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 1ksg_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMGLLTILKK MKQKERELRL LMLGLDNAGK TTILKKFNGE DVDTISPTLG DATA SEQUENCE FNIKTLEHRG FKLNIWDVGG QKSLRSYWRN YFESTDGLIW VVDSADRQRM DATA SEQUENCE QDCQRELQSL LVEERLAGAT LLIFANKQDL PGALSCNAIQ EALELDSIRS DATA SEQUENCE HHWRIQGCSA VTGEDLLPGI DWLLDDISSR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.004 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 1 M N 2.330 121.927 119.600 -0.004 0.000 2.239 1 M HA 0.326 4.846 4.480 0.066 0.000 0.348 1 M C 1.680 177.977 176.300 -0.006 0.000 1.239 1 M CA 0.816 56.113 55.300 -0.005 0.000 1.114 1 M CB 0.897 33.495 32.600 -0.004 0.000 1.641 1 M HN 0.383 nan 8.290 nan 0.000 0.453 2 G N 4.082 112.878 108.800 -0.006 0.000 2.505 2 G HA2 -0.287 3.712 3.960 0.066 0.000 0.220 2 G HA3 -0.287 3.712 3.960 0.066 0.000 0.220 2 G C 1.045 175.940 174.900 -0.009 0.000 1.145 2 G CA 1.170 46.266 45.100 -0.007 0.000 0.761 2 G HN 0.708 nan 8.290 nan 0.000 0.571 3 L N 0.193 121.411 121.223 -0.008 0.000 2.079 3 L HA 0.026 4.406 4.340 0.066 0.000 0.210 3 L C 2.566 179.430 176.870 -0.010 0.000 1.081 3 L CA 1.748 56.583 54.840 -0.009 0.000 0.752 3 L CB -0.478 41.576 42.059 -0.008 0.000 0.896 3 L HN 0.276 nan 8.230 nan 0.000 0.433 4 L N -1.060 120.158 121.223 -0.008 0.000 1.994 4 L HA -0.216 4.164 4.340 0.066 0.000 0.208 4 L C 2.515 179.380 176.870 -0.009 0.000 1.071 4 L CA 2.298 57.133 54.840 -0.008 0.000 0.745 4 L CB -0.693 41.362 42.059 -0.006 0.000 0.892 4 L HN 0.552 nan 8.230 nan 0.000 0.431 5 T N -1.997 112.552 114.554 -0.009 0.000 2.821 5 T HA -0.200 4.190 4.350 0.066 0.000 0.267 5 T C 2.010 176.702 174.700 -0.013 0.000 1.046 5 T CA 1.226 63.320 62.100 -0.010 0.000 1.139 5 T CB -0.648 68.214 68.868 -0.009 0.000 0.871 5 T HN 0.309 nan 8.240 nan 0.000 0.454 6 I N 1.279 121.841 120.570 -0.014 0.000 2.252 6 I HA -0.023 4.187 4.170 0.066 0.000 0.245 6 I C 2.181 178.286 176.117 -0.021 0.000 1.102 6 I CA 1.215 62.504 61.300 -0.017 0.000 1.385 6 I CB -0.652 37.338 38.000 -0.017 0.000 1.064 6 I HN 0.306 nan 8.210 nan 0.000 0.414 7 L N 0.539 121.750 121.223 -0.019 0.000 2.027 7 L HA -0.213 4.166 4.340 0.066 0.000 0.206 7 L C 2.657 179.514 176.870 -0.021 0.000 1.074 7 L CA 1.293 56.121 54.840 -0.021 0.000 0.745 7 L CB -0.797 41.252 42.059 -0.017 0.000 0.898 7 L HN 0.204 nan 8.230 nan 0.000 0.433 8 K N 0.989 121.379 120.400 -0.017 0.000 2.103 8 K HA -0.260 4.099 4.320 0.066 0.000 0.207 8 K C 2.174 178.763 176.600 -0.019 0.000 1.048 8 K CA 1.673 57.951 56.287 -0.015 0.000 0.930 8 K CB 0.051 32.544 32.500 -0.011 0.000 0.716 8 K HN 0.099 nan 8.250 nan 0.000 0.444 9 K N 0.487 120.875 120.400 -0.020 0.000 2.097 9 K HA -0.079 4.280 4.320 0.066 0.000 0.205 9 K C 2.216 178.798 176.600 -0.031 0.000 1.050 9 K CA 1.082 57.355 56.287 -0.023 0.000 0.938 9 K CB -0.057 32.431 32.500 -0.021 0.000 0.718 9 K HN 0.105 nan 8.250 nan 0.000 0.442 10 M N 0.628 120.207 119.600 -0.035 0.000 2.117 10 M HA -0.210 4.310 4.480 0.066 0.000 0.262 10 M C 2.096 178.364 176.300 -0.053 0.000 1.065 10 M CA 1.720 56.992 55.300 -0.047 0.000 1.114 10 M CB -0.021 32.551 32.600 -0.047 0.000 1.361 10 M HN 0.024 nan 8.290 nan 0.000 0.408 11 K N -0.333 120.043 120.400 -0.041 0.000 2.057 11 K HA -0.193 4.167 4.320 0.066 0.000 0.206 11 K C 1.953 178.533 176.600 -0.034 0.000 1.050 11 K CA 1.566 57.830 56.287 -0.037 0.000 0.935 11 K CB -0.109 32.377 32.500 -0.024 0.000 0.715 11 K HN 0.449 nan 8.250 nan 0.000 0.439 12 Q N 0.490 120.273 119.800 -0.028 0.000 2.112 12 Q HA -0.199 4.181 4.340 0.066 0.000 0.206 12 Q C 1.006 176.989 176.000 -0.030 0.000 0.987 12 Q CA 2.015 57.804 55.803 -0.023 0.000 0.858 12 Q CB -0.034 28.692 28.738 -0.019 0.000 0.905 12 Q HN 0.362 nan 8.270 nan 0.000 0.420 13 K N 0.457 120.831 120.400 -0.043 0.000 2.684 13 K HA 0.194 4.554 4.320 0.066 0.000 0.215 13 K C -0.643 175.908 176.600 -0.081 0.000 1.073 13 K CA -0.056 56.200 56.287 -0.053 0.000 1.197 13 K CB 0.327 32.795 32.500 -0.053 0.000 0.955 13 K HN 0.001 nan 8.250 nan 0.000 0.473 14 E N 2.010 122.161 120.200 -0.082 0.000 2.283 14 E HA 0.108 4.498 4.350 0.066 0.000 0.278 14 E C -0.706 175.841 176.600 -0.087 0.000 1.027 14 E CA -0.691 55.632 56.400 -0.128 0.000 0.843 14 E CB 1.349 30.985 29.700 -0.107 0.000 1.062 14 E HN 0.225 nan 8.360 nan 0.000 0.401 15 R N 2.368 122.790 120.500 -0.130 0.000 2.590 15 R HA 0.019 4.399 4.340 0.066 0.000 0.274 15 R C -0.238 176.132 176.300 0.117 0.000 1.061 15 R CA 0.217 56.320 56.100 0.004 0.000 1.081 15 R CB 0.600 30.930 30.300 0.050 0.000 0.984 15 R HN 0.535 nan 8.270 nan 0.000 0.448 16 E N 3.438 123.706 120.200 0.114 0.000 2.204 16 E HA 0.365 4.755 4.350 0.066 0.000 0.276 16 E C -1.010 175.672 176.600 0.137 0.000 0.974 16 E CA -0.587 55.888 56.400 0.124 0.000 0.815 16 E CB 1.077 30.827 29.700 0.084 0.000 1.119 16 E HN 0.410 nan 8.360 nan 0.000 0.393 17 L N 2.828 124.128 121.223 0.128 0.000 2.422 17 L HA 0.534 4.913 4.340 0.066 0.000 0.264 17 L C -0.396 176.524 176.870 0.084 0.000 0.984 17 L CA -0.877 54.010 54.840 0.078 0.000 0.819 17 L CB 2.198 44.263 42.059 0.010 0.000 1.330 17 L HN 0.392 nan 8.230 nan 0.000 0.410 18 R N 3.109 123.649 120.500 0.065 0.000 2.246 18 R HA 0.623 5.003 4.340 0.066 0.000 0.332 18 R C -1.580 174.758 176.300 0.063 0.000 0.974 18 R CA -0.493 55.663 56.100 0.095 0.000 0.837 18 R CB 0.727 31.041 30.300 0.024 0.000 1.145 18 R HN 0.592 nan 8.270 nan 0.000 0.467 19 L N 5.412 126.709 121.223 0.122 0.000 2.296 19 L HA 0.433 4.813 4.340 0.066 0.000 0.286 19 L C -0.738 176.219 176.870 0.145 0.000 1.023 19 L CA -1.169 53.727 54.840 0.093 0.000 0.812 19 L CB 1.623 43.730 42.059 0.079 0.000 1.223 19 L HN 0.444 nan 8.230 nan 0.000 0.421 20 L N 4.810 126.085 121.223 0.087 0.000 2.287 20 L HA 0.505 4.885 4.340 0.066 0.000 0.287 20 L C -0.396 176.516 176.870 0.071 0.000 1.022 20 L CA -0.160 54.733 54.840 0.089 0.000 0.814 20 L CB 1.447 43.540 42.059 0.056 0.000 1.217 20 L HN 0.635 nan 8.230 nan 0.000 0.420 21 M N 6.427 126.069 119.600 0.071 0.000 2.066 21 M HA 0.552 5.072 4.480 0.066 0.000 0.340 21 M C -1.755 174.496 176.300 -0.082 0.000 1.053 21 M CA -0.147 55.177 55.300 0.040 0.000 0.983 21 M CB 0.455 33.112 32.600 0.096 0.000 1.520 21 M HN 0.581 nan 8.290 nan 0.000 0.428 22 L N 3.572 124.706 