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 1eqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRN 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 0.000 176.578 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 1 K CB 0.000 32.365 32.500 -0.225 0.000 1.064 2 V N 5.207 125.096 119.914 -0.041 0.000 2.328 2 V HA 0.402 4.524 4.120 0.004 0.000 0.278 2 V C -0.194 175.930 176.094 0.050 0.000 1.021 2 V CA -0.568 61.771 62.300 0.065 0.000 0.838 2 V CB 0.241 32.096 31.823 0.053 0.000 0.999 2 V HN 0.568 nan 8.190 nan 0.000 0.447 3 F N 2.588 122.545 119.950 0.013 0.000 2.450 3 F HA 0.252 4.780 4.527 0.003 0.000 0.339 3 F C 1.272 177.046 175.800 -0.042 0.000 1.146 3 F CA 0.029 57.998 58.000 -0.051 0.000 1.267 3 F CB 0.638 39.549 39.000 -0.148 0.000 1.178 3 F HN 0.429 nan 8.300 nan 0.000 0.585 4 E N 1.734 122.005 120.200 0.118 0.000 2.319 4 E HA 0.122 4.474 4.350 0.004 0.000 0.268 4 E C 0.996 177.556 176.600 -0.067 0.000 1.050 4 E CA -0.452 55.981 56.400 0.055 0.000 0.878 4 E CB 1.094 30.811 29.700 0.029 0.000 1.066 4 E HN 0.600 nan 8.360 nan 0.000 0.406 5 R N 1.546 121.987 120.500 -0.098 0.000 2.122 5 R HA -0.224 4.118 4.340 0.004 0.000 0.236 5 R C 1.889 178.085 176.300 -0.174 0.000 1.129 5 R CA 2.537 58.491 56.100 -0.244 0.000 0.925 5 R CB -0.492 29.825 30.300 0.028 0.000 0.850 5 R HN 0.609 nan 8.270 nan 0.000 0.431 6 c N 0.478 119.044 118.600 -0.056 0.000 2.435 6 c HA -0.026 4.546 4.570 0.004 0.000 0.279 6 c C 2.536 176.611 174.090 -0.024 0.000 1.321 6 c CA 0.705 57.016 56.329 -0.030 0.000 1.752 6 c CB -0.869 41.640 42.510 -0.002 0.000 1.959 6 c HN 0.666 nan 8.230 nan 0.000 0.500 7 E N 0.701 120.902 120.200 0.001 0.000 2.058 7 E HA -0.258 4.095 4.350 0.004 0.000 0.194 7 E C 2.052 178.699 176.600 0.079 0.000 0.997 7 E CA 1.286 57.728 56.400 0.071 0.000 0.801 7 E CB -0.202 29.571 29.700 0.122 0.000 0.746 7 E HN 0.502 nan 8.360 nan 0.000 0.450 8 L N 0.876 122.081 121.223 -0.030 0.000 2.046 8 L HA -0.070 4.272 4.340 0.004 0.000 0.208 8 L C 2.285 179.003 176.870 -0.253 0.000 1.077 8 L CA 2.180 56.812 54.840 -0.345 0.000 0.747 8 L CB -0.805 40.867 42.059 -0.646 0.000 0.896 8 L HN 0.187 nan 8.230 nan 0.000 0.432 9 A N -0.277 122.445 122.820 -0.162 0.000 1.883 9 A HA -0.249 4.074 4.320 0.004 0.000 0.217 9 A C 2.445 179.998 177.584 -0.051 0.000 1.186 9 A CA 2.034 54.025 52.037 -0.077 0.000 0.624 9 A CB -0.576 18.411 19.000 -0.022 0.000 0.822 9 A HN 0.525 nan 8.150 nan 0.000 0.444 10 R N -1.223 119.256 120.500 -0.036 0.000 2.092 10 R HA -0.062 4.280 4.340 0.004 0.000 0.231 10 R C 2.296 178.580 176.300 -0.028 0.000 1.119 10 R CA 1.626 57.716 56.100 -0.016 0.000 0.970 10 R CB -0.698 29.603 30.300 0.002 0.000 0.864 10 R HN 0.541 nan 8.270 nan 0.000 0.440 11 T N 1.822 116.352 114.554 -0.040 0.000 2.684 11 T HA -0.122 4.230 4.350 0.004 0.000 0.267 11 T C 1.884 176.522 174.700 -0.104 0.000 1.036 11 T CA 1.185 63.255 62.100 -0.049 0.000 1.148 11 T CB -0.167 68.668 68.868 -0.054 0.000 0.863 11 T HN 0.133 nan 8.240 nan 0.000 0.436 12 L N 0.468 121.600 121.223 -0.152 0.000 2.093 12 L HA -0.050 4.293 4.340 0.004 0.000 0.208 12 L C 2.680 179.482 176.870 -0.114 0.000 1.085 12 L CA 1.236 55.979 54.840 -0.162 0.000 0.755 12 L CB -0.432 41.531 42.059 -0.161 0.000 0.904 12 L HN 0.207 nan 8.230 nan 0.000 0.435 13 K N 0.420 120.784 120.400 -0.060 0.000 2.057 13 K HA -0.162 4.160 4.320 0.004 0.000 0.207 13 K C 2.276 178.859 176.600 -0.028 0.000 1.049 13 K CA 1.232 57.504 56.287 -0.024 0.000 0.931 13 K CB 0.043 32.543 32.500 0.001 0.000 0.714 13 K HN 0.165 nan 8.250 nan 0.000 0.440 14 R N 0.196 120.677 120.500 -0.031 0.000 2.152 14 R HA -0.049 4.294 4.340 0.004 0.000 0.232 14 R C 1.771 178.047 176.300 -0.039 0.000 1.117 14 R CA 0.861 56.947 56.100 -0.025 0.000 0.981 14 R CB -0.098 30.193 30.300 -0.016 0.000 0.870 14 R HN 0.240 nan 8.270 nan 0.000 0.451 15 L N -0.170 121.010 121.223 -0.070 0.000 2.612 15 L HA 0.174 4.516 4.340 0.004 0.000 0.230 15 L C 0.844 177.643 176.870 -0.118 0.000 1.140 15 L CA 0.163 54.944 54.840 -0.098 0.000 0.896 15 L CB 0.310 42.289 42.059 -0.132 0.000 1.065 15 L HN 0.387 nan 8.230 nan 0.000 0.447 16 G N -0.382 108.374 108.800 -0.074 0.000 2.160 16 G HA2 -0.285 3.677 3.960 0.004 0.000 0.244 16 G HA3 -0.285 3.677 3.960 0.004 0.000 0.244 16 G C 0.780 175.658 174.900 -0.037 0.000 1.022 16 G CA 0.226 45.307 45.100 -0.032 0.000 0.741 16 G HN 0.163 nan 8.290 nan 0.000 0.508 17 M N 0.052 119.582 119.600 -0.117 0.000 2.514 17 M HA 0.137 