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 1gtp_1_I DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 S N -1.149 114.557 115.700 0.009 0.000 6.462 2 S HA 0.140 nan 4.470 nan 0.000 0.096 2 S C -1.132 173.478 174.600 0.015 0.000 1.299 2 S CA 0.212 58.420 58.200 0.013 0.000 1.233 2 S CB 0.749 63.954 63.200 0.008 0.000 1.853 2 S HN -0.345 7.969 8.310 0.007 0.000 0.591 3 L N 2.698 123.922 121.223 0.002 0.000 2.325 3 L HA 0.280 nan 4.340 nan 0.000 0.278 3 L C -0.405 176.454 176.870 -0.018 0.000 1.023 3 L CA -0.422 54.415 54.840 -0.005 0.000 0.811 3 L CB 1.509 43.546 42.059 -0.036 0.000 1.249 3 L HN -0.066 8.161 8.230 -0.006 0.000 0.431 4 S N 2.468 118.158 115.700 -0.017 0.000 2.624 4 S HA 0.133 nan 4.470 nan 0.000 0.263 4 S C 0.693 175.262 174.600 -0.051 0.000 1.287 4 S CA -0.714 57.477 58.200 -0.016 0.000 0.990 4 S CB 1.479 64.689 63.200 0.016 0.000 0.950 4 S HN 0.118 8.425 8.310 -0.005 0.000 0.561 5 K N 2.320 122.698 120.400 -0.037 0.000 2.063 5 K HA -0.366 nan 4.320 nan 0.000 0.208 5 K C 2.319 178.870 176.600 -0.082 0.000 1.048 5 K CA 3.497 59.755 56.287 -0.048 0.000 0.928 5 K CB -0.227 32.257 32.500 -0.027 0.000 0.713 5 K HN 0.679 8.918 8.250 -0.019 0.000 0.442 6 E N -1.191 118.965 120.200 -0.075 0.000 2.031 6 E HA -0.279 nan 4.350 nan 0.000 0.193 6 E C 2.005 178.375 176.600 -0.383 0.000 0.994 6 E CA 3.007 59.336 56.400 -0.119 0.000 0.800 6 E CB -0.891 28.831 29.700 0.037 0.000 0.752 6 E HN 0.166 8.493 8.360 -0.035 0.012 0.447 7 A N -0.947 121.584 122.820 -0.482 0.000 1.883 7 A HA -0.320 nan 4.320 nan 0.000 0.217 7 A C 2.054 179.383 177.584 -0.424 0.000 1.186 7 A CA 3.009 54.635 52.037 -0.685 0.000 0.624 7 A CB -0.934 17.890 19.000 -0.292 0.000 0.822 7 A HN -0.436 7.558 8.150 -0.261 0.000 0.444 8 A N -1.341 121.328 122.820 -0.253 0.000 1.865 8 A HA -0.341 nan 4.320 nan 0.000 0.217 8 A C 2.003 179.490 177.584 -0.161 0.000 1.191 8 A CA 3.058 54.990 52.037 -0.175 0.000 0.623 8 A CB -0.863 18.073 19.000 -0.107 0.000 0.826 8 A HN -0.218 7.810 8.150 -0.203 0.000 0.444 9 L N -1.776 119.360 121.223 -0.146 0.000 1.971 9 L HA -0.527 nan 4.340 nan 0.000 0.215 9 L C 2.294 179.102 176.870 -0.103 0.000 1.072 9 L CA 3.400 58.175 54.840 -0.108 0.000 0.758 9 L CB -0.489 41.522 42.059 -0.080 0.000 0.889 9 L HN -0.075 8.068 8.230 -0.146 0.000 0.433 10 V N -1.244 118.596 119.914 -0.123 0.000 2.255 10 V HA -0.561 nan 4.120 nan 0.000 0.247 10 V C 1.978 178.087 176.094 0.026 0.000 1.051 10 V CA 4.662 66.955 62.300 -0.011 0.000 1.018 10 V CB -1.038 30.790 31.823 0.008 0.000 0.641 10 V HN 0.075 8.142 8.190 -0.204 0.000 0.445 11 H N -0.402 118.511 119.070 -0.262 0.000 2.319 11 H HA -0.451 nan 4.556 nan 0.000 0.299 11 H C 1.973 177.191 175.328 -0.184 0.000 1.092 11 H CA 3.730 59.540 56.048 -0.397 0.000 1.302 11 