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 1bb7_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 0.000 176.629 176.600 0.048 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 1 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 2 V N 4.745 124.657 119.914 -0.003 0.000 2.318 2 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 2 V C -0.611 175.498 176.094 0.025 0.000 1.030 2 V CA -0.614 61.727 62.300 0.069 0.000 0.844 2 V CB -0.068 31.785 31.823 0.050 0.000 1.015 2 V HN 0.561 nan 8.190 nan 0.000 0.460 3 Y N 2.487 122.789 120.300 0.003 0.000 2.397 3 Y HA 0.239 4.789 4.550 -0.001 0.000 0.335 3 Y C 0.806 176.616 175.900 -0.149 0.000 1.213 3 Y CA -0.177 57.880 58.100 -0.072 0.000 1.391 3 Y CB 0.559 38.957 38.460 -0.104 0.000 1.293 3 Y HN 0.759 nan 8.280 nan 0.000 0.557 4 D N 1.031 121.401 120.400 -0.051 0.000 2.313 4 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 4 D C 1.289 177.403 176.300 -0.310 0.000 1.094 4 D CA -0.370 53.547 54.000 -0.138 0.000 0.925 4 D CB 0.910 41.657 40.800 -0.089 0.000 1.188 4 D HN 0.541 nan 8.370 nan 0.000 0.430 5 R N 2.028 122.273 120.500 -0.426 0.000 2.083 5 R HA -0.147 4.192 4.340 -0.000 0.000 0.237 5 R C 1.609 177.780 176.300 -0.215 0.000 1.137 5 R CA 1.806 57.601 56.100 -0.507 0.000 0.951 5 R CB -0.611 29.545 30.300 -0.239 0.000 0.851 5 R HN 0.655 nan 8.270 nan 0.000 0.434 6 c N 0.450 118.984 118.600 -0.110 0.000 2.450 6 c HA 0.004 4.574 4.570 -0.000 0.000 0.279 6 c C 2.506 176.581 174.090 -0.025 0.000 1.335 6 c CA 0.584 56.887 56.329 -0.043 0.000 1.749 6 c CB -0.615 41.879 42.510 -0.026 0.000 1.963 6 c HN 0.646 nan 8.230 nan 0.000 0.501 7 E N 0.722 120.909 120.200 -0.022 0.000 2.077 7 E HA -0.241 4.108 4.350 -0.000 0.000 0.193 7 E C 2.056 178.719 176.600 0.105 0.000 0.989 7 E CA 1.151 57.580 56.400 0.048 0.000 0.800 7 E CB -0.179 29.551 29.700 0.049 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.452 8 L N 0.973 122.223 121.223 0.046 0.000 2.017 8 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 8 L C 2.337 179.173 176.870 -0.057 0.000 1.073 8 L CA 2.235 57.022 54.840 -0.087 0.000 0.745 8 L CB -0.807 41.126 42.059 -0.210 0.000 0.894 8 L HN 0.178 nan 8.230 nan 0.000 0.432 9 A N -0.257 122.550 122.820 -0.023 0.000 1.883 9 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 9 A C 2.404 179.995 177.584 0.013 0.000 1.186 9 A CA 1.954 54.003 52.037 0.019 0.000 0.624 9 A CB -0.585 18.438 19.000 0.038 0.000 0.822 9 A HN 0.530 nan 8.150 nan 0.000 0.444 10 R N -0.648 119.859 120.500 0.011 0.000 2.073 10 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 10 R C 2.519 178.821 176.300 0.003 0.000 1.134 10 R CA 1.286 57.393 56.100 0.012 0.000 0.952 10 R CB -0.549 29.761 30.300 0.017 0.000 0.850 10 R HN 0.516 nan 8.270 nan 0.000 0.433 11 A N 1.437 124.259 122.820 0.002 0.000 1.902 11 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 11 A C 2.248 179.798 177.584 -0.057 0.000 1.181 11 A CA 1.092 53.119 52.037 -0.017 0.000 0.623 11 A CB -0.507 18.487 19.000 -0.010 0.000 0.818 11 A HN 0.153 nan 8.150 nan 0.000 0.443 12 L N -0.901 120.281 121.223 -0.068 0.000 2.017 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 12 L C 2.635 179.450 176.870 -0.090 0.000 1.073 12 L CA 1.749 56.529 54.840 -0.100 0.000 0.745 12 L CB -0.478 41.542 42.059 -0.065 0.000 0.894 12 L HN 0.309 nan 8.230 nan 0.000 0.432 13 K N 1.024 121.403 120.400 -0.035 0.000 2.032 13 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 13 K C 2.022 178.608 176.600 -0.024 0.000 1.048 13 K CA 1.891 58.170 56.287 -0.013 0.000 0.927 13 K CB -0.611 31.896 32.500 0.012 0.000 0.712 13 K HN 0.210 nan 8.250 nan 0.000 0.441 14 A N -0.255 122.551 122.820 -0.024 0.000 1.978 14 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 14 A C 1.963 179.523 177.584 -0.039 0.000 1.170 14 A CA 2.021 54.045 52.037 -0.022 0.000 0.636 14 A CB -0.509 18.482 19.000 -0.014 0.000 0.810 14 A HN 0.334 nan 8.150 nan 0.000 0.448 15 S N -1.309 114.349 115.700 -0.069 0.000 2.634 15 S HA 0.378 4.847 4.470 -0.000 0.000 0.221 15 S C 1.256 175.783 174.600 -0.120 0.000 0.952 15 S CA 0.612 58.752 58.200 -0.099 0.000 0.930 15 S CB -0.113 63.006 63.200 -0.134 0.000 0.780 15 S HN 1.564 nan 8.310 nan 0.000 0.498 16 G N 1.771 110.523 108.800 -0.080 0.000 2.160 16 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 16 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 16 G C 0.719 175.587 174.900 -0.053 0.000 1.008 16 G CA 0.443 45.520 45.100 -0.038 0.000 0.724 16 G HN 0.411 nan 8.290 nan 0.000 0.514 17 M N 0.184 119.676 119.600 -0.180 0.000 2.419 17 M HA 0.102 4.581 4.480 -0.000 0.000 0.264 17 M C 0.961 177.241 176.300 -0.034 0.000 1.082 17 M CA 0.486 55.583 55.300 -0.339 0.000 1.119 17 M CB -0.567 31.574 32.600 -0.764 0.000 1.398 17 M HN 0.275 nan 8.290 nan 0.000 0.453 18 D N 1.170 121.600 120.400 0.050 0.000 2.367 18 D HA 0.337 4.976 4.640 -0.000 0.000 0.255 18 D C 1.115 177.502 176.300 0.145 0.000 1.300 18 D CA 1.127 55.211 54.000 0.140 0.000 0.959 18 D CB -0.138 40.718 40.800 0.094 0.000 1.064 18 D HN 0.552 nan 8.370 nan 0.000 0.509 19 G N 3.433 112.358 108.800 0.209 0.000 2.179 19 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 19 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 19 G C 0.201 175.184 174.900 0.138 0.000 0.990 19 G CA -0.181 45.003 45.100 0.140 0.000 0.646 19 G HN 0.540 nan 8.290 nan 0.000 0.517 20 Y N 1.293 121.671 120.300 0.131 0.000 2.745 20 Y HA 0.283 4.833 4.550 -0.001 0.000 0.335 20 Y C 1.332 177.312 175.900 0.134 0.000 1.212 20 Y CA 1.088 59.238 58.100 0.084 0.000 1.535 20 Y CB 0.286 38.733 38.460 -0.021 0.000 1.220 20 Y HN 1.677 nan 8.280 nan 0.000 0.531 21 A N 4.184 126.779 122.820 -0.374 0.000 2.832 21 A HA -0.135 4.185 4.320 -0.000 0.000 0.280 21 A C 1.533 179.078 177.584 -0.064 0.000 1.464 21 A CA 1.353 53.270 52.037 -0.199 0.000 0.804 21 A CB -2.232 16.729 19.000 -0.066 0.000 1.020 21 A HN 2.407 nan 8.150 nan 0.000 0.563 22 G N -2.007 106.767 108.800 -0.044 0.000 2.143 22 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 22 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 22 G C -0.255 174.641 174.900 -0.007 0.000 0.991 22 G CA 0.614 45.703 45.100 -0.019 0.000 0.689 22 G HN 1.470 nan 8.290 nan 0.000 0.522 23 N N 1.114 119.837 118.700 0.039 0.000 2.501 23 N HA 0.520 5.260 4.740 -0.000 0.000 0.245 23 N C 0.384 175.959 175.510 0.109 0.000 0.974 23 N CA 0.164 53.185 53.050 -0.048 0.000 0.941 23 N CB 1.244 39.555 38.487 -0.294 0.000 1.122 23 N HN 0.464 nan 8.380 nan 0.000 0.507 24 S N 1.451 117.183 115.700 0.054 0.000 2.580 24 S HA 0.029 4.499 4.470 -0.000 0.000 0.266 24 S C 1.308 176.029 174.600 0.201 0.000 1.354 24 S CA -0.711 57.565 58.200 0.127 0.000 1.008 24 S CB 0.672 63.923 63.200 0.084 0.000 0.898 24 S HN 0.458 nan 8.310 nan 0.000 0.555 25 L N 2.083 123.456 121.223 0.251 0.000 2.021 25 L HA 0.015 4.355 4.340 -0.000 0.000 0.215 25 L C -0.975 176.039 176.870 0.239 0.000 1.074 25 L CA 2.069 57.088 54.840 0.298 0.000 0.760 25 L CB -1.870 40.297 42.059 0.180 0.000 0.889 25 L HN 0.586 nan 8.230 nan 0.000 0.433 26 P HA -0.136 nan 4.420 nan 0.000 0.218 26 P C 1.190 178.523 177.300 0.055 0.000 1.146 26 P CA 1.402 64.592 63.100 0.150 0.000 0.813 26 P CB -0.232 31.567 31.700 0.165 0.000 0.778 27 N N -1.518 117.179 118.700 -0.004 0.000 2.084 27 N HA -0.151 4.588 4.740 -0.000 0.000 0.190 27 N C 1.666 177.049 175.510 -0.212 0.000 1.030 27 N CA 1.291 54.278 53.050 -0.105 0.000 0.849 27 N CB -0.610 37.691 38.487 -0.310 0.000 1.012 27 N HN 0.319 nan 8.380 nan 0.000 0.423 28 W N 1.145 122.413 121.300 -0.053 0.000 2.418 28 W HA -0.020 4.640 4.660 -0.000 0.000 0.292 28 W C 2.311 178.836 176.519 0.010 0.000 1.213 28 W CA 0.008 57.294 57.345 -0.098 0.000 1.283 28 W CB -0.636 28.758 29.460 -0.109 0.000 1.119 28 W HN -0.182 nan 8.180 nan 0.000 0.542 29 V N -0.364 119.698 119.914 0.246 0.000 2.358 29 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 29 V C 2.194 178.352 176.094 0.106 0.000 1.047 29 V CA 1.679 64.121 62.300 0.237 0.000 1.035 29 V CB -1.285 30.696 31.823 0.264 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 c N 1.120 119.582 118.600 -0.230 0.000 2.413 30 c HA -0.144 4.425 4.570 -0.000 0.000 0.276 30 c C 2.765 176.855 174.090 -0.000 0.000 1.236 30 c CA 1.499 57.483 56.329 -0.575 0.000 1.735 30 c CB -1.077 40.938 42.510 -0.825 0.000 2.031 30 c HN 0.672 nan 8.230 nan 0.000 0.474 31 L N 1.544 122.811 121.223 0.072 0.000 2.083 31 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 31 L C 2.287 179.232 176.870 0.126 0.000 1.083 31 L CA 2.672 57.594 54.840 0.137 0.000 0.752 31 L CB -1.616 40.430 42.059 -0.023 0.000 0.899 31 L HN 0.275 nan 8.230 nan 0.000 0.433 32 S N 0.005 115.781 115.700 0.127 0.000 2.368 32 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 32 S C 1.923 176.419 174.600 -0.173 0.000 1.030 32 S CA 1.664 59.906 58.200 0.070 0.000 0.999 32 S CB -0.399 62.901 63.200 0.167 0.000 0.844 32 S HN 0.605 nan 8.310 nan 0.000 0.459 33 K N -0.070 120.125 120.400 -0.342 0.000 2.002 33 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 33 K C 1.755 177.960 176.600 -0.658 0.000 1.048 33 