN 0.264 nan 8.290 nan 0.000 0.465 18 D N 1.338 121.793 120.400 0.091 0.000 2.349 18 D HA 0.279 4.922 4.640 0.005 0.000 0.266 18 D C 1.153 177.556 176.300 0.173 0.000 1.293 18 D CA 1.246 55.340 54.000 0.155 0.000 0.926 18 D CB 0.099 40.956 40.800 0.095 0.000 1.090 18 D HN 0.577 nan 8.370 nan 0.000 0.502 19 G N 3.625 112.555 108.800 0.217 0.000 2.143 19 G HA2 -0.328 3.634 3.960 0.005 0.000 0.249 19 G HA3 -0.328 3.634 3.960 0.005 0.000 0.249 19 G C 0.233 175.231 174.900 0.163 0.000 0.981 19 G CA 0.123 45.312 45.100 0.148 0.000 0.665 19 G HN 0.594 nan 8.290 nan 0.000 0.528 20 Y N 2.298 122.700 120.300 0.170 0.000 2.650 20 Y HA 0.371 4.924 4.550 0.005 0.000 0.331 20 Y C 1.541 177.517 175.900 0.126 0.000 1.165 20 Y CA 0.400 58.587 58.100 0.145 0.000 1.473 20 Y CB 0.361 38.916 38.460 0.159 0.000 1.224 20 Y HN 0.337 nan 8.280 nan 0.000 0.533 21 R N 4.027 124.259 120.500 -0.446 0.000 3.627 21 R HA -0.219 4.124 4.340 0.005 0.000 0.281 21 R C 1.008 177.226 176.300 -0.136 0.000 1.140 21 R CA 1.011 56.933 56.100 -0.297 0.000 0.761 21 R CB -2.203 27.947 30.300 -0.249 0.000 1.181 21 R HN 1.431 nan 8.270 nan 0.000 0.472 22 G N -0.607 108.142 108.800 -0.086 0.000 2.179 22 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 22 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 22 G C 0.231 175.090 174.900 -0.068 0.000 0.977 22 G CA 0.272 45.334 45.100 -0.063 0.000 0.641 22 G HN 0.385 nan 8.290 nan 0.000 0.533 23 I N 2.808 123.342 120.570 -0.061 0.000 2.297 23 I HA 0.394 4.567 4.170 0.005 0.000 0.291 23 I C 1.203 177.310 176.117 -0.017 0.000 1.033 23 I CA -0.201 60.988 61.300 -0.185 0.000 1.253 23 I CB 1.368 39.035 38.000 -0.556 0.000 1.396 23 I HN 0.321 nan 8.210 nan 0.000 0.476 24 S N 5.421 121.114 115.700 -0.011 0.000 2.576 24 S HA 0.064 4.537 4.470 0.005 0.000 0.272 24 S C 1.012 175.722 174.600 0.184 0.000 1.352 24 S CA -0.640 57.617 58.200 0.095 0.000 1.021 24 S CB 1.067 64.317 63.200 0.083 0.000 0.887 24 S HN 0.608 nan 8.310 nan 0.000 0.542 25 L N 2.060 123.423 121.223 0.233 0.000 2.046 25 L HA 0.025 4.367 4.340 0.005 0.000 0.208 25 L C 2.644 179.655 176.870 0.236 0.000 1.077 25 L CA 2.400 57.404 54.840 0.273 0.000 0.747 25 L CB -1.641 40.516 42.059 0.163 0.000 0.896 25 L HN 0.955 nan 8.230 nan 0.000 0.432 26 A N -0.659 122.273 122.820 0.186 0.000 1.978 26 A HA -0.235 4.088 4.320 0.005 0.000 0.220 26 A C 2.129 179.826 177.584 0.188 0.000 1.170 26 A CA 1.948 54.111 52.037 0.211 0.000 0.636 26 A CB -0.740 18.384 19.000 0.207 0.000 0.810 26 A HN 0.641 nan 8.150 nan 0.000 0.448 27 N N -1.263 117.521 118.700 0.139 0.000 2.207 27 N HA -0.133 4.610 4.740 0.005 0.000 0.182 27 N C 1.585 177.109 175.510 0.024 0.000 1.020 27 N CA 1.245 54.359 53.050 0.107 0.000 0.858 27 N CB -0.392 38.096 38.487 0.003 0.000 0.991 27 N HN 0.765 nan 8.380 nan 0.000 0.427 28 W N 1.108 122.405 121.300 -0.004 0.000 2.374 28 W HA 0.011 4.673 4.660 0.004 0.000 0.288 28 W C 2.292 178.829 176.519 0.029 0.000 1.218 28 W CA 0.210 57.522 57.345 -0.055 0.000 1.245 28 W CB -0.074 29.342 29.460 -0.074 0.000 1.126 28 W HN 0.017 nan 8.180 nan 0.000 0.545 29 M N -1.032 118.713 119.600 0.242 0.000 2.156 29 M HA -0.157 4.326 4.480 0.005 0.000 0.264 29 M C 2.195 178.449 176.300 -0.076 0.000 1.067 29 M CA 1.084 56.468 55.300 0.140 0.000 1.131 29 M CB -1.883 30.816 32.600 0.165 0.000 1.368 29 M HN 0.180 nan 8.290 nan 0.000 0.416 30 c N 0.633 119.037 118.600 -0.328 0.000 2.429 30 c HA -0.153 4.420 4.570 0.005 0.000 0.277 30 c C 2.810 176.836 174.090 -0.108 0.000 1.262 30 c CA 0.863 56.775 56.329 -0.695 0.000 1.733 30 c CB -1.229 41.026 42.510 -0.425 0.000 2.010 30 c HN 0.523 nan 8.230 nan 0.000 0.483 31 L N 2.152 123.421 121.223 0.076 0.000 1.994 31 L HA 0.042 4.384 4.340 0.005 0.000 0.208 31 L C 2.676 179.586 176.870 0.066 0.000 1.071 31 L CA 2.754 57.658 54.840 0.107 0.000 0.745 31 L CB -1.057 40.978 42.059 -0.041 0.000 0.892 31 