4.620 4.480 0.004 0.000 0.258 17 M C 0.880 177.277 176.300 0.162 0.000 1.119 17 M CA 0.228 55.421 55.300 -0.178 0.000 1.111 17 M CB -0.402 31.835 32.600 -0.605 0.000 1.390 17 M HN 0.253 nan 8.290 nan 0.000 0.475 18 D N 1.316 121.799 120.400 0.138 0.000 2.346 18 D HA 0.297 4.939 4.640 0.004 0.000 0.267 18 D C 1.161 177.575 176.300 0.191 0.000 1.320 18 D CA 1.174 55.286 54.000 0.187 0.000 0.951 18 D CB -0.012 40.855 40.800 0.112 0.000 1.079 18 D HN 0.576 nan 8.370 nan 0.000 0.509 19 G N 3.667 112.608 108.800 0.234 0.000 2.157 19 G HA2 -0.327 3.636 3.960 0.004 0.000 0.239 19 G HA3 -0.327 3.636 3.960 0.004 0.000 0.239 19 G C 0.269 175.266 174.900 0.161 0.000 0.982 19 G CA 0.045 45.235 45.100 0.151 0.000 0.650 19 G HN 0.584 nan 8.290 nan 0.000 0.527 20 Y N 2.790 123.209 120.300 0.197 0.000 2.745 20 Y HA 0.316 4.868 4.550 0.004 0.000 0.335 20 Y C 1.511 177.497 175.900 0.144 0.000 1.212 20 Y CA 0.600 58.804 58.100 0.174 0.000 1.535 20 Y CB 0.306 38.895 38.460 0.216 0.000 1.220 20 Y HN 0.360 nan 8.280 nan 0.000 0.531 21 R N 4.035 124.220 120.500 -0.525 0.000 3.516 21 R HA -0.219 4.123 4.340 0.004 0.000 0.271 21 R C 1.064 177.276 176.300 -0.147 0.000 1.098 21 R CA 0.998 56.892 56.100 -0.342 0.000 0.732 21 R CB -2.249 27.849 30.300 -0.338 0.000 1.152 21 R HN 1.447 nan 8.270 nan 0.000 0.455 22 G N -0.611 108.133 108.800 -0.093 0.000 2.179 22 G HA2 -0.329 3.634 3.960 0.004 0.000 0.260 22 G HA3 -0.329 3.634 3.960 0.004 0.000 0.260 22 G C 0.282 175.145 174.900 -0.063 0.000 0.977 22 G CA 0.294 45.357 45.100 -0.062 0.000 0.641 22 G HN 0.413 nan 8.290 nan 0.000 0.533 23 I N 2.864 123.394 120.570 -0.068 0.000 2.301 23 I HA 0.376 4.548 4.170 0.004 0.000 0.292 23 I C 1.259 177.351 176.117 -0.043 0.000 1.046 23 I CA -0.121 61.063 61.300 -0.194 0.000 1.282 23 I CB 1.245 38.910 38.000 -0.560 0.000 1.409 23 I HN 0.333 nan 8.210 nan 0.000 0.484 24 S N 5.633 121.320 115.700 -0.021 0.000 2.576 24 S HA 0.048 4.520 4.470 0.004 0.000 0.272 24 S C 1.033 175.730 174.600 0.163 0.000 1.352 24 S CA -0.663 57.587 58.200 0.083 0.000 1.021 24 S CB 1.140 64.386 63.200 0.075 0.000 0.887 24 S HN 0.614 nan 8.310 nan 0.000 0.542 25 L N 2.521 123.885 121.223 0.235 0.000 2.043 25 L HA -0.037 4.305 4.340 0.004 0.000 0.212 25 L C 2.656 179.675 176.870 0.248 0.000 1.075 25 L CA 2.500 57.517 54.840 0.295 0.000 0.752 25 L CB -1.719 40.449 42.059 0.180 0.000 0.891 25 L HN 0.968 nan 8.230 nan 0.000 0.432 26 A N -0.601 122.332 122.820 0.187 0.000 1.948 26 A HA -0.261 4.061 4.320 0.004 0.000 0.220 26 A C 2.158 179.842 177.584 0.168 0.000 1.177 26 A CA 2.032 54.191 52.037 0.203 0.000 0.636 26 A CB -0.820 18.302 19.000 0.203 0.000 0.815 26 A HN 0.670 nan 8.150 nan 0.000 0.449 27 N N -1.195 117.577 118.700 0.121 0.000 2.142 27 N HA -0.176 4.566 4.740 0.004 0.000 0.186 27 N C 1.657 177.195 175.510 0.047 0.000 1.023 27 N CA 1.491 54.604 53.050 0.105 0.000 0.852 27 N CB -0.354 38.143 38.487 0.016 0.000 0.998 27 N HN 0.789 nan 8.380 nan 0.000 0.424 28 W N 1.201 122.518 121.300 0.030 0.000 2.363 28 W HA 0.006 4.668 4.660 0.003 0.000 0.296 28 W C 2.459 179.004 176.519 0.043 0.000 1.212 28 W CA 0.114 57.452 57.345 -0.012 0.000 1.260 28 W CB -0.131 29.314 29.460 -0.025 0.000 1.131 28 W HN 0.000 nan 8.180 nan 0.000 0.530 29 M N -0.738 119.009 119.600 0.244 0.000 2.086 29 M HA -0.209 4.273 4.480 0.004 0.000 0.261 29 M C 2.231 178.486 176.300 -0.075 0.000 1.067 29 M CA 1.305 56.679 55.300 0.124 0.000 1.116 29 M CB -1.958 30.726 32.600 0.140 0.000 1.348 29 M HN 0.200 nan 8.290 nan 0.000 0.407 30 c N 0.616 119.023 118.600 -0.322 0.000 2.425 30 c HA -0.157 4.415 4.570 0.004 0.000 0.277 30 c C 2.819 176.896 174.090 -0.021 0.000 1.280 30 c CA 0.830 56.828 56.329 -0.552 0.000 1.744 30 c CB -1.268 41.047 42.510 -0.324 0.000 1.989 30 c HN 0.522 nan 8.230 nan 0.000 0.491 31 L N 2.087 123.373 121.223 0.106 0.000 1.994 31 L HA 0.060 4.403 4.340 0.004 0.000 0.208 31 L C 2.690 179.621 176.870 0.102 0.000 1.071 31 L CA 2.697 57.617 54.840 0.133 0.000 0.745 31 L CB -1.090 40.974 42.059 0.008 0.000 0.892 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 A N -0.545 122.354 122.820 0.132 0.000 1.908 32 A HA -0.281 4.041 4.320 0.004 0.000 0.218 32 A C 2.338 179.867 177.584 -0.090 0.000 1.181 32 A CA 2.096 54.144 52.037 0.019 0.000 0.627 32 A CB -0.676 18.333 19.000 0.015 0.000 0.818 32 A HN 0.487 nan 8.150 nan 0.000 0.445 33 K N -0.796 119.481 120.400 -0.204 0.000 2.002 33 K HA -0.176 4.147 4.320 0.004 0.000 0.209 33 