K CA 1.610 57.379 56.287 -0.864 0.000 0.930 33 K CB -0.228 31.865 32.500 -0.678 0.000 0.714 33 K HN 0.428 nan 8.250 nan 0.000 0.438 34 W N 1.194 122.381 121.300 -0.188 0.000 2.518 34 W HA 0.008 4.668 4.660 -0.000 0.000 0.273 34 W C 2.234 178.720 176.519 -0.056 0.000 1.247 34 W CA -0.031 57.217 57.345 -0.161 0.000 1.288 34 W CB 0.222 29.587 29.460 -0.159 0.000 1.107 34 W HN 0.137 nan 8.180 nan 0.000 0.586 35 E N -0.243 120.055 120.200 0.164 0.000 2.051 35 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 35 E C 1.971 178.613 176.600 0.070 0.000 0.979 35 E CA 1.803 58.306 56.400 0.172 0.000 0.803 35 E CB -0.417 29.424 29.700 0.235 0.000 0.761 35 E HN 0.295 nan 8.360 nan 0.000 0.451 36 S N -1.610 114.073 115.700 -0.028 0.000 2.787 36 S HA 0.160 4.630 4.470 -0.000 0.000 0.255 36 S C 0.426 174.947 174.600 -0.130 0.000 1.051 36 S CA 0.231 58.399 58.200 -0.053 0.000 1.124 36 S CB 0.729 63.911 63.200 -0.031 0.000 1.104 36 S HN -0.033 nan 8.310 nan 0.000 0.623 37 S N 1.004 116.530 115.700 -0.291 0.000 3.672 37 S HA -0.191 4.279 4.470 -0.000 0.000 0.319 37 S C -0.169 174.263 174.600 -0.281 0.000 1.151 37 S CA 0.681 58.637 58.200 -0.408 0.000 0.911 37 S CB -2.476 60.593 63.200 -0.217 0.000 0.939 37 S HN 0.979 nan 8.310 nan 0.000 0.524 38 Y N -2.516 117.753 120.300 -0.051 0.000 4.490 38 Y HA -0.219 4.331 4.550 -0.000 0.000 0.233 38 Y C 0.497 176.408 175.900 0.019 0.000 1.101 38 Y CA 0.663 58.748 58.100 -0.026 0.000 2.010 38 Y CB -2.112 36.362 38.460 0.023 0.000 1.622 38 Y HN 0.658 nan 8.280 nan 0.000 0.675 39 N N 0.785 119.541 118.700 0.094 0.000 2.457 39 N HA 0.265 5.005 4.740 -0.000 0.000 0.250 39 N C 1.041 176.582 175.510 0.052 0.000 0.982 39 N CA 0.411 53.511 53.050 0.083 0.000 0.941 39 N CB 1.151 39.664 38.487 0.044 0.000 1.120 39 N HN 0.236 nan 8.380 nan 0.000 0.505 40 T N 0.846 115.449 114.554 0.082 0.000 2.929 40 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 40 T C 0.874 175.609 174.700 0.059 0.000 1.085 40 T CA 1.243 63.372 62.100 0.048 0.000 1.125 40 T CB -0.118 68.806 68.868 0.093 0.000 0.874 40 T HN 0.605 nan 8.240 nan 0.000 0.494 41 Q N 0.862 120.699 119.800 0.061 0.000 2.320 41 Q HA 0.487 4.826 4.340 -0.000 0.000 0.201 41 Q C 0.740 176.772 176.000 0.053 0.000 0.910 41 Q CA -0.233 55.609 55.803 0.064 0.000 0.946 41 Q CB 0.192 28.961 28.738 0.052 0.000 1.062 41 Q HN 0.697 nan 8.270 nan 0.000 0.503 42 A N 1.790 124.634 122.820 0.041 0.000 2.462 42 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 42 A C 0.412 177.997 177.584 0.001 0.000 1.076 42 A CA 0.230 52.279 52.037 0.020 0.000 0.773 42 A CB 0.214 19.222 19.000 0.014 0.000 1.010 42 A HN 0.235 nan 8.150 nan 0.000 0.493 43 T N -0.286 114.241 114.554 -0.045 0.000 2.916 43 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 43 T C -0.947 173.682 174.700 -0.120 0.000 1.119 43 T CA -0.849 61.158 62.100 -0.155 0.000 1.008 43 T CB 1.514 70.264 68.868 -0.197 0.000 1.129 43 T HN 0.723 nan 8.240 nan 0.000 0.480 44 N N 0.408 119.013 118.700 -0.159 0.000 2.478 44 N HA 0.480 5.220 4.740 -0.000 0.000 0.291 44 N C -1.207 174.247 175.510 -0.093 0.000 1.090 44 N CA -0.624 52.377 53.050 -0.081 0.000 0.911 44 N CB 1.831 40.304 38.487 -0.022 0.000 1.546 44 N HN 0.640 nan 8.380 nan 0.000 0.500 45 R N 2.142 122.607 120.500 -0.059 0.000 2.340 45 R HA 0.424 4.764 4.340 -0.000 0.000 0.300 45 R C -0.771 175.524 176.300 -0.009 0.000 1.069 45 R CA -0.081 55.996 56.100 -0.038 0.000 0.984 45 R CB 0.038 30.325 30.300 -0.022 0.000 1.003 45 R HN 0.684 nan 8.270 nan 0.000 0.459 46 N N -0.252 118.450 118.700 0.003 0.000 2.459 46 N HA 0.152 4.892 4.740 -0.000 0.000 0.288 46 N C 0.507 176.027 175.510 0.016 0.000 1.186 46 N CA -0.208 52.853 53.050 0.018 0.000 0.917 46 N CB 1.547 40.054 38.487 0.033 0.000 1.219 46 N HN 0.729 nan 8.380 nan 0.000 0.525 47 T N -2.555 112.010 114.554 0.018 0.000 2.929 47 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 47 T C 0.945 175.651 174.700 0.011 0.000 1.085 47 T CA 1.329 63.438 62.100 0.015 0.000 1.125 47 T CB -0.330 68.548 68.868 0.016 0.000 0.874 47 T HN 0.667 nan 8.240 nan 0.000 0.494 48 D N 0.485 120.892 120.400 0.012 0.000 2.340 48 D HA 0.235 4.875 4.640 -0.000 0.000 0.220 48 D C 1.641 177.939 176.300 -0.003 0.000 1.039 48 D CA 0.588 54.590 54.000 0.003 0.000 0.866 48 D CB -0.676 40.126 40.800 0.003 0.000 0.913 48 D HN 0.633 nan 8.370 nan 0.000 0.523 49 G N 0.070 108.872 108.800 0.004 0.000 2.175 49 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.244 49 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.244 49 G C 0.385 175.294 