L HN 0.350 nan 8.230 nan 0.000 0.431 32 A N -0.463 122.435 122.820 0.130 0.000 1.908 32 A HA -0.280 4.043 4.320 0.005 0.000 0.218 32 A C 2.323 179.837 177.584 -0.117 0.000 1.181 32 A CA 2.089 54.157 52.037 0.051 0.000 0.627 32 A CB -0.696 18.361 19.000 0.096 0.000 0.818 32 A HN 0.511 nan 8.150 nan 0.000 0.445 33 K N -0.696 119.560 120.400 -0.240 0.000 2.009 33 K HA -0.187 4.135 4.320 0.005 0.000 0.210 33 K C 1.597 177.757 176.600 -0.732 0.000 1.049 33 K CA 2.115 57.916 56.287 -0.811 0.000 0.929 33 K CB -0.695 31.362 32.500 -0.737 0.000 0.714 33 K HN 0.638 nan 8.250 nan 0.000 0.440 34 W N 1.013 122.217 121.300 -0.159 0.000 2.518 34 W HA 0.045 4.706 4.660 0.002 0.000 0.273 34 W C 2.108 178.596 176.519 -0.053 0.000 1.247 34 W CA 0.282 57.575 57.345 -0.088 0.000 1.288 34 W CB 0.184 29.611 29.460 -0.056 0.000 1.107 34 W HN 0.119 nan 8.180 nan 0.000 0.586 35 E N -0.291 119.971 120.200 0.104 0.000 2.112 35 E HA -0.107 4.246 4.350 0.005 0.000 0.190 35 E C 1.949 178.571 176.600 0.037 0.000 0.979 35 E CA 1.797 58.255 56.400 0.096 0.000 0.814 35 E CB -0.316 29.429 29.700 0.074 0.000 0.762 35 E HN 0.344 nan 8.360 nan 0.000 0.460 36 S N -2.644 113.023 115.700 -0.057 0.000 2.684 36 S HA 0.312 4.785 4.470 0.005 0.000 0.268 36 S C 1.322 175.839 174.600 -0.139 0.000 1.075 36 S CA 0.458 58.620 58.200 -0.064 0.000 1.184 36 S CB 1.058 64.231 63.200 -0.044 0.000 1.129 36 S HN 0.230 nan 8.310 nan 0.000 0.630 37 G N 1.380 109.992 108.800 -0.314 0.000 2.160 37 G HA2 -0.272 3.690 3.960 0.005 0.000 0.244 37 G HA3 -0.272 3.690 3.960 0.005 0.000 0.244 37 G C 0.216 174.916 174.900 -0.333 0.000 1.022 37 G CA 0.006 44.828 45.100 -0.463 0.000 0.741 37 G HN 0.971 nan 8.290 nan 0.000 0.508 38 Y N -2.878 117.362 120.300 -0.101 0.000 3.929 38 Y HA -0.187 4.366 4.550 0.006 0.000 0.225 38 Y C 0.700 176.616 175.900 0.027 0.000 1.200 38 Y CA 0.372 58.426 58.100 -0.078 0.000 1.791 38 Y CB -2.279 36.169 38.460 -0.021 0.000 1.561 38 Y HN 0.694 nan 8.280 nan 0.000 0.657 39 N N 0.710 119.469 118.700 0.098 0.000 2.444 39 N HA 0.314 5.057 4.740 0.005 0.000 0.262 39 N C 0.973 176.527 175.510 0.073 0.000 0.974 39 N CA 0.257 53.363 53.050 0.094 0.000 0.933 39 N CB 1.287 39.799 38.487 0.043 0.000 1.137 39 N HN 0.229 nan 8.380 nan 0.000 0.498 40 T N 1.141 115.760 114.554 0.109 0.000 2.995 40 T HA -0.120 4.232 4.350 0.005 0.000 0.269 40 T C 1.260 176.008 174.700 0.080 0.000 1.091 40 T CA 0.886 63.038 62.100 0.087 0.000 1.128 40 T CB -0.101 68.842 68.868 0.126 0.000 0.891 40 T HN 0.685 nan 8.240 nan 0.000 0.492 41 R N 1.393 121.936 120.500 0.072 0.000 2.359 41 R HA 0.639 4.982 4.340 0.005 0.000 0.231 41 R C 0.735 177.081 176.300 0.077 0.000 0.913 41 R CA -0.026 56.121 56.100 0.078 0.000 1.075 41 R CB -0.264 30.071 30.300 0.059 0.000 1.087 41 R HN 0.292 nan 8.270 nan 0.000 0.515 42 A N 1.582 124.441 122.820 0.066 0.000 2.492 42 A HA 0.304 4.627 4.320 0.005 0.000 0.254 42 A C 0.176 177.793 177.584 0.055 0.000 1.091 42 A CA 0.280 52.347 52.037 0.051 0.000 0.768 42 A CB 0.058 19.081 19.000 0.038 0.000 1.028 42 A HN 0.521 nan 8.150 nan 0.000 0.498 43 T N 0.225 114.790 114.554 0.018 0.000 2.893 43 T HA 0.671 5.023 4.350 0.005 0.000 0.291 43 T C -0.806 173.866 174.700 -0.046 0.000 1.028 43 T CA -0.883 61.179 62.100 -0.064 0.000 0.995 43 T CB 1.522 70.330 68.868 -0.099 0.000 1.051 43 T HN 0.538 nan 8.240 nan 0.000 0.470 44 N N 0.739 119.393 118.700 -0.078 0.000 2.500 44 N HA 0.363 5.105 4.740 0.005 0.000 0.291 44 N C -2.039 173.479 175.510 0.012 0.000 1.092 44 N CA -0.614 52.435 53.050 -0.002 0.000 0.890 44 N CB 1.316 39.818 38.487 0.026 0.000 1.466 44 N HN 0.744 nan 8.380 nan 0.000 0.507 45 Y N 2.883 123.140 120.300 -0.073 0.000 2.335 45 Y HA 0.368 4.920 4.550 0.004 0.000 0.331 45 Y C -0.435 175.451 175.900 -0.023 0.000 1.094 45 Y CA -0.308 57.758 58.100 -0.058 0.000 1.253 45 Y CB 0.557 38.991 38.460 -0.043 0.000 1.203 45 Y HN 0.454 