121.223 -0.148 0.000 2.235 22 L HA 1.085 5.465 4.340 0.066 0.000 0.260 22 L C 0.202 176.760 176.870 -0.521 0.000 1.025 22 L CA -1.106 53.488 54.840 -0.411 0.000 0.836 22 L CB 2.269 43.931 42.059 -0.661 0.000 1.395 22 L HN 0.845 nan 8.230 nan 0.000 0.443 23 G N -0.192 108.176 108.800 -0.720 0.000 2.353 23 G HA2 0.185 4.185 3.960 0.066 0.000 0.308 23 G HA3 0.185 4.185 3.960 0.066 0.000 0.308 23 G C -1.542 173.203 174.900 -0.259 0.000 1.418 23 G CA -1.118 43.336 45.100 -1.077 0.000 0.966 23 G HN 0.414 nan 8.290 nan 0.000 0.638 24 L N 1.399 122.502 121.223 -0.200 0.000 2.467 24 L HA 0.230 4.610 4.340 0.066 0.000 0.270 24 L C 1.088 177.965 176.870 0.011 0.000 1.205 24 L CA -0.614 54.251 54.840 0.041 0.000 0.828 24 L CB 0.278 42.360 42.059 0.038 0.000 1.101 24 L HN 0.776 nan 8.230 nan 0.000 0.479 25 D N 1.297 121.732 120.400 0.058 0.000 2.449 25 D HA -0.134 4.546 4.640 0.066 0.000 0.236 25 D C 0.493 176.792 176.300 -0.002 0.000 1.149 25 D CA 0.042 54.063 54.000 0.034 0.000 0.878 25 D CB 0.455 41.280 40.800 0.042 0.000 1.198 25 D HN 0.728 nan 8.370 nan 0.000 0.446 26 N N -0.051 118.641 118.700 -0.013 0.000 2.936 26 N HA -0.276 4.504 4.740 0.066 0.000 0.236 26 N C 1.018 176.500 175.510 -0.047 0.000 0.930 26 N CA 1.444 54.478 53.050 -0.027 0.000 0.966 26 N CB -1.185 37.291 38.487 -0.017 0.000 1.090 26 N HN 0.561 nan 8.380 nan 0.000 0.592 27 A N -0.029 122.751 122.820 -0.067 0.000 2.019 27 A HA 0.381 4.741 4.320 0.066 0.000 0.219 27 A C 1.913 179.437 177.584 -0.099 0.000 1.164 27 A CA 1.932 53.909 52.037 -0.100 0.000 0.644 27 A CB -0.594 18.301 19.000 -0.175 0.000 0.805 27 A HN 1.559 nan 8.150 nan 0.000 0.449 28 G N -1.376 107.369 108.800 -0.091 0.000 2.141 28 G HA2 -0.199 3.800 3.960 0.066 0.000 0.164 28 G HA3 -0.199 3.800 3.960 0.066 0.000 0.164 28 G C 0.733 175.565 174.900 -0.114 0.000 1.009 28 G CA 0.562 45.602 45.100 -0.101 0.000 0.677 28 G HN 0.468 nan 8.290 nan 0.000 0.508 29 K N -0.314 120.029 120.400 -0.096 0.000 2.009 29 K HA -0.085 4.275 4.320 0.066 0.000 0.210 29 K C 2.503 179.054 176.600 -0.080 0.000 1.049 29 K CA 1.946 58.185 56.287 -0.080 0.000 0.929 29 K CB -0.326 32.135 32.500 -0.065 0.000 0.714 29 K HN 0.298 nan 8.250 nan 0.000 0.440 30 T N 0.748 115.264 114.554 -0.064 0.000 2.915 30 T HA -0.089 4.301 4.350 0.066 0.000 0.269 30 T C 1.833 176.477 174.700 -0.094 0.000 1.071 30 T CA 1.554 63.619 62.100 -0.058 0.000 1.132 30 T CB -0.228 68.618 68.868 -0.037 0.000 0.878 30 T HN 0.297 nan 8.240 nan 0.000 0.479 31 T N 1.989 116.473 114.554 -0.117 0.000 2.812 31 T HA 0.114 4.504 4.350 0.066 0.000 0.264 31 T C 1.964 176.528 174.700 -0.227 0.000 1.042 31 T CA 0.668 62.683 62.100 -0.142 0.000 1.140 31 T CB -0.264 68.525 68.868 -0.131 0.000 0.870 31 T HN 0.334 nan 8.240 nan 0.000 0.445 32 I N 0.663 121.054 120.570 -0.299 0.000 2.226 32 I HA -0.133 4.076 4.170 0.066 0.000 0.245 32 I C 2.315 178.010 176.117 -0.702 0.000 1.100 32 I CA 0.835 61.810 61.300 -0.542 0.000 1.374 32 I CB -0.330 37.355 38.000 -0.525 0.000 1.057 32 I HN 0.165 nan 8.210 nan 0.000 0.413 33 L N 1.046 122.059 121.223 -0.351 0.000 2.079 33 L HA -0.216 4.164 4.340 0.066 0.000 0.210 33 L C 2.360 179.196 176.870 -0.057 0.000 1.081 33 L CA 1.923 56.694 54.840 -0.116 0.000 0.752 33 L CB -0.627 41.443 42.059 0.018 0.000 0.896 33 L HN 0.105 nan 8.230 nan 0.000 0.433 34 K N -1.076 119.263 120.400 -0.102 0.000 2.103 34 K HA -0.162 4.198 4.320 0.066 0.000 0.204 34 K C 2.049 178.613 176.600 -0.061 0.000 1.052 34 K CA 0.904 57.159 56.287 -0.054 0.000 0.945 34 K CB -0.056 32.409 32.500 -0.059 0.000 0.722 34 K HN -0.005 nan 8.250 nan 0.000 0.443 35 K N 0.811 121.117 120.400 -0.157 0.000 2.362 35 K HA -0.003 4.357 4.320 0.066 0.000 0.200 35 K C 1.347 177.926 176.600 -0.034 0.000 1.046 35 K CA 1.000 57.206 56.287 -0.134 0.000 0.952 35 K CB -0.206 32.161 32.500 -0.220 0.000 0.753 35 K HN 0.108 nan 8.250 nan 0.000 0.466 36 F N -0.060 119.862 119.950 -0.047 0.000 2.293 36 F HA -0.111 4.454 4.527 0.063 0.000 0.300 36 F C 1.110 176.890 175.800 -0.034 0.000 1.086 36 F CA 0.284 58.255 58.000 -0.048 0.000 1.375 36 F CB 0.196 39.170 39.000 -0.043 0.000 1.045 36 F HN 0.067 nan 8.300 nan 0.000 0.516 37 N N -0.253 118.543 118.700 0.159 0.000 2.234 37 N HA 0.132 4.912 4.740 0.066 0.000 0.227 37 N C 0.210 175.750 175.510 0.051 0.000 1.151 37 N CA 0.577 53.680 53.050 0.089 0.000 0.865 37 N CB 0.582 39.111 38.487 0.070 0.000 1.066 37 N HN 0.106 nan 8.380 nan 0.000 0.515 38 G N 1.559 110.384 108.800 0.041 0.000 2.274 38 G HA2 -0.257 3.743 3.960 0.066 0.000 0.251 38 G HA3 -0.257 3.743 3.960 0.066 0.000 0.251 38 G C 0.411 175.314 174.900 0.005 0.000 0.836 38 G CA 0.445 45.554 45.100 0.015 0.000 1.246 38 G HN 0.476 nan 8.290 nan 0.000 0.355 39 E N -0.133 120.062 120.200 -0.009 0.000 2.614 39 E HA -0.025 4.365 4.350 0.066 0.000 0.201 39 E C 0.691 177.279 176.600 -0.019 0.000 0.889 39 E CA -0.292 56.102 56.400 -0.010 0.000 1.564 39 E CB 0.283 29.981 29.700 -0.003 0.000 1.623 39 E HN 0.600 nan 8.360 nan 0.000 0.898 40 D N 2.760 123.141 120.400 -0.032 0.000 2.854 40 D HA -0.096 4.583 4.640 0.066 0.000 0.243 40 D C -0.402 175.883 176.300 -0.026 0.000 1.243 40 D CA 0.611 54.590 54.000 -0.034 0.000 0.883 40 D CB 0.533 41.305 40.800 -0.047 0.000 1.145 40 D HN -0.142 nan 8.370 nan 0.000 0.555 41 V N 4.851 124.752 119.914 -0.022 0.000 2.446 41 V HA -0.007 4.153 4.120 0.066 0.000 0.257 41 V C 0.492 176.575 176.094 -0.019 0.000 1.036 41 V CA -0.655 61.635 62.300 -0.018 0.000 1.196 41 V CB 0.327 32.142 31.823 -0.013 0.000 1.446 41 V HN 0.641 nan 8.190 nan 0.000 0.558 42 D N 2.421 122.808 120.400 -0.022 0.000 2.827 42 D HA -0.214 4.466 4.640 0.066 0.000 0.217 42 D C 0.794 177.081 176.300 -0.021 0.000 1.233 42 D CA 1.583 55.570 54.000 -0.022 0.000 0.618 42 D CB -0.097 40.691 40.800 -0.020 0.000 0.984 42 D HN 0.702 nan 8.370 nan 0.000 0.399 43 T N 0.566 115.107 114.554 -0.022 0.000 3.331 43 T HA 0.515 4.905 4.350 0.066 0.000 0.381 43 T C -0.201 174.485 174.700 -0.023 0.000 1.656 43 T CA -0.735 61.353 62.100 -0.020 0.000 1.453 43 T CB -0.394 68.463 68.868 -0.018 0.000 1.066 43 T HN 0.266 nan 8.240 nan 0.000 0.655 44 I N 3.135 123.691 120.570 -0.024 0.000 2.529 44 I HA 0.575 4.785 4.170 0.066 0.000 0.284 44 I C -0.638 175.465 176.117 -0.024 0.000 1.088 44 I CA -0.169 61.115 