174.900 0.014 0.000 0.982 49 G CA 0.366 45.469 45.100 0.005 0.000 0.641 49 G HN 0.830 nan 8.290 nan 0.000 0.527 50 S N -0.368 115.341 115.700 0.015 0.000 2.652 50 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 50 S C -0.094 174.529 174.600 0.039 0.000 1.243 50 S CA 0.550 58.773 58.200 0.038 0.000 0.999 50 S CB 2.297 65.515 63.200 0.029 0.000 0.973 50 S HN 0.672 nan 8.310 nan 0.000 0.544 51 T N 1.631 116.226 114.554 0.067 0.000 2.893 51 T HA 0.475 4.825 4.350 -0.000 0.000 0.293 51 T C -1.586 173.054 174.700 -0.100 0.000 1.027 51 T CA -0.764 61.281 62.100 -0.091 0.000 0.988 51 T CB 1.388 70.106 68.868 -0.250 0.000 1.043 51 T HN 0.650 nan 8.240 nan 0.000 0.461 52 D N 1.557 121.839 120.400 -0.197 0.000 2.177 52 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 52 D C -0.960 175.190 176.300 -0.251 0.000 1.063 52 D CA -0.038 53.940 54.000 -0.037 0.000 0.867 52 D CB 1.235 42.069 40.800 0.057 0.000 1.168 52 D HN 0.441 nan 8.370 nan 0.000 0.445 53 Y N 0.218 120.603 120.300 0.142 0.000 2.391 53 Y HA 0.492 5.042 4.550 -0.001 0.000 0.341 53 Y C 1.077 177.049 175.900 0.120 0.000 0.965 53 Y CA -0.385 57.786 58.100 0.118 0.000 1.067 53 Y CB 2.182 40.710 38.460 0.113 0.000 1.199 53 Y HN 0.668 nan 8.280 nan 0.000 0.450 54 G N 1.975 110.902 108.800 0.210 0.000 2.681 54 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 54 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 54 G C 0.596 175.514 174.900 0.029 0.000 1.353 54 G CA -0.036 45.130 45.100 0.110 0.000 0.872 54 G HN 0.816 nan 8.290 nan 0.000 0.557 55 I N -0.691 119.801 120.570 -0.129 0.000 2.361 55 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 55 I C 2.050 178.004 176.117 -0.272 0.000 1.133 55 I CA 1.771 62.892 61.300 -0.299 0.000 1.413 55 I CB -0.141 37.528 38.000 -0.551 0.000 1.073 55 I HN 0.375 nan 8.210 nan 0.000 0.424 56 F N 0.414 120.438 119.950 0.123 0.000 2.695 56 F HA 0.207 4.733 4.527 -0.001 0.000 0.303 56 F C 0.752 176.792 175.800 0.400 0.000 1.091 56 F CA -0.456 57.662 58.000 0.197 0.000 1.300 56 F CB -0.375 38.748 39.000 0.205 0.000 1.071 56 F HN -0.024 nan 8.300 nan 0.000 0.578 57 Q N 1.144 121.179 119.800 0.391 0.000 2.443 57 Q HA -0.213 4.127 4.340 -0.000 0.000 0.337 57 Q C -0.206 176.020 176.000 0.376 0.000 1.401 57 Q CA 0.584 56.586 55.803 0.332 0.000 0.943 57 Q CB -1.829 27.078 28.738 0.281 0.000 1.177 57 Q HN 0.478 nan 8.270 nan 0.000 0.394 58 I N 1.185 121.988 120.570 0.390 0.000 2.496 58 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 58 I C 1.293 177.643 176.117 0.389 0.000 1.080 58 I CA 0.019 61.511 61.300 0.321 0.000 1.404 58 I CB 0.529 38.698 38.000 0.282 0.000 1.403 58 I HN 0.182 nan 8.210 nan 0.000 0.539 59 N N 3.994 122.943 118.700 0.415 0.000 2.514 59 N HA 0.009 4.748 4.740 -0.000 0.000 0.277 59 N C 0.946 176.710 175.510 0.423 0.000 1.126 59 N CA -0.066 53.229 53.050 0.409 0.000 0.978 59 N CB 1.286 40.005 38.487 0.387 0.000 1.106 59 N HN 0.704 nan 8.380 nan 0.000 0.461 60 S N 3.203 119.096 115.700 0.323 0.000 2.561 60 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 60 S C 1.663 176.271 174.600 0.014 0.000 0.977 60 S CA 0.222 58.550 58.200 0.212 0.000 0.926 60 S CB 0.073 63.449 63.200 0.293 0.000 0.769 60 S HN 0.674 nan 8.310 nan 0.000 0.533 61 R N -0.414 120.024 120.500 -0.102 0.000 2.115 61 R HA 0.064 4.403 4.340 -0.000 0.000 0.226 61 R C 1.126 177.004 176.300 -0.704 0.000 1.100 61 R CA 1.396 57.231 56.100 -0.441 0.000 0.980 61 R CB -0.105 29.785 30.300 -0.684 0.000 0.875 61 R HN 0.584 nan 8.270 nan 0.000 0.445 62 Y N -3.172 116.963 120.300 -0.275 0.000 2.609 62 Y HA 0.122 4.672 4.550 -0.001 0.000 0.281 62 Y C 1.172 176.614 175.900 -0.764 0.000 1.132 62 Y CA 0.020 57.718 58.100 -0.671 0.000 1.264 62 Y CB -0.046 37.664 38.460 -1.250 0.000 1.325 62 Y HN 0.026 nan 8.280 nan 0.000 0.514 63 W N -0.409 120.987 121.300 0.161 0.000 2.907 63 W HA 0.319 4.979 4.660 -0.000 0.000 0.271 63 W C 0.390 176.938 176.519 0.050 0.000 1.253 63 W CA -0.215 57.187 57.345 0.095 0.000 1.501 63 W CB 0.255 29.772 29.460 0.094 0.000 1.047 63 W HN -0.004 nan 8.180 nan 0.000 0.610 64 c N -1.091 117.627 118.600 0.196 0.000 3.171 64 c HA 0.610 5.180 4.570 -0.000 0.000 0.308 64 c C -0.871 173.220 174.090 0.002 0.000 1.334 64 c CA -1.117 55.260 56.329 0.080 0.000 1.473 64 c CB 1.417 43.956 42.510 0.047 0.000 1.866 64 c HN 0.093 nan 8.230 nan 0.000 0.465 65 D N 0.844 121.222 120.400 -0.036 0.000 2.317 65 D HA 0.429 5.069 4.640 -0.000 0.000 0.234 65 D C 0.249 176.499 176.300 -0.084 0.000 1.112 65 D CA 0.134 54.106 54.000 -0.047 0.000 0.840 65 D CB 