K C 1.581 177.815 176.600 -0.610 0.000 1.048 33 K CA 1.989 57.836 56.287 -0.735 0.000 0.930 33 K CB -0.629 31.451 32.500 -0.699 0.000 0.714 33 K HN 0.628 nan 8.250 nan 0.000 0.438 34 W N 1.114 122.315 121.300 -0.165 0.000 2.467 34 W HA 0.027 4.688 4.660 0.002 0.000 0.275 34 W C 2.094 178.585 176.519 -0.047 0.000 1.239 34 W CA 0.397 57.690 57.345 -0.088 0.000 1.266 34 W CB 0.169 29.596 29.460 -0.055 0.000 1.112 34 W HN 0.123 nan 8.180 nan 0.000 0.576 35 E N -0.378 119.898 120.200 0.127 0.000 2.076 35 E HA -0.105 4.248 4.350 0.004 0.000 0.190 35 E C 1.927 178.555 176.600 0.046 0.000 0.979 35 E CA 1.803 58.272 56.400 0.115 0.000 0.807 35 E CB -0.399 29.367 29.700 0.109 0.000 0.761 35 E HN 0.323 nan 8.360 nan 0.000 0.454 36 S N -2.512 113.162 115.700 -0.042 0.000 2.817 36 S HA 0.318 4.790 4.470 0.004 0.000 0.262 36 S C 1.237 175.761 174.600 -0.127 0.000 1.051 36 S CA 0.450 58.616 58.200 -0.056 0.000 1.185 36 S CB 0.945 64.121 63.200 -0.039 0.000 1.152 36 S HN 0.231 nan 8.310 nan 0.000 0.653 37 G N 1.546 110.177 108.800 -0.282 0.000 2.221 37 G HA2 -0.328 3.634 3.960 0.004 0.000 0.265 37 G HA3 -0.328 3.634 3.960 0.004 0.000 0.265 37 G C 0.273 175.006 174.900 -0.278 0.000 1.041 37 G CA 0.087 44.937 45.100 -0.418 0.000 0.807 37 G HN 1.056 nan 8.290 nan 0.000 0.502 38 Y N -3.097 117.147 120.300 -0.094 0.000 3.929 38 Y HA -0.250 4.303 4.550 0.005 0.000 0.225 38 Y C 0.971 176.888 175.900 0.029 0.000 1.200 38 Y CA 0.390 58.451 58.100 -0.064 0.000 1.791 38 Y CB -1.741 36.720 38.460 0.002 0.000 1.561 38 Y HN 0.565 nan 8.280 nan 0.000 0.657 39 N N 1.319 120.081 118.700 0.104 0.000 2.437 39 N HA 0.181 4.923 4.740 0.004 0.000 0.259 39 N C 0.874 176.425 175.510 0.067 0.000 0.983 39 N CA 0.296 53.399 53.050 0.088 0.000 0.937 39 N CB 1.342 39.852 38.487 0.037 0.000 1.122 39 N HN 0.232 nan 8.380 nan 0.000 0.499 40 T N 1.112 115.728 114.554 0.102 0.000 3.072 40 T HA -0.108 4.244 4.350 0.004 0.000 0.266 40 T C 1.300 176.046 174.700 0.077 0.000 1.127 40 T CA 0.820 62.970 62.100 0.084 0.000 1.107 40 T CB -0.055 68.888 68.868 0.125 0.000 0.910 40 T HN 0.644 nan 8.240 nan 0.000 0.513 41 R N 1.330 121.870 120.500 0.066 0.000 2.334 41 R HA 0.622 4.964 4.340 0.004 0.000 0.216 41 R C 0.753 177.091 176.300 0.063 0.000 0.905 41 R CA 0.098 56.239 56.100 0.068 0.000 1.064 41 R CB -0.418 29.911 30.300 0.048 0.000 1.046 41 R HN 0.284 nan 8.270 nan 0.000 0.508 42 A N 1.226 124.078 122.820 0.054 0.000 2.520 42 A HA 0.391 4.713 4.320 0.004 0.000 0.245 42 A C 0.074 177.676 177.584 0.029 0.000 1.072 42 A CA 0.506 52.565 52.037 0.037 0.000 0.761 42 A CB 0.022 19.039 19.000 0.029 0.000 1.004 42 A HN 0.563 nan 8.150 nan 0.000 0.499 43 T N -0.020 114.528 114.554 -0.010 0.000 2.903 43 T HA 0.664 5.016 4.350 0.004 0.000 0.299 43 T C -0.886 173.778 174.700 -0.060 0.000 1.093 43 T CA -0.892 61.149 62.100 -0.099 0.000 1.002 43 T CB 1.520 70.299 68.868 -0.149 0.000 1.127 43 T HN 0.568 nan 8.240 nan 0.000 0.488 44 N N 0.479 119.129 118.700 -0.084 0.000 2.500 44 N HA 0.376 5.118 4.740 0.004 0.000 0.291 44 N C -1.974 173.547 175.510 0.018 0.000 1.092 44 N CA -0.628 52.418 53.050 -0.006 0.000 0.890 44 N CB 1.641 40.139 38.487 0.017 0.000 1.466 44 N HN 0.770 nan 8.380 nan 0.000 0.507 45 Y N 2.649 122.910 120.300 -0.065 0.000 2.316 45 Y HA 0.371 4.923 4.550 0.002 0.000 0.331 45 Y C -0.449 175.441 175.900 -0.017 0.000 1.083 45 Y CA -0.403 57.668 58.100 -0.049 0.000 1.206 45 Y CB 0.669 39.108 38.460 -0.036 0.000 1.195 45 Y HN 0.448 nan 8.280 nan 0.000 0.497 46 N N 5.812 124.092 118.700 -0.699 0.000 2.609 46 N HA 0.207 4.950 4.740 0.004 0.000 0.234 46 N C 0.325 175.309 175.510 -0.878 0.000 1.001 46 N CA 0.203 52.927 53.050 -0.544 0.000 0.926 46 N CB 1.724 40.043 38.487 -0.279 0.000 1.130 46 N HN 0.881 nan 8.380 nan 0.000 0.510 47 A N 2.023 124.442 122.820 -0.670 0.000 1.972 47 A HA -0.069 4.253 4.320 0.004 0.000 0.219 47 A C 2.057 179.528 177.584 -0.188 0.000 1.169 47 A CA 1.885 53.700 52.037 -0.370 0.000 0.635 47 A CB -0.593 18.398 19.000 -0.015 0.000 0.810 47 A HN 0.601 nan 8.150 nan 0.000 0.446 48 G N 0.619 109.322 108.800 -0.163 0.000 2.459 48 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 48 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 48 G C 1.121 175.970 174.900 -0.086 0.000 1.183 48 G CA 1.381 46.427 45.100 -0.090 0.000 0.776 48 G HN 0.693 nan 8.290 nan 0.000 0.552 49 D N -1.032 119.296 120.400 -0.119 0.000 2.395 49 D HA 0.056 4.698 4.640 0.004 0.000 0.213 49 D C 0.977 