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 1lmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYDRcELAR ALKASGMDGY AGNSLPNWVc LSKWESSYNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS RYWcDDGRTP GAKNVcGIRc SQLLTDDLTV AIRcAKRVVL DATA SEQUENCE DPNGIGAWVA WRLHcQNQDL RSYVAGcGV 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 0.000 176.619 176.600 0.032 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 2 V N 4.726 124.631 119.914 -0.015 0.000 2.318 2 V HA 0.319 4.439 4.120 -0.001 0.000 0.271 2 V C -0.654 175.446 176.094 0.010 0.000 1.030 2 V CA -0.606 61.730 62.300 0.060 0.000 0.844 2 V CB -0.018 31.834 31.823 0.048 0.000 1.015 2 V HN 0.564 nan 8.190 nan 0.000 0.460 3 Y N 2.410 122.702 120.300 -0.014 0.000 2.397 3 Y HA 0.219 4.768 4.550 -0.001 0.000 0.335 3 Y C 0.815 176.601 175.900 -0.189 0.000 1.213 3 Y CA -0.294 57.751 58.100 -0.092 0.000 1.391 3 Y CB 0.512 38.902 38.460 -0.117 0.000 1.293 3 Y HN 0.756 nan 8.280 nan 0.000 0.557 4 D N 1.318 121.670 120.400 -0.080 0.000 2.345 4 D HA 0.122 4.762 4.640 -0.001 0.000 0.247 4 D C 1.325 177.436 176.300 -0.316 0.000 1.108 4 D CA -0.352 53.549 54.000 -0.165 0.000 0.894 4 D CB 0.880 41.619 40.800 -0.101 0.000 1.203 4 D HN 0.558 nan 8.370 nan 0.000 0.430 5 R N 2.482 122.715 120.500 -0.444 0.000 2.096 5 R HA -0.188 4.152 4.340 -0.001 0.000 0.240 5 R C 1.520 177.706 176.300 -0.190 0.000 1.139 5 R CA 1.986 57.800 56.100 -0.477 0.000 0.952 5 R CB -0.621 29.541 30.300 -0.230 0.000 0.854 5 R HN 0.675 nan 8.270 nan 0.000 0.436 6 c N 0.411 118.951 118.600 -0.099 0.000 2.450 6 c HA -0.003 4.567 4.570 -0.001 0.000 0.279 6 c C 2.521 176.601 174.090 -0.016 0.000 1.335 6 c CA 0.631 56.939 56.329 -0.035 0.000 1.749 6 c CB -0.676 41.821 42.510 -0.022 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.676 120.869 120.200 -0.013 0.000 2.077 7 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 7 E C 2.044 178.717 176.600 0.121 0.000 0.989 7 E CA 1.153 57.588 56.400 0.058 0.000 0.800 7 E CB -0.169 29.564 29.700 0.056 0.000 0.746 7 E HN 0.513 nan 8.360 nan 0.000 0.452 8 L N 0.915 122.177 121.223 0.065 0.000 2.027 8 L HA -0.070 4.270 4.340 -0.001 0.000 0.206 8 L C 2.339 179.185 176.870 -0.041 0.000 1.074 8 L CA 2.183 56.980 54.840 -0.072 0.000 0.745 8 L CB -0.798 41.155 42.059 -0.177 0.000 0.898 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.237 122.579 122.820 -0.007 0.000 1.892 9 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 9 A C 2.414 180.010 177.584 0.021 0.000 1.188 9 A CA 2.074 54.130 52.037 0.031 0.000 0.631 9 A CB -0.608 18.421 19.000 0.049 0.000 0.822 9 A HN 0.533 nan 8.150 nan 0.000 0.447 10 R N -0.741 119.769 120.500 0.018 0.000 2.073 10 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 10 R C 2.521 178.825 176.300 0.007 0.000 1.134 10 R CA 1.240 57.350 56.100 0.017 0.000 0.952 10 R CB -0.538 29.775 30.300 0.022 0.000 0.850 10 R HN 0.519 nan 8.270 nan 0.000 0.433 11 A N 1.377 124.200 122.820 0.006 0.000 1.933 11 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 11 A C 2.217 179.769 177.584 -0.055 0.000 1.175 11 A CA 1.136 53.165 52.037 -0.014 0.000 0.628 11 A CB -0.479 18.514 19.000 -0.012 0.000 0.814 11 A HN 0.159 nan 8.150 nan 0.000 0.444 12 L N -0.926 120.259 121.223 -0.063 0.000 2.027 12 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 12 L C 2.605 179.425 176.870 -0.083 0.000 1.074 12 L CA 1.750 56.534 54.840 -0.094 0.000 0.745 12 L CB -0.446 41.578 42.059 -0.060 0.000 0.898 12 L HN 0.354 nan 8.230 nan 0.000 0.433 13 K N 1.086 121.469 120.400 -0.029 0.000 2.032 13 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 13 K C 2.001 178.589 176.600 -0.020 0.000 1.048 13 K CA 1.816 58.098 56.287 -0.009 0.000 0.927 13 K CB -0.495 32.015 32.500 0.016 0.000 0.712 13 K HN 0.201 nan 8.250 nan 0.000 0.441 14 A N -0.306 122.501 122.820 -0.022 0.000 2.019 14 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 14 A C 2.005 179.567 177.584 -0.037 0.000 1.164 14 A CA 1.994 54.019 52.037 -0.020 0.000 0.644 14 A CB -0.495 18.498 19.000 -0.013 0.000 0.805 14 A HN 0.344 nan 8.150 nan 0.000 0.449 15 S N -1.653 114.008 115.700 -0.066 0.000 2.605 15 S HA 0.382 4.852 4.470 -0.001 0.000 0.217 15 S C 1.238 175.765 174.600 -0.122 0.000 0.958 15 S CA 0.651 58.793 58.200 -0.097 0.000 0.919 15 S CB 0.079 63.200 63.200 -0.132 0.000 0.780 15 S HN 1.576 nan 8.310 nan 0.000 0.507 16 G N 1.708 110.458 108.800 -0.085 0.000 2.147 16 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 16 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 16 G C 0.711 