0.969 41.749 40.800 -0.034 0.000 1.078 65 D HN 0.749 nan 8.370 nan 0.000 0.486 66 D N 2.286 122.652 120.400 -0.057 0.000 2.469 66 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 66 D C 1.462 177.764 176.300 0.003 0.000 1.135 66 D CA 0.259 54.228 54.000 -0.051 0.000 0.834 66 D CB -0.122 40.682 40.800 0.008 0.000 1.009 66 D HN 0.578 nan 8.370 nan 0.000 0.507 67 G N 2.140 110.938 108.800 -0.004 0.000 2.196 67 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.268 67 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.268 67 G C 0.943 175.849 174.900 0.010 0.000 0.975 67 G CA 0.708 45.808 45.100 0.001 0.000 0.648 67 G HN 0.662 nan 8.290 nan 0.000 0.538 68 R N -1.006 119.508 120.500 0.023 0.000 2.590 68 R HA 0.366 4.706 4.340 -0.000 0.000 0.410 68 R C -0.326 175.985 176.300 0.019 0.000 1.010 68 R CA 0.246 56.360 56.100 0.023 0.000 1.155 68 R CB 0.112 30.435 30.300 0.038 0.000 1.455 68 R HN 0.190 nan 8.270 nan 0.000 0.567 69 T N 3.746 118.306 114.554 0.009 0.000 2.758 69 T HA 0.388 4.737 4.350 -0.000 0.000 0.285 69 T C -2.540 172.137 174.700 -0.038 0.000 0.981 69 T CA -1.536 60.559 62.100 -0.009 0.000 0.965 69 T CB 1.823 70.686 68.868 -0.008 0.000 0.927 69 T HN 0.083 nan 8.240 nan 0.000 0.448 70 P HA 0.344 nan 4.420 nan 0.000 0.276 70 P C 0.825 178.076 177.300 -0.082 0.000 1.230 70 P CA 0.041 63.111 63.100 -0.050 0.000 0.776 70 P CB 0.486 32.164 31.700 -0.036 0.000 0.888 71 G N 1.656 110.407 108.800 -0.082 0.000 2.273 71 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.280 71 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.280 71 G C 0.366 175.170 174.900 -0.161 0.000 1.047 71 G CA 0.021 45.058 45.100 -0.107 0.000 0.869 71 G HN 0.882 nan 8.290 nan 0.000 0.502 72 A N -0.870 121.863 122.820 -0.144 0.000 2.322 72 A HA 0.794 5.114 4.320 -0.000 0.000 0.269 72 A C 1.215 178.707 177.584 -0.153 0.000 1.094 72 A CA 0.106 52.036 52.037 -0.178 0.000 0.807 72 A CB 0.675 19.603 19.000 -0.120 0.000 1.047 72 A HN 0.166 nan 8.150 nan 0.000 0.487 73 K N 0.489 120.778 120.400 -0.186 0.000 2.399 73 K HA 0.056 4.376 4.320 -0.000 0.000 0.196 73 K C 0.123 176.662 176.600 -0.101 0.000 1.117 73 K CA 0.255 56.457 56.287 -0.141 0.000 0.965 73 K CB 0.005 32.402 32.500 -0.172 0.000 0.983 73 K HN 0.841 nan 8.250 nan 0.000 0.531 74 N N 1.670 120.314 118.700 -0.093 0.000 2.667 74 N HA -0.153 4.586 4.740 -0.000 0.000 0.263 74 N C 0.512 176.027 175.510 0.008 0.000 1.038 74 N CA 0.388 53.425 53.050 -0.021 0.000 0.749 74 N CB -1.289 37.190 38.487 -0.013 0.000 0.892 74 N HN -0.113 nan 8.380 nan 0.000 0.546 75 V N -0.142 119.774 119.914 0.004 0.000 2.453 75 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 75 V C 2.291 178.499 176.094 0.190 0.000 1.048 75 V CA 1.871 64.214 62.300 0.071 0.000 1.049 75 V CB -0.287 31.514 31.823 -0.037 0.000 0.672 75 V HN 0.799 nan 8.190 nan 0.000 0.457 76 c N 0.506 119.270 118.600 0.273 0.000 2.472 76 c HA 0.261 4.831 4.570 -0.000 0.000 0.278 76 c C 1.898 176.055 174.090 0.112 0.000 1.447 76 c CA 0.373 56.825 56.329 0.206 0.000 1.773 76 c CB -1.505 41.137 42.510 0.219 0.000 1.793 76 c HN 0.844 nan 8.230 nan 0.000 0.544 77 G N 1.581 110.433 108.800 0.086 0.000 2.272 77 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.280 77 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.280 77 G C -0.222 174.699 174.900 0.035 0.000 1.067 77 G CA 0.684 45.813 45.100 0.048 0.000 0.902 77 G HN 0.802 nan 8.290 nan 0.000 0.500 78 I N -4.326 116.266 120.570 0.036 0.000 3.174 78 I HA 0.829 4.999 4.170 -0.000 0.000 0.313 78 I C -0.104 176.007 176.117 -0.010 0.000 1.155 78 I CA -1.968 59.342 61.300 0.016 0.000 0.977 78 I CB 1.535 39.551 38.000 0.026 0.000 1.248 78 I HN -0.131 nan 8.210 nan 0.000 0.453 79 R N 1.164 121.646 120.500 -0.030 0.000 2.357 79 R HA 0.317 4.657 4.340 -0.000 0.000 0.296 79 R C 0.388 176.614 176.300 -0.123 0.000 1.052 79 R CA -0.499 55.561 56.100 -0.068 0.000 0.988 79 R CB 1.218 31.483 30.300 -0.057 0.000 1.025 79 R HN 0.892 nan 8.270 nan 0.000 0.469 80 c N 0.844 119.292 118.600 -0.253 0.000 2.419 80 c HA -0.133 4.437 4.570 -0.000 0.000 0.281 80 c C 2.648 176.508 174.090 -0.384 0.000 1.336 80 c CA 1.305 57.335 56.329 -0.497 0.000 1.770 80 c CB -0.980 40.786 42.510 -1.239 0.000 1.929 80 c HN 0.899 nan 8.230 nan 0.000 0.509 81 S N 1.138 116.702 115.700 -0.227 0.000 2.400 81 S HA -0.282 4.188 4.470 -0.000 0.000 0.232 81 S C 1.558 176.145 174.600 -0.021 0.000 1.025 81 S CA 1.429 59.585 58.200 -0.073 0.000 0.993 81 S CB -0.657 62.520 63.200 -0.038 0.000 0.808 81 S HN 0.776 nan 8.310 nan 0.000 0.478 