nan 8.280 nan 0.000 0.508 46 N N 6.216 124.561 118.700 -0.592 0.000 2.589 46 N HA 0.228 4.971 4.740 0.005 0.000 0.232 46 N C 0.556 175.611 175.510 -0.758 0.000 1.015 46 N CA 0.357 53.133 53.050 -0.457 0.000 0.931 46 N CB 1.609 39.949 38.487 -0.245 0.000 1.150 46 N HN 0.890 nan 8.380 nan 0.000 0.512 47 A N 2.295 124.771 122.820 -0.573 0.000 1.917 47 A HA -0.137 4.186 4.320 0.005 0.000 0.219 47 A C 2.122 179.596 177.584 -0.184 0.000 1.182 47 A CA 2.100 53.946 52.037 -0.319 0.000 0.633 47 A CB -0.837 18.164 19.000 0.002 0.000 0.819 47 A HN 0.602 nan 8.150 nan 0.000 0.448 48 G N 0.230 108.942 108.800 -0.146 0.000 2.442 48 G HA2 -0.250 3.713 3.960 0.005 0.000 0.219 48 G HA3 -0.250 3.713 3.960 0.005 0.000 0.219 48 G C 1.045 175.892 174.900 -0.088 0.000 1.141 48 G CA 1.492 46.541 45.100 -0.085 0.000 0.763 48 G HN 0.742 nan 8.290 nan 0.000 0.554 49 D N -1.673 118.647 120.400 -0.133 0.000 2.503 49 D HA 0.062 4.704 4.640 0.005 0.000 0.218 49 D C 0.869 177.097 176.300 -0.120 0.000 1.183 49 D CA -0.431 53.507 54.000 -0.103 0.000 0.827 49 D CB -0.096 40.654 40.800 -0.084 0.000 1.034 49 D HN 0.280 nan 8.370 nan 0.000 0.510 50 R N 0.283 120.664 120.500 -0.198 0.000 3.770 50 R HA -0.140 4.202 4.340 0.005 0.000 0.305 50 R C -0.130 176.127 176.300 -0.073 0.000 1.184 50 R CA 0.959 56.984 56.100 -0.124 0.000 0.823 50 R CB -2.731 27.591 30.300 0.037 0.000 1.285 50 R HN 0.494 nan 8.270 nan 0.000 0.499 51 S N -1.193 114.403 115.700 -0.173 0.000 2.704 51 S HA 0.766 5.238 4.470 0.005 0.000 0.305 51 S C 0.053 174.615 174.600 -0.063 0.000 1.107 51 S CA -0.584 57.577 58.200 -0.065 0.000 0.993 51 S CB 2.837 65.990 63.200 -0.079 0.000 1.110 51 S HN 0.101 nan 8.310 nan 0.000 0.534 52 T N 1.568 116.139 114.554 0.027 0.000 2.893 52 T HA 0.497 4.850 4.350 0.005 0.000 0.293 52 T C -1.719 172.908 174.700 -0.123 0.000 1.027 52 T CA -0.738 61.312 62.100 -0.084 0.000 0.988 52 T CB 1.412 70.153 68.868 -0.212 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.657 121.971 120.400 -0.143 0.000 2.198 53 D HA 0.382 5.025 4.640 0.005 0.000 0.245 53 D C -0.889 175.346 176.300 -0.110 0.000 1.079 53 D CA -0.012 54.001 54.000 0.022 0.000 0.854 53 D CB 1.137 42.005 40.800 0.113 0.000 1.148 53 D HN 0.434 nan 8.370 nan 0.000 0.456 54 Y N 0.358 120.765 120.300 0.179 0.000 2.393 54 Y HA 0.490 5.044 4.550 0.006 0.000 0.341 54 Y C 1.206 177.191 175.900 0.142 0.000 0.988 54 Y CA -0.336 57.852 58.100 0.147 0.000 1.078 54 Y CB 2.094 40.634 38.460 0.135 0.000 1.203 54 Y HN 0.641 nan 8.280 nan 0.000 0.453 55 G N 0.616 109.573 108.800 0.262 0.000 2.698 55 G HA2 -0.266 3.697 3.960 0.005 0.000 0.233 55 G HA3 -0.266 3.697 3.960 0.005 0.000 0.233 55 G C 0.646 175.580 174.900 0.056 0.000 1.352 55 G CA -0.255 44.936 45.100 0.150 0.000 0.879 55 G HN 0.862 nan 8.290 nan 0.000 0.567 56 V N -0.550 119.318 119.914 -0.076 0.000 2.392 56 V HA 0.011 4.134 4.120 0.005 0.000 0.249 56 V C 2.278 178.149 176.094 -0.372 0.000 1.059 56 V CA 3.062 65.192 62.300 -0.285 0.000 1.051 56 V CB -0.525 30.995 31.823 -0.505 0.000 0.658 56 V HN 0.638 nan 8.190 nan 0.000 0.455 57 F N -0.201 119.775 119.950 0.044 0.000 2.695 57 F HA 0.410 4.940 4.527 0.005 0.000 0.303 57 F C 1.028 176.944 175.800 0.193 0.000 1.091 57 F CA -0.810 57.191 58.000 0.002 0.000 1.300 57 F CB -0.171 38.823 39.000 -0.010 0.000 1.071 57 F HN 0.096 nan 8.300 nan 0.000 0.578 58 Q N 1.337 121.341 119.800 0.339 0.000 2.448 58 Q HA -0.193 4.150 4.340 0.005 0.000 0.356 58 Q C -0.448 175.869 176.000 0.527 0.000 1.430 58 Q CA 0.515 56.541 55.803 0.371 0.000 1.011 58 Q CB -1.427 27.505 28.738 0.324 0.000 1.203 58 Q HN 0.219 nan 8.270 nan 0.000 0.351 59 I N 1.258 122.124 120.570 0.494 0.000 2.416 59 I HA 0.116 4.289 4.170 0.005 0.000 0.288 59 I C 1.263 177.659 176.117 0.466 0.000 1.051 59 I CA -0.113 61.479 61.300 0.486 0.000 1.375 59 I CB 0.759 39.013 38.000 0.422 0.000 1.407 59 I HN 0.248 nan 8.210 