177.220 176.300 -0.094 0.000 1.110 49 D CA -0.407 53.539 54.000 -0.089 0.000 0.835 49 D CB -0.218 40.536 40.800 -0.076 0.000 0.965 49 D HN 0.340 nan 8.370 nan 0.000 0.505 50 R N -0.156 120.257 120.500 -0.145 0.000 3.770 50 R HA -0.149 4.194 4.340 0.004 0.000 0.305 50 R C -0.021 176.290 176.300 0.018 0.000 1.184 50 R CA 0.940 57.018 56.100 -0.036 0.000 0.823 50 R CB -2.763 27.591 30.300 0.090 0.000 1.285 50 R HN 0.500 nan 8.270 nan 0.000 0.499 51 S N -1.118 114.516 115.700 -0.109 0.000 2.745 51 S HA 0.744 5.216 4.470 0.004 0.000 0.292 51 S C 0.117 174.726 174.600 0.015 0.000 1.133 51 S CA -0.575 57.620 58.200 -0.009 0.000 0.998 51 S CB 2.686 65.856 63.200 -0.051 0.000 1.087 51 S HN 0.096 nan 8.310 nan 0.000 0.551 52 T N 1.434 116.048 114.554 0.100 0.000 2.916 52 T HA 0.463 4.815 4.350 0.004 0.000 0.298 52 T C -1.766 172.907 174.700 -0.045 0.000 1.031 52 T CA -0.744 61.349 62.100 -0.011 0.000 0.993 52 T CB 1.380 70.173 68.868 -0.126 0.000 1.045 52 T HN 0.629 nan 8.240 nan 0.000 0.454 53 D N 1.922 122.263 120.400 -0.099 0.000 2.198 53 D HA 0.368 5.010 4.640 0.004 0.000 0.245 53 D C -0.829 175.412 176.300 -0.098 0.000 1.079 53 D CA -0.036 53.997 54.000 0.056 0.000 0.854 53 D CB 1.319 42.186 40.800 0.111 0.000 1.148 53 D HN 0.443 nan 8.370 nan 0.000 0.456 54 Y N 0.230 120.635 120.300 0.175 0.000 2.429 54 Y HA 0.478 5.031 4.550 0.005 0.000 0.342 54 Y C 1.225 177.212 175.900 0.144 0.000 1.004 54 Y CA -0.319 57.868 58.100 0.145 0.000 1.075 54 Y CB 2.133 40.673 38.460 0.134 0.000 1.214 54 Y HN 0.653 nan 8.280 nan 0.000 0.455 55 G N 1.937 110.889 108.800 0.253 0.000 2.698 55 G HA2 -0.325 3.637 3.960 0.004 0.000 0.233 55 G HA3 -0.325 3.637 3.960 0.004 0.000 0.233 55 G C 0.700 175.635 174.900 0.058 0.000 1.352 55 G CA 0.082 45.274 45.100 0.152 0.000 0.879 55 G HN 0.876 nan 8.290 nan 0.000 0.567 56 I N -0.603 119.924 120.570 -0.071 0.000 2.335 56 I HA -0.023 4.149 4.170 0.004 0.000 0.251 56 I C 1.994 177.873 176.117 -0.396 0.000 1.129 56 I CA 1.905 63.032 61.300 -0.288 0.000 1.402 56 I CB -0.145 37.560 38.000 -0.491 0.000 1.069 56 I HN 0.397 nan 8.210 nan 0.000 0.424 57 F N 0.050 120.032 119.950 0.053 0.000 2.678 57 F HA 0.209 4.739 4.527 0.005 0.000 0.305 57 F C 0.610 176.538 175.800 0.213 0.000 1.090 57 F CA -0.448 57.565 58.000 0.022 0.000 1.272 57 F CB 0.269 39.267 39.000 -0.004 0.000 1.060 57 F HN -0.059 nan 8.300 nan 0.000 0.576 58 Q N 1.286 121.288 119.800 0.337 0.000 2.452 58 Q HA -0.203 4.139 4.340 0.004 0.000 0.318 58 Q C -0.285 175.988 176.000 0.454 0.000 1.386 58 Q CA 0.627 56.633 55.803 0.339 0.000 0.872 58 Q CB -1.876 27.031 28.738 0.283 0.000 1.151 58 Q HN 0.523 nan 8.270 nan 0.000 0.417 59 I N 1.197 122.043 120.570 0.460 0.000 2.471 59 I HA 0.043 4.216 4.170 0.004 0.000 0.286 59 I C 1.312 177.692 176.117 0.440 0.000 1.079 59 I CA 0.075 61.621 61.300 0.410 0.000 1.398 59 I CB 0.489 38.687 38.000 0.330 0.000 1.403 59 I HN 0.156 nan 8.210 nan 0.000 0.530 60 N N 4.076 123.055 118.700 0.465 0.000 2.520 60 N HA -0.006 4.736 4.740 0.004 0.000 0.273 60 N C 1.053 176.794 175.510 0.384 0.000 1.155 60 N CA -0.058 53.239 53.050 0.412 0.000 0.967 60 N CB 1.216 39.915 38.487 0.353 0.000 1.092 60 N HN 0.714 nan 8.380 nan 0.000 0.457 61 S N 3.476 119.353 115.700 0.296 0.000 2.481 61 S HA -0.119 4.354 4.470 0.004 0.000 0.231 61 S C 1.745 176.325 174.600 -0.032 0.000 0.996 61 S CA 0.411 58.725 58.200 0.190 0.000 0.942 61 S CB -0.034 63.340 63.200 0.291 0.000 0.768 61 S HN 0.716 nan 8.310 nan 0.000 0.520 62 R N 0.090 120.475 120.500 -0.192 0.000 2.115 62 R HA -0.047 4.296 4.340 0.004 0.000 0.230 62 R C 1.070 176.885 176.300 -0.808 0.000 1.111 62 R CA 1.648 57.408 56.100 -0.567 0.000 0.976 62 R CB -0.153 29.625 30.300 -0.869 0.000 0.870 62 R HN 0.649 nan 8.270 nan 0.000 0.445 63 Y N -3.821 116.282 120.300 -0.329 0.000 2.512 63 Y HA 0.166 4.718 4.550 0.004 0.000 0.268 63 Y C 1.164 176.611 175.900 -0.756 0.000 1.102 63 Y CA -0.631 57.051 58.100 -0.697 0.000 1.261 63 Y CB 0.078 37.824 38.460 -1.191 0.000 1.250 63 Y HN 0.002 nan 8.280 nan 0.000 0.506 64 W N 0.218 121.581 121.300 0.104 0.000 2.683 64 W HA 0.269 4.931 4.660 0.003 0.000 0.267 64 W C 0.580 177.095 176.519 -0.006 0.000 1.243 64 W CA 0.033 57.405 57.345 0.045 0.000 1.380 64 W CB 0.199 29.702 29.460 0.073 0.000 1.063 64 W HN 0.010 nan 8.180 nan 0.000 0.599 65 c N -0.676 118.027 118.600 0.172 0.000 3.171 65 c HA 0.666 5.239 4.570 0.004 0.000 0.308 65 c C -0.654 173.429 174.090 -0.012 0.000 1.334 65 c