61.300 -0.026 0.000 1.062 44 I CB 1.580 39.561 38.000 -0.033 0.000 1.218 44 I HN 0.541 nan 8.210 nan 0.000 0.442 45 S N 6.870 122.557 115.700 -0.021 0.000 2.745 45 S HA 0.742 5.252 4.470 0.066 0.000 0.306 45 S C -2.651 171.940 174.600 -0.015 0.000 1.137 45 S CA -1.160 57.030 58.200 -0.018 0.000 0.900 45 S CB 1.619 64.809 63.200 -0.016 0.000 1.176 45 S HN 0.405 nan 8.310 nan 0.000 0.520 46 P HA 0.190 nan 4.420 nan 0.000 0.266 46 P C -0.973 176.327 177.300 -0.001 0.000 1.195 46 P CA 0.163 63.263 63.100 -0.001 0.000 0.768 46 P CB 0.182 31.884 31.700 0.004 0.000 0.838 47 T N 3.598 118.158 114.554 0.009 0.000 2.749 47 T HA 0.241 4.631 4.350 0.066 0.000 0.295 47 T C 0.677 175.386 174.700 0.014 0.000 0.936 47 T CA -0.218 61.886 62.100 0.006 0.000 1.060 47 T CB 0.015 68.894 68.868 0.018 0.000 0.904 47 T HN 0.221 nan 8.240 nan 0.000 0.500 48 L N 3.291 124.504 121.223 -0.018 0.000 3.084 48 L HA 0.553 4.933 4.340 0.066 0.000 0.238 48 L C 1.210 178.046 176.870 -0.057 0.000 1.327 48 L CA -0.487 54.342 54.840 -0.019 0.000 1.094 48 L CB -0.673 41.367 42.059 -0.031 0.000 1.477 48 L HN 0.942 nan 8.230 nan 0.000 0.514 49 G N 0.172 108.944 108.800 -0.046 0.000 2.553 49 G HA2 0.105 4.105 3.960 0.066 0.000 0.106 49 G HA3 0.105 4.105 3.960 0.066 0.000 0.106 49 G C -1.450 173.413 174.900 -0.062 0.000 1.126 49 G CA -0.378 44.648 45.100 -0.122 0.000 1.075 49 G HN 0.003 nan 8.290 nan 0.000 0.472 50 F N 0.249 120.189 119.950 -0.016 0.000 2.598 50 F HA 0.885 5.452 4.527 0.067 0.000 0.327 50 F C -0.750 174.999 175.800 -0.086 0.000 1.057 50 F CA -2.187 55.770 58.000 -0.072 0.000 0.957 50 F CB 1.452 40.360 39.000 -0.154 0.000 1.278 50 F HN 0.271 nan 8.300 nan 0.000 0.484 51 N N 1.766 120.618 118.700 0.254 0.000 2.346 51 N HA 0.558 5.338 4.740 0.066 0.000 0.289 51 N C -1.473 174.055 175.510 0.029 0.000 1.027 51 N CA -0.264 52.860 53.050 0.123 0.000 0.864 51 N CB 2.417 40.929 38.487 0.041 0.000 1.370 51 N HN 0.640 nan 8.380 nan 0.000 0.481 52 I N 1.349 121.869 120.570 -0.083 0.000 2.465 52 I HA 0.379 4.588 4.170 0.066 0.000 0.291 52 I C -0.088 175.902 176.117 -0.211 0.000 1.014 52 I CA -0.565 60.518 61.300 -0.362 0.000 1.093 52 I CB 1.905 39.402 38.000 -0.838 0.000 1.267 52 I HN 0.075 nan 8.210 nan 0.000 0.431 53 K N 3.587 123.890 120.400 -0.161 0.000 2.397 53 K HA 0.565 4.925 4.320 0.066 0.000 0.253 53 K C -1.128 175.432 176.600 -0.066 0.000 0.932 53 K CA -0.632 55.612 56.287 -0.072 0.000 0.795 53 K CB 2.388 34.892 32.500 0.006 0.000 1.159 53 K HN 0.466 nan 8.250 nan 0.000 0.424 54 T N 4.071 118.596 114.554 -0.047 0.000 2.770 54 T HA 0.384 4.774 4.350 0.066 0.000 0.297 54 T C 0.220 174.921 174.700 0.003 0.000 0.997 54 T CA -0.490 61.598 62.100 -0.020 0.000 0.949 54 T CB 0.367 69.222 68.868 -0.022 0.000 0.941 54 T HN 0.306 nan 8.240 nan 0.000 0.457 55 L N 1.804 123.034 121.223 0.013 0.000 2.731 55 L HA 0.747 5.126 4.340 0.066 0.000 0.199 55 L C 0.157 177.052 176.870 0.040 0.000 1.976 55 L CA -1.016 53.835 54.840 0.019 0.000 2.802 55 L CB 0.524 42.578 42.059 -0.009 0.000 2.882 55 L HN 0.477 nan 8.230 nan 0.000 0.651 56 E N -0.798 119.439 120.200 0.062 0.000 2.879 56 E HA 0.309 4.699 4.350 0.066 0.000 0.345 56 E C -1.762 174.932 176.600 0.156 0.000 0.955 56 E CA -0.387 56.065 56.400 0.087 0.000 0.801 56 E CB 1.212 30.945 29.700 0.055 0.000 1.324 56 E HN 0.539 nan 8.360 nan 0.000 0.417 57 H N 2.795 121.889 119.070 0.040 0.000 3.123 57 H HA 0.396 4.990 4.556 0.063 0.000 0.346 57 H C -0.584 174.816 175.328 0.118 0.000 1.138 57 H CA -0.252 55.820 56.048 0.039 0.000 1.273 57 H CB 0.920 30.668 29.762 -0.023 0.000 1.926 57 H HN 0.564 nan 8.280 nan 0.000 0.524 58 R N 3.077 123.349 120.500 -0.381 0.000 3.641 58 R HA -0.215 4.164 4.340 0.066 0.000 0.286 58 R C 0.752 177.039 176.300 -0.020 0.000 1.153 58 R CA 1.276 57.280 56.100 -0.159 0.000 0.775 58 R CB -1.688 28.618 30.300 0.009 0.000 1.215 58 R HN 1.309 nan 8.270 nan 0.000 0.474 59 G N -1.659 107.082 108.800 -0.098 0.000 2.179 59 G HA2 -0.340 3.660 3.960 0.066 0.000 0.260 59 G HA3 -0.340 3.660 3.960 0.066 0.000 0.260 59 G C 0.040 174.727 174.900 -0.354 0.000 0.977 59 G CA 0.483 45.446 45.100 -0.228 0.000 0.641 59 G HN 0.310 nan 8.290 nan 0.000 0.533 60 F N 0.536 120.466 119.950 -0.034 0.000 2.507 60 F HA 0.636 5.206 4.527 0.072 0.000 0.327 60 F C 0.685 176.486 175.800 0.002 0.000 1.068 60 F CA -0.899 57.093 58.000 -0.014 0.000 0.965 60 F CB 1.491 40.486 39.000 -0.009 0.000 1.192 60 F HN -0.271 nan 8.300 nan 0.000 0.476 61 K N 4.105 124.625 120.400 0.199 0.000 2.281 61 K HA 0.457 4.817 4.320 0.066 0.000 0.272 61 K C -1.104 175.576 176.600 0.134 0.000 1.048 61 K CA -0.296 56.065 56.287 0.122 0.000 0.898 61 K CB 1.252 33.799 32.500 0.078 0.000 1.128 61 K HN 0.530 nan 8.250 nan 0.000 0.460 62 L N 2.950 124.234 121.223 0.103 0.000 2.295 62 L HA 0.341 4.721 4.340 0.066 0.000 0.285 62 L C 0.055 176.968 176.870 0.072 0.000 1.035 62 L CA -0.844 54.042 54.840 0.077 0.000 0.806 62 L CB 0.794 42.873 42.059 0.032 0.000 1.214 62 L HN 0.369 nan 8.230 nan 0.000 0.426 63 N N 4.737 123.506 118.700 0.115 0.000 2.621 63 N HA 0.437 5.217 4.740 0.066 0.000 0.237 63 N C -0.735 174.916 175.510 0.235 0.000 0.997 63 N CA -0.178 52.962 53.050 0.149 0.000 0.918 63 N CB 1.532 40.183 38.487 0.274 0.000 1.122 63 N HN 0.475 nan 8.380 nan 0.000 0.510 64 I N 1.757 122.394 120.570 0.112 0.000 2.307 64 I HA 0.295 4.505 4.170 0.066 0.000 0.289 64 I C -0.510 175.669 176.117 0.103 0.000 1.021 64 I CA -0.737 60.663 61.300 0.166 0.000 1.224 64 I CB 0.574 38.649 38.000 0.125 0.000 1.376 64 I HN 0.167 nan 8.210 nan 0.000 0.470 65 W N 5.179 126.461 121.300 -0.030 0.000 2.316 65 W HA 0.305 5.004 4.660 0.065 0.000 0.308 65 W C 0.040 176.521 176.519 -0.063 0.000 1.106 65 W CA -0.599 56.692 57.345 -0.089 0.000 1.262 65 W CB 0.563 29.923 29.460 -0.166 0.000 1.233 65 W HN 0.348 nan 8.180 nan 0.000 0.447 66 D N 3.129 123.604 120.400 0.124 0.000 2.392 66 D HA 0.415 5.095 4.640 0.066 0.000 0.228 66 D C -1.232 175.118 176.300 0.083 0.000 1.074 66 D CA -0.360 53.686 54.000 0.076 0.000 0.838 66 D CB 1.097 41.930 40.800 0.056 0.000 1.067 66 D HN 0.061 nan 8.370 nan 0.000 0.511 67 V N 3.256 123.191 119.914 0.035 0.000 2.435 67 V HA 0.661 4.820 4.120 0.066 0.000 0.290 67 V C 1.377 177.585 176.094 0.189 0.000 1.030 67 V CA -0.957 61.405 