nan 0.000 0.516 60 N N 3.886 122.869 118.700 0.471 0.000 2.497 60 N HA -0.010 4.733 4.740 0.005 0.000 0.271 60 N C 1.059 176.762 175.510 0.322 0.000 1.142 60 N CA -0.007 53.270 53.050 0.379 0.000 0.965 60 N CB 1.165 39.852 38.487 0.335 0.000 1.077 60 N HN 0.630 nan 8.380 nan 0.000 0.462 61 S N 3.406 119.262 115.700 0.260 0.000 2.507 61 S HA -0.112 4.361 4.470 0.005 0.000 0.235 61 S C 1.701 176.275 174.600 -0.044 0.000 0.988 61 S CA 0.439 58.743 58.200 0.174 0.000 0.944 61 S CB 0.042 63.409 63.200 0.278 0.000 0.762 61 S HN 0.675 nan 8.310 nan 0.000 0.526 62 R N 0.221 120.599 120.500 -0.204 0.000 2.062 62 R HA 0.002 4.345 4.340 0.005 0.000 0.229 62 R C 1.288 177.161 176.300 -0.710 0.000 1.128 62 R CA 1.603 57.372 56.100 -0.552 0.000 0.960 62 R CB -0.160 29.585 30.300 -0.924 0.000 0.855 62 R HN 0.607 nan 8.270 nan 0.000 0.432 63 Y N -3.275 116.776 120.300 -0.416 0.000 2.535 63 Y HA 0.170 4.723 4.550 0.004 0.000 0.264 63 Y C 1.206 176.537 175.900 -0.948 0.000 1.087 63 Y CA -0.417 57.184 58.100 -0.830 0.000 1.285 63 Y CB 0.067 37.740 38.460 -1.311 0.000 1.200 63 Y HN 0.065 nan 8.280 nan 0.000 0.514 64 W N -0.256 121.108 121.300 0.107 0.000 2.735 64 W HA 0.306 4.969 4.660 0.004 0.000 0.264 64 W C 0.448 176.973 176.519 0.010 0.000 1.233 64 W CA -0.175 57.199 57.345 0.049 0.000 1.408 64 W CB 0.212 29.721 29.460 0.082 0.000 1.038 64 W HN -0.013 nan 8.180 nan 0.000 0.603 65 c N -0.093 118.616 118.600 0.182 0.000 2.994 65 c HA 0.669 5.242 4.570 0.005 0.000 0.304 65 c C -0.582 173.511 174.090 0.006 0.000 1.273 65 c CA -1.289 55.087 56.329 0.079 0.000 1.537 65 c CB 1.048 43.595 42.510 0.063 0.000 2.001 65 c HN 0.162 nan 8.230 nan 0.000 0.471 66 N N 1.151 119.835 118.700 -0.027 0.000 2.425 66 N HA 0.454 5.197 4.740 0.005 0.000 0.268 66 N C -0.005 175.477 175.510 -0.048 0.000 0.991 66 N CA -0.077 52.953 53.050 -0.032 0.000 0.931 66 N CB 1.119 39.593 38.487 -0.022 0.000 1.130 66 N HN 0.890 nan 8.380 nan 0.000 0.493 67 D N 2.104 122.497 120.400 -0.012 0.000 2.503 67 D HA 0.194 4.837 4.640 0.005 0.000 0.218 67 D C 1.134 177.453 176.300 0.032 0.000 1.183 67 D CA 0.311 54.315 54.000 0.006 0.000 0.827 67 D CB -0.363 40.489 40.800 0.087 0.000 1.034 67 D HN 0.684 nan 8.370 nan 0.000 0.510 68 G N 2.240 111.050 108.800 0.017 0.000 2.353 68 G HA2 -0.456 3.507 3.960 0.005 0.000 0.258 68 G HA3 -0.456 3.507 3.960 0.005 0.000 0.258 68 G C 1.079 175.993 174.900 0.024 0.000 1.013 68 G CA 0.972 46.081 45.100 0.016 0.000 0.622 68 G HN 0.629 nan 8.290 nan 0.000 0.535 69 K N 0.038 120.464 120.400 0.045 0.000 2.358 69 K HA 0.335 4.657 4.320 0.005 0.000 0.197 69 K C 0.166 176.799 176.600 0.055 0.000 1.025 69 K CA 0.587 56.904 56.287 0.050 0.000 1.104 69 K CB 0.336 32.875 32.500 0.065 0.000 0.855 69 K HN 0.219 nan 8.250 nan 0.000 0.531 70 T N 4.444 119.023 114.554 0.042 0.000 2.729 70 T HA 0.259 4.612 4.350 0.005 0.000 0.296 70 T C -2.516 172.168 174.700 -0.027 0.000 0.928 70 T CA -1.375 60.733 62.100 0.015 0.000 1.045 70 T CB 1.246 70.114 68.868 -0.000 0.000 0.902 70 T HN 0.103 nan 8.240 nan 0.000 0.500 71 P HA 0.290 nan 4.420 nan 0.000 0.272 71 P C 0.946 178.200 177.300 -0.077 0.000 1.223 71 P CA 0.043 63.119 63.100 -0.040 0.000 0.784 71 P CB 0.322 32.006 31.700 -0.026 0.000 0.923 72 G N 0.615 109.373 108.800 -0.071 0.000 2.321 72 G HA2 -0.076 3.887 3.960 0.005 0.000 0.287 72 G HA3 -0.076 3.887 3.960 0.005 0.000 0.287 72 G C 0.374 175.184 174.900 -0.150 0.000 1.018 72 G CA 0.239 45.284 45.100 -0.091 0.000 0.855 72 G HN 0.828 nan 8.290 nan 0.000 0.507 73 A N -1.484 121.248 122.820 -0.146 0.000 2.281 73 A HA 0.985 5.308 4.320 0.005 0.000 0.329 73 A C 0.218 177.709 177.584 -0.155 0.000 1.122 73 A CA 0.073 51.990 52.037 -0.200 0.000 0.850 73 A CB 2.005 20.905 19.000 -0.167 0.000 1.207 73 A HN 1.359 nan 8.150 nan 0.000 0.495 74 V N -0.103 119.697 119.914 -0.190 0.000 3.182 74 V HA 0.501 4.624 4.120 0.005 0.000 