CA -1.368 54.994 56.329 0.056 0.000 1.473 65 c CB 0.996 43.521 42.510 0.026 0.000 1.866 65 c HN 0.156 nan 8.230 nan 0.000 0.465 66 N N 0.770 119.444 118.700 -0.045 0.000 2.419 66 N HA 0.504 5.247 4.740 0.004 0.000 0.277 66 N C -0.001 175.469 175.510 -0.066 0.000 1.006 66 N CA -0.093 52.930 53.050 -0.045 0.000 0.923 66 N CB 1.133 39.601 38.487 -0.032 0.000 1.140 66 N HN 0.866 nan 8.380 nan 0.000 0.488 67 D N 1.894 122.276 120.400 -0.031 0.000 2.500 67 D HA 0.191 4.834 4.640 0.004 0.000 0.217 67 D C 1.123 177.436 176.300 0.021 0.000 1.159 67 D CA 0.220 54.214 54.000 -0.011 0.000 0.828 67 D CB -0.371 40.471 40.800 0.069 0.000 1.039 67 D HN 0.682 nan 8.370 nan 0.000 0.512 68 G N 1.950 110.757 108.800 0.010 0.000 2.196 68 G HA2 -0.416 3.547 3.960 0.004 0.000 0.268 68 G HA3 -0.416 3.547 3.960 0.004 0.000 0.268 68 G C 0.834 175.748 174.900 0.022 0.000 0.975 68 G CA 1.024 46.131 45.100 0.011 0.000 0.648 68 G HN 0.642 nan 8.290 nan 0.000 0.538 69 K N -0.737 119.689 120.400 0.043 0.000 2.469 69 K HA 0.385 4.707 4.320 0.004 0.000 0.204 69 K C -0.074 176.564 176.600 0.064 0.000 1.047 69 K CA 0.167 56.485 56.287 0.051 0.000 1.072 69 K CB 0.584 33.120 32.500 0.059 0.000 0.863 69 K HN 0.153 nan 8.250 nan 0.000 0.530 70 T N 3.746 118.327 114.554 0.046 0.000 2.770 70 T HA 0.311 4.663 4.350 0.004 0.000 0.297 70 T C -2.696 171.995 174.700 -0.014 0.000 0.997 70 T CA -1.667 60.448 62.100 0.025 0.000 0.949 70 T CB 1.390 70.262 68.868 0.007 0.000 0.941 70 T HN 0.008 nan 8.240 nan 0.000 0.457 71 P HA 0.209 nan 4.420 nan 0.000 0.261 71 P C 1.098 178.367 177.300 -0.051 0.000 1.183 71 P CA 0.607 63.692 63.100 -0.024 0.000 0.761 71 P CB 0.192 31.884 31.700 -0.014 0.000 0.785 72 G N 2.043 110.814 108.800 -0.047 0.000 2.233 72 G HA2 -0.174 3.789 3.960 0.004 0.000 0.270 72 G HA3 -0.174 3.789 3.960 0.004 0.000 0.270 72 G C 0.512 175.354 174.900 -0.095 0.000 1.011 72 G CA 0.126 45.191 45.100 -0.059 0.000 0.762 72 G HN 0.862 nan 8.290 nan 0.000 0.511 73 A N -1.244 121.509 122.820 -0.112 0.000 2.313 73 A HA 0.881 5.204 4.320 0.004 0.000 0.261 73 A C 0.901 178.405 177.584 -0.134 0.000 1.090 73 A CA 0.331 52.266 52.037 -0.170 0.000 0.807 73 A CB 1.024 19.930 19.000 -0.157 0.000 1.055 73 A HN 1.779 nan 8.150 nan 0.000 0.492 74 V N -1.486 118.328 119.914 -0.168 0.000 3.240 74 V HA 0.773 4.895 4.120 0.004 0.000 0.306 74 V C -0.249 175.754 176.094 -0.152 0.000 1.227 74 V CA -0.745 61.473 62.300 -0.137 0.000 1.047 74 V CB 1.871 33.618 31.823 -0.127 0.000 1.203 74 V HN 0.838 nan 8.190 nan 0.000 0.471 75 N N -0.549 118.046 118.700 -0.175 0.000 2.716 75 N HA 0.481 5.223 4.740 0.004 0.000 0.245 75 N C 0.412 175.711 175.510 -0.352 0.000 1.495 75 N CA 0.265 53.204 53.050 -0.186 0.000 0.759 75 N CB 0.983 39.383 38.487 -0.145 0.000 1.261 75 N HN 1.012 nan 8.380 nan 0.000 0.515 76 A N -0.010 122.671 122.820 -0.231 0.000 2.019 76 A HA -0.095 4.228 4.320 0.004 0.000 0.219 76 A C 1.876 179.436 177.584 -0.040 0.000 1.164 76 A CA 1.269 53.208 52.037 -0.163 0.000 0.644 76 A CB -0.445 18.516 19.000 -0.064 0.000 0.805 76 A HN 0.635 nan 8.150 nan 0.000 0.449 77 c N -2.052 116.603 118.600 0.091 0.000 2.618 77 c HA 0.223 4.795 4.570 0.004 0.000 0.264 77 c C 0.652 174.826 174.090 0.139 0.000 1.334 77 c CA 0.155 56.578 56.329 0.158 0.000 1.731 77 c CB -1.835 40.790 42.510 0.191 0.000 1.852 77 c HN 0.803 nan 8.230 nan 0.000 0.566 78 H N -0.776 118.347 119.070 0.089 0.000 2.748 78 H HA -0.133 4.426 4.556 0.004 0.000 0.322 78 H C -0.502 174.850 175.328 0.040 0.000 1.208 78 H CA 0.518 56.597 56.048 0.051 0.000 1.151 78 H CB -1.697 28.091 29.762 0.042 0.000 1.505 78 H HN 0.461 nan 8.280 nan 0.000 0.429 79 L N -0.520 120.751 121.223 0.080 0.000 2.415 79 L HA 0.465 4.808 4.340 0.004 0.000 0.256 79 L C 0.285 177.158 176.870 0.006 0.000 1.010 79 L CA -1.002 53.869 54.840 0.051 0.000 0.826 79 L CB 2.165 44.254 42.059 0.051 0.000 1.405 79 L HN 0.219 nan 8.230 nan 0.000 0.410 80 S N -0.457 115.234 115.700 -0.014 0.000 2.565 80 S HA 0.087 4.560 4.470 0.004 0.000 0.276 80 S C 1.070 175.599 174.600 -0.117 0.000 1.326 80 S CA -0.645 57.522 58.200 -0.056 0.000 1.045 80 S CB 1.035 64.209 63.200 -0.043 0.000 0.918 80 S HN 0.707 nan 8.310 nan 0.000 0.505 81 c N 3.501 121.956 118.600 -0.242 0.000 2.409 81 c HA -0.028 4.544 4.570 0.004 0.000 0.284 81 c C 3.028 176.877 174.090 -0.402 0.000 1.354 81 c CA 1.046 57.070 56.329 -0.507 0.000 1.787 81 c CB -1.950 39.856 42.510 -1.175 0.000 1.900 81 c HN 1.007 nan 8.230 nan 0.000 