H CB -0.152 29.062 29.762 -0.913 0.000 1.373 11 H HN 0.085 8.233 8.280 -0.220 0.000 0.497 12 E N -0.890 119.123 120.200 -0.311 0.000 2.051 12 E HA -0.474 nan 4.350 nan 0.000 0.192 12 E C 2.287 178.773 176.600 -0.190 0.000 0.991 12 E CA 3.016 59.242 56.400 -0.291 0.000 0.799 12 E CB -0.142 29.457 29.700 -0.169 0.000 0.748 12 E HN 0.051 8.292 8.360 -0.197 0.000 0.449 13 A N -0.108 122.645 122.820 -0.112 0.000 1.892 13 A HA -0.281 nan 4.320 nan 0.000 0.218 13 A C 2.247 179.798 177.584 -0.056 0.000 1.188 13 A CA 3.217 55.215 52.037 -0.064 0.000 0.631 13 A CB -0.764 18.218 19.000 -0.030 0.000 0.822 13 A HN 0.200 8.289 8.150 -0.101 0.000 0.447 14 L N -2.460 118.741 121.223 -0.036 0.000 2.017 14 L HA -0.430 nan 4.340 nan 0.000 0.208 14 L C 2.306 179.150 176.870 -0.043 0.000 1.073 14 L CA 3.229 58.069 54.840 0.000 0.000 0.745 14 L CB -0.352 41.781 42.059 0.124 0.000 0.894 14 L HN 0.010 8.227 8.230 -0.021 0.000 0.432 15 V N -1.170 118.662 119.914 -0.137 0.000 2.343 15 V HA -0.458 nan 4.120 nan 0.000 0.247 15 V C 2.686 178.724 176.094 -0.093 0.000 1.051 15 V CA 3.893 66.107 62.300 -0.143 0.000 1.036 15 V CB -1.322 30.330 31.823 -0.284 0.000 0.654 15 V HN -0.034 8.020 8.190 -0.227 0.000 0.451 16 A N 0.920 123.682 122.820 -0.097 0.000 1.883 16 A HA -0.266 nan 4.320 nan 0.000 0.217 16 A C 1.562 179.120 177.584 -0.044 0.000 1.186 16 A CA 3.034 55.031 52.037 -0.066 0.000 0.624 16 A CB -0.424 18.537 19.000 -0.064 0.000 0.822 16 A HN 0.475 8.551 8.150 -0.124 0.000 0.444 17 R N -3.098 117.379 120.500 -0.038 0.000 2.307 17 R HA 0.021 nan 4.340 nan 0.000 0.199 17 R C 0.007 176.296 176.300 -0.018 0.000 1.000 17 R CA -0.868 55.216 56.100 -0.025 0.000 1.023 17 R CB -0.165 30.121 30.300 -0.024 0.000 0.908 17 R HN -0.161 8.082 8.270 -0.044 0.000 0.473 18 G N -2.267 106.522 108.800 -0.019 0.000 2.198 18 G HA2 -0.339 nan 3.960 nan 0.000 0.257 18 G HA3 -0.339 nan 3.960 nan 0.000 0.257 18 G C -0.010 174.892 174.900 0.004 0.000 1.042 18 G CA 0.670 45.766 45.100 -0.008 0.000 0.791 18 G HN -0.420 7.650 8.290 -0.030 0.202 0.502 19 L N -2.673 118.554 121.223 0.006 0.000 2.728 19 L HA 0.205 nan 4.340 nan 0.000 0.238 19 L C -0.755 176.143 176.870 0.047 0.000 1.143 19 L CA -0.903 53.946 54.840 0.014 0.000 0.937 19 L CB 0.336 42.390 42.059 -0.009 0.000 1.225 19 L HN -0.070 8.142 8.230 -0.001 0.017 0.507 20 E N -1.521 118.724 120.200 0.074 0.000 2.392 20 E HA -0.069 nan 4.350 nan 0.000 0.259 20 E C -0.058 176.616 176.600 0.124 0.000 1.108 20 E CA -0.181 56.308 56.400 0.148 0.000 0.916 20 E CB 1.179 30.985 29.700 0.177 0.000 0.989 20 E HN -0.660 7.670 8.360 0.048 0.058 0.432 21 T N 4.341 118.986 114.554 0.152 0.000 2.916 21 T HA 0.156 nan 4.350 nan 0.000 0.303 21 T C -1.824 172.923 174.700 0.078 0.000 1.025 21 T CA -0.445 61.710 62.100 