175.572 174.900 -0.065 0.000 1.005 16 G CA 0.381 45.454 45.100 -0.045 0.000 0.713 16 G HN 0.393 nan 8.290 nan 0.000 0.515 17 M N 0.267 119.756 119.600 -0.185 0.000 2.492 17 M HA 0.102 4.581 4.480 -0.001 0.000 0.262 17 M C 0.932 177.208 176.300 -0.040 0.000 1.090 17 M CA 0.486 55.577 55.300 -0.348 0.000 1.110 17 M CB -0.582 31.562 32.600 -0.759 0.000 1.407 17 M HN 0.280 nan 8.290 nan 0.000 0.470 18 D N 1.143 121.574 120.400 0.052 0.000 2.348 18 D HA 0.330 4.970 4.640 -0.001 0.000 0.259 18 D C 1.131 177.524 176.300 0.155 0.000 1.296 18 D CA 1.186 55.273 54.000 0.145 0.000 0.931 18 D CB -0.019 40.839 40.800 0.097 0.000 1.067 18 D HN 0.550 nan 8.370 nan 0.000 0.503 19 G N 3.461 112.390 108.800 0.216 0.000 2.176 19 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.232 19 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.232 19 G C 0.190 175.178 174.900 0.146 0.000 0.986 19 G CA -0.109 45.078 45.100 0.145 0.000 0.643 19 G HN 0.551 nan 8.290 nan 0.000 0.522 20 Y N 1.200 121.587 120.300 0.144 0.000 2.650 20 Y HA 0.312 4.861 4.550 -0.001 0.000 0.331 20 Y C 1.334 177.319 175.900 0.142 0.000 1.165 20 Y CA 0.967 59.124 58.100 0.096 0.000 1.473 20 Y CB 0.443 38.897 38.460 -0.009 0.000 1.224 20 Y HN 1.637 nan 8.280 nan 0.000 0.533 21 A N 4.152 126.714 122.820 -0.429 0.000 2.799 21 A HA -0.148 4.171 4.320 -0.001 0.000 0.287 21 A C 1.547 179.084 177.584 -0.078 0.000 1.484 21 A CA 1.437 53.334 52.037 -0.234 0.000 0.813 21 A CB -2.239 16.699 19.000 -0.103 0.000 1.009 21 A HN 2.395 nan 8.150 nan 0.000 0.545 22 G N -2.101 106.668 108.800 -0.052 0.000 2.143 22 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.248 22 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.248 22 G C -0.264 174.634 174.900 -0.003 0.000 0.991 22 G CA 0.572 45.660 45.100 -0.020 0.000 0.689 22 G HN 1.435 nan 8.290 nan 0.000 0.522 23 N N 1.187 119.912 118.700 0.042 0.000 2.485 23 N HA 0.516 5.256 4.740 -0.001 0.000 0.243 23 N C 0.376 175.951 175.510 0.108 0.000 0.987 23 N CA 0.195 53.216 53.050 -0.048 0.000 0.940 23 N CB 1.237 39.542 38.487 -0.304 0.000 1.122 23 N HN 0.475 nan 8.380 nan 0.000 0.509 24 S N 1.504 117.239 115.700 0.058 0.000 2.576 24 S HA 0.011 4.481 4.470 -0.001 0.000 0.272 24 S C 1.320 176.036 174.600 0.192 0.000 1.352 24 S CA -0.718 57.558 58.200 0.126 0.000 1.021 24 S CB 0.688 63.940 63.200 0.087 0.000 0.887 24 S HN 0.494 nan 8.310 nan 0.000 0.542 25 L N 2.304 123.678 121.223 0.251 0.000 2.021 25 L HA 0.007 4.346 4.340 -0.001 0.000 0.215 25 L C -0.991 176.024 176.870 0.242 0.000 1.074 25 L CA 2.097 57.119 54.840 0.304 0.000 0.760 25 L CB -1.731 40.439 42.059 0.186 0.000 0.889 25 L HN 0.595 nan 8.230 nan 0.000 0.433 26 P HA -0.128 nan 4.420 nan 0.000 0.219 26 P C 1.141 178.479 177.300 0.063 0.000 1.146 26 P CA 1.352 64.546 63.100 0.157 0.000 0.808 26 P CB -0.272 31.534 31.700 0.176 0.000 0.779 27 N N -1.253 117.446 118.700 -0.002 0.000 2.084 27 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 27 N C 1.690 177.084 175.510 -0.193 0.000 1.030 27 N CA 1.351 54.340 53.050 -0.101 0.000 0.849 27 N CB -0.667 37.617 38.487 -0.338 0.000 1.012 27 N HN 0.328 nan 8.380 nan 0.000 0.423 28 W N 1.176 122.446 121.300 -0.051 0.000 2.381 28 W HA -0.033 4.627 4.660 -0.000 0.000 0.301 28 W C 2.365 178.885 176.519 0.001 0.000 1.205 28 W CA 0.014 57.294 57.345 -0.109 0.000 1.285 28 W CB -0.724 28.664 29.460 -0.121 0.000 1.133 28 W HN -0.184 nan 8.180 nan 0.000 0.521 29 V N -0.259 119.804 119.914 0.249 0.000 2.358 29 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 29 V C 2.207 178.350 176.094 0.081 0.000 1.047 29 V CA 1.704 64.145 62.300 0.235 0.000 1.035 29 V CB -1.280 30.702 31.823 0.265 0.000 0.658 29 V HN 0.444 nan 8.190 nan 0.000 0.452 30 c N 1.166 119.617 118.600 -0.250 0.000 2.413 30 c HA -0.146 4.424 4.570 -0.001 0.000 0.276 30 c C 2.752 176.821 174.090 -0.035 0.000 1.236 30 c CA 1.548 57.517 56.329 -0.601 0.000 1.735 30 c CB -1.098 40.924 42.510 -0.814 0.000 2.031 30 c HN 0.682 nan 8.230 nan 0.000 0.474 31 L N 1.304 122.558 121.223 0.052 0.000 2.141 31 L HA 0.068 4.408 4.340 -0.001 0.000 0.209 31 L C 2.265 179.199 176.870 0.107 0.000 1.094 31 L CA 2.537 57.455 54.840 0.130 0.000 0.763 31 L CB -1.551 40.504 42.059 -0.007 0.000 0.908 31 L HN 0.229 nan 8.230 nan 0.000 0.437 32 S N 0.097 115.857 115.700 0.101 0.000 2.368 32 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 32 S C 1.930 176.388 174.600 -0.237 0.000 1.030 32 S CA 1.422 59.655 58.200 0.055 0.000 0.999 32 S CB -0.447 62.851 63.200 0.163 0.000 0.844 32 S HN 0.510 nan 8.310 nan 