0.308 74 V C -0.843 175.140 176.094 -0.186 0.000 1.240 74 V CA -1.054 61.155 62.300 -0.151 0.000 1.063 74 V CB 2.239 33.980 31.823 -0.138 0.000 1.076 74 V HN 0.808 nan 8.190 nan 0.000 0.446 75 N N 0.461 119.039 118.700 -0.202 0.000 2.696 75 N HA 0.597 5.340 4.740 0.005 0.000 0.246 75 N C 0.462 175.618 175.510 -0.590 0.000 1.057 75 N CA 0.297 53.181 53.050 -0.277 0.000 0.867 75 N CB 1.603 39.985 38.487 -0.175 0.000 1.141 75 N HN 0.858 nan 8.380 nan 0.000 0.517 76 A N 2.252 124.833 122.820 -0.398 0.000 1.897 76 A HA 0.074 4.397 4.320 0.005 0.000 0.215 76 A C 1.867 179.355 177.584 -0.159 0.000 1.181 76 A CA 1.601 53.456 52.037 -0.302 0.000 0.620 76 A CB -0.339 18.512 19.000 -0.248 0.000 0.821 76 A HN 0.555 nan 8.150 nan 0.000 0.443 77 A N -2.071 120.800 122.820 0.086 0.000 2.067 77 A HA 0.200 4.523 4.320 0.005 0.000 0.217 77 A C 0.921 178.625 177.584 0.200 0.000 1.156 77 A CA 1.347 53.510 52.037 0.211 0.000 0.683 77 A CB -0.511 18.642 19.000 0.254 0.000 0.808 77 A HN 0.812 nan 8.150 nan 0.000 0.455 78 H N -2.969 116.167 119.070 0.110 0.000 3.109 78 H HA -0.119 4.439 4.556 0.005 0.000 0.245 78 H C -0.339 175.018 175.328 0.049 0.000 1.187 78 H CA 0.638 56.724 56.048 0.063 0.000 1.136 78 H CB -2.351 27.442 29.762 0.051 0.000 1.243 78 H HN 0.459 nan 8.280 nan 0.000 0.328 79 L N -0.245 121.044 121.223 0.111 0.000 2.387 79 L HA 0.472 4.815 4.340 0.005 0.000 0.266 79 L C 0.916 177.802 176.870 0.027 0.000 1.059 79 L CA -0.585 54.299 54.840 0.072 0.000 0.801 79 L CB 1.451 43.553 42.059 0.072 0.000 1.223 79 L HN 0.199 nan 8.230 nan 0.000 0.456 80 S N -0.689 115.012 115.700 0.001 0.000 2.562 80 S HA 0.109 4.582 4.470 0.005 0.000 0.275 80 S C 0.992 175.531 174.600 -0.102 0.000 1.281 80 S CA -0.846 57.328 58.200 -0.042 0.000 1.045 80 S CB 0.993 64.173 63.200 -0.034 0.000 0.962 80 S HN 0.696 nan 8.310 nan 0.000 0.503 81 c N 3.382 121.852 118.600 -0.216 0.000 2.419 81 c HA -0.011 4.562 4.570 0.005 0.000 0.283 81 c C 2.995 176.839 174.090 -0.411 0.000 1.373 81 c CA 0.950 56.996 56.329 -0.472 0.000 1.781 81 c CB -1.791 40.088 42.510 -1.052 0.000 1.886 81 c HN 0.985 nan 8.230 nan 0.000 0.520 82 S N 0.969 116.533 115.700 -0.227 0.000 2.383 82 S HA -0.147 4.326 4.470 0.005 0.000 0.229 82 S C 2.084 176.655 174.600 -0.049 0.000 1.030 82 S CA 1.511 59.648 58.200 -0.104 0.000 1.002 82 S CB -0.268 62.900 63.200 -0.054 0.000 0.829 82 S HN 0.651 nan 8.310 nan 0.000 0.467 83 A N 1.023 123.818 122.820 -0.042 0.000 2.024 83 A HA 0.060 4.383 4.320 0.005 0.000 0.220 83 A C 1.834 179.429 177.584 0.018 0.000 1.164 83 A CA 1.144 53.179 52.037 -0.003 0.000 0.643 83 A CB -0.583 18.420 19.000 0.006 0.000 0.806 83 A HN 0.607 nan 8.150 nan 0.000 0.451 84 L N -0.926 120.305 121.223 0.014 0.000 2.612 84 L HA 0.168 4.511 4.340 0.005 0.000 0.230 84 L C 1.021 177.950 176.870 0.098 0.000 1.140 84 L CA 0.036 54.919 54.840 0.072 0.000 0.896 84 L CB -0.126 42.001 42.059 0.114 0.000 1.065 84 L HN 0.324 nan 8.230 nan 0.000 0.447 85 L N -1.252 120.016 121.223 0.075 0.000 2.858 85 L HA 0.198 4.541 4.340 0.005 0.000 0.251 85 L C 0.734 177.643 176.870 0.065 0.000 1.149 85 L CA -0.147 54.750 54.840 0.094 0.000 0.955 85 L CB 0.269 42.395 42.059 0.113 0.000 1.289 85 L HN 0.280 nan 8.230 nan 0.000 0.542 86 Q N 0.274 120.105 119.800 0.051 0.000 2.443 86 Q HA 0.001 4.343 4.340 0.005 0.000 0.232 86 Q C 0.144 176.173 176.000 0.049 0.000 1.026 86 Q CA -0.337 55.490 55.803 0.039 0.000 0.924 86 Q CB 1.053 29.810 28.738 0.031 0.000 1.256 86 Q HN 0.019 nan 8.270 nan 0.000 0.519 87 D N 0.218 120.636 120.400 0.029 0.000 2.183 87 D HA -0.096 4.547 4.640 0.005 0.000 0.203 87 D C 0.170 176.505 176.300 0.059 0.000 0.969 87 D CA 0.889 54.899 54.000 0.017 0.000 0.842 87 D CB 0.045 40.822 40.800 -0.038 0.000 0.957 87 D HN 0.370 nan 8.370 nan 0.000 0.484 88 N N 1.414 120.144 118.700 0.050 0.000 2.406 88 N HA 0.022 4.765 4.740 0.005 0.000 0.251 88 N C 