0.092 0.000 1.142 21 T CB -0.174 68.736 68.868 0.070 0.000 0.947 21 T HN 0.237 8.608 8.240 0.219 0.000 0.544 22 P HA -0.085 nan 4.420 nan 0.000 0.252 22 P C -1.464 175.854 177.300 0.030 0.000 1.183 22 P CA 0.509 63.632 63.100 0.038 0.000 0.973 22 P CB -0.302 31.413 31.700 0.025 0.000 0.990 23 L N 2.737 123.989 121.223 0.048 0.000 2.354 23 L HA 0.322 nan 4.340 nan 0.000 0.269 23 L C -0.240 176.652 176.870 0.036 0.000 1.005 23 L CA -0.693 54.172 54.840 0.041 0.000 0.819 23 L CB 2.351 44.452 42.059 0.070 0.000 1.311 23 L HN -0.088 8.181 8.230 0.066 0.000 0.423 24 R N 2.905 123.417 120.500 0.020 0.000 2.532 24 R HA 0.434 nan 4.340 nan 0.000 0.295 24 R C -1.978 174.331 176.300 0.014 0.000 0.968 24 R CA -2.641 53.467 56.100 0.012 0.000 0.916 24 R CB 0.552 30.852 30.300 -0.001 0.000 1.124 24 R HN 0.192 8.470 8.270 0.013 0.000 0.463 25 P HA 0.096 nan 4.420 nan 0.000 0.268 25 P C -2.015 175.281 177.300 -0.007 0.000 1.205 25 P CA -1.036 62.068 63.100 0.008 0.000 0.771 25 P CB -0.065 31.637 31.700 0.002 0.000 0.858 26 P HA -0.040 nan 4.420 nan 0.000 0.257 26 P C -0.115 177.159 177.300 -0.044 0.000 1.189 26 P CA 0.070 63.169 63.100 -0.001 0.000 0.780 26 P CB 0.445 32.157 31.700 0.020 0.000 0.772 27 V N 3.796 123.668 119.914 -0.070 0.000 2.380 27 V HA -0.213 nan 4.120 nan 0.000 0.251 27 V C 0.631 176.456 176.094 -0.450 0.000 1.063 27 V CA 1.699 63.873 62.300 -0.210 0.000 1.055 27 V CB -0.350 31.395 31.823 -0.130 0.000 0.657 27 V HN 0.369 8.541 8.190 -0.030 0.000 0.455 28 H N -3.956 115.128 119.070 0.022 0.000 3.046 28 H HA 0.186 nan 4.556 nan 0.000 0.363 28 H C -1.325 174.018 175.328 0.024 0.000 1.203 28 H CA -1.262 54.799 56.048 0.022 0.000 1.169 28 H CB 2.341 32.117 29.762 0.023 0.000 1.851 28 H HN -0.500 7.780 8.280 0.034 0.021 0.546 29 E N 3.801 124.095 120.200 0.157 0.000 1.985 29 E HA -0.042 nan 4.350 nan 0.000 0.268 29 E C -0.730 175.922 176.600 0.087 0.000 1.219 29 E CA 0.461 56.917 56.400 0.094 0.000 0.942 29 E CB -0.469 29.273 29.700 0.071 0.000 1.045 29 E HN 0.211 8.676 8.360 0.175 0.000 0.413 30 M N 4.639 124.289 119.600 0.083 0.000 2.404 30 M HA 0.131 nan 4.480 nan 0.000 0.338 30 M C -0.355 175.980 176.300 0.058 0.000 1.150 30 M CA -0.734 54.608 55.300 0.069 0.000 1.016 30 M CB 2.101 34.748 32.600 0.078 0.000 1.672 30 M HN -0.331 8.009 8.290 0.083 0.000 0.448 31 D N 2.508 122.938 120.400 0.049 0.000 2.372 31 D HA 0.069 nan 4.640 nan 0.000 0.243 31 D C 0.561 176.892 176.300 0.052 0.000 1.121 31 D CA 0.437 54.464 54.000 0.045 0.000 0.898 31 D CB 0.890 41.712 40.800 0.037 0.000 1.202 31 D HN 0.122 8.519 8.370 0.046 0.000 0.428 32 N N 2.518 121.250 118.700 0.052 0.000 2.205 32 N HA -0.391 nan 4.740 nan 0.000 0.186 32 N C 1.768 177.315 175.510 0.062 0.000 1.015 32 N CA 3.334 56.420 53.050 0.061 0.000 0.862 