0.000 0.459 33 K N 0.145 120.271 120.400 -0.456 0.000 2.009 33 K HA -0.151 4.169 4.320 -0.001 0.000 0.210 33 K C 1.781 177.945 176.600 -0.727 0.000 1.049 33 K CA 1.535 57.224 56.287 -0.997 0.000 0.929 33 K CB -0.273 31.781 32.500 -0.743 0.000 0.714 33 K HN 0.482 nan 8.250 nan 0.000 0.440 34 W N 1.337 122.510 121.300 -0.212 0.000 2.476 34 W HA -0.027 4.632 4.660 -0.000 0.000 0.281 34 W C 2.339 178.821 176.519 -0.061 0.000 1.230 34 W CA 0.066 57.314 57.345 -0.163 0.000 1.287 34 W CB 0.070 29.454 29.460 -0.127 0.000 1.108 34 W HN 0.125 nan 8.180 nan 0.000 0.567 35 E N -0.212 120.095 120.200 0.178 0.000 2.051 35 E HA -0.111 4.239 4.350 -0.001 0.000 0.189 35 E C 1.961 178.605 176.600 0.073 0.000 0.979 35 E CA 1.849 58.356 56.400 0.178 0.000 0.803 35 E CB -0.498 29.348 29.700 0.243 0.000 0.761 35 E HN 0.310 nan 8.360 nan 0.000 0.451 36 S N -1.558 114.125 115.700 -0.029 0.000 2.787 36 S HA 0.147 4.617 4.470 -0.001 0.000 0.255 36 S C 0.435 174.962 174.600 -0.122 0.000 1.051 36 S CA 0.245 58.416 58.200 -0.049 0.000 1.124 36 S CB 0.646 63.829 63.200 -0.027 0.000 1.104 36 S HN -0.024 nan 8.310 nan 0.000 0.623 37 S N 1.056 116.585 115.700 -0.285 0.000 3.635 37 S HA -0.216 4.254 4.470 -0.001 0.000 0.328 37 S C -0.089 174.386 174.600 -0.209 0.000 1.135 37 S CA 0.801 58.773 58.200 -0.381 0.000 0.942 37 S CB -2.562 60.528 63.200 -0.182 0.000 0.930 37 S HN 1.013 nan 8.310 nan 0.000 0.512 38 Y N -2.592 117.680 120.300 -0.047 0.000 4.490 38 Y HA -0.218 4.332 4.550 -0.000 0.000 0.233 38 Y C 0.506 176.419 175.900 0.022 0.000 1.101 38 Y CA 0.606 58.693 58.100 -0.022 0.000 2.010 38 Y CB -2.125 36.348 38.460 0.022 0.000 1.622 38 Y HN 0.663 nan 8.280 nan 0.000 0.675 39 N N 0.842 119.605 118.700 0.105 0.000 2.437 39 N HA 0.264 5.003 4.740 -0.001 0.000 0.259 39 N C 1.047 176.591 175.510 0.056 0.000 0.983 39 N CA 0.409 53.513 53.050 0.090 0.000 0.937 39 N CB 1.188 39.707 38.487 0.052 0.000 1.122 39 N HN 0.234 nan 8.380 nan 0.000 0.499 40 T N 0.808 115.410 114.554 0.080 0.000 2.929 40 T HA -0.139 4.210 4.350 -0.001 0.000 0.271 40 T C 0.923 175.657 174.700 0.056 0.000 1.085 40 T CA 1.241 63.367 62.100 0.045 0.000 1.125 40 T CB -0.111 68.810 68.868 0.088 0.000 0.874 40 T HN 0.600 nan 8.240 nan 0.000 0.494 41 Q N 0.786 120.621 119.800 0.059 0.000 2.320 41 Q HA 0.463 4.803 4.340 -0.001 0.000 0.201 41 Q C 0.762 176.793 176.000 0.051 0.000 0.910 41 Q CA -0.193 55.647 55.803 0.062 0.000 0.946 41 Q CB 0.198 28.965 28.738 0.049 0.000 1.062 41 Q HN 0.704 nan 8.270 nan 0.000 0.503 42 A N 1.812 124.656 122.820 0.040 0.000 2.477 42 A HA 0.303 4.622 4.320 -0.001 0.000 0.246 42 A C 0.400 177.982 177.584 -0.003 0.000 1.078 42 A CA 0.221 52.269 52.037 0.019 0.000 0.770 42 A CB 0.190 19.200 19.000 0.017 0.000 1.011 42 A HN 0.220 nan 8.150 nan 0.000 0.494 43 T N -0.217 114.308 114.554 -0.048 0.000 2.909 43 T HA 0.630 4.980 4.350 -0.001 0.000 0.299 43 T C -0.927 173.701 174.700 -0.119 0.000 1.073 43 T CA -0.842 61.163 62.100 -0.159 0.000 0.999 43 T CB 1.507 70.251 68.868 -0.207 0.000 1.098 43 T HN 0.724 nan 8.240 nan 0.000 0.477 44 N N 0.550 119.156 118.700 -0.157 0.000 2.519 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.291 44 N C -1.086 174.369 175.510 -0.091 0.000 1.107 44 N CA -0.628 52.374 53.050 -0.079 0.000 0.904 44 N CB 1.885 40.359 38.487 -0.021 0.000 1.500 44 N HN 0.736 nan 8.380 nan 0.000 0.510 45 R N 2.286 122.749 120.500 -0.061 0.000 2.390 45 R HA 0.424 4.764 4.340 -0.001 0.000 0.291 45 R C -0.671 175.623 176.300 -0.009 0.000 1.070 45 R CA -0.127 55.949 56.100 -0.040 0.000 1.014 45 R CB 0.313 30.598 30.300 -0.024 0.000 1.007 45 R HN 0.671 nan 8.270 nan 0.000 0.466 46 N N -0.253 118.449 118.700 0.003 0.000 2.485 46 N HA 0.147 4.887 4.740 -0.001 0.000 0.280 46 N C 0.593 176.112 175.510 0.014 0.000 1.205 46 N CA -0.204 52.856 53.050 0.017 0.000 0.959 46 N CB 1.534 40.039 38.487 0.030 0.000 1.206 46 N HN 0.763 nan 8.380 nan 0.000 0.545 47 T N -2.389 112.175 114.554 0.017 0.000 2.759 47 T HA -0.216 4.134 4.350 -0.001 0.000 0.269 47 T C 1.142 175.848 174.700 0.010 0.000 1.042 47 T CA 1.546 63.654 62.100 0.013 0.000 1.140 47 T CB -0.376 68.501 68.868 0.015 0.000 0.864 47 T HN 0.695 nan 8.240 nan 0.000 0.455 48 D N 1.110 121.516 120.400 0.011 0.000 2.363 48 D HA 0.190 4.829 4.640 -0.001 0.000 0.226 48 D C 1.685 177.984 176.300 -0.003 0.000 1.020 48 D CA 0.777 54.779 54.000 0.003 0.000 0.892 48 D CB -0.794 40.009 40.800 0.006 0.000 0.900 48 D HN 0.708 nan 8.370 nan 0.000 0.531 49 G N -0.092 108.711 108.800 0.004 0.000 2.195 49 