0.912 176.464 175.510 0.071 0.000 1.069 88 N CA -0.130 52.959 53.050 0.063 0.000 0.947 88 N CB 0.792 39.298 38.487 0.032 0.000 1.111 88 N HN 0.115 nan 8.380 nan 0.000 0.497 89 I N 1.563 122.188 120.570 0.092 0.000 3.680 89 I HA 0.153 4.326 4.170 0.005 0.000 0.306 89 I C 1.490 177.612 176.117 0.008 0.000 1.260 89 I CA -0.209 61.113 61.300 0.037 0.000 1.201 89 I CB -0.058 37.922 38.000 -0.033 0.000 1.009 89 I HN 0.319 nan 8.210 nan 0.000 0.467 90 A N 1.886 124.711 122.820 0.008 0.000 1.883 90 A HA -0.205 4.118 4.320 0.005 0.000 0.217 90 A C 1.933 179.510 177.584 -0.012 0.000 1.186 90 A CA 2.183 54.211 52.037 -0.014 0.000 0.624 90 A CB -0.543 18.452 19.000 -0.009 0.000 0.822 90 A HN 0.506 nan 8.150 nan 0.000 0.444 91 D N -0.065 120.341 120.400 0.011 0.000 2.117 91 D HA -0.009 4.634 4.640 0.005 0.000 0.198 91 D C 2.246 178.571 176.300 0.042 0.000 0.982 91 D CA 1.446 55.460 54.000 0.023 0.000 0.828 91 D CB -0.503 40.315 40.800 0.031 0.000 0.967 91 D HN 0.419 nan 8.370 nan 0.000 0.464 92 A N 0.733 123.593 122.820 0.066 0.000 1.940 92 A HA -0.135 4.187 4.320 0.005 0.000 0.219 92 A C 2.509 180.185 177.584 0.153 0.000 1.176 92 A CA 1.071 53.192 52.037 0.140 0.000 0.631 92 A CB -0.677 18.399 19.000 0.127 0.000 0.814 92 A HN 0.148 nan 8.150 nan 0.000 0.446 93 V N -0.426 119.518 119.914 0.050 0.000 2.427 93 V HA -0.192 3.930 4.120 0.005 0.000 0.248 93 V C 3.023 178.994 176.094 -0.205 0.000 1.051 93 V CA 1.743 63.978 62.300 -0.109 0.000 1.048 93 V CB -0.952 30.772 31.823 -0.164 0.000 0.666 93 V HN 0.621 nan 8.190 nan 0.000 0.456 94 A N -0.019 122.734 122.820 -0.113 0.000 1.902 94 A HA -0.133 4.190 4.320 0.005 0.000 0.217 94 A C 2.426 179.967 177.584 -0.073 0.000 1.181 94 A CA 2.108 54.084 52.037 -0.102 0.000 0.623 94 A CB -0.787 18.192 19.000 -0.034 0.000 0.818 94 A HN 0.558 nan 8.150 nan 0.000 0.443 95 A N -0.087 122.725 122.820 -0.013 0.000 1.877 95 A HA 0.140 4.463 4.320 0.005 0.000 0.216 95 A C 2.526 180.062 177.584 -0.080 0.000 1.186 95 A CA 2.223 54.270 52.037 0.017 0.000 0.620 95 A CB -1.127 17.937 19.000 0.106 0.000 0.822 95 A HN 1.134 nan 8.150 nan 0.000 0.443 96 A N -0.450 122.318 122.820 -0.087 0.000 1.978 96 A HA -0.170 4.152 4.320 0.005 0.000 0.220 96 A C 2.106 179.624 177.584 -0.110 0.000 1.170 96 A CA 1.867 53.835 52.037 -0.114 0.000 0.636 96 A CB -0.397 18.249 19.000 -0.590 0.000 0.810 96 A HN 0.571 nan 8.150 nan 0.000 0.448 97 K N -1.025 119.219 120.400 -0.260 0.000 2.062 97 K HA -0.127 4.195 4.320 0.005 0.000 0.205 97 K C 2.333 178.942 176.600 0.016 0.000 1.051 97 K CA 1.309 57.457 56.287 -0.232 0.000 0.941 97 K CB -0.135 31.993 32.500 -0.621 0.000 0.719 97 K HN 0.315 nan 8.250 nan 0.000 0.440 98 R N 1.513 121.980 120.500 -0.056 0.000 2.081 98 R HA -0.105 4.237 4.340 0.005 0.000 0.235 98 R C 1.864 178.036 176.300 -0.214 0.000 1.131 98 R CA 1.404 57.489 56.100 -0.025 0.000 0.960 98 R CB -0.884 29.444 30.300 0.047 0.000 0.856 98 R HN -0.030 nan 8.270 nan 0.000 0.436 99 V N 0.680 120.256 119.914 -0.564 0.000 2.287 99 V HA -0.240 3.883 4.120 0.005 0.000 0.248 99 V C 2.273 178.129 176.094 -0.397 0.000 1.053 99 V CA 1.919 63.610 62.300 -1.014 0.000 1.027 99 V CB -0.697 30.448 31.823 -1.130 0.000 0.646 99 V HN 0.454 nan 8.190 nan 0.000 0.447 100 V N -1.484 118.367 119.914 -0.106 0.000 3.305 100 V HA -0.018 4.105 4.120 0.005 0.000 0.269 100 V C 2.162 178.269 176.094 0.021 0.000 1.157 100 V CA 1.481 63.782 62.300 0.002 0.000 1.157 100 V CB -1.068 30.838 31.823 0.139 0.000 0.772 100 V HN 0.408 nan 8.190 nan 0.000 0.498 101 R N 0.237 120.763 120.500 0.043 0.000 2.280 101 R HA 0.050 4.393 4.340 0.005 0.000 0.207 101 R C 0.272 176.590 176.300 0.030 0.000 1.043 101 R CA 0.437 56.569 56.100 0.054 0.000 1.006 101 R CB -0.051 30.308 30.300 0.097 0.000 0.885 101 R HN 0.585 nan 8.270 nan 0.000 0.467 102 D N -0.420 119.990 120.400 0.017 0.000 2.329 102 D HA 0.060 4.703 4.640 0.005 0.000 