0.520 82 S N 1.052 116.622 115.700 -0.216 0.000 2.400 82 S HA -0.150 4.322 4.470 0.004 0.000 0.232 82 S C 2.018 176.599 174.600 -0.032 0.000 1.025 82 S CA 1.515 59.664 58.200 -0.084 0.000 0.993 82 S CB -0.246 62.930 63.200 -0.040 0.000 0.808 82 S HN 0.652 nan 8.310 nan 0.000 0.478 83 A N 0.937 123.737 122.820 -0.033 0.000 2.070 83 A HA 0.133 4.456 4.320 0.004 0.000 0.220 83 A C 1.887 179.489 177.584 0.029 0.000 1.159 83 A CA 1.019 53.059 52.037 0.004 0.000 0.656 83 A CB -0.533 18.473 19.000 0.009 0.000 0.800 83 A HN 0.611 nan 8.150 nan 0.000 0.453 84 L N -0.915 120.324 121.223 0.026 0.000 2.612 84 L HA 0.173 4.516 4.340 0.004 0.000 0.230 84 L C 0.852 177.798 176.870 0.127 0.000 1.140 84 L CA 0.104 54.999 54.840 0.092 0.000 0.896 84 L CB -0.071 42.068 42.059 0.132 0.000 1.065 84 L HN 0.325 nan 8.230 nan 0.000 0.447 85 L N -1.023 120.261 121.223 0.101 0.000 2.959 85 L HA 0.231 4.573 4.340 0.004 0.000 0.259 85 L C 0.447 177.362 176.870 0.076 0.000 1.185 85 L CA -0.147 54.762 54.840 0.114 0.000 0.998 85 L CB 0.312 42.455 42.059 0.139 0.000 1.337 85 L HN 0.245 nan 8.230 nan 0.000 0.555 86 Q N 0.302 120.140 119.800 0.063 0.000 2.340 86 Q HA 0.014 4.357 4.340 0.004 0.000 0.249 86 Q C 0.197 176.232 176.000 0.058 0.000 0.957 86 Q CA -0.347 55.485 55.803 0.049 0.000 0.882 86 Q CB 1.457 30.220 28.738 0.042 0.000 1.235 86 Q HN 0.039 nan 8.270 nan 0.000 0.439 87 D N 0.491 120.912 120.400 0.036 0.000 2.178 87 D HA -0.119 4.523 4.640 0.004 0.000 0.202 87 D C 0.240 176.584 176.300 0.073 0.000 0.974 87 D CA 0.999 55.013 54.000 0.023 0.000 0.841 87 D CB 0.088 40.867 40.800 -0.036 0.000 0.953 87 D HN 0.383 nan 8.370 nan 0.000 0.478 88 N N 1.081 119.817 118.700 0.061 0.000 2.430 88 N HA 0.020 4.763 4.740 0.004 0.000 0.265 88 N C 0.849 176.411 175.510 0.086 0.000 1.100 88 N CA -0.104 52.994 53.050 0.080 0.000 0.961 88 N CB 0.878 39.391 38.487 0.042 0.000 1.075 88 N HN 0.123 nan 8.380 nan 0.000 0.478 89 I N 1.545 122.177 120.570 0.104 0.000 3.810 89 I HA 0.199 4.371 4.170 0.004 0.000 0.322 89 I C 1.555 177.679 176.117 0.013 0.000 1.288 89 I CA -0.260 61.067 61.300 0.045 0.000 1.143 89 I CB 0.065 38.046 38.000 -0.030 0.000 1.012 89 I HN 0.348 nan 8.210 nan 0.000 0.423 90 A N 1.895 124.720 122.820 0.009 0.000 1.908 90 A HA -0.220 4.103 4.320 0.004 0.000 0.218 90 A C 1.926 179.500 177.584 -0.017 0.000 1.181 90 A CA 2.268 54.294 52.037 -0.018 0.000 0.627 90 A CB -0.590 18.402 19.000 -0.012 0.000 0.818 90 A HN 0.499 nan 8.150 nan 0.000 0.445 91 D N -0.115 120.290 120.400 0.009 0.000 2.117 91 D HA -0.023 4.620 4.640 0.004 0.000 0.198 91 D C 2.253 178.572 176.300 0.032 0.000 0.982 91 D CA 1.470 55.480 54.000 0.017 0.000 0.828 91 D CB -0.466 40.351 40.800 0.028 0.000 0.967 91 D HN 0.428 nan 8.370 nan 0.000 0.464 92 A N 0.666 123.524 122.820 0.064 0.000 1.933 92 A HA -0.128 4.194 4.320 0.004 0.000 0.218 92 A C 2.528 180.181 177.584 0.114 0.000 1.175 92 A CA 1.080 53.201 52.037 0.139 0.000 0.628 92 A CB -0.685 18.422 19.000 0.178 0.000 0.814 92 A HN 0.142 nan 8.150 nan 0.000 0.444 93 V N -0.257 119.673 119.914 0.026 0.000 2.358 93 V HA -0.223 3.899 4.120 0.004 0.000 0.246 93 V C 3.056 178.988 176.094 -0.270 0.000 1.047 93 V CA 1.841 64.040 62.300 -0.169 0.000 1.035 93 V CB -1.108 30.596 31.823 -0.199 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.246 121.478 122.820 -0.160 0.000 1.908 94 A HA -0.301 4.021 4.320 0.004 0.000 0.218 94 A C 2.405 179.916 177.584 -0.121 0.000 1.181 94 A CA 2.188 54.137 52.037 -0.146 0.000 0.627 94 A CB -1.174 17.787 19.000 -0.065 0.000 0.818 94 A HN 0.605 nan 8.150 nan 0.000 0.445 95 c N -0.928 117.631 118.600 -0.068 0.000 2.457 95 c HA 0.199 4.771 4.570 0.004 0.000 0.278 95 c C 3.164 177.169 174.090 -0.142 0.000 1.309 95 c CA 0.973 57.276 56.329 -0.043 0.000 1.735 95 c CB -1.279 41.253 42.510 0.037 0.000 1.992 95 c HN 0.668 nan 8.230 nan 0.000 0.493 96 A N 0.183 122.888 122.820 -0.193 0.000 1.972 96 A HA -0.152 4.170 4.320 0.004 0.000 0.219 96 A C 2.202 179.698 177.584 -0.146 0.000 1.169 96 A CA 1.665 53.573 52.037 -0.214 0.000 0.635 96 A CB -0.520 18.005 19.000 -0.791 0.000 0.810 96 A HN 0.749 nan 8.150 nan 0.000 0.446 97 K N -0.867 119.342 120.400 -0.318 0.000 2.057 97 K HA -0.157 4.165 4.320 0.004 0.000 0.206 97 K C 2.327 178.923 176.600 -0.006 0.000 1.050 97 K CA 1.452 57.557 56.287 -0.302 0.000 0.935 97 K CB -0.133 31.932 32.500 -0.725 0.000 0.715 97 K HN 0.326 nan 8.250 nan 0.000 0.439 98 R N 1.378 121.843 120.500 -0.058 0.000 