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.246 49 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.246 49 G C 0.414 175.323 174.900 0.015 0.000 0.984 49 G CA 0.432 45.535 45.100 0.005 0.000 0.633 49 G HN 0.845 nan 8.290 nan 0.000 0.525 50 S N -0.385 115.325 115.700 0.016 0.000 2.669 50 S HA 0.806 5.276 4.470 -0.001 0.000 0.270 50 S C -0.109 174.517 174.600 0.044 0.000 1.225 50 S CA 0.553 58.778 58.200 0.041 0.000 0.991 50 S CB 2.255 65.475 63.200 0.035 0.000 0.987 50 S HN 0.695 nan 8.310 nan 0.000 0.552 51 T N 1.468 116.068 114.554 0.077 0.000 2.893 51 T HA 0.473 4.823 4.350 -0.001 0.000 0.293 51 T C -1.635 173.018 174.700 -0.078 0.000 1.027 51 T CA -0.751 61.306 62.100 -0.071 0.000 0.988 51 T CB 1.395 70.140 68.868 -0.206 0.000 1.043 51 T HN 0.634 nan 8.240 nan 0.000 0.461 52 D N 1.628 121.923 120.400 -0.174 0.000 2.198 52 D HA 0.395 5.035 4.640 -0.001 0.000 0.245 52 D C -0.932 175.222 176.300 -0.243 0.000 1.079 52 D CA -0.016 53.966 54.000 -0.030 0.000 0.854 52 D CB 1.125 41.965 40.800 0.067 0.000 1.148 52 D HN 0.432 nan 8.370 nan 0.000 0.456 53 Y N 0.296 120.680 120.300 0.140 0.000 2.391 53 Y HA 0.497 5.046 4.550 -0.001 0.000 0.341 53 Y C 1.117 177.088 175.900 0.118 0.000 0.965 53 Y CA -0.401 57.769 58.100 0.116 0.000 1.067 53 Y CB 2.138 40.664 38.460 0.110 0.000 1.199 53 Y HN 0.658 nan 8.280 nan 0.000 0.450 54 G N 1.989 110.916 108.800 0.211 0.000 2.693 54 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.226 54 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.226 54 G C 0.659 175.571 174.900 0.020 0.000 1.354 54 G CA -0.026 45.138 45.100 0.107 0.000 0.873 54 G HN 0.824 nan 8.290 nan 0.000 0.562 55 I N -0.762 119.720 120.570 -0.147 0.000 2.264 55 I HA -0.054 4.116 4.170 -0.001 0.000 0.248 55 I C 2.101 178.062 176.117 -0.261 0.000 1.111 55 I CA 1.959 63.075 61.300 -0.306 0.000 1.382 55 I CB -0.151 37.504 38.000 -0.576 0.000 1.060 55 I HN 0.383 nan 8.210 nan 0.000 0.418 56 F N 0.458 120.483 119.950 0.126 0.000 2.727 56 F HA 0.192 4.719 4.527 -0.001 0.000 0.302 56 F C 0.845 176.891 175.800 0.410 0.000 1.097 56 F CA -0.456 57.670 58.000 0.211 0.000 1.330 56 F CB -0.492 38.657 39.000 0.247 0.000 1.084 56 F HN 0.001 nan 8.300 nan 0.000 0.578 57 Q N 0.968 121.005 119.800 0.394 0.000 2.439 57 Q HA -0.222 4.118 4.340 -0.001 0.000 0.325 57 Q C -0.109 176.122 176.000 0.385 0.000 1.372 57 Q CA 0.561 56.565 55.803 0.335 0.000 0.909 57 Q CB -1.906 27.003 28.738 0.285 0.000 1.167 57 Q HN 0.474 nan 8.270 nan 0.000 0.418 58 I N 1.156 121.971 120.570 0.408 0.000 2.556 58 I HA 0.016 4.186 4.170 -0.001 0.000 0.284 58 I C 1.331 177.684 176.117 0.394 0.000 1.114 58 I CA 0.148 61.649 61.300 0.335 0.000 1.418 58 I CB 0.429 38.602 38.000 0.288 0.000 1.394 58 I HN 0.171 nan 8.210 nan 0.000 0.552 59 N N 3.979 122.928 118.700 0.415 0.000 2.514 59 N HA 0.011 4.751 4.740 -0.001 0.000 0.277 59 N C 0.911 176.654 175.510 0.387 0.000 1.126 59 N CA -0.098 53.186 53.050 0.390 0.000 0.978 59 N CB 1.243 39.938 38.487 0.346 0.000 1.106 59 N HN 0.701 nan 8.380 nan 0.000 0.461 60 S N 3.202 119.085 115.700 0.304 0.000 2.561 60 S HA -0.045 4.425 4.470 -0.001 0.000 0.225 60 S C 1.674 176.280 174.600 0.010 0.000 0.977 60 S CA 0.199 58.517 58.200 0.195 0.000 0.926 60 S CB 0.081 63.438 63.200 0.263 0.000 0.769 60 S HN 0.671 nan 8.310 nan 0.000 0.533 61 R N -0.152 120.299 120.500 -0.081 0.000 2.115 61 R HA 0.055 4.394 4.340 -0.001 0.000 0.226 61 R C 1.094 176.971 176.300 -0.706 0.000 1.100 61 R CA 1.485 57.348 56.100 -0.394 0.000 0.980 61 R CB -0.148 29.830 30.300 -0.537 0.000 0.875 61 R HN 0.580 nan 8.270 nan 0.000 0.445 62 Y N -3.500 116.621 120.300 -0.299 0.000 2.589 62 Y HA 0.151 4.700 4.550 -0.001 0.000 0.271 62 Y C 1.061 176.569 175.900 -0.652 0.000 1.107 62 Y CA -0.156 57.559 58.100 -0.643 0.000 1.273 62 Y CB 0.146 37.850 38.460 -1.260 0.000 1.266 62 Y HN 0.027 nan 8.280 nan 0.000 0.504 63 W N -0.571 120.816 121.300 0.145 0.000 2.808 63 W HA 0.306 4.966 4.660 -0.000 0.000 0.266 63 W C 0.407 176.952 176.519 0.043 0.000 1.247 63 W CA -0.119 57.279 57.345 0.089 0.000 1.440 63 W CB 0.332 29.844 29.460 0.087 0.000 1.040 63 W HN -0.027 nan 8.180 nan 0.000 0.606 64 c N -0.992 117.725 118.600 0.195 0.000 3.171 64 c HA 0.606 5.176 4.570 -0.001 0.000 0.308 64 c C -0.869 173.220 174.090 -0.002 0.000 1.334 64 c CA -1.127 55.247 56.329 0.076 0.000 1.473 64 c CB 1.362 43.892 42.510 0.033 0.000 1.866 64 c HN 0.106 nan 8.230 nan 0.000 0.465 65 D N 0.839 121.216 120.400 -0.037 0.000 2.317 65 D HA 0.424 5.064 4.640 -0.001 0.000 0.234 65 D C 0.293 176.545 176.300 -0.081 