62.300 0.103 0.000 0.881 67 V CB 1.560 33.425 31.823 0.070 0.000 0.983 67 V HN 0.700 nan 8.190 nan 0.000 0.445 68 G N 2.694 111.632 108.800 0.230 0.000 2.321 68 G HA2 0.331 4.331 3.960 0.066 0.000 0.237 68 G HA3 0.331 4.331 3.960 0.066 0.000 0.237 68 G C 0.900 176.051 174.900 0.418 0.000 1.282 68 G CA 0.318 45.558 45.100 0.233 0.000 0.886 68 G HN 1.179 nan 8.290 nan 0.000 0.528 69 G N 1.250 110.252 108.800 0.336 0.000 3.277 69 G HA2 0.253 4.253 3.960 0.066 0.000 0.243 69 G HA3 0.253 4.253 3.960 0.066 0.000 0.243 69 G C 0.707 175.731 174.900 0.207 0.000 1.107 69 G CA -0.046 45.332 45.100 0.463 0.000 0.771 69 G HN 0.897 nan 8.290 nan 0.000 0.544 70 Q N -0.042 119.834 119.800 0.127 0.000 2.421 70 Q HA 0.337 4.716 4.340 0.066 0.000 0.255 70 Q C 1.402 177.405 176.000 0.005 0.000 1.013 70 Q CA -0.278 55.559 55.803 0.056 0.000 0.895 70 Q CB 1.221 29.987 28.738 0.046 0.000 1.271 70 Q HN -0.043 nan 8.270 nan 0.000 0.460 71 K N 1.626 122.015 120.400 -0.020 0.000 2.090 71 K HA -0.341 4.019 4.320 0.066 0.000 0.218 71 K C 2.092 178.642 176.600 -0.084 0.000 1.055 71 K CA 2.768 59.017 56.287 -0.063 0.000 0.941 71 K CB -0.735 31.742 32.500 -0.038 0.000 0.722 71 K HN 0.871 nan 8.250 nan 0.000 0.458 72 S N -0.208 115.475 115.700 -0.029 0.000 2.400 72 S HA -0.146 4.364 4.470 0.066 0.000 0.232 72 S C 1.921 176.545 174.600 0.039 0.000 1.025 72 S CA 1.506 59.707 58.200 0.002 0.000 0.993 72 S CB -0.460 62.767 63.200 0.045 0.000 0.808 72 S HN 0.366 nan 8.310 nan 0.000 0.478 73 L N 0.243 121.494 121.223 0.048 0.000 2.477 73 L HA 0.240 4.620 4.340 0.066 0.000 0.220 73 L C 2.756 179.559 176.870 -0.111 0.000 1.106 73 L CA 0.139 55.074 54.840 0.158 0.000 0.851 73 L CB -0.262 41.939 42.059 0.237 0.000 0.994 73 L HN 0.225 nan 8.230 nan 0.000 0.462 74 R N 0.306 120.496 120.500 -0.517 0.000 2.152 74 R HA -0.109 4.271 4.340 0.066 0.000 0.232 74 R C 2.360 178.213 176.300 -0.745 0.000 1.117 74 R CA 1.535 56.895 56.100 -1.233 0.000 0.981 74 R CB -0.386 29.212 30.300 -1.171 0.000 0.870 74 R HN 0.400 nan 8.270 nan 0.000 0.451 75 S N -0.467 114.928 115.700 -0.508 0.000 2.555 75 S HA -0.074 4.436 4.470 0.066 0.000 0.230 75 S C 1.283 175.610 174.600 -0.456 0.000 0.978 75 S CA 0.507 58.433 58.200 -0.457 0.000 0.934 75 S CB -0.212 62.688 63.200 -0.500 0.000 0.766 75 S HN 0.398 nan 8.310 nan 0.000 0.533 76 Y N -0.697 119.572 120.300 -0.053 0.000 2.462 76 Y HA 0.228 4.818 4.550 0.066 0.000 0.261 76 Y C 1.561 177.580 175.900 0.198 0.000 1.146 76 Y CA -0.840 57.298 58.100 0.063 0.000 1.283 76 Y CB -0.108 38.454 38.460 0.169 0.000 1.090 76 Y HN 0.226 nan 8.280 nan 0.000 0.526 77 W N 1.593 122.956 121.300 0.104 0.000 2.342 77 W HA -0.197 4.505 4.660 0.069 0.000 0.297 77 W C 2.327 178.474 176.519 -0.621 0.000 1.213 77 W CA 1.433 58.802 57.345 0.039 0.000 1.251 77 W CB -0.819 28.725 29.460 0.140 0.000 1.136 77 W HN 0.234 nan 8.180 nan 0.000 0.526 78 R N 0.454 120.555 120.500 -0.666 0.000 2.293 78 R HA -0.073 4.307 4.340 0.066 0.000 0.219 78 R C 1.210 177.035 176.300 -0.792 0.000 1.091 78 R CA 1.383 56.613 56.100 -1.450 0.000 1.004 78 R CB -0.967 29.030 30.300 -0.506 0.000 0.865 78 R HN 0.124 nan 8.270 nan 0.000 0.469 79 N N 0.042 118.447 118.700 -0.492 0.000 2.515 79 N HA -0.079 4.700 4.740 0.066 0.000 0.185 79 N C -0.102 174.938 175.510 -0.783 0.000 1.109 79 N CA 0.831 53.553 53.050 -0.547 0.000 0.903 79 N CB 0.181 38.335 38.487 -0.554 0.000 0.969 79 N HN 0.401 nan 8.380 nan 0.000 0.450 80 Y N -1.560 118.604 120.300 -0.227 0.000 2.641 80 Y HA 0.264 4.853 4.550 0.065 0.000 0.248 80 Y C 1.019 176.868 175.900 -0.085 0.000 1.170 80 Y CA -0.622 57.334 58.100 -0.239 0.000 1.201 80 Y CB 0.013 38.358 38.460 -0.191 0.000 1.232 80 Y HN -0.146 nan 8.280 nan 0.000 0.537 81 F N 0.718 120.651 119.950 -0.028 0.000 2.074 81 F HA -0.039 4.531 4.527 0.073 0.000 0.293 81 F C 1.417 177.172 175.800 -0.075 0.000 1.116 81 F CA 0.431 58.413 58.000 -0.031 0.000 1.212 81 F CB -0.857 38.147 39.000 0.006 0.000 0.998 81 F HN -0.040 nan 8.300 nan 0.000 0.471 82 E N 0.777 121.059 120.200 0.137 0.000 2.900 82 E HA -0.099 4.291 4.350 0.066 0.000 0.259 82 E C 0.754 177.341 176.600 -0.023 0.000 0.918 82 E CA 0.933 57.353 56.400 0.034 0.000 0.960 82 E CB 0.102 29.798 29.700 -0.006 0.000 0.908 82 E HN 0.330 nan 8.360 nan 0.000 0.511 83 S N 1.539 117.231 115.700 -0.013 0.000 3.084 83 S HA -0.190 4.320 4.470 0.066 0.000 0.277 83 S C 0.147 174.727 174.600 -0.033 0.000 1.295 83 S CA 1.054 59.240 58.200 -0.024 0.000 1.170 83 S CB -1.723 61.459 63.200 -0.030 0.000 1.412 83 S HN 0.677 nan 8.310 nan 0.000 0.669 84 T N 2.893 117.427 114.554 -0.032 0.000 2.817 84 T HA 0.090 4.480 4.350 0.066 0.000 0.295 84 T C 0.984 175.667 174.700 -0.028 0.000 0.958 84 T CA -0.058 62.021 62.100 -0.036 0.000 1.157 84 T CB 0.508 69.362 68.868 -0.023 0.000 0.898 84 T HN 0.203 nan 8.240 nan 0.000 0.536 85 D N 2.338 122.722 120.400 -0.027 0.000 2.216 85 D HA 0.095 4.775 4.640 0.066 0.000 0.208 85 D C 1.146 177.415 176.300 -0.051 0.000 0.960 85 D CA 0.574 54.550 54.000 -0.040 0.000 0.861 85 D CB 0.428 41.198 40.800 -0.049 0.000 0.985 85 D HN 0.663 nan 8.370 nan 0.000 0.493 86 G N 0.648 109.426 108.800 -0.037 0.000 2.701 86 G HA2 0.470 4.470 3.960 0.066 0.000 0.300 86 G HA3 0.470 4.470 3.960 0.066 0.000 0.300 86 G C -1.766 173.134 174.900 -0.001 0.000 1.410 86 G CA -0.477 44.606 45.100 -0.027 0.000 1.014 86 G HN 0.014 nan 8.290 nan 0.000 0.509 87 L N 2.582 123.807 121.223 0.003 0.000 2.296 87 L HA 0.708 5.088 4.340 0.066 0.000 0.286 87 L C -0.518 176.383 176.870 0.051 0.000 1.023 87 L CA -0.812 54.033 54.840 0.008 0.000 0.812 87 L CB 1.097 43.120 42.059 -0.059 0.000 1.223 87 L HN 0.424 nan 8.230 nan 0.000 0.421 88 I N 5.205 125.821 120.570 0.077 0.000 2.382 88 I HA 0.210 4.420 4.170 0.066 0.000 0.286 88 I C -1.075 175.141 176.117 0.166 0.000 1.002 88 I CA -0.433 60.917 61.300 0.084 0.000 1.135 88 I CB 1.264 39.318 38.000 0.091 0.000 1.288 88 I HN 0.654 nan 8.210 nan 0.000 0.448 89 W N 8.191 129.464 121.300 -0.044 0.000 2.291 89 W HA 0.509 5.208 4.660 0.064 0.000 0.312 89 W C -1.404 175.142 176.519 0.044 0.000 1.061 89 W CA -0.629 56.701 57.345 -0.026 0.000 1.296 89 W CB 1.484 30.915 29.460 -0.048 0.000 1.223 89 W HN 0.148 nan 8.180 nan 0.000 0.421 90 V N 7.263 126.984 119.914 -0.322 0.000 2.498 90 V