82 Q N 0.498 120.281 119.800 -0.029 0.000 2.364 82 Q HA 0.201 4.541 4.340 -0.000 0.000 0.207 82 Q C 1.673 177.688 176.000 0.025 0.000 0.970 82 Q CA 0.739 56.542 55.803 0.001 0.000 0.888 82 Q CB -0.368 28.369 28.738 -0.000 0.000 0.951 82 Q HN 0.593 nan 8.270 nan 0.000 0.469 83 L N -0.089 121.154 121.223 0.033 0.000 2.592 83 L HA 0.054 4.394 4.340 -0.000 0.000 0.227 83 L C 1.374 178.303 176.870 0.098 0.000 1.127 83 L CA 0.192 55.081 54.840 0.083 0.000 0.884 83 L CB 0.213 42.351 42.059 0.132 0.000 1.065 83 L HN 0.221 nan 8.230 nan 0.000 0.457 84 L N -0.829 120.448 121.223 0.089 0.000 2.640 84 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 84 L C 1.227 178.138 176.870 0.069 0.000 1.123 84 L CA -0.120 54.778 54.840 0.096 0.000 0.900 84 L CB -0.136 41.998 42.059 0.126 0.000 1.146 84 L HN 0.254 nan 8.230 nan 0.000 0.484 85 T N -4.078 110.510 114.554 0.057 0.000 2.860 85 T HA 0.042 4.392 4.350 -0.000 0.000 0.299 85 T C 0.851 175.594 174.700 0.072 0.000 1.045 85 T CA -0.539 61.592 62.100 0.052 0.000 1.071 85 T CB 1.238 70.129 68.868 0.040 0.000 0.985 85 T HN -0.018 nan 8.240 nan 0.000 0.537 86 D N 0.328 120.772 120.400 0.073 0.000 2.144 86 D HA -0.027 4.612 4.640 -0.000 0.000 0.200 86 D C 0.543 176.939 176.300 0.160 0.000 0.978 86 D CA 1.052 55.118 54.000 0.110 0.000 0.833 86 D CB -0.480 40.341 40.800 0.035 0.000 0.961 86 D HN 0.821 nan 8.370 nan 0.000 0.470 87 D N -0.069 120.386 120.400 0.093 0.000 2.371 87 D HA 0.004 4.644 4.640 -0.000 0.000 0.256 87 D C 0.756 177.088 176.300 0.054 0.000 1.193 87 D CA -0.287 53.759 54.000 0.076 0.000 0.881 87 D CB 0.652 41.477 40.800 0.043 0.000 1.143 87 D HN -0.246 nan 8.370 nan 0.000 0.473 88 L N 3.490 124.733 121.223 0.032 0.000 2.492 88 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 88 L C 2.201 179.067 176.870 -0.006 0.000 1.132 88 L CA 0.832 55.657 54.840 -0.024 0.000 0.850 88 L CB -0.883 41.108 42.059 -0.114 0.000 0.966 88 L HN 0.583 nan 8.230 nan 0.000 0.454 89 T N -0.718 113.834 114.554 -0.004 0.000 2.592 89 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 89 T C 2.004 176.698 174.700 -0.010 0.000 1.060 89 T CA 2.090 64.181 62.100 -0.014 0.000 1.167 89 T CB -0.381 68.482 68.868 -0.007 0.000 0.863 89 T HN 0.147 nan 8.240 nan 0.000 0.431 90 V N 1.509 121.427 119.914 0.008 0.000 2.358 90 V HA -0.123 3.996 4.120 -0.000 0.000 0.246 90 V C 2.863 178.979 176.094 0.037 0.000 1.047 90 V CA 1.544 63.853 62.300 0.016 0.000 1.035 90 V CB -1.289 30.547 31.823 0.022 0.000 0.658 90 V HN 0.567 nan 8.190 nan 0.000 0.452 91 A N 0.153 123.015 122.820 0.071 0.000 1.883 91 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 91 A C 2.205 179.898 177.584 0.182 0.000 1.186 91 A CA 2.079 54.218 52.037 0.169 0.000 0.624 91 A CB -0.574 18.526 19.000 0.166 0.000 0.822 91 A HN 0.490 nan 8.150 nan 0.000 0.444 92 I N -1.040 119.590 120.570 0.100 0.000 2.179 92 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 92 I C 2.750 178.727 176.117 -0.233 0.000 1.088 92 I CA 1.823 63.063 61.300 -0.099 0.000 1.357 92 I CB -0.340 37.580 38.000 -0.133 0.000 1.051 92 I HN 0.413 nan 8.210 nan 0.000 0.409 93 R N 0.331 120.745 120.500 -0.143 0.000 2.091 93 R HA -0.251 4.089 4.340 -0.000 0.000 0.238 93 R C 2.546 178.773 176.300 -0.122 0.000 1.136 93 R CA 2.216 58.231 56.100 -0.142 0.000 0.959 93 R CB -0.611 29.646 30.300 -0.072 0.000 0.856 93 R HN 0.493 nan 8.270 nan 0.000 0.437 94 c N 0.179 118.741 118.600 -0.063 0.000 2.466 94 c HA 0.153 4.723 4.570 -0.000 0.000 0.278 94 c C 2.891 176.900 174.090 -0.135 0.000 1.288 94 c CA 0.782 57.087 56.329 -0.040 0.000 1.722 94 c CB -0.939 41.598 42.510 0.044 0.000 2.017 94 c HN 0.670 nan 8.230 nan 0.000 0.488 95 A N 0.395 123.114 122.820 -0.168 0.000 1.933 95 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 95 A C 2.205 179.652 177.584 -0.229 0.000 1.175 95 A CA 1.830 53.734 52.037 -0.222 0.000 0.628 95 A CB -0.583 17.979 19.000 -0.730 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.444 96 K N -0.960 119.208 120.400 -0.386 0.000 2.097 96 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 96 K C 2.327 178.879 176.600 -0.080 0.000 1.049 96 K CA 1.555 57.583 56.287 -0.432 0.000 0.933 96 K CB -0.128 31.913 32.500 -0.764 0.000 0.717 96 K HN 0.352 nan 8.250 nan 0.000 0.442 97 R N 1.249 121.697 120.500 -0.087 0.000 2.075 97 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 97 R C 1.874 178.122 176.300 -0.086 0.000 1.126 97 R CA 1.274 57.371 56.100 -0.006 0.000 0.963 97 R CB -0.712 29.615 30.300 0.044 0.000 0.858 97 R HN -0.047 nan 8.270 nan 0.000 0.435 98 