32 N CB -0.219 38.302 38.487 0.057 0.000 0.986 32 N HN 0.567 8.975 8.380 0.047 0.000 0.429 33 E N -1.926 118.304 120.200 0.050 0.000 2.058 33 E HA -0.346 nan 4.350 nan 0.000 0.194 33 E C 2.264 178.898 176.600 0.056 0.000 0.997 33 E CA 3.975 60.403 56.400 0.047 0.000 0.801 33 E CB -0.496 29.224 29.700 0.034 0.000 0.746 33 E HN 0.646 9.010 8.360 0.044 0.022 0.450 34 T N -3.002 111.584 114.554 0.054 0.000 2.867 34 T HA -0.139 nan 4.350 nan 0.000 0.268 34 T C 2.169 176.913 174.700 0.073 0.000 1.057 34 T CA 3.290 65.424 62.100 0.056 0.000 1.136 34 T CB -0.732 68.164 68.868 0.047 0.000 0.874 34 T HN -0.413 7.770 8.240 0.049 0.086 0.466 35 R N 1.643 122.191 120.500 0.080 0.000 2.066 35 R HA -0.341 nan 4.340 nan 0.000 0.232 35 R C 2.213 178.580 176.300 0.112 0.000 1.131 35 R CA 3.784 59.943 56.100 0.098 0.000 0.955 35 R CB -0.166 30.192 30.300 0.098 0.000 0.851 35 R HN -0.169 8.073 8.270 0.073 0.072 0.432 36 K N -0.322 120.140 120.400 0.103 0.000 2.009 36 K HA -0.386 nan 4.320 nan 0.000 0.210 36 K C 2.447 179.110 176.600 0.105 0.000 1.049 36 K CA 3.507 59.858 56.287 0.107 0.000 0.929 36 K CB -0.256 32.301 32.500 0.096 0.000 0.714 36 K HN 0.268 8.573 8.250 0.092 0.000 0.440 37 S N 0.052 115.813 115.700 0.101 0.000 2.370 37 S HA -0.340 nan 4.470 nan 0.000 0.226 37 S C 2.284 176.923 174.600 0.066 0.000 1.033 37 S CA 3.239 61.496 58.200 0.096 0.000 1.011 37 S CB -0.304 62.947 63.200 0.084 0.000 0.852 37 S HN -0.190 8.175 8.310 0.092 0.000 0.457 38 L N 1.924 123.198 121.223 0.085 0.000 2.017 38 L HA -0.342 nan 4.340 nan 0.000 0.208 38 L C 2.234 179.221 176.870 0.196 0.000 1.073 38 L CA 2.964 57.869 54.840 0.109 0.000 0.745 38 L CB -0.351 41.797 42.059 0.148 0.000 0.894 38 L HN -0.158 8.126 8.230 0.090 0.000 0.432 39 I N -1.045 119.640 120.570 0.193 0.000 2.179 39 I HA -0.626 nan 4.170 nan 0.000 0.242 39 I C 1.668 177.853 176.117 0.114 0.000 1.088 39 I CA 4.114 65.537 61.300 0.206 0.000 1.357 39 I CB -0.495 37.613 38.000 0.180 0.000 1.051 39 I HN 0.200 8.505 8.210 0.158 0.000 0.409 40 A N -1.105 121.731 122.820 0.026 0.000 1.917 40 A HA -0.348 nan 4.320 nan 0.000 0.219 40 A C 2.084 179.601 177.584 -0.112 0.000 1.182 40 A CA 3.505 55.482 52.037 -0.100 0.000 0.633 40 A CB -1.095 17.794 19.000 -0.185 0.000 0.819 40 A HN 0.587 8.768 8.150 0.050 0.000 0.448 41 G N -2.107 106.646 108.800 -0.080 0.000 2.421 41 G HA2 -0.373 nan 3.960 nan 0.000 0.216 41 G HA3 -0.373 nan 3.960 nan 0.000 0.216 41 G C 1.406 176.227 174.900 -0.131 0.000 1.171 41 G CA 2.135 47.156 45.100 -0.131 0.000 0.775 41 G HN -0.028 8.159 8.290 -0.040 0.079 0.543 42 H N 2.710 121.770 119.070 -0.016 0.000 2.387 42 H HA -0.204 nan 4.556 nan 0.000 0.299 42 H C 2.586 177.907 175.328 -0.012 0.000 1.090 42 H CA 3.876 59.923 56.048 -0.002 0.000 1.332 42 H CB -0.026 29.749 29.762 0.021 0.000 1.386 42 H HN -0.348 7.933 8.280 0.002 0.000 0.516 43 M N -1.117 118.535 119.600 0.087 0.000 2.086 43 M HA -0.293 nan 4.480 nan 0.000 0.261 43 M C 2.314 178.605 176.300 -0.015 0.000 1.067 43 M CA 2.172 57.484 55.300 0.021 0.000 1.116 43 M CB -1.412 31.164 32.600 -0.040 0.000 1.348 43 M HN 0.362 8.708 8.290 0.092 0.000 0.407 44 T N 2.721 117.243 114.554 -0.053 0.000 2.665 44 T HA -0.406 nan 4.350 nan 0.000 0.268 44 T C 2.279 176.959 174.700 -0.033 0.000 1.035 44 T CA 5.275 67.338 62.100 -0.062 0.000 1.151 44 T CB -0.798 68.018 68.868 -0.088 0.000 0.862 44 T HN 0.315 8.512 8.240 -0.073 0.000 0.438 45 E N 0.869 121.055 120.200 -0.024 0.000 2.051 45 E HA -0.294 nan 4.350 nan 0.000 0.192 45 E C 2.332 178.938 176.600 0.010 0.000 0.991 45 E CA 2.781 59.176 56.400 -0.008 0.000 0.799 45 E CB -0.722 28.975 29.700 -0.005 0.000 0.748 45 E HN -0.429 7.910 8.360 -0.035 0.000 0.449 46 I N 0.457 121.042 120.570 0.026 0.000 2.179 46 I HA -0.558 nan 4.170 nan 0.000 0.242 46 I C 2.197 178.324 176.117 0.016 0.000 1.088 46 I CA 3.866 65.184 61.300 0.029 0.000 1.357 46 I CB -0.169 37.857 38.000 0.043 0.000 1.051 46 I HN -0.099 8.063 8.210 0.035 0.069 0.409 47 M N -1.649 117.954 119.600 0.006 0.000 2.108 47 M HA -0.543 nan 4.480 nan 0.000 0.261 47 M C 2.394 178.694 176.300 -0.000 0.000 1.066 47 M CA 4.325 59.625 55.300 0.000 0.000 1.107 47 M CB -0.341 32.252 32.600 -0.011 0.000 1.356 47 M HN 0.088 8.380 8.290 0.003 0.000 0.406 48 Q N -0.892 118.905 119.800 -0.004 0.000 2.124 48 Q HA -0.258 nan 4.340 nan 0.000 0.202 48 Q C 3.299 179.299 176.000 0.001 0.000 0.977 48 Q CA 2.893 58.694 55.803 -0.004 0.000 0.850 48 Q CB -0.081 28.652 28.738 -0.008 0.000 0.901 48 Q HN -0.171 8.095 8.270 -0.007 0.000 0.429 49 L N -0.229 120.997 121.223 0.005 0.000 2.191 49 L HA -0.294 nan 4.340 nan 0.000 0.212 49 L C 1.472 178.348 176.870 0.009 0.000 1.103 49 L CA 2.799 57.644 54.840 0.008 0.000 0.769 49 L CB -0.074 41.992 42.059 0.013 0.000 0.908 49 L HN 0.075 8.230 8.230 0.006 0.079 0.438 50 L N -4.881 116.348 121.223 0.010 0.000 2.599 50 L HA -0.058 nan 4.340 nan 0.000 0.230 50 L C -0.061 176.814 176.870 0.007 0.000 1.141 50 L CA 0.210 55.056 54.840 0.010 0.000 0.877 50 L CB 0.146 42.213 42.059 0.013 0.000 1.009 50 L HN -0.473 7.624 8.230 0.009 0.139 0.447 51 N N -3.832 114.871 118.700 0.005 0.000 2.829 51 N HA -0.313 nan 4.740 nan 0.000 0.250 51 N C -0.589 174.922 175.510 0.002 0.000 1.090 51 N CA 1.133 54.185 53.050 0.003 0.000 0.781 51 N CB -1.531 36.958 38.487 0.004 0.000 1.124 51 N HN -0.118 8.042 8.380 0.004 0.222 0.559 52 L N -0.490 120.734 121.223 0.001 0.000 2.380 52 L HA 0.028 nan 4.340 nan 0.000 0.273 52 L C 0.090 176.959 176.870 -0.003 0.000 1.138 52 L CA -0.036 54.803 54.840 -0.000 0.000 0.832 52 