0.000 1.112 65 D CA 0.116 54.087 54.000 -0.047 0.000 0.840 65 D CB 0.942 41.723 40.800 -0.032 0.000 1.078 65 D HN 0.735 nan 8.370 nan 0.000 0.486 66 D N 2.352 122.717 120.400 -0.057 0.000 2.431 66 D HA 0.155 4.794 4.640 -0.001 0.000 0.213 66 D C 1.449 177.752 176.300 0.006 0.000 1.130 66 D CA 0.165 54.136 54.000 -0.047 0.000 0.834 66 D CB -0.160 40.651 40.800 0.018 0.000 0.985 66 D HN 0.581 nan 8.370 nan 0.000 0.504 67 G N 2.130 110.928 108.800 -0.003 0.000 2.186 67 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.266 67 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.266 67 G C 0.873 175.779 174.900 0.010 0.000 0.982 67 G CA 0.746 45.847 45.100 0.001 0.000 0.670 67 G HN 0.668 nan 8.290 nan 0.000 0.533 68 R N -1.378 119.135 120.500 0.021 0.000 2.569 68 R HA 0.364 4.704 4.340 -0.001 0.000 0.422 68 R C -0.260 176.051 176.300 0.017 0.000 0.980 68 R CA 0.205 56.318 56.100 0.022 0.000 1.164 68 R CB -0.001 30.321 30.300 0.036 0.000 1.520 68 R HN 0.175 nan 8.270 nan 0.000 0.567 69 T N 3.828 118.387 114.554 0.008 0.000 2.758 69 T HA 0.372 4.721 4.350 -0.001 0.000 0.285 69 T C -2.509 172.167 174.700 -0.040 0.000 0.981 69 T CA -1.529 60.565 62.100 -0.010 0.000 0.965 69 T CB 1.746 70.608 68.868 -0.011 0.000 0.927 69 T HN 0.080 nan 8.240 nan 0.000 0.448 70 P HA 0.269 nan 4.420 nan 0.000 0.271 70 P C 0.813 178.059 177.300 -0.089 0.000 1.226 70 P CA 0.187 63.255 63.100 -0.054 0.000 0.765 70 P CB 0.357 32.033 31.700 -0.040 0.000 0.835 71 G N 2.182 110.927 108.800 -0.092 0.000 2.225 71 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.264 71 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.264 71 G C 0.334 175.122 174.900 -0.186 0.000 1.060 71 G CA -0.069 44.957 45.100 -0.124 0.000 0.833 71 G HN 0.889 nan 8.290 nan 0.000 0.498 72 A N -0.539 122.186 122.820 -0.158 0.000 2.354 72 A HA 0.725 5.045 4.320 -0.001 0.000 0.269 72 A C 1.207 178.697 177.584 -0.158 0.000 1.109 72 A CA 0.372 52.297 52.037 -0.187 0.000 0.800 72 A CB 0.509 19.438 19.000 -0.118 0.000 1.045 72 A HN 0.370 nan 8.150 nan 0.000 0.489 73 K N 0.982 121.266 120.400 -0.193 0.000 2.391 73 K HA 0.050 4.370 4.320 -0.001 0.000 0.197 73 K C 0.021 176.570 176.600 -0.086 0.000 1.087 73 K CA -0.001 56.208 56.287 -0.131 0.000 1.012 73 K CB 0.183 32.600 32.500 -0.138 0.000 0.925 73 K HN 0.743 nan 8.250 nan 0.000 0.547 74 N N 2.066 120.722 118.700 -0.075 0.000 2.669 74 N HA -0.158 4.582 4.740 -0.001 0.000 0.266 74 N C 0.529 176.060 175.510 0.035 0.000 1.024 74 N CA 0.174 53.224 53.050 -0.001 0.000 0.766 74 N CB -1.182 37.304 38.487 -0.002 0.000 0.898 74 N HN -0.049 nan 8.380 nan 0.000 0.548 75 V N -0.411 119.533 119.914 0.050 0.000 2.515 75 V HA -0.228 3.892 4.120 -0.001 0.000 0.250 75 V C 2.238 178.463 176.094 0.218 0.000 1.058 75 V CA 1.859 64.231 62.300 0.119 0.000 1.064 75 V CB -0.233 31.617 31.823 0.046 0.000 0.675 75 V HN 0.778 nan 8.190 nan 0.000 0.461 76 c N 0.447 119.216 118.600 0.282 0.000 2.500 76 c HA 0.334 4.904 4.570 -0.001 0.000 0.273 76 c C 1.898 176.055 174.090 0.112 0.000 1.428 76 c CA 0.254 56.703 56.329 0.199 0.000 1.766 76 c CB -1.338 41.285 42.510 0.188 0.000 1.817 76 c HN 0.826 nan 8.230 nan 0.000 0.543 77 G N 1.694 110.549 108.800 0.092 0.000 2.272 77 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.280 77 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.280 77 G C -0.216 174.706 174.900 0.037 0.000 1.067 77 G CA 0.702 45.833 45.100 0.051 0.000 0.902 77 G HN 0.777 nan 8.290 nan 0.000 0.500 78 I N -4.301 116.291 120.570 0.037 0.000 3.174 78 I HA 0.830 5.000 4.170 -0.001 0.000 0.313 78 I C -0.029 176.081 176.117 -0.012 0.000 1.155 78 I CA -1.972 59.337 61.300 0.015 0.000 0.977 78 I CB 1.492 39.506 38.000 0.023 0.000 1.248 78 I HN -0.138 nan 8.210 nan 0.000 0.453 79 R N 1.118 121.599 120.500 -0.032 0.000 2.357 79 R HA 0.309 4.649 4.340 -0.001 0.000 0.296 79 R C 0.389 176.610 176.300 -0.131 0.000 1.052 79 R CA -0.502 55.556 56.100 -0.070 0.000 0.988 79 R CB 1.192 31.457 30.300 -0.057 0.000 1.025 79 R HN 0.887 nan 8.270 nan 0.000 0.469 80 c N 0.928 119.369 118.600 -0.266 0.000 2.419 80 c HA -0.144 4.426 4.570 -0.001 0.000 0.281 80 c C 2.710 176.564 174.090 -0.393 0.000 1.336 80 c CA 1.389 57.399 56.329 -0.530 0.000 1.770 80 c CB -0.981 40.769 42.510 -1.267 0.000 1.929 80 c HN 0.915 nan 8.230 nan 0.000 0.509 81 S N 1.196 116.760 115.700 -0.226 0.000 2.402 81 S HA -0.292 4.178 4.470 -0.001 0.000 0.233 81 S C 1.567 176.155 174.600 -0.020 0.000 1.030 81 S CA 1.526 59.686 58.200 -0.067 0.000 1.003 81 S CB -0.680 62.499 63.200 -0.035 0.000 0.813 