V N 0.810 120.499 119.914 -0.374 0.000 2.287 98 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 98 V C 2.263 178.224 176.094 -0.222 0.000 1.053 98 V CA 1.893 63.741 62.300 -0.753 0.000 1.027 98 V CB -0.616 30.512 31.823 -1.159 0.000 0.646 98 V HN 0.426 nan 8.190 nan 0.000 0.447 99 V N -1.947 118.000 119.914 0.054 0.000 3.078 99 V HA -0.072 4.048 4.120 -0.000 0.000 0.265 99 V C 1.989 178.150 176.094 0.112 0.000 1.122 99 V CA 1.327 63.724 62.300 0.161 0.000 1.141 99 V CB -1.012 31.008 31.823 0.328 0.000 0.735 99 V HN 0.481 nan 8.190 nan 0.000 0.498 100 L N -0.264 121.027 121.223 0.113 0.000 2.395 100 L HA 0.132 4.472 4.340 -0.000 0.000 0.218 100 L C 0.993 177.906 176.870 0.071 0.000 1.130 100 L CA 0.456 55.354 54.840 0.096 0.000 0.826 100 L CB -0.516 41.612 42.059 0.116 0.000 0.941 100 L HN 0.321 nan 8.230 nan 0.000 0.451 101 D N -0.170 120.279 120.400 0.082 0.000 2.360 101 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 101 D C -1.266 175.054 176.300 0.033 0.000 1.184 101 D CA -1.381 52.667 54.000 0.081 0.000 0.930 101 D CB 0.593 41.478 40.800 0.142 0.000 1.161 101 D HN -0.211 nan 8.370 nan 0.000 0.447 102 P HA -0.156 nan 4.420 nan 0.000 0.216 102 P C 0.529 177.825 177.300 -0.007 0.000 1.154 102 P CA 1.221 64.324 63.100 0.004 0.000 0.865 102 P CB 0.200 31.901 31.700 0.002 0.000 0.789 103 N N -1.185 117.506 118.700 -0.015 0.000 2.550 103 N HA 0.009 4.749 4.740 -0.000 0.000 0.186 103 N C 1.361 176.842 175.510 -0.048 0.000 1.110 103 N CA 1.271 54.306 53.050 -0.025 0.000 0.912 103 N CB -0.725 37.741 38.487 -0.034 0.000 0.968 103 N HN 0.153 nan 8.380 nan 0.000 0.448 104 G N 1.733 110.505 108.800 -0.048 0.000 2.596 104 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.295 104 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.295 104 G C 0.879 175.719 174.900 -0.100 0.000 1.240 104 G CA 0.272 45.328 45.100 -0.074 0.000 0.985 104 G HN 0.341 nan 8.290 nan 0.000 0.555 105 I N 2.241 122.633 120.570 -0.298 0.000 2.916 105 I HA 0.128 4.297 4.170 -0.000 0.000 0.267 105 I C 2.536 178.435 176.117 -0.364 0.000 1.263 105 I CA 1.739 62.751 61.300 -0.480 0.000 1.471 105 I CB -0.478 36.762 38.000 -1.266 0.000 1.089 105 I HN 0.629 nan 8.210 nan 0.000 0.468 106 G N 0.048 108.714 108.800 -0.224 0.000 2.625 106 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.214 106 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.214 106 G C 1.615 176.567 174.900 0.086 0.000 1.132 106 G CA 0.541 45.702 45.100 0.100 0.000 0.782 106 G HN 0.517 nan 8.290 nan 0.000 0.538 107 A N -0.257 122.546 122.820 -0.029 0.000 2.067 107 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 107 A C 0.902 178.350 177.584 -0.226 0.000 1.158 107 A CA 0.055 51.960 52.037 -0.220 0.000 0.661 107 A CB -0.180 18.504 19.000 -0.526 0.000 0.801 107 A HN 0.411 nan 8.150 nan 0.000 0.452 108 W N 0.157 121.480 121.300 0.040 0.000 2.332 108 W HA 0.357 5.017 4.660 -0.000 0.000 0.306 108 W C 0.712 177.333 176.519 0.171 0.000 1.149 108 W CA -0.747 56.666 57.345 0.115 0.000 1.271 108 W CB 1.184 30.715 29.460 0.118 0.000 1.243 108 W HN -0.020 nan 8.180 nan 0.000 0.459 109 V N 3.880 123.970 119.914 0.293 0.000 2.343 109 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 109 V C 2.277 178.498 176.094 0.212 0.000 1.051 109 V CA 2.599 65.021 62.300 0.203 0.000 1.036 109 V CB -1.071 30.836 31.823 0.140 0.000 0.654 109 V HN 0.730 nan 8.190 nan 0.000 0.451 110 A N -1.031 121.971 122.820 0.304 0.000 1.933 110 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 110 A C 1.943 179.675 177.584 0.248 0.000 1.175 110 A CA 1.844 54.074 52.037 0.322 0.000 0.628 110 A CB -0.846 18.404 19.000 0.416 0.000 0.814 110 A HN 0.747 nan 8.150 nan 0.000 0.444 111 W N 0.781 122.156 121.300 0.125 0.000 2.355 111 W HA -0.163 4.497 4.660 -0.001 0.000 0.309 111 W C 2.375 178.868 176.519 -0.043 0.000 1.206 111 W CA 1.958 59.310 57.345 0.011 0.000 1.284 111 W CB -0.156 29.298 29.460 -0.011 0.000 1.145 111 W HN 0.207 nan 8.180 nan 0.000 0.502 112 R N -0.268 120.290 120.500 0.098 0.000 2.091 112 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 112 R C 2.078 178.182 176.300 -0.326 0.000 1.136 112 R CA 1.767 57.787 56.100 -0.134 0.000 0.959 112 R CB -1.110 29.236 30.300 0.077 0.000 0.856 112 R HN 0.287 nan 8.270 nan 0.000 0.437 113 L N -0.538 120.497 121.223 -0.312 0.000 2.068 113 L HA -0.064 4.275 4.340 -0.000 0.000 0.204 113 L C 1.513 177.949 176.870 -0.724 0.000 1.076 113 L CA 1.936 56.469 54.840 -0.511 0.000 0.753 113 L CB -0.180 41.552 42.059 -0.544 0.000 0.910 113 L HN 0.134 nan 8.230 