L CB 0.424 42.482 42.059 -0.001 0.000 1.124 52 L HN -0.632 7.569 8.230 0.001 0.030 0.454 53 D N 3.448 123.846 120.400 -0.002 0.000 2.435 53 D HA -0.004 nan 4.640 nan 0.000 0.230 53 D C 0.801 177.099 176.300 -0.003 0.000 1.215 53 D CA -0.712 53.287 54.000 -0.002 0.000 0.947 53 D CB -0.454 40.346 40.800 -0.001 0.000 1.048 53 D HN 0.251 8.620 8.370 -0.001 0.000 0.512 54 L N 4.973 126.193 121.223 -0.006 0.000 2.642 54 L HA -0.192 nan 4.340 nan 0.000 0.236 54 L C 0.444 177.313 176.870 -0.002 0.000 1.169 54 L CA 1.471 56.307 54.840 -0.007 0.000 0.851 54 L CB -0.695 41.356 42.059 -0.013 0.000 0.968 54 L HN -0.060 8.166 8.230 -0.006 0.000 0.453 55 A N -1.810 121.009 122.820 -0.001 0.000 2.119 55 A HA -0.087 nan 4.320 nan 0.000 0.216 55 A C 0.307 177.892 177.584 0.002 0.000 1.152 55 A CA 0.187 52.225 52.037 0.001 0.000 0.708 55 A CB 0.456 19.456 19.000 0.000 0.000 0.805 55 A HN -0.600 7.699 8.150 -0.002 -0.150 0.460 56 D N -0.101 120.300 120.400 0.001 0.000 2.417 56 D HA -0.133 nan 4.640 nan 0.000 0.250 56 D C 1.130 177.431 176.300 0.002 0.000 1.166 56 D CA 0.624 54.625 54.000 0.001 0.000 0.881 56 D CB 1.560 42.360 40.800 -0.000 0.000 1.164 56 D HN -0.671 7.660 8.370 -0.000 0.039 0.467 57 D N 6.393 126.794 120.400 0.002 0.000 2.149 57 D HA -0.412 nan 4.640 nan 0.000 0.194 57 D C 1.701 178.003 176.300 0.003 0.000 1.001 57 D CA 3.477 57.478 54.000 0.003 0.000 0.849 57 D CB -0.412 40.388 40.800 0.001 0.000 0.939 57 D HN 0.444 8.815 8.370 0.001 0.000 0.449 58 S N -0.512 115.188 115.700 0.001 0.000 2.402 58 S HA -0.165 nan 4.470 nan 0.000 0.229 58 S C 1.879 176.479 174.600 -0.001 0.000 1.021 58 S CA 2.677 60.877 58.200 -0.001 0.000 0.974 58 S CB 0.121 63.320 63.200 -0.003 0.000 0.800 58 S HN -0.590 7.837 8.310 -0.000 -0.117 0.484 59 L N 0.233 121.456 121.223 -0.001 0.000 2.416 59 L HA -0.065 nan 4.340 nan 0.000 0.216 59 L C 2.323 179.192 176.870 -0.000 0.000 1.098 59 L CA 1.113 55.952 54.840 -0.003 0.000 0.840 59 L CB 0.020 42.076 42.059 -0.005 0.000 0.981 59 L HN -0.497 7.767 8.230 -0.000 -0.033 0.462 60 M N 1.330 120.934 119.600 0.007 0.000 2.113 60 M HA -0.516 nan 4.480 nan 0.000 0.255 60 M C 1.211 177.536 176.300 0.042 0.000 1.073 60 M CA 4.048 59.359 55.300 0.019 0.000 1.091 60 M CB 0.032 32.646 32.600 0.022 0.000 1.309 60 M HN 0.161 8.455 8.290 0.006 0.000 0.407 61 E N -5.105 115.126 120.200 0.052 0.000 2.481 61 E HA -0.032 nan 4.350 nan 0.000 0.195 61 E C 1.611 178.249 176.600 0.064 0.000 1.047 61 E CA 0.877 57.336 56.400 0.099 0.000 0.867 61 E CB -0.092 29.648 29.700 0.067 0.000 0.858 61 E HN 0.204 8.583 8.360 0.032 0.000 0.513 62 T N 3.177 117.737 114.554 0.010 0.000 2.624 62 T HA -0.180 nan 4.350 nan 0.000 0.268 62 T C -0.643 174.021 174.700 -0.059 0.000 1.041 62 T CA 6.572 68.658 62.100 -0.023 0.000 