81 S HN 0.783 nan 8.310 nan 0.000 0.477 82 Q N 0.607 120.388 119.800 -0.031 0.000 2.364 82 Q HA 0.186 4.526 4.340 -0.001 0.000 0.207 82 Q C 1.737 177.749 176.000 0.020 0.000 0.970 82 Q CA 0.766 56.568 55.803 -0.001 0.000 0.888 82 Q CB -0.424 28.312 28.738 -0.003 0.000 0.951 82 Q HN 0.598 nan 8.270 nan 0.000 0.469 83 L N 0.020 121.258 121.223 0.025 0.000 2.591 83 L HA 0.030 4.370 4.340 -0.001 0.000 0.228 83 L C 1.325 178.249 176.870 0.089 0.000 1.133 83 L CA 0.291 55.175 54.840 0.073 0.000 0.880 83 L CB 0.142 42.274 42.059 0.123 0.000 1.033 83 L HN 0.231 nan 8.230 nan 0.000 0.450 84 L N -0.863 120.409 121.223 0.082 0.000 2.693 84 L HA 0.138 4.478 4.340 -0.001 0.000 0.235 84 L C 1.121 178.030 176.870 0.065 0.000 1.127 84 L CA -0.184 54.710 54.840 0.091 0.000 0.914 84 L CB -0.021 42.110 42.059 0.121 0.000 1.193 84 L HN 0.213 nan 8.230 nan 0.000 0.502 85 T N -4.400 110.185 114.554 0.052 0.000 2.868 85 T HA 0.078 4.428 4.350 -0.001 0.000 0.292 85 T C 0.821 175.561 174.700 0.067 0.000 1.028 85 T CA -0.574 61.554 62.100 0.048 0.000 1.059 85 T CB 1.361 70.251 68.868 0.036 0.000 0.991 85 T HN -0.029 nan 8.240 nan 0.000 0.531 86 D N 0.326 120.768 120.400 0.069 0.000 2.144 86 D HA -0.028 4.612 4.640 -0.001 0.000 0.200 86 D C 0.520 176.916 176.300 0.159 0.000 0.978 86 D CA 1.028 55.092 54.000 0.107 0.000 0.833 86 D CB -0.438 40.380 40.800 0.030 0.000 0.961 86 D HN 0.796 nan 8.370 nan 0.000 0.470 87 D N -0.232 120.223 120.400 0.091 0.000 2.371 87 D HA 0.024 4.664 4.640 -0.001 0.000 0.256 87 D C 0.628 176.956 176.300 0.047 0.000 1.193 87 D CA -0.181 53.863 54.000 0.073 0.000 0.881 87 D CB 0.690 41.514 40.800 0.040 0.000 1.143 87 D HN -0.211 nan 8.370 nan 0.000 0.473 88 L N 3.276 124.514 121.223 0.025 0.000 2.558 88 L HA 0.052 4.391 4.340 -0.001 0.000 0.225 88 L C 2.270 179.131 176.870 -0.014 0.000 1.128 88 L CA 0.555 55.374 54.840 -0.035 0.000 0.868 88 L CB -0.583 41.408 42.059 -0.115 0.000 1.006 88 L HN 0.525 nan 8.230 nan 0.000 0.454 89 T N -0.779 113.770 114.554 -0.008 0.000 2.624 89 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 89 T C 1.991 176.682 174.700 -0.014 0.000 1.041 89 T CA 1.993 64.083 62.100 -0.018 0.000 1.159 89 T CB -0.305 68.556 68.868 -0.011 0.000 0.863 89 T HN 0.135 nan 8.240 nan 0.000 0.434 90 V N 1.369 121.285 119.914 0.003 0.000 2.379 90 V HA -0.089 4.031 4.120 -0.001 0.000 0.245 90 V C 2.851 178.965 176.094 0.033 0.000 1.044 90 V CA 1.472 63.779 62.300 0.011 0.000 1.036 90 V CB -1.200 30.634 31.823 0.017 0.000 0.664 90 V HN 0.548 nan 8.190 nan 0.000 0.453 91 A N 0.109 122.966 122.820 0.063 0.000 1.883 91 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 91 A C 2.185 179.885 177.584 0.192 0.000 1.186 91 A CA 2.025 54.157 52.037 0.159 0.000 0.624 91 A CB -0.555 18.523 19.000 0.130 0.000 0.822 91 A HN 0.494 nan 8.150 nan 0.000 0.444 92 I N -1.116 119.518 120.570 0.105 0.000 2.179 92 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 92 I C 2.735 178.732 176.117 -0.200 0.000 1.088 92 I CA 1.677 62.936 61.300 -0.068 0.000 1.357 92 I CB -0.310 37.615 38.000 -0.124 0.000 1.051 92 I HN 0.369 nan 8.210 nan 0.000 0.409 93 R N 0.222 120.645 120.500 -0.129 0.000 2.096 93 R HA -0.238 4.101 4.340 -0.001 0.000 0.235 93 R C 2.523 178.749 176.300 -0.123 0.000 1.127 93 R CA 2.049 58.065 56.100 -0.140 0.000 0.968 93 R CB -0.512 29.742 30.300 -0.076 0.000 0.861 93 R HN 0.495 nan 8.270 nan 0.000 0.440 94 c N 0.052 118.612 118.600 -0.067 0.000 2.466 94 c HA 0.151 4.721 4.570 -0.001 0.000 0.278 94 c C 2.875 176.874 174.090 -0.151 0.000 1.288 94 c CA 0.804 57.099 56.329 -0.056 0.000 1.722 94 c CB -0.868 41.658 42.510 0.027 0.000 2.017 94 c HN 0.641 nan 8.230 nan 0.000 0.488 95 A N 0.449 123.177 122.820 -0.153 0.000 1.940 95 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 95 A C 2.201 179.659 177.584 -0.209 0.000 1.176 95 A CA 1.847 53.773 52.037 -0.184 0.000 0.631 95 A CB -0.598 18.029 19.000 -0.621 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.947 119.228 120.400 -0.376 0.000 2.097 96 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 96 K C 2.332 178.875 176.600 -0.094 0.000 1.049 96 K CA 1.575 57.600 56.287 -0.438 0.000 0.933 96 K CB -0.134 31.890 32.500 -0.793 0.000 0.717 96 K HN 0.371 nan 8.250 nan 0.000 0.442 97 R N 1.338 121.769 120.500 -0.115 0.000 2.066 97 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 97 R C 1.908 178.120 176.300 -0.147 0.000 1.131 97 R CA 1.331 57.404 56.100 -0.044 0.000 0.955 97 R CB -0.786 29.514 30.300 0.001 0.000 0.851 97 R HN -0.053 nan 8.270 nan 0.000 0.432 