nan 0.000 0.439 114 H N -3.356 115.412 119.070 -0.504 0.000 2.654 114 H HA 0.155 4.711 4.556 -0.000 0.000 0.264 114 H C 1.768 176.753 175.328 -0.572 0.000 0.954 114 H CA 0.706 56.325 56.048 -0.714 0.000 1.199 114 H CB 0.271 29.182 29.762 -1.419 0.000 1.446 114 H HN 0.312 nan 8.280 nan 0.000 0.516 115 c N -0.691 117.605 118.600 -0.506 0.000 2.628 115 c HA 0.081 4.651 4.570 -0.000 0.000 0.393 115 c C 1.036 174.683 174.090 -0.739 0.000 1.328 115 c CA -0.350 55.650 56.329 -0.548 0.000 2.079 115 c CB -0.228 41.926 42.510 -0.593 0.000 2.663 115 c HN 0.465 nan 8.230 nan 0.000 0.557 116 Q N 2.220 121.309 119.800 -1.186 0.000 2.263 116 Q HA -0.003 4.337 4.340 -0.000 0.000 0.289 116 Q C 0.068 175.779 176.000 -0.481 0.000 1.061 116 Q CA 0.805 55.965 55.803 -1.072 0.000 0.927 116 Q CB 0.142 28.200 28.738 -1.133 0.000 1.154 116 Q HN 0.544 nan 8.270 nan 0.000 0.378 117 N N 1.375 119.897 118.700 -0.297 0.000 2.909 117 N HA -0.169 4.571 4.740 -0.000 0.000 0.242 117 N C -1.029 174.412 175.510 -0.116 0.000 0.975 117 N CA 1.198 54.156 53.050 -0.154 0.000 0.921 117 N CB -0.562 37.838 38.487 -0.145 0.000 1.112 117 N HN 0.641 nan 8.380 nan 0.000 0.581 118 Q N 0.660 120.383 119.800 -0.128 0.000 2.199 118 Q HA 0.355 4.695 4.340 -0.000 0.000 0.232 118 Q C -0.137 175.867 176.000 0.006 0.000 0.969 118 Q CA -0.362 55.406 55.803 -0.057 0.000 0.925 118 Q CB 0.694 29.405 28.738 -0.045 0.000 1.198 118 Q HN 0.148 nan 8.270 nan 0.000 0.494 119 D N 0.610 121.036 120.400 0.044 0.000 2.365 119 D HA 0.171 4.811 4.640 -0.000 0.000 0.237 119 D C 0.124 176.513 176.300 0.148 0.000 1.190 119 D CA 0.013 54.056 54.000 0.072 0.000 0.867 119 D CB 0.187 41.016 40.800 0.049 0.000 1.050 119 D HN 0.355 nan 8.370 nan 0.000 0.491 120 L N 3.835 125.163 121.223 0.175 0.000 2.667 120 L HA 0.200 4.539 4.340 -0.000 0.000 0.232 120 L C 2.218 179.267 176.870 0.299 0.000 1.138 120 L CA -0.446 54.592 54.840 0.330 0.000 0.921 120 L CB -0.118 42.073 42.059 0.219 0.000 1.180 120 L HN 0.365 nan 8.230 nan 0.000 0.487 121 R N 1.059 121.659 120.500 0.166 0.000 2.103 121 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 121 R C 2.499 178.856 176.300 0.095 0.000 1.142 121 R CA 1.943 58.112 56.100 0.115 0.000 0.960 121 R CB -0.666 29.675 30.300 0.069 0.000 0.858 121 R HN 0.494 nan 8.270 nan 0.000 0.439 122 S N -0.525 115.199 115.700 0.040 0.000 2.440 122 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 122 S C 1.874 176.406 174.600 -0.113 0.000 1.010 122 S CA 0.904 59.063 58.200 -0.070 0.000 0.972 122 S CB -0.509 62.594 63.200 -0.162 0.000 0.774 122 S HN 0.355 nan 8.310 nan 0.000 0.501 123 Y N 1.769 122.124 120.300 0.092 0.000 2.439 123 Y HA 0.076 4.626 4.550 -0.001 0.000 0.292 123 Y C 2.340 178.289 175.900 0.083 0.000 1.130 123 Y CA 0.898 59.064 58.100 0.109 0.000 1.254 123 Y CB -0.005 38.544 38.460 0.147 0.000 1.000 123 Y HN 0.408 nan 8.280 nan 0.000 0.554 124 V N -3.789 116.236 119.914 0.185 0.000 3.477 124 V HA 0.570 4.690 4.120 -0.000 0.000 0.297 124 V C 0.860 176.994 176.094 0.068 0.000 1.433 124 V CA -0.414 61.958 62.300 0.120 0.000 1.052 124 V CB -0.858 31.042 31.823 0.128 0.000 0.895 124 V HN 0.087 nan 8.190 nan 0.000 0.438 125 A N 1.226 124.076 122.820 0.050 0.000 2.520 125 A HA 0.494 4.814 4.320 -0.000 0.000 0.245 125 A C 1.699 179.291 177.584 0.013 0.000 1.072 125 A CA 0.932 52.983 52.037 0.024 0.000 0.761 125 A CB -0.691 18.313 19.000 0.006 0.000 1.004 125 A HN 2.011 nan 8.150 nan 0.000 0.499 126 G N 0.695 109.503 108.800 0.012 0.000 2.162 126 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 126 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 126 G C 0.862 175.766 174.900 0.007 0.000 0.976 126 G CA 0.632 45.736 45.100 0.006 0.000 0.655 126 G HN 1.069 nan 8.290 nan 0.000 0.533 127 c N 0.105 118.714 118.600 0.014 0.000 2.533 127 c HA 0.519 5.089 4.570 -0.000 0.000 0.272 127 c C 2.442 176.540 174.090 0.014 0.000 1.371 127 c CA 0.872 57.209 56.329 0.013 0.000 1.758 127 c CB -0.844 41.679 42.510 0.022 0.000 1.972 127 c HN 2.073 nan 8.230 nan 0.000 0.522 128 G N 1.078 109.888 108.800 0.017 0.000 2.160 128 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.251 128 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.251 128 G C 0.059 174.971 174.900 0.019 0.000 1.008 128 G CA 0.679 45.788 45.100 0.016 0.000 0.724 128 G HN 0.965 nan 8.290 nan 0.000 0.514 129 V N 0.000 119.929 119.914 0.026 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.318 62.300 0.029 0.000 1.235 129 V CB 0.000 31.841 31.823 0.031 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556