2.081 98 R HA -0.107 4.235 4.340 0.004 0.000 0.235 98 R C 1.873 178.127 176.300 -0.077 0.000 1.131 98 R CA 1.429 57.538 56.100 0.015 0.000 0.960 98 R CB -0.846 29.491 30.300 0.062 0.000 0.856 98 R HN -0.029 nan 8.270 nan 0.000 0.436 99 V N 0.723 120.413 119.914 -0.372 0.000 2.332 99 V HA -0.240 3.883 4.120 0.004 0.000 0.248 99 V C 2.246 178.177 176.094 -0.272 0.000 1.055 99 V CA 1.901 63.750 62.300 -0.750 0.000 1.038 99 V CB -0.671 30.497 31.823 -1.092 0.000 0.651 99 V HN 0.471 nan 8.190 nan 0.000 0.450 100 V N -1.253 118.650 119.914 -0.019 0.000 3.380 100 V HA 0.086 4.208 4.120 0.004 0.000 0.268 100 V C 1.710 177.850 176.094 0.077 0.000 1.168 100 V CA 1.051 63.392 62.300 0.068 0.000 1.156 100 V CB -0.901 31.044 31.823 0.204 0.000 0.785 100 V HN 0.453 nan 8.190 nan 0.000 0.487 101 R N 0.897 121.458 120.500 0.102 0.000 4.031 101 R HA 0.305 4.647 4.340 0.004 0.000 0.269 101 R C -0.764 175.581 176.300 0.074 0.000 1.668 101 R CA -0.065 56.093 56.100 0.097 0.000 1.432 101 R CB -0.403 29.982 30.300 0.141 0.000 1.374 101 R HN 0.567 nan 8.270 nan 0.000 0.681 102 D N -1.247 119.180 120.400 0.045 0.000 2.579 102 D HA 0.233 4.875 4.640 0.004 0.000 0.257 102 D C -1.598 174.704 176.300 0.002 0.000 1.176 102 D CA -1.524 52.503 54.000 0.044 0.000 0.914 102 D CB 2.095 42.952 40.800 0.096 0.000 1.431 102 D HN -0.106 nan 8.370 nan 0.000 0.454 103 P HA -0.223 nan 4.420 nan 0.000 0.218 103 P C 0.681 177.961 177.300 -0.033 0.000 1.152 103 P CA 1.590 64.678 63.100 -0.021 0.000 0.857 103 P CB 0.465 32.151 31.700 -0.023 0.000 0.787 104 Q N -1.247 118.527 119.800 -0.043 0.000 2.302 104 Q HA 0.213 4.555 4.340 0.004 0.000 0.202 104 Q C 1.445 177.390 176.000 -0.091 0.000 0.936 104 Q CA 0.575 56.344 55.803 -0.056 0.000 0.886 104 Q CB -0.041 28.663 28.738 -0.056 0.000 0.986 104 Q HN 0.312 nan 8.270 nan 0.000 0.487 105 G N 1.526 110.268 108.800 -0.097 0.000 2.528 105 G HA2 -0.359 3.603 3.960 0.004 0.000 0.262 105 G HA3 -0.359 3.603 3.960 0.004 0.000 0.262 105 G C 0.440 175.228 174.900 -0.186 0.000 1.200 105 G CA 0.038 45.059 45.100 -0.133 0.000 0.951 105 G HN 0.285 nan 8.290 nan 0.000 0.566 106 I N 1.817 122.162 120.570 -0.374 0.000 2.700 106 I HA 0.050 4.223 4.170 0.004 0.000 0.261 106 I C 2.572 178.426 176.117 -0.438 0.000 1.219 106 I CA 1.701 62.658 61.300 -0.573 0.000 1.463 106 I CB -0.259 36.983 38.000 -1.264 0.000 1.092 106 I HN 0.482 nan 8.210 nan 0.000 0.452 107 R N 0.108 120.424 120.500 -0.306 0.000 2.285 107 R HA 0.022 4.365 4.340 0.004 0.000 0.213 107 R C 2.253 178.592 176.300 0.065 0.000 1.068 107 R CA 0.765 56.868 56.100 0.005 0.000 1.004 107 R CB -0.389 29.936 30.300 0.041 0.000 0.873 107 R HN 0.433 nan 8.270 nan 0.000 0.467 108 A N 0.753 123.545 122.820 -0.047 0.000 1.986 108 A HA -0.146 4.177 4.320 0.004 0.000 0.220 108 A C 0.383 177.887 177.584 -0.133 0.000 1.171 108 A CA 0.741 52.669 52.037 -0.181 0.000 0.640 108 A CB -0.225 18.488 19.000 -0.478 0.000 0.811 108 A HN 0.303 nan 8.150 nan 0.000 0.451 109 W N 0.169 121.493 121.300 0.040 0.000 2.342 109 W HA 0.375 5.037 4.660 0.003 0.000 0.310 109 W C 0.707 177.324 176.519 0.162 0.000 1.128 109 W CA -0.791 56.621 57.345 0.112 0.000 1.322 109 W CB 1.047 30.586 29.460 0.132 0.000 1.251 109 W HN 0.001 nan 8.180 nan 0.000 0.439 110 V N 3.808 123.905 119.914 0.305 0.000 2.392 110 V HA -0.343 3.780 4.120 0.004 0.000 0.249 110 V C 2.321 178.534 176.094 0.199 0.000 1.059 110 V CA 2.537 64.963 62.300 0.210 0.000 1.051 110 V CB -1.070 30.834 31.823 0.136 0.000 0.658 110 V HN 0.723 nan 8.190 nan 0.000 0.455 111 A N -0.893 122.074 122.820 0.245 0.000 1.940 111 A HA -0.289 4.034 4.320 0.004 0.000 0.219 111 A C 1.943 179.592 177.584 0.109 0.000 1.176 111 A CA 1.973 54.106 52.037 0.160 0.000 0.631 111 A CB -0.856 18.280 19.000 0.227 0.000 0.814 111 A HN 0.763 nan 8.150 nan 0.000 0.446 112 W N 0.631 121.969 121.300 0.064 0.000 2.381 112 W HA -0.161 4.502 4.660 0.004 0.000 0.301 112 W C 2.266 178.764 176.519 -0.036 0.000 1.205 112 W CA 1.884 59.227 57.345 -0.002 0.000 1.285 112 W CB -0.146 29.326 29.460 0.021 0.000 1.133 112 W HN 0.252 nan 8.180 nan 0.000 0.521 113 R N 0.309 120.887 120.500 0.129 0.000 2.083 113 R HA -0.200 4.142 4.340 0.004 0.000 0.237 113 R C 2.023 178.183 176.300 -0.233 0.000 1.137 113 R CA 2.073 58.127 56.100 -0.075 0.000 0.951 113 R CB -0.805 29.560 30.300 0.110 0.000 0.851 113 R HN 0.199 nan 8.270 nan 0.000 0.434 114 N N 0.290 118.886 118.700 -0.174 0.000 2.080 114 N HA -0.118 4.625 4.740 0.004 