98 V N 0.956 120.589 119.914 -0.467 0.000 2.282 98 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 98 V C 2.307 178.248 176.094 -0.255 0.000 1.057 98 V CA 2.014 63.806 62.300 -0.846 0.000 1.032 98 V CB -0.728 30.395 31.823 -1.167 0.000 0.645 98 V HN 0.430 nan 8.190 nan 0.000 0.447 99 V N -1.882 118.052 119.914 0.033 0.000 3.078 99 V HA -0.092 4.027 4.120 -0.001 0.000 0.265 99 V C 2.011 178.168 176.094 0.105 0.000 1.122 99 V CA 1.364 63.759 62.300 0.159 0.000 1.141 99 V CB -1.023 31.011 31.823 0.352 0.000 0.735 99 V HN 0.488 nan 8.190 nan 0.000 0.498 100 L N -0.311 120.974 121.223 0.103 0.000 2.395 100 L HA 0.139 4.479 4.340 -0.001 0.000 0.218 100 L C 0.965 177.874 176.870 0.065 0.000 1.130 100 L CA 0.397 55.289 54.840 0.087 0.000 0.826 100 L CB -0.482 41.643 42.059 0.110 0.000 0.941 100 L HN 0.319 nan 8.230 nan 0.000 0.451 101 D N -0.168 120.277 120.400 0.075 0.000 2.360 101 D HA 0.065 4.705 4.640 -0.001 0.000 0.242 101 D C -1.282 175.033 176.300 0.025 0.000 1.184 101 D CA -1.483 52.562 54.000 0.075 0.000 0.930 101 D CB 0.651 41.530 40.800 0.131 0.000 1.161 101 D HN -0.222 nan 8.370 nan 0.000 0.447 102 P HA -0.163 nan 4.420 nan 0.000 0.218 102 P C 0.521 177.812 177.300 -0.015 0.000 1.154 102 P CA 1.269 64.366 63.100 -0.005 0.000 0.872 102 P CB 0.212 31.906 31.700 -0.009 0.000 0.790 103 N N -1.361 117.326 118.700 -0.021 0.000 2.515 103 N HA 0.031 4.771 4.740 -0.001 0.000 0.185 103 N C 1.318 176.796 175.510 -0.053 0.000 1.109 103 N CA 1.198 54.230 53.050 -0.031 0.000 0.903 103 N CB -0.685 37.780 38.487 -0.038 0.000 0.969 103 N HN 0.123 nan 8.380 nan 0.000 0.450 104 G N 1.708 110.478 108.800 -0.051 0.000 2.594 104 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.297 104 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.297 104 G C 0.874 175.714 174.900 -0.101 0.000 1.273 104 G CA 0.259 45.314 45.100 -0.075 0.000 0.974 104 G HN 0.342 nan 8.290 nan 0.000 0.552 105 I N 2.254 122.663 120.570 -0.269 0.000 3.083 105 I HA 0.086 4.255 4.170 -0.001 0.000 0.273 105 I C 2.503 178.444 176.117 -0.293 0.000 1.297 105 I CA 1.613 62.682 61.300 -0.385 0.000 1.452 105 I CB -0.542 36.778 38.000 -1.133 0.000 1.078 105 I HN 0.611 nan 8.210 nan 0.000 0.484 106 G N 0.028 108.703 108.800 -0.208 0.000 2.776 106 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.209 106 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.209 106 G C 1.623 176.572 174.900 0.081 0.000 1.145 106 G CA 0.546 45.690 45.100 0.073 0.000 0.791 106 G HN 0.513 nan 8.290 nan 0.000 0.530 107 A N -0.118 122.684 122.820 -0.029 0.000 2.019 107 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 107 A C 0.956 178.413 177.584 -0.213 0.000 1.164 107 A CA 0.125 52.037 52.037 -0.208 0.000 0.644 107 A CB -0.214 18.470 19.000 -0.527 0.000 0.805 107 A HN 0.413 nan 8.150 nan 0.000 0.449 108 W N 0.527 121.856 121.300 0.049 0.000 2.332 108 W HA 0.351 5.011 4.660 -0.000 0.000 0.306 108 W C 0.787 177.407 176.519 0.168 0.000 1.149 108 W CA -0.742 56.674 57.345 0.118 0.000 1.271 108 W CB 0.978 30.510 29.460 0.119 0.000 1.243 108 W HN 0.031 nan 8.180 nan 0.000 0.459 109 V N 3.971 124.060 119.914 0.292 0.000 2.287 109 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 109 V C 2.323 178.548 176.094 0.217 0.000 1.053 109 V CA 2.671 65.095 62.300 0.206 0.000 1.027 109 V CB -1.253 30.657 31.823 0.144 0.000 0.646 109 V HN 0.715 nan 8.190 nan 0.000 0.447 110 A N -1.059 121.942 122.820 0.302 0.000 1.972 110 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 110 A C 1.947 179.674 177.584 0.239 0.000 1.169 110 A CA 1.903 54.124 52.037 0.307 0.000 0.635 110 A CB -0.875 18.376 19.000 0.419 0.000 0.810 110 A HN 0.761 nan 8.150 nan 0.000 0.446 111 W N 0.671 122.044 121.300 0.121 0.000 2.379 111 W HA -0.153 4.506 4.660 -0.001 0.000 0.307 111 W C 2.374 178.866 176.519 -0.046 0.000 1.200 111 W CA 1.878 59.228 57.345 0.009 0.000 1.297 111 W CB -0.144 29.306 29.460 -0.017 0.000 1.140 111 W HN 0.205 nan 8.180 nan 0.000 0.507 112 R N -0.312 120.278 120.500 0.150 0.000 2.103 112 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 112 R C 2.034 178.151 176.300 -0.304 0.000 1.142 112 R CA 1.795 57.852 56.100 -0.072 0.000 0.960 112 R CB -1.051 29.307 30.300 0.096 0.000 0.858 112 R HN 0.269 nan 8.270 nan 0.000 0.439 113 L N -0.757 120.284 121.223 -0.304 0.000 2.034 113 L HA -0.071 4.268 4.340 -0.001 0.000 0.203 113 L C 1.588 177.996 176.870 -0.770 0.000 1.074 113 L CA 1.942 56.465 54.840 -0.528 0.000 0.748 113 L CB -0.331 41.355 42.059 -0.623 0.000 0.905 113 L HN 0.160 nan 8.230 nan 0.000 