1.159 62 T CB -2.397 66.454 68.868 -0.029 0.000 0.863 62 T HN -0.321 7.763 8.240 0.006 0.159 0.434 63 P HA -0.238 nan 4.420 nan 0.000 0.216 63 P C 1.891 179.074 177.300 -0.197 0.000 1.150 63 P CA 3.587 66.580 63.100 -0.178 0.000 0.843 63 P CB -0.245 31.307 31.700 -0.247 0.000 0.787 64 H N -2.088 116.955 119.070 -0.045 0.000 2.372 64 H HA -0.126 nan 4.556 nan 0.000 0.301 64 H C 2.530 177.823 175.328 -0.058 0.000 1.065 64 H CA 4.036 60.059 56.048 -0.041 0.000 1.364 64 H CB 0.041 29.787 29.762 -0.027 0.000 1.406 64 H HN -0.559 7.646 8.280 -0.086 0.024 0.521 65 R N 0.051 120.585 120.500 0.056 0.000 2.091 65 R HA -0.389 nan 4.340 nan 0.000 0.238 65 R C 2.582 178.835 176.300 -0.079 0.000 1.136 65 R CA 3.882 59.977 56.100 -0.008 0.000 0.959 65 R CB -0.219 30.072 30.300 -0.016 0.000 0.856 65 R HN 0.013 8.263 8.270 0.071 0.063 0.437 66 I N -0.962 119.520 120.570 -0.147 0.000 2.202 66 I HA -0.472 nan 4.170 nan 0.000 0.242 66 I C 1.370 177.230 176.117 -0.427 0.000 1.091 66 I CA 3.713 64.814 61.300 -0.331 0.000 1.368 66 I CB -0.316 37.457 38.000 -0.378 0.000 1.058 66 I HN 0.398 8.539 8.210 -0.115 0.000 0.410 67 A N -0.560 122.120 122.820 -0.234 0.000 1.883 67 A HA -0.411 nan 4.320 nan 0.000 0.217 67 A C 1.572 179.161 177.584 0.008 0.000 1.186 67 A CA 3.477 55.459 52.037 -0.092 0.000 0.624 67 A CB -1.059 17.941 19.000 -0.001 0.000 0.822 67 A HN -0.406 7.642 8.150 -0.171 0.000 0.444 68 K N -1.364 119.040 120.400 0.007 0.000 2.057 68 K HA -0.324 nan 4.320 nan 0.000 0.207 68 K C 2.021 178.635 176.600 0.025 0.000 1.049 68 K CA 3.004 59.308 56.287 0.029 0.000 0.931 68 K CB -0.030 32.481 32.500 0.019 0.000 0.714 68 K HN -0.164 8.085 8.250 -0.002 0.000 0.440 69 M N 0.153 119.744 119.600 -0.015 0.000 2.080 69 M HA -0.469 nan 4.480 nan 0.000 0.260 69 M C 2.148 178.484 176.300 0.059 0.000 1.068 69 M CA 3.743 59.034 55.300 -0.015 0.000 1.109 69 M CB 0.038 32.605 32.600 -0.055 0.000 1.342 69 M HN -0.242 8.016 8.290 -0.055 0.000 0.405 70 Y N -2.483 117.771 120.300 -0.076 0.000 2.070 70 Y HA -0.401 nan 4.550 nan 0.000 0.279 70 Y C 2.783 178.743 175.900 0.099 0.000 1.134 70 Y CA 1.643 59.742 58.100 -0.002 0.000 1.113 70 Y CB -1.170 37.437 38.460 0.244 0.000 0.981 70 Y HN -0.194 8.159 8.280 0.121 0.000 0.487 71 V N -1.277 118.812 119.914 0.291 0.000 2.295 71 V HA -0.409 nan 4.120 nan 0.000 0.246 71 V C 1.904 178.061 176.094 0.104 0.000 1.049 71 V CA 3.545 65.956 62.300 0.185 0.000 1.024 71 V CB -0.719 31.194 31.823 0.149 0.000 0.648 71 V HN -0.326 8.041 8.190 0.296 0.000 0.447 72 D N -4.305 116.136 120.400 0.070 0.000 2.240 72 D HA 0.075 nan 4.640 nan 0.000 0.206 72 D C 0.973 177.272 176.300 -0.000 0.000 0.963 72 D CA 2.212 56.231 54.000 0.031 0.000 0.863 72 D CB 0.646 41.460 40.800 0.022 0.000 0.973 72 D HN 0.177 8.486 8.370 