HA 0.288 4.447 4.120 0.066 0.000 0.279 90 V C 0.083 175.933 176.094 -0.406 0.000 1.048 90 V CA -0.506 61.666 62.300 -0.213 0.000 0.967 90 V CB 1.114 32.852 31.823 -0.142 0.000 0.988 90 V HN 0.270 nan 8.190 nan 0.000 0.473 91 V N 3.411 123.226 119.914 -0.166 0.000 2.656 91 V HA 0.366 4.525 4.120 0.066 0.000 0.307 91 V C -0.347 175.714 176.094 -0.054 0.000 1.051 91 V CA -0.722 61.506 62.300 -0.121 0.000 0.893 91 V CB 2.199 34.028 31.823 0.009 0.000 0.999 91 V HN 0.902 nan 8.190 nan 0.000 0.426 92 D N 2.652 123.022 120.400 -0.051 0.000 2.374 92 D HA 0.139 4.819 4.640 0.066 0.000 0.240 92 D C 1.128 177.423 176.300 -0.007 0.000 1.229 92 D CA 0.154 54.134 54.000 -0.032 0.000 0.895 92 D CB 1.488 42.269 40.800 -0.032 0.000 1.046 92 D HN 0.496 nan 8.370 nan 0.000 0.498 93 S N 2.602 118.301 115.700 -0.002 0.000 2.440 93 S HA -0.138 4.372 4.470 0.066 0.000 0.238 93 S C 1.575 176.180 174.600 0.008 0.000 1.010 93 S CA 1.060 59.267 58.200 0.012 0.000 0.972 93 S CB 0.175 63.382 63.200 0.012 0.000 0.774 93 S HN 0.648 nan 8.310 nan 0.000 0.501 94 A N 0.281 123.100 122.820 -0.001 0.000 2.379 94 A HA 0.191 4.551 4.320 0.066 0.000 0.236 94 A C 0.662 178.246 177.584 0.001 0.000 1.272 94 A CA -0.122 51.915 52.037 -0.001 0.000 0.886 94 A CB 0.188 19.184 19.000 -0.007 0.000 0.962 94 A HN 0.202 nan 8.150 nan 0.000 0.504 95 D N 1.056 121.459 120.400 0.004 0.000 2.930 95 D HA 0.073 4.753 4.640 0.066 0.000 0.304 95 D C 1.422 177.732 176.300 0.016 0.000 1.298 95 D CA -0.304 53.700 54.000 0.007 0.000 0.949 95 D CB 0.120 40.922 40.800 0.003 0.000 1.013 95 D HN 0.470 nan 8.370 nan 0.000 0.510 96 R N 0.456 120.965 120.500 0.015 0.000 2.200 96 R HA -0.167 4.213 4.340 0.066 0.000 0.234 96 R C 1.503 177.815 176.300 0.021 0.000 1.127 96 R CA 0.580 56.691 56.100 0.019 0.000 0.989 96 R CB -0.541 29.769 30.300 0.016 0.000 0.869 96 R HN 0.261 nan 8.270 nan 0.000 0.459 97 Q N 1.404 121.214 119.800 0.017 0.000 2.508 97 Q HA -0.068 4.312 4.340 0.066 0.000 0.214 97 Q C 0.821 176.835 176.000 0.023 0.000 0.979 97 Q CA 0.986 56.799 55.803 0.017 0.000 0.911 97 Q CB 0.234 28.979 28.738 0.012 0.000 0.969 97 Q HN 0.489 nan 8.270 nan 0.000 0.504 98 R N -1.614 118.904 120.500 0.030 0.000 2.544 98 R HA 0.173 4.553 4.340 0.066 0.000 0.303 98 R C 1.835 178.171 176.300 0.061 0.000 0.939 98 R CA -0.262 55.864 56.100 0.042 0.000 1.102 98 R CB 0.166 30.491 30.300 0.042 0.000 1.440 98 R HN 0.190 nan 8.270 nan 0.000 0.532 99 M N 1.074 120.707 119.600 0.056 0.000 2.195 99 M HA -0.260 4.259 4.480 0.066 0.000 0.254 99 M C 2.005 178.350 176.300 0.074 0.000 1.083 99 M CA 1.855 57.197 55.300 0.070 0.000 1.069 99 M CB -0.684 31.946 32.600 0.050 0.000 1.364 99 M HN 0.085 nan 8.290 nan 0.000 0.403 100 Q N 0.548 120.382 119.800 0.056 0.000 2.079 100 Q HA -0.120 4.260 4.340 0.066 0.000 0.200 100 Q C 1.544 177.582 176.000 0.064 0.000 0.974 100 Q CA 1.559 57.391 55.803 0.047 0.000 0.840 100 Q CB -0.005 28.752 28.738 0.031 0.000 0.898 100 Q HN 0.482 nan 8.270 nan 0.000 0.430 101 D N -0.728 119.719 120.400 0.079 0.000 2.123 101 D HA -0.161 4.519 4.640 0.066 0.000 0.200 101 D C 1.987 178.392 176.300 0.175 0.000 0.976 101 D CA 1.170 55.230 54.000 0.100 0.000 0.831 101 D CB -0.703 40.151 40.800 0.089 0.000 0.974 101 D HN 0.369 nan 8.370 nan 0.000 0.469 102 C N 1.421 120.849 119.300 0.213 0.000 2.398 102 C HA -0.170 4.329 4.460 0.066 0.000 0.276 102 C C 2.633 177.838 174.990 0.358 0.000 1.222 102 C CA 1.315 60.566 59.018 0.387 0.000 1.746 102 C CB -0.895 27.033 27.740 0.313 0.000 2.039 102 C HN 0.271 nan 8.230 nan 0.000 0.470 103 Q N 0.738 120.638 119.800 0.167 0.000 2.124 103 Q HA -0.189 4.190 4.340 0.066 0.000 0.202 103 Q C 2.494 178.483 176.000 -0.019 0.000 0.977 103 Q CA 1.631 57.455 55.803 0.035 0.000 0.850 103 Q CB -0.673 28.072 28.738 0.011 0.000 0.901 103 Q HN 0.783 nan 8.270 nan 0.000 0.429 104 R N -0.039 120.480 120.500 0.033 0.000 2.066 104 R HA -0.114 4.266 4.340 0.066 0.000 0.232 104 R C 1.938 178.241 176.300 0.006 0.000 1.131 104 R CA 1.342 57.448 56.100 0.011 0.000 0.955 104 R CB 0.081 30.400 30.300 0.031 0.000 0.851 104 R HN 0.200 nan 8.270 nan 0.000 0.432 105 E N 0.904 121.158 120.200 0.090 0.000 2.077 105 E HA -0.215 4.175 4.350 0.066 0.000 0.193 105 E C 2.005 178.521 176.600 -0.141 0.000 0.989 105 E CA 0.851 57.339 56.400 0.146 0.000 0.800 105 E CB -0.393 29.623 29.700 0.526 0.000 0.746 105 E HN 0.238 nan 8.360 nan 0.000 0.452 106 L N 1.377 122.297 121.223 -0.506 0.000 2.012 106 L HA -0.192 4.188 4.340 0.066 0.000 0.210 106 L C 2.290 178.873 176.870 -0.478 0.000 1.073 106 L CA 1.788 56.065 54.840 -0.937 0.000 0.748 106 L CB -0.406 41.012 42.059 -1.069 0.000 0.891 106 L HN 0.005 nan 8.230 nan 0.000 0.431 107 Q N -0.694 118.932 119.800 -0.289 0.000 2.224 107 Q HA -0.097 4.282 4.340 0.066 0.000 0.203 107 Q C 2.256 178.182 176.000 -0.124 0.000 0.970 107 Q CA 1.504 57.193 55.803 -0.190 0.000 0.865 107 Q CB -0.017 28.644 28.738 -0.130 0.000 0.922 107 Q HN 0.625 nan 8.270 nan 0.000 0.445 108 S N 0.513 116.162 115.700 -0.085 0.000 2.402 108 S HA -0.022 4.487 4.470 0.066 0.000 0.229 108 S C 1.989 176.582 174.600 -0.010 0.000 1.021 108 S CA 0.536 58.726 58.200 -0.017 0.000 0.974 108 S CB -0.022 63.200 63.200 0.035 0.000 0.800 108 S HN 0.311 nan 8.310 nan 0.000 0.484 109 L N 0.980 122.161 121.223 -0.069 0.000 2.131 109 L HA 0.069 4.449 4.340 0.066 0.000 0.206 109 L C 1.944 178.680 176.870 -0.223 0.000 1.087 109 L CA 0.817 55.584 54.840 -0.122 0.000 0.767 109 L CB -0.417 41.538 42.059 -0.174 0.000 0.917 109 L HN 0.292 nan 8.230 nan 0.000 0.441 110 L N -0.091 120.998 121.223 -0.222 0.000 2.376 110 L HA -0.069 4.311 4.340 0.066 0.000 0.219 110 L C 1.992 178.876 176.870 0.024 0.000 1.133 110 L CA 0.645 55.383 54.840 -0.171 0.000 0.816 110 L CB -0.433 41.521 42.059 -0.175 0.000 0.933 110 L HN 0.273 nan 8.230 nan 0.000 0.449 111 V N -3.918 115.984 119.914 -0.020 0.000 3.542 111 V HA 0.140 4.300 4.120 0.066 0.000 0.296 111 V C 0.655 176.750 176.094 0.001 0.000 1.364 111 V CA -0.275 62.029 62.300 0.006 0.000 1.118 111 V CB -0.196 31.624 31.823 -0.005 0.000 0.972 111 V HN 0.127 nan 8.190 nan 0.000 0.430 112 E N 2.263 122.443 120.200 -0.033 0.000 2.129 112 E HA 0.124 4.514 4.350 0.066 0.000 0.283 112 E C 1.545 178.116 176.600 -0.047 0.000 1.080 112 E CA 0.316 56.694 