0.439 114 H N -3.528 115.227 119.070 -0.526 0.000 2.622 114 H HA 0.166 4.721 4.556 -0.000 0.000 0.269 114 H C 1.597 176.596 175.328 -0.547 0.000 0.977 114 H CA 0.550 56.172 56.048 -0.710 0.000 1.179 114 H CB 0.271 29.124 29.762 -1.515 0.000 1.458 114 H HN 0.282 nan 8.280 nan 0.000 0.531 115 c N -0.901 117.389 118.600 -0.518 0.000 2.735 115 c HA 0.085 4.654 4.570 -0.001 0.000 0.444 115 c C 1.007 174.622 174.090 -0.791 0.000 1.331 115 c CA -0.399 55.587 56.329 -0.571 0.000 2.225 115 c CB -0.219 41.908 42.510 -0.639 0.000 2.917 115 c HN 0.475 nan 8.230 nan 0.000 0.567 116 Q N 2.275 121.313 119.800 -1.270 0.000 2.283 116 Q HA -0.012 4.328 4.340 -0.001 0.000 0.301 116 Q C 0.095 175.802 176.000 -0.489 0.000 1.063 116 Q CA 0.878 55.990 55.803 -1.151 0.000 0.952 116 Q CB 0.187 28.216 28.738 -1.181 0.000 1.166 116 Q HN 0.545 nan 8.270 nan 0.000 0.381 117 N N 1.405 119.940 118.700 -0.275 0.000 2.778 117 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 117 N C -1.043 174.399 175.510 -0.115 0.000 1.069 117 N CA 1.207 54.170 53.050 -0.144 0.000 0.831 117 N CB -0.567 37.839 38.487 -0.136 0.000 1.142 117 N HN 0.653 nan 8.380 nan 0.000 0.573 118 Q N 0.470 120.196 119.800 -0.124 0.000 2.180 118 Q HA 0.351 4.691 4.340 -0.001 0.000 0.241 118 Q C -0.358 175.648 176.000 0.010 0.000 0.970 118 Q CA -0.422 55.348 55.803 -0.055 0.000 0.919 118 Q CB 0.959 29.674 28.738 -0.039 0.000 1.222 118 Q HN 0.150 nan 8.270 nan 0.000 0.482 119 D N 0.622 121.049 120.400 0.045 0.000 2.347 119 D HA 0.200 4.840 4.640 -0.001 0.000 0.235 119 D C 0.193 176.580 176.300 0.145 0.000 1.149 119 D CA -0.036 54.006 54.000 0.070 0.000 0.850 119 D CB 0.362 41.190 40.800 0.047 0.000 1.061 119 D HN 0.306 nan 8.370 nan 0.000 0.487 120 L N 3.943 125.271 121.223 0.174 0.000 2.700 120 L HA 0.206 4.546 4.340 -0.001 0.000 0.234 120 L C 2.169 179.219 176.870 0.300 0.000 1.156 120 L CA -0.435 54.609 54.840 0.340 0.000 0.946 120 L CB -0.141 42.058 42.059 0.234 0.000 1.216 120 L HN 0.402 nan 8.230 nan 0.000 0.493 121 R N 1.110 121.704 120.500 0.158 0.000 2.103 121 R HA -0.162 4.178 4.340 -0.001 0.000 0.242 121 R C 2.483 178.827 176.300 0.074 0.000 1.142 121 R CA 1.933 58.095 56.100 0.103 0.000 0.960 121 R CB -0.666 29.670 30.300 0.060 0.000 0.858 121 R HN 0.506 nan 8.270 nan 0.000 0.439 122 S N -0.514 115.192 115.700 0.009 0.000 2.419 122 S HA -0.166 4.303 4.470 -0.001 0.000 0.235 122 S C 1.946 176.452 174.600 -0.156 0.000 1.019 122 S CA 1.057 59.188 58.200 -0.114 0.000 0.982 122 S CB -0.614 62.443 63.200 -0.239 0.000 0.789 122 S HN 0.358 nan 8.310 nan 0.000 0.490 123 Y N 1.881 122.234 120.300 0.087 0.000 2.421 123 Y HA 0.059 4.609 4.550 -0.001 0.000 0.292 123 Y C 2.391 178.339 175.900 0.081 0.000 1.136 123 Y CA 0.861 59.023 58.100 0.104 0.000 1.255 123 Y CB -0.124 38.420 38.460 0.140 0.000 0.991 123 Y HN 0.403 nan 8.280 nan 0.000 0.552 124 V N -3.733 116.288 119.914 0.178 0.000 3.477 124 V HA 0.575 4.694 4.120 -0.001 0.000 0.297 124 V C 0.851 176.983 176.094 0.064 0.000 1.433 124 V CA -0.408 61.962 62.300 0.117 0.000 1.052 124 V CB -0.830 31.068 31.823 0.126 0.000 0.895 124 V HN 0.091 nan 8.190 nan 0.000 0.438 125 A N 1.239 124.085 122.820 0.042 0.000 2.524 125 A HA 0.494 4.814 4.320 -0.001 0.000 0.250 125 A C 1.674 179.264 177.584 0.010 0.000 1.078 125 A CA 0.940 52.989 52.037 0.019 0.000 0.761 125 A CB -0.781 18.218 19.000 -0.001 0.000 1.012 125 A HN 2.042 nan 8.150 nan 0.000 0.500 126 G N 0.794 109.600 108.800 0.010 0.000 2.162 126 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 126 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 126 G C 0.811 175.715 174.900 0.007 0.000 0.976 126 G CA 0.517 45.620 45.100 0.005 0.000 0.655 126 G HN 1.057 nan 8.290 nan 0.000 0.533 127 c N 0.282 118.891 118.600 0.015 0.000 2.634 127 c HA 0.525 5.095 4.570 -0.001 0.000 0.268 127 c C 2.366 176.465 174.090 0.015 0.000 1.322 127 c CA 0.768 57.105 56.329 0.014 0.000 1.737 127 c CB -0.822 41.703 42.510 0.025 0.000 1.976 127 c HN 2.080 nan 8.230 nan 0.000 0.547 128 G N 1.330 110.140 108.800 0.017 0.000 2.246 128 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.273 128 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.273 128 G C -0.037 174.875 174.900 0.020 0.000 1.055 128 G CA 0.751 45.861 45.100 0.016 0.000 0.851 128 G HN 1.150 nan 8.290 nan 0.000 0.500 129 V N 0.000 119.930 119.914 0.027 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 129 V CA 0.000 62.318 62.300 0.031 0.000 1.235 129 V CB 0.000 31.842 31.823 0.031 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556