0.246 102 D C -1.358 174.933 176.300 -0.015 0.000 1.111 102 D CA -1.801 52.215 54.000 0.027 0.000 0.941 102 D CB 1.158 41.992 40.800 0.056 0.000 1.169 102 D HN -0.109 nan 8.370 nan 0.000 0.441 103 P HA -0.224 nan 4.420 nan 0.000 0.218 103 P C 1.029 178.303 177.300 -0.043 0.000 1.146 103 P CA 1.169 64.252 63.100 -0.029 0.000 0.813 103 P CB 0.354 32.041 31.700 -0.021 0.000 0.778 104 Q N -0.564 119.206 119.800 -0.050 0.000 2.291 104 Q HA 0.042 4.385 4.340 0.005 0.000 0.205 104 Q C 1.292 177.235 176.000 -0.095 0.000 0.970 104 Q CA 0.864 56.630 55.803 -0.061 0.000 0.876 104 Q CB -0.404 28.294 28.738 -0.066 0.000 0.935 104 Q HN 0.225 nan 8.270 nan 0.000 0.455 105 G N 0.747 109.481 108.800 -0.111 0.000 2.566 105 G HA2 -0.389 3.574 3.960 0.005 0.000 0.280 105 G HA3 -0.389 3.574 3.960 0.005 0.000 0.280 105 G C 0.438 175.210 174.900 -0.213 0.000 1.225 105 G CA 0.128 45.133 45.100 -0.159 0.000 0.966 105 G HN 0.412 nan 8.290 nan 0.000 0.560 106 I N 1.556 121.886 120.570 -0.400 0.000 2.700 106 I HA 0.042 4.215 4.170 0.005 0.000 0.261 106 I C 2.565 178.484 176.117 -0.331 0.000 1.219 106 I CA 1.771 62.716 61.300 -0.591 0.000 1.463 106 I CB -0.240 36.942 38.000 -1.363 0.000 1.092 106 I HN 0.481 nan 8.210 nan 0.000 0.452 107 R N 0.253 120.635 120.500 -0.197 0.000 2.328 107 R HA 0.026 4.369 4.340 0.005 0.000 0.207 107 R C 2.191 178.537 176.300 0.076 0.000 1.056 107 R CA 0.763 56.911 56.100 0.080 0.000 1.016 107 R CB -0.391 29.959 30.300 0.084 0.000 0.872 107 R HN 0.451 nan 8.270 nan 0.000 0.471 108 A N 0.364 123.159 122.820 -0.041 0.000 2.070 108 A HA -0.119 4.204 4.320 0.005 0.000 0.220 108 A C 0.266 177.756 177.584 -0.158 0.000 1.159 108 A CA 0.565 52.494 52.037 -0.181 0.000 0.656 108 A CB -0.105 18.631 19.000 -0.439 0.000 0.800 108 A HN 0.286 nan 8.150 nan 0.000 0.453 109 W N 0.065 121.397 121.300 0.053 0.000 2.291 109 W HA 0.375 5.038 4.660 0.004 0.000 0.312 109 W C 0.622 177.236 176.519 0.159 0.000 1.061 109 W CA -0.847 56.569 57.345 0.117 0.000 1.296 109 W CB 1.194 30.736 29.460 0.136 0.000 1.223 109 W HN -0.036 nan 8.180 nan 0.000 0.421 110 V N 3.829 123.917 119.914 0.288 0.000 2.392 110 V HA -0.340 3.783 4.120 0.005 0.000 0.249 110 V C 2.321 178.529 176.094 0.189 0.000 1.059 110 V CA 2.602 65.021 62.300 0.198 0.000 1.051 110 V CB -0.964 30.933 31.823 0.123 0.000 0.658 110 V HN 0.714 nan 8.190 nan 0.000 0.455 111 A N -1.118 121.841 122.820 0.233 0.000 1.978 111 A HA -0.291 4.032 4.320 0.005 0.000 0.220 111 A C 1.923 179.572 177.584 0.108 0.000 1.170 111 A CA 1.924 54.050 52.037 0.148 0.000 0.636 111 A CB -0.851 18.271 19.000 0.203 0.000 0.810 111 A HN 0.759 nan 8.150 nan 0.000 0.448 112 W N 0.611 121.960 121.300 0.083 0.000 2.381 112 W HA -0.154 4.509 4.660 0.005 0.000 0.301 112 W C 2.242 178.753 176.519 -0.012 0.000 1.205 112 W CA 1.873 59.232 57.345 0.023 0.000 1.285 112 W CB -0.130 29.353 29.460 0.039 0.000 1.133 112 W HN 0.255 nan 8.180 nan 0.000 0.521 113 R N 0.175 120.688 120.500 0.022 0.000 2.081 113 R HA -0.163 4.180 4.340 0.005 0.000 0.235 113 R C 1.955 178.109 176.300 -0.243 0.000 1.131 113 R CA 1.928 57.941 56.100 -0.144 0.000 0.960 113 R CB -0.707 29.621 30.300 0.046 0.000 0.856 113 R HN 0.157 nan 8.270 nan 0.000 0.436 114 N N 0.302 118.894 118.700 -0.179 0.000 2.106 114 N HA -0.115 4.628 4.740 0.005 0.000 0.188 114 N C 1.198 176.517 175.510 -0.318 0.000 1.029 114 N CA 1.355 54.281 53.050 -0.207 0.000 0.848 114 N CB -0.016 38.373 38.487 -0.164 0.000 1.007 114 N HN 0.289 nan 8.380 nan 0.000 0.423 115 R N -1.137 119.113 120.500 -0.415 0.000 2.476 115 R HA 0.391 4.734 4.340 0.005 0.000 0.276 115 R C 0.653 176.696 176.300 -0.428 0.000 0.941 115 R CA 0.091 55.869 56.100 -0.537 0.000 1.088 115 R CB -0.180 29.490 30.300 -1.052 0.000 1.216 115 R HN 0.205 nan 8.270 nan 0.000 0.533 116 c N 0.280 118.554 118.600 -0.542 0.000 2.485 116 c HA 0.143 4.716 4.570 0.005 0.000 0.445 116 c C 