56.400 -0.037 0.000 0.867 112 E CB 0.960 30.581 29.700 -0.132 0.000 1.056 112 E HN 0.715 nan 8.360 nan 0.000 0.404 113 E N 4.420 124.622 120.200 0.003 0.000 2.171 113 E HA -0.303 4.087 4.350 0.066 0.000 0.197 113 E C 1.195 177.794 176.600 -0.001 0.000 0.997 113 E CA 1.119 57.523 56.400 0.005 0.000 0.810 113 E CB 0.018 29.728 29.700 0.017 0.000 0.738 113 E HN 0.413 nan 8.360 nan 0.000 0.467 114 R N 0.034 120.538 120.500 0.007 0.000 2.316 114 R HA 0.092 4.472 4.340 0.066 0.000 0.202 114 R C 1.361 177.623 176.300 -0.062 0.000 1.029 114 R CA 0.618 56.730 56.100 0.020 0.000 1.018 114 R CB 0.000 30.391 30.300 0.151 0.000 0.888 114 R HN 0.320 nan 8.270 nan 0.000 0.471 115 L N -0.759 120.375 121.223 -0.149 0.000 2.857 115 L HA 0.261 4.641 4.340 0.066 0.000 0.249 115 L C 1.874 178.780 176.870 0.060 0.000 1.172 115 L CA -0.262 54.487 54.840 -0.151 0.000 0.980 115 L CB 0.309 42.140 42.059 -0.380 0.000 1.299 115 L HN 0.088 nan 8.230 nan 0.000 0.535 116 A N 0.906 123.757 122.820 0.052 0.000 1.929 116 A HA -0.244 4.116 4.320 0.066 0.000 0.221 116 A C 2.012 179.613 177.584 0.030 0.000 1.211 116 A CA 2.347 54.412 52.037 0.046 0.000 0.657 116 A CB -0.824 18.169 19.000 -0.012 0.000 0.827 116 A HN 0.463 nan 8.150 nan 0.000 0.462 117 G N -1.763 107.062 108.800 0.041 0.000 3.337 117 G HA2 0.474 4.474 3.960 0.066 0.000 0.246 117 G HA3 0.474 4.474 3.960 0.066 0.000 0.246 117 G C 0.398 175.339 174.900 0.070 0.000 1.131 117 G CA 0.606 45.726 45.100 0.033 0.000 0.773 117 G HN 0.818 nan 8.290 nan 0.000 0.544 118 A N 0.455 123.347 122.820 0.121 0.000 2.425 118 A HA 0.579 4.939 4.320 0.066 0.000 0.249 118 A C 0.599 178.264 177.584 0.134 0.000 1.084 118 A CA 0.091 52.170 52.037 0.072 0.000 0.781 118 A CB 0.297 19.297 19.000 -0.001 0.000 1.019 118 A HN 0.130 nan 8.150 nan 0.000 0.490 119 T N 2.216 116.802 114.554 0.053 0.000 2.869 119 T HA 0.398 4.787 4.350 0.066 0.000 0.295 119 T C -0.275 174.519 174.700 0.156 0.000 0.987 119 T CA 0.108 62.266 62.100 0.096 0.000 1.109 119 T CB 0.582 69.399 68.868 -0.085 0.000 0.932 119 T HN 0.525 nan 8.240 nan 0.000 0.518 120 L N 4.932 126.333 121.223 0.297 0.000 2.294 120 L HA 0.638 5.018 4.340 0.066 0.000 0.283 120 L C -1.092 175.977 176.870 0.332 0.000 1.015 120 L CA -0.812 54.172 54.840 0.240 0.000 0.831 120 L CB 0.884 43.027 42.059 0.141 0.000 1.217 120 L HN 0.515 nan 8.230 nan 0.000 0.420 121 L N 6.236 127.581 121.223 0.205 0.000 2.295 121 L HA 0.658 5.038 4.340 0.066 0.000 0.285 121 L C -1.064 175.792 176.870 -0.024 0.000 1.035 121 L CA 0.002 54.882 54.840 0.066 0.000 0.806 121 L CB 1.334 43.355 42.059 -0.064 0.000 1.214 121 L HN 0.557 nan 8.230 nan 0.000 0.426 122 I N 5.824 126.383 120.570 -0.018 0.000 2.355 122 I HA 0.319 4.529 4.170 0.066 0.000 0.288 122 I C -0.902 175.257 176.117 0.071 0.000 0.999 122 I CA 0.032 61.384 61.300 0.088 0.000 1.163 122 I CB 1.069 39.164 38.000 0.158 0.000 1.316 122 I HN 0.342 nan 8.210 nan 0.000 0.454 123 F N 5.317 125.326 119.950 0.097 0.000 2.350 123 F HA 0.526 5.102 4.527 0.080 0.000 0.365 123 F C 0.763 176.574 175.800 0.019 0.000 1.122 123 F CA -1.160 56.867 58.000 0.045 0.000 1.139 123 F CB 1.048 40.058 39.000 0.017 0.000 1.220 123 F HN 0.501 nan 8.300 nan 0.000 0.499 124 A N 4.344 127.307 122.820 0.238 0.000 2.807 124 A HA 0.285 4.645 4.320 0.066 0.000 0.307 124 A C 0.368 177.995 177.584 0.072 0.000 1.532 124 A CA -0.417 51.694 52.037 0.123 0.000 1.215 124 A CB -0.705 18.357 19.000 0.103 0.000 1.127 124 A HN 0.671 nan 8.150 nan 0.000 0.543 125 N N 1.284 120.001 118.700 0.028 0.000 2.408 125 N HA 0.220 5.000 4.740 0.066 0.000 0.260 125 N C 0.253 175.736 175.510 -0.045 0.000 1.242 125 N CA 0.065 53.085 53.050 -0.050 0.000 0.959 125 N CB 0.226 38.660 38.487 -0.090 0.000 1.201 125 N HN 0.515 nan 8.380 nan 0.000 0.511 126 K N -0.511 119.848 120.400 -0.069 0.000 3.230 126 K HA -0.199 4.161 4.320 0.066 0.000 0.285 126 K C 0.202 176.782 176.600 -0.034 0.000 1.196 126 K CA 0.279 56.534 56.287 -0.053 0.000 0.838 126 K CB -0.961 31.513 32.500 -0.044 0.000 1.262 126 K HN 0.571 nan 8.250 nan 0.000 0.492 127 Q N 0.864 120.645 119.800 -0.032 0.000 2.364 127 Q HA -0.160 4.219 4.340 0.066 0.000 0.209 127 Q C 1.589 177.578 176.000 -0.018 0.000 0.977 127 Q CA 1.947 57.740 55.803 -0.016 0.000 0.885 127 Q CB -0.109 28.623 28.738 -0.010 0.000 0.941 127 Q HN 0.644 nan 8.270 nan 0.000 0.464 128 D N -0.530 119.852 120.400 -0.029 0.000 2.310 128 D HA -0.128 4.552 4.640 0.066 0.000 0.212 128 D C 0.674 176.962 176.300 -0.020 0.000 0.965 128 D CA 0.122 54.107 54.000 -0.026 0.000 0.879 128 D CB -0.211 40.568 40.800 -0.035 0.000 0.921 128 D HN 0.201 nan 8.370 nan 0.000 0.510 129 L N 0.948 122.159 121.223 -0.020 0.000 2.461 129 L HA 0.057 4.437 4.340 0.066 0.000 0.272 129 L C -0.860 176.005 176.870 -0.010 0.000 1.197 129 L CA -1.362 53.469 54.840 -0.015 0.000 0.836 129 L CB 0.261 42.311 42.059 -0.016 0.000 1.105 129 L HN -0.198 nan 8.230 nan 0.000 0.477 130 P HA -0.190 nan 4.420 nan 0.000 0.218 130 P C 0.403 177.701 177.300 -0.003 0.000 1.165 130 P CA 1.292 64.388 63.100 -0.006 0.000 0.922 130 P CB 0.153 31.849 31.700 -0.006 0.000 0.794 131 G N -1.879 106.920 108.800 -0.003 0.000 4.040 131 G HA2 0.590 4.590 3.960 0.066 0.000 0.328 131 G HA3 0.590 4.590 3.960 0.066 0.000 0.328 131 G C -0.888 174.012 174.900 0.001 0.000 1.503 131 G CA 0.155 45.255 45.100 0.000 0.000 0.909 131 G HN 0.381 nan 8.290 nan 0.000 0.495 132 A N 1.834 124.655 122.820 0.001 0.000 2.320 132 A HA 0.872 5.232 4.320 0.066 0.000 0.334 132 A C 0.286 177.875 177.584 0.008 0.000 1.147 132 A CA -0.654 51.385 52.037 0.003 0.000 0.820 132 A CB 1.048 20.047 19.000 -0.001 0.000 1.218 132 A HN 0.566 nan 8.150 nan 0.000 0.482 133 L N 1.221 122.452 121.223 0.013 0.000 2.472 133 L HA 0.305 4.684 4.340 0.066 0.000 0.260 133 L C 1.200 178.083 176.870 0.022 0.000 1.209 133 L CA -0.305 54.545 54.840 0.018 0.000 0.817 133 L CB 0.684 42.756 42.059 0.022 0.000 1.106 133 L HN 0.899 nan 8.230 nan 0.000 0.479 134 S N -1.155 114.560 115.700 0.024 0.000 2.652 134 S HA 0.153 4.663 4.470 0.066 0.000 0.270 134 S C 0.972 175.595 174.600 0.038 0.000 1.243 134 S CA -1.008 57.208 58.200 0.028 0.000 0.999 134 S CB 1.345 64.559 63.200 0.024 0.000 0.973 134 S HN 0.674 nan 8.310 nan 0.000 0.544 135 C N 1.495 120.821 119.300 0.044 