0.000 0.189 114 N C 1.308 176.592 175.510 -0.375 0.000 1.036 114 N CA 1.297 54.208 53.050 -0.231 0.000 0.846 114 N CB -0.069 38.306 38.487 -0.186 0.000 1.015 114 N HN 0.239 nan 8.380 nan 0.000 0.423 115 R N -0.717 119.478 120.500 -0.509 0.000 2.397 115 R HA 0.355 4.697 4.340 0.004 0.000 0.241 115 R C 0.807 176.778 176.300 -0.548 0.000 0.914 115 R CA 0.093 55.763 56.100 -0.717 0.000 1.071 115 R CB -0.322 29.046 30.300 -1.554 0.000 1.116 115 R HN 0.267 nan 8.270 nan 0.000 0.524 116 c N -0.134 118.100 118.600 -0.611 0.000 3.054 116 c HA 0.174 4.746 4.570 0.004 0.000 0.527 116 c C 1.137 174.716 174.090 -0.851 0.000 1.347 116 c CA -0.357 55.583 56.329 -0.649 0.000 2.453 116 c CB 0.155 42.201 42.510 -0.772 0.000 3.406 116 c HN 0.432 nan 8.230 nan 0.000 0.562 117 Q N 2.202 121.230 119.800 -1.286 0.000 2.300 117 Q HA 0.050 4.393 4.340 0.004 0.000 0.280 117 Q C -0.176 175.543 176.000 -0.468 0.000 1.033 117 Q CA 0.842 55.993 55.803 -1.087 0.000 0.903 117 Q CB -0.143 28.001 28.738 -0.989 0.000 1.195 117 Q HN 0.627 nan 8.270 nan 0.000 0.386 118 N N 2.302 120.839 118.700 -0.273 0.000 2.727 118 N HA -0.252 4.490 4.740 0.004 0.000 0.249 118 N C -1.234 174.199 175.510 -0.129 0.000 1.048 118 N CA 0.833 53.798 53.050 -0.142 0.000 0.714 118 N CB -0.384 38.037 38.487 -0.109 0.000 0.959 118 N HN 0.569 nan 8.380 nan 0.000 0.544 119 R N -0.498 119.925 120.500 -0.128 0.000 2.831 119 R HA 0.369 4.711 4.340 0.004 0.000 0.266 119 R C -0.743 175.547 176.300 -0.018 0.000 1.051 119 R CA -0.948 55.105 56.100 -0.078 0.000 0.943 119 R CB 0.856 31.092 30.300 -0.106 0.000 1.228 119 R HN 0.074 nan 8.270 nan 0.000 0.467 120 N N 0.424 119.136 118.700 0.020 0.000 2.430 120 N HA 0.091 4.833 4.740 0.004 0.000 0.265 120 N C 0.548 176.142 175.510 0.139 0.000 1.100 120 N CA -0.224 52.859 53.050 0.056 0.000 0.961 120 N CB 1.167 39.672 38.487 0.031 0.000 1.075 120 N HN 0.463 nan 8.380 nan 0.000 0.478 121 V N 1.471 121.496 119.914 0.184 0.000 3.645 121 V HA 0.271 4.393 4.120 0.004 0.000 0.275 121 V C 1.775 178.070 176.094 0.335 0.000 1.356 121 V CA 0.152 62.678 62.300 0.377 0.000 1.051 121 V CB -0.263 31.734 31.823 0.289 0.000 0.828 121 V HN 0.548 nan 8.190 nan 0.000 0.441 122 R N 1.808 122.410 120.500 0.170 0.000 2.159 122 R HA -0.206 4.136 4.340 0.004 0.000 0.237 122 R C 2.419 178.771 176.300 0.085 0.000 1.131 122 R CA 2.138 58.311 56.100 0.122 0.000 0.982 122 R CB -0.362 29.981 30.300 0.073 0.000 0.868 122 R HN 0.892 nan 8.270 nan 0.000 0.453 123 Q N -0.648 119.158 119.800 0.010 0.000 2.234 123 Q HA -0.205 4.137 4.340 0.004 0.000 0.206 123 Q C 1.078 176.988 176.000 -0.149 0.000 0.980 123 Q CA 1.614 57.347 55.803 -0.116 0.000 0.869 123 Q CB -0.465 28.128 28.738 -0.243 0.000 0.912 123 Q HN 0.426 nan 8.270 nan 0.000 0.436 124 Y N 1.123 121.477 120.300 0.089 0.000 2.439 124 Y HA -0.053 4.498 4.550 0.003 0.000 0.292 124 Y C 2.141 178.083 175.900 0.070 0.000 1.130 124 Y CA 1.046 59.208 58.100 0.103 0.000 1.254 124 Y CB 0.359 38.906 38.460 0.146 0.000 1.000 124 Y HN 0.214 nan 8.280 nan 0.000 0.554 125 V N -3.470 116.550 119.914 0.178 0.000 3.528 125 V HA 0.176 4.298 4.120 0.004 0.000 0.294 125 V C 0.588 176.721 176.094 0.066 0.000 1.404 125 V CA -0.359 62.009 62.300 0.113 0.000 1.065 125 V CB -0.093 31.798 31.823 0.114 0.000 0.904 125 V HN -0.017 nan 8.190 nan 0.000 0.435 126 Q N 2.199 122.028 119.800 0.048 0.000 2.263 126 Q HA 0.286 4.628 4.340 0.004 0.000 0.289 126 Q C 1.424 177.436 176.000 0.020 0.000 1.061 126 Q CA 1.592 57.410 55.803 0.025 0.000 0.927 126 Q CB 0.535 29.276 28.738 0.005 0.000 1.154 126 Q HN 1.096 nan 8.270 nan 0.000 0.378 127 G N 3.089 111.900 108.800 0.018 0.000 2.168 127 G HA2 -0.313 3.650 3.960 0.004 0.000 0.263 127 G HA3 -0.313 3.650 3.960 0.004 0.000 0.263 127 G C 0.765 175.675 174.900 0.015 0.000 0.977 127 G CA 0.328 45.436 45.100 0.014 0.000 0.659 127 G HN 0.693 nan 8.290 nan 0.000 0.533 128 c N 0.276 118.888 118.600 0.020 0.000 2.696 128 c HA 0.542 5.115 4.570 0.004 0.000 0.264 128 c C 2.294 176.393 174.090 0.016 0.000 1.288 128 c CA 0.534 56.873 56.329 0.017 0.000 1.717 128 c CB -0.887 41.635 42.510 0.019 0.000 1.893 128 c HN 2.070 nan 8.230 nan 0.000 0.577 129 G N 1.364 110.175 108.800 0.018 0.000 2.198 129 G HA2 -0.150 3.813 3.960 0.004 0.000 0.257 129 G HA3 -0.150 3.813 3.960 0.004 0.000 0.257 129 G C 0.006 174.917 174.900 0.020 0.000 1.042 129 G CA 0.589 45.699 45.100 0.017 0.000 0.791 129 G HN 0.928 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556