1.152 174.801 174.090 -0.734 0.000 1.404 116 c CA -0.157 55.824 56.329 -0.580 0.000 2.577 116 c CB -0.035 42.010 42.510 -0.775 0.000 2.780 116 c HN 0.480 nan 8.230 nan 0.000 0.574 117 Q N 2.129 121.157 119.800 -1.286 0.000 2.308 117 Q HA -0.051 4.292 4.340 0.005 0.000 0.313 117 Q C -0.142 175.608 176.000 -0.417 0.000 1.075 117 Q CA 1.050 56.227 55.803 -1.042 0.000 0.995 117 Q CB -0.183 27.925 28.738 -1.050 0.000 1.107 117 Q HN 0.675 nan 8.270 nan 0.000 0.380 118 N N 1.750 120.320 118.700 -0.218 0.000 2.725 118 N HA -0.232 4.511 4.740 0.005 0.000 0.249 118 N C -1.106 174.349 175.510 -0.091 0.000 1.103 118 N CA 0.980 53.968 53.050 -0.104 0.000 0.707 118 N CB -0.422 38.013 38.487 -0.087 0.000 1.043 118 N HN 0.585 nan 8.380 nan 0.000 0.553 119 R N -0.255 120.190 120.500 -0.091 0.000 2.939 119 R HA 0.359 4.702 4.340 0.005 0.000 0.254 119 R C -0.845 175.463 176.300 0.013 0.000 1.123 119 R CA -0.919 55.153 56.100 -0.045 0.000 1.020 119 R CB 0.729 30.995 30.300 -0.057 0.000 1.206 119 R HN -0.044 nan 8.270 nan 0.000 0.491 120 D N 1.627 122.045 120.400 0.031 0.000 2.365 120 D HA 0.091 4.734 4.640 0.005 0.000 0.237 120 D C 0.776 177.139 176.300 0.105 0.000 1.190 120 D CA -0.167 53.864 54.000 0.052 0.000 0.867 120 D CB 1.211 42.026 40.800 0.026 0.000 1.050 120 D HN 0.372 nan 8.370 nan 0.000 0.491 121 V N 2.032 122.042 119.914 0.161 0.000 3.621 121 V HA 0.179 4.302 4.120 0.005 0.000 0.285 121 V C 2.012 178.268 176.094 0.270 0.000 1.346 121 V CA -0.043 62.450 62.300 0.322 0.000 1.104 121 V CB -0.386 31.647 31.823 0.351 0.000 0.913 121 V HN 0.328 nan 8.190 nan 0.000 0.432 122 R N 2.061 122.638 120.500 0.128 0.000 2.117 122 R HA -0.257 4.086 4.340 0.005 0.000 0.243 122 R C 2.429 178.754 176.300 0.042 0.000 1.143 122 R CA 2.350 58.502 56.100 0.086 0.000 0.968 122 R CB -0.492 29.835 30.300 0.047 0.000 0.863 122 R HN 0.880 nan 8.270 nan 0.000 0.444 123 Q N -0.344 119.423 119.800 -0.056 0.000 2.308 123 Q HA -0.211 4.131 4.340 0.005 0.000 0.209 123 Q C 1.079 176.967 176.000 -0.186 0.000 0.985 123 Q CA 1.663 57.369 55.803 -0.162 0.000 0.881 123 Q CB -0.405 28.169 28.738 -0.273 0.000 0.917 123 Q HN 0.460 nan 8.270 nan 0.000 0.443 124 Y N 0.926 121.277 120.300 0.085 0.000 2.439 124 Y HA -0.012 4.540 4.550 0.004 0.000 0.292 124 Y C 2.015 177.951 175.900 0.060 0.000 1.130 124 Y CA 0.951 59.107 58.100 0.095 0.000 1.254 124 Y CB 0.537 39.078 38.460 0.134 0.000 1.000 124 Y HN 0.228 nan 8.280 nan 0.000 0.554 125 V N -3.415 116.596 119.914 0.161 0.000 3.253 125 V HA 0.286 4.409 4.120 0.005 0.000 0.320 125 V C 0.011 176.138 176.094 0.056 0.000 1.442 125 V CA -0.527 61.833 62.300 0.099 0.000 1.097 125 V CB -0.078 31.807 31.823 0.104 0.000 1.008 125 V HN -0.115 nan 8.190 nan 0.000 0.463 126 Q N 2.040 121.864 119.800 0.040 0.000 2.297 126 Q HA 0.544 4.887 4.340 0.005 0.000 0.267 126 Q C 1.295 177.304 176.000 0.014 0.000 1.006 126 Q CA 1.543 57.358 55.803 0.021 0.000 0.896 126 Q CB 0.584 29.325 28.738 0.004 0.000 1.186 126 Q HN 1.080 nan 8.270 nan 0.000 0.392 127 G N 2.199 111.007 108.800 0.014 0.000 2.159 127 G HA2 -0.297 3.666 3.960 0.005 0.000 0.256 127 G HA3 -0.297 3.666 3.960 0.005 0.000 0.256 127 G C 0.750 175.656 174.900 0.010 0.000 0.977 127 G CA 0.237 45.343 45.100 0.010 0.000 0.652 127 G HN 0.692 nan 8.290 nan 0.000 0.531 128 c N 0.504 119.112 118.600 0.014 0.000 2.618 128 c HA 0.543 5.116 4.570 0.005 0.000 0.264 128 c C 2.282 176.379 174.090 0.010 0.000 1.334 128 c CA 0.646 56.981 56.329 0.010 0.000 1.731 128 c CB -0.874 41.642 42.510 0.010 0.000 1.852 128 c HN 2.098 nan 8.230 nan 0.000 0.566 129 G N 1.328 110.136 108.800 0.013 0.000 2.198 129 G HA2 -0.135 3.828 3.960 0.005 0.000 0.257 129 G HA3 -0.135 3.828 3.960 0.005 0.000 0.257 129 G C -0.052 174.856 174.900 0.014 0.000 1.042 129 G CA 0.583 45.691 45.100 0.012 0.000 0.791 129 G HN 0.957 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556