0.000 2.413 135 C HA -0.090 4.410 4.460 0.066 0.000 0.276 135 C C 2.818 177.845 174.990 0.062 0.000 1.236 135 C CA 0.857 59.910 59.018 0.059 0.000 1.735 135 C CB -1.689 26.087 27.740 0.059 0.000 2.031 135 C HN 0.902 nan 8.230 nan 0.000 0.474 136 N N 1.302 120.033 118.700 0.052 0.000 2.104 136 N HA -0.125 4.655 4.740 0.066 0.000 0.190 136 N C 1.830 177.367 175.510 0.045 0.000 1.024 136 N CA 1.819 54.901 53.050 0.052 0.000 0.853 136 N CB -0.632 37.878 38.487 0.039 0.000 1.008 136 N HN 0.586 nan 8.380 nan 0.000 0.424 137 A N 1.913 124.756 122.820 0.037 0.000 1.834 137 A HA -0.106 4.254 4.320 0.066 0.000 0.216 137 A C 2.362 179.966 177.584 0.033 0.000 1.203 137 A CA 1.247 53.303 52.037 0.031 0.000 0.621 137 A CB -1.009 18.008 19.000 0.027 0.000 0.841 137 A HN 0.204 nan 8.150 nan 0.000 0.446 138 I N -0.064 120.531 120.570 0.040 0.000 2.181 138 I HA -0.402 3.808 4.170 0.066 0.000 0.247 138 I C 2.869 179.006 176.117 0.033 0.000 1.081 138 I CA 2.199 63.526 61.300 0.045 0.000 1.340 138 I CB -0.511 37.526 38.000 0.061 0.000 1.036 138 I HN 0.647 nan 8.210 nan 0.000 0.417 139 Q N 1.026 120.851 119.800 0.042 0.000 2.170 139 Q HA -0.271 4.109 4.340 0.066 0.000 0.203 139 Q C 2.162 178.161 176.000 -0.002 0.000 0.976 139 Q CA 1.918 57.737 55.803 0.027 0.000 0.858 139 Q CB -0.136 28.670 28.738 0.113 0.000 0.907 139 Q HN 0.603 nan 8.270 nan 0.000 0.433 140 E N 0.066 120.276 120.200 0.017 0.000 2.051 140 E HA -0.141 4.249 4.350 0.066 0.000 0.189 140 E C 1.773 178.368 176.600 -0.007 0.000 0.979 140 E CA 1.071 57.476 56.400 0.008 0.000 0.803 140 E CB -0.265 29.446 29.700 0.018 0.000 0.761 140 E HN 0.402 nan 8.360 nan 0.000 0.451 141 A N 1.374 124.196 122.820 0.003 0.000 2.070 141 A HA -0.024 4.336 4.320 0.066 0.000 0.220 141 A C 2.190 179.769 177.584 -0.007 0.000 1.159 141 A CA 0.766 52.805 52.037 0.004 0.000 0.656 141 A CB -0.384 18.628 19.000 0.020 0.000 0.800 141 A HN 0.337 nan 8.150 nan 0.000 0.453 142 L N -0.554 120.651 121.223 -0.029 0.000 2.628 142 L HA 0.078 4.457 4.340 0.066 0.000 0.229 142 L C -0.002 176.789 176.870 -0.130 0.000 1.137 142 L CA -0.115 54.687 54.840 -0.065 0.000 0.909 142 L CB -0.230 41.787 42.059 -0.071 0.000 1.137 142 L HN 0.317 nan 8.230 nan 0.000 0.470 143 E N -0.015 120.124 120.200 -0.102 0.000 2.403 143 E HA -0.260 4.130 4.350 0.066 0.000 0.241 143 E C 1.064 177.547 176.600 -0.196 0.000 1.201 143 E CA 0.508 56.841 56.400 -0.111 0.000 0.721 143 E CB -1.984 27.661 29.700 -0.091 0.000 1.245 143 E HN 0.548 nan 8.360 nan 0.000 0.392 144 L N -0.098 120.950 121.223 -0.291 0.000 2.456 144 L HA -0.124 4.256 4.340 0.066 0.000 0.224 144 L C 1.600 178.211 176.870 -0.431 0.000 1.148 144 L CA 0.958 55.431 54.840 -0.611 0.000 0.825 144 L CB -0.149 41.341 42.059 -0.948 0.000 0.937 144 L HN -0.026 nan 8.230 nan 0.000 0.450 145 D N -0.941 119.397 120.400 -0.104 0.000 2.340 145 D HA 0.005 4.685 4.640 0.066 0.000 0.220 145 D C 1.260 177.579 176.300 0.031 0.000 1.039 145 D CA 0.433 54.481 54.000 0.080 0.000 0.866 145 D CB 0.489 41.345 40.800 0.093 0.000 0.913 145 D HN 0.146 nan 8.370 nan 0.000 0.523 146 S N 0.171 115.841 115.700 -0.049 0.000 2.574 146 S HA 0.257 4.767 4.470 0.066 0.000 0.242 146 S C 0.741 175.312 174.600 -0.049 0.000 0.982 146 S CA -0.305 57.871 58.200 -0.039 0.000 0.977 146 S CB 0.737 63.904 63.200 -0.055 0.000 0.814 146 S HN 0.155 nan 8.310 nan 0.000 0.464 147 I N 1.872 122.414 120.570 -0.046 0.000 2.359 147 I HA 0.427 4.637 4.170 0.066 0.000 0.294 147 I C 0.961 177.127 176.117 0.080 0.000 0.987 147 I CA -0.536 60.751 61.300 -0.022 0.000 1.225 147 I CB 1.318 39.228 38.000 -0.149 0.000 1.366 147 I HN 0.002 nan 8.210 nan 0.000 0.466 148 R N 2.267 122.800 120.500 0.056 0.000 2.507 148 R HA 0.194 4.574 4.340 0.066 0.000 0.230 148 R C 1.084 177.382 176.300 -0.004 0.000 0.897 148 R CA 0.233 56.355 56.100 0.037 0.000 1.006 148 R CB 0.376 30.681 30.300 0.009 0.000 1.341 148 R HN 0.465 nan 8.270 nan 0.000 0.604 149 S N 0.531 116.203 115.700 -0.048 0.000 2.556 149 S HA 0.196 4.706 4.470 0.066 0.000 0.216 149 S C 0.014 174.362 174.600 -0.421 0.000 0.970 149 S CA -0.085 57.975 58.200 -0.233 0.000 0.912 149 S CB 0.158 63.160 63.200 -0.331 0.000 0.790 149 S HN 0.235 nan 8.310 nan 0.000 0.504 150 H N 0.729 119.860 119.070 0.103 0.000 2.771 150 H HA 0.286 4.874 4.556 0.054 0.000 0.361 150 H C -0.652 174.855 175.328 0.298 0.000 1.108 150 H CA -0.576 55.578 56.048 0.177 0.000 1.201 150 H CB 0.857 30.694 29.762 0.125 0.000 1.681 150 H HN 0.211 nan 8.280 nan 0.000 0.534 151 H N 3.175 122.431 119.070 0.310 0.000 2.764 151 H HA 0.009 4.585 4.556 0.034 0.000 0.341 151 H C -0.056 175.576 175.328 0.506 0.000 1.072 151 H CA 0.455 56.686 56.048 0.305 0.000 1.444 151 H CB 1.217 31.101 29.762 0.203 0.000 1.458 151 H HN 0.600 nan 8.280 nan 0.000 0.572 152 W N 3.244 124.758 121.300 0.358 0.000 3.137 152 W HA 0.544 5.360 4.660 0.259 0.000 0.324 152 W C -1.799 174.607 176.519 -0.188 0.000 1.253 152 W CA -1.027 56.430 57.345 0.188 0.000 1.183 152 W CB 1.716 31.212 29.460 0.059 0.000 1.424 152 W HN 0.518 nan 8.180 nan 0.000 0.566 153 R N 3.205 123.526 120.500 -0.299 0.000 2.548 153 R HA 0.491 4.871 4.340 0.066 0.000 0.280 153 R C -1.801 174.400 176.300 -0.166 0.000 1.061 153 R CA -0.697 54.985 56.100 -0.697 0.000 0.915 153 R CB 2.306 31.511 30.300 -1.825 0.000 1.210 153 R HN 0.560 nan 8.270 nan 0.000 0.442 154 I N 3.564 124.157 120.570 0.037 0.000 2.353 154 I HA 0.345 4.554 4.170 0.066 0.000 0.293 154 I C -1.287 174.836 176.117 0.011 0.000 0.992 154 I CA -0.134 61.234 61.300 0.114 0.000 1.268 154 I CB 1.623 39.766 38.000 0.239 0.000 1.387 154 I HN 0.794 nan 8.210 nan 0.000 0.478 155 Q N 5.695 125.539 119.800 0.073 0.000 2.292 155 Q HA 0.602 4.982 4.340 0.066 0.000 0.270 155 Q C -0.682 175.457 176.000 0.232 0.000 1.024 155 Q CA -0.532 55.353 55.803 0.136 0.000 0.768 155 Q CB 1.849 30.692 28.738 0.174 0.000 1.250 155 Q HN 0.829 nan 8.270 nan 0.000 0.447 156 G N 1.769 110.652 108.800 0.138 0.000 2.527 156 G HA2 0.539 4.539 3.960 0.066 0.000 0.248 156 G HA3 0.539 4.539 3.960 0.066 0.000 0.248 156 G C -0.186 174.762 174.900 0.079 0.000 1.231 156 G CA 0.346 45.506 45.100 0.101 0.000 0.838 156 G HN 1.210 nan 8.290 nan 0.000 0.570 157 C N -1.442 117.861 119.300 0.005 0.000 3.249 157 C HA 0.841 5.341 4.460 0.066 0.000 0.350 157 C C -0.509 174.411 174.990 -0.117 0.000 1.431 157 C CA -0.865 58.099 59.018 -0.090 0.000 1.209 157 C CB 1.348 28.924 27.740 -0.274 0.000 1.546 157 C HN 1.015 nan 8.230 nan 0.000 0.450 158 S N -0.373 115.236 115.700 -0.152 0.000 2.775 158 S HA 0.635 5.145 4.470 0.066 0.000 0.277 158 S C 0.611 175.103 174.600 -0.181 0.000 1.156 158 S CA 0.405 58.523 58.200 -0.136 0.000 1.081 158 S CB 1.064 64.213 63.200 -0.086 0.000 1.054 158 S HN 2.050 nan 8.310 nan 0.000 0.482 159 A N 4.151 126.840 122.820 -0.219 0.000 1.972 159 A HA 0.015 4.375 4.320 0.066 0.000 0.219 159 A C 1.918 179.397 177.584 -0.175 0.000 1.169 159 A CA 1.744 53.631 52.037 -0.250 0.000 0.635 159 A CB -0.616 18.229 19.000 -0.258 0.000 0.810 159 A HN 0.770 nan 8.150 nan 0.000 0.446 160 V N 0.269 120.105 119.914 -0.129 0.000 2.626 160 V HA -0.162 3.998 4.120 0.066 0.000 0.252 160 V C 2.638 178.684 176.094 -0.080 0.000 1.067 160 V CA 2.278 64.521 62.300 -0.095 0.000 1.081 160 V CB -0.627 31.152 31.823 -0.073 0.000 0.686 160 V HN 0.871 nan 8.190 nan 0.000 0.468 161 T N -4.464 110.042 114.554 -0.081 0.000 3.010 161 T HA 0.356 4.746 4.350 0.066 0.000 0.257 161 T C 1.502 176.165 174.700 -0.062 0.000 1.020 161 T CA 0.816 62.880 62.100 -0.059 0.000 0.938 161 T CB 0.934 69.775 68.868 -0.045 0.000 1.049 161 T HN 0.821 nan 8.240 nan 0.000 0.522 162 G N 1.667 110.410 108.800 -0.095 0.000 2.162 162 G HA2 -0.286 3.713 3.960 0.066 0.000 0.260 162 G HA3 -0.286 3.713 3.960 0.066 0.000 0.260 162 G C -0.159 174.702 174.900 -0.065 0.000 0.976 162 G CA 0.262 45.306 45.100 -0.093 0.000 0.655 162 G HN 0.854 nan 8.290 nan 0.000 0.533 163 E N 0.843 121.006 120.200 -0.063 0.000 2.351 163 E HA 0.383 4.772 4.350 0.066 0.000 0.266 163 E C 0.758 177.335 176.600 -0.038 0.000 1.031 163 E CA 0.248 56.627 56.400 -0.035 0.000 0.911 163 E CB 0.076 29.759 29.700 -0.029 0.000 0.986 163 E HN 0.240 nan 8.360 nan 0.000 0.446 164 D N 2.715 123.120 120.400 0.007 0.000 3.028 164 D HA -0.226 4.453 4.640 0.066 0.000 0.207 164 D C 0.960 177.305 176.300 0.074 0.000 1.100 164 D CA 0.870 54.898 54.000 0.047 0.000 0.995 164 D CB -1.047 39.780 40.800 0.045 0.000 1.108 164 D HN 0.523 nan 8.370 nan 0.000 0.421 165 L N 0.110 121.340 121.223 0.012 0.000 2.109 165 L HA -0.067 4.312 4.340 0.066 0.000 0.207 165 L C 2.702 179.762 176.870 0.318 0.000 1.086 165 L CA 0.904 55.770 54.840 0.043 0.000 0.760 165 L CB -0.295 41.733 42.059 -0.051 0.000 0.910 165 L HN 0.117 nan 8.230 nan 0.000 0.437 166 L N -0.507 120.851 121.223 0.225 0.000 2.093 166 L HA -0.119 4.260 4.340 0.066 0.000 0.208 166 L C -0.206 176.805 176.870 0.235 0.000 1.085 166 L CA 1.138 56.105 54.840 0.213 0.000 0.755 166 L CB -1.782 40.376 42.059 0.165 0.000 0.904 166 L HN 0.192 nan 8.230 nan 0.000 0.435 167 P HA -0.131 nan 4.420 nan 0.000 0.217 167 P C 1.632 179.091 177.300 0.265 0.000 1.150 167 P CA 1.711 64.938 63.100 0.210 0.000 0.832 167 P CB -0.140 31.659 31.700 0.164 0.000 0.787 168 G N -0.064 108.941 108.800 0.341 0.000 2.404 168 G HA2 -0.205 3.795 3.960 0.066 0.000 0.215 168 G HA3 -0.205 3.795 3.960 0.066 0.000 0.215 168 G C 1.424 176.492 174.900 0.280 0.000 1.174 168 G CA 0.472 45.760 45.100 0.314 0.000 0.780 168 G HN 0.112 nan 8.290 nan 0.000 0.537 169 I N 1.722 122.489 120.570 0.327 0.000 2.226 169 I HA -0.092 4.118 4.170 0.066 0.000 0.245 169 I C 2.231 178.433 176.117 0.141 0.000 1.100 169 I CA 1.100 62.512 61.300 0.186 0.000 1.374 169 I CB -0.912 37.129 38.000 0.068 0.000 1.057 169 I HN 0.092 nan 8.210 nan 0.000 0.413 170 D N -0.277 120.240 120.400 0.195 0.000 2.104 170 D HA -0.253 4.427 4.640 0.066 0.000 0.194 170 D C 1.909 178.282 176.300 0.121 0.000 0.994 170 D CA 1.164 55.263 54.000 0.166 0.000 0.830 170 D CB -0.466 40.446 40.800 0.187 0.000 0.959 170 D HN 0.477 nan 8.370 nan 0.000 0.452 171 W N 1.346 122.661 121.300 0.025 0.000 2.335 171 W HA -0.205 4.355 4.660 -0.167 0.000 0.311 171 W C 2.095 178.592 176.519 -0.037 0.000 1.213 171 W CA 1.134 58.477 57.345 -0.003 0.000 1.274 171 W CB -0.581 28.878 29.460 -0.001 0.000 1.148 171 W HN 0.010 nan 8.180 nan 0.000 0.498 172 L N 0.997 122.242 121.223 0.037 0.000 2.012 172 L HA -0.201 4.179 4.340 0.066 0.000 0.210 172 L C 2.319 178.954 176.870 -0.391 0.000 1.073 172 L CA 2.136 56.840 54.840 -0.227 0.000 0.748 172 L CB -1.118 40.964 42.059 0.038 0.000 0.891 172 L HN 0.148 nan 8.230 nan 0.000 0.431 173 L N -0.845 120.200 121.223 -0.296 0.000 2.275 173 L HA -0.140 4.240 4.340 0.066 0.000 0.215 173 L C 2.052 178.676 176.870 -0.410 0.000 1.119 173 L CA 0.710 55.275 54.840 -0.458 0.000 0.790 173 L CB -0.777 41.039 42.059 -0.405 0.000 0.919 173 L HN 0.339 nan 8.230 nan 0.000 0.443 174 D N 0.097 120.296 120.400 -0.336 0.000 2.120 174 D HA -0.179 4.501 4.640 0.066 0.000 0.202 174 D C 1.680 177.756 176.300 -0.373 0.000 0.972 174 D CA 1.321 55.156 54.000 -0.275 0.000 0.837 174 D CB 0.073 40.726 40.800 -0.246 0.000 0.989 174 D HN 0.298 nan 8.370 nan 0.000 0.469 175 D N 0.323 120.345 120.400 -0.630 0.000 2.117 175 D HA -0.090 4.590 4.640 0.066 0.000 0.197 175 D C 2.193 178.223 176.300 -0.451 0.000 0.987 175 D CA 0.722 54.345 54.000 -0.630 0.000 0.829 175 D CB -0.000 40.217 40.800 -0.971 0.000 0.961 175 D HN 0.111 nan 8.370 nan 0.000 0.460 176 I N -0.043 120.277 120.570 -0.417 0.000 2.361 176 I HA -0.226 3.984 4.170 0.066 0.000 0.251 176 I C 2.292 178.290 176.117 -0.198 0.000 1.133 176 I CA 0.588 61.708 61.300 -0.299 0.000 1.413 176 I CB -0.227 37.578 38.000 -0.325 0.000 1.073 176 I HN 0.009 nan 8.210 nan 0.000 0.424 177 S N 0.350 115.951 115.700 -0.166 0.000 2.382 177 S HA -0.161 4.348 4.470 0.066 0.000 0.228 177 S C 2.189 176.761 174.600 -0.046 0.000 1.027 177 S CA 1.600 59.798 58.200 -0.004 0.000 0.991 177 S CB -0.151 63.094 63.200 0.076 0.000 0.823 177 S HN 0.411 nan 8.310 nan 0.000 0.469 178 S N 0.683 116.313 115.700 -0.117 0.000 2.419 178 S HA 0.020 4.530 4.470 0.066 0.000 0.233 178 S C 0.600 175.144 174.600 -0.094 0.000 1.016 178 S CA 0.481 58.616 58.200 -0.108 0.000 0.974 178 S CB -0.182 62.925 63.200 -0.155 0.000 0.786 178 S HN 0.399 nan 8.310 nan 0.000 0.492 179 R N 0.000 120.432 120.500 -0.113 0.000 2.786 179 R HA 0.000 4.380 4.340 0.066 0.000 0.208 179 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 179 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535