0.076 0.106 0.501 73 E N -0.902 119.284 120.200 -0.024 0.000 2.587 73 E HA 0.143 nan 4.350 nan 0.000 0.260 73 E C 2.475 178.988 176.600 -0.145 0.000 0.928 73 E CA 0.800 57.157 56.400 -0.073 0.000 1.084 73 E CB 1.286 30.941 29.700 -0.075 0.000 2.100 73 E HN -0.501 7.750 8.360 -0.007 0.104 0.551 74 I N -2.588 117.825 120.570 -0.262 0.000 2.502 74 I HA -0.353 nan 4.170 nan 0.000 0.258 74 I C 0.267 176.080 176.117 -0.507 0.000 1.172 74 I CA 3.035 64.059 61.300 -0.460 0.000 1.430 74 I CB 0.108 37.702 38.000 -0.675 0.000 1.086 74 I HN -0.306 7.765 8.210 -0.231 0.000 0.440 75 F N -4.084 115.785 119.950 -0.134 0.000 2.735 75 F HA 0.387 nan 4.527 nan 0.000 0.308 75 F C 0.877 176.578 175.800 -0.166 0.000 1.112 75 F CA -2.911 54.977 58.000 -0.188 0.000 1.235 75 F CB -0.174 38.705 39.000 -0.202 0.000 1.027 75 F HN -0.679 7.456 8.300 -0.213 0.037 0.528 76 S N 2.817 118.507 115.700 -0.017 0.000 2.442 76 S HA -0.266 nan 4.470 nan 0.000 0.236 76 S C 2.553 177.061 174.600 -0.154 0.000 1.007 76 S CA 3.390 61.566 58.200 -0.040 0.000 0.965 76 S CB -0.465 62.720 63.200 -0.026 0.000 0.773 76 S HN 0.416 8.583 8.310 -0.060 0.107 0.504 77 G N 2.113 110.702 108.800 -0.352 0.000 2.470 77 G HA2 -0.209 nan 3.960 nan 0.000 0.220 77 G HA3 -0.209 nan 3.960 nan 0.000 0.220 77 G C 0.171 174.553 174.900 -0.863 0.000 1.121 77 G CA 1.603 46.128 45.100 -0.958 0.000 0.766 77 G HN 0.097 8.194 8.290 -0.264 0.035 0.553 78 L N -2.215 118.780 121.223 -0.379 0.000 2.362 78 L HA -0.235 nan 4.340 nan 0.000 0.219 78 L C -0.112 176.668 176.870 -0.150 0.000 1.134 78 L CA 1.045 55.742 54.840 -0.237 0.000 0.807 78 L CB -0.046 41.944 42.059 -0.115 0.000 0.927 78 L HN -0.676 7.365 8.230 -0.243 0.043 0.447 79 D N -1.599 118.741 120.400 -0.101 0.000 2.427 79 D HA 0.141 nan 4.640 nan 0.000 0.226 79 D C -0.135 176.246 176.300 0.136 0.000 1.076 79 D CA -1.826 52.198 54.000 0.039 0.000 0.849 79 D CB 0.481 41.315 40.800 0.058 0.000 1.052 79 D HN -0.618 7.516 8.370 -0.132 0.157 0.515 80 Y N 5.199 125.601 120.300 0.170 0.000 2.716 80 Y HA -0.329 nan 4.550 nan 0.000 0.302 80 Y C 0.942 176.895 175.900 0.089 0.000 1.160 80 Y CA 2.050 60.258 58.100 0.181 0.000 1.362 80 Y CB -0.674 37.780 38.460 -0.010 0.000 0.988 80 Y HN 0.530 9.020 8.280 0.351 0.000 0.546 81 A N -0.339 122.594 122.820 0.189 0.000 2.119 81 A HA -0.151 nan 4.320 nan 0.000 0.217 81 A C 0.784 178.428 177.584 0.100 0.000 1.153 81 A CA 2.070 54.177 52.037 0.116 0.000 0.692 81 A CB -0.798 18.254 19.000 0.085 0.000 0.799 81 A HN -0.303 8.144 8.150 0.179 -0.190 0.458 82 N N -3.137 115.645 118.700 0.137 0.000 2.280 82 N HA 0.088 nan 4.740 nan 0.000 0.192 82 N C -1.019 174.478 175.510 -0.023 0.000 1.109 82 N CA -0.479 52.635 53.050 0.108 0.000 0.855 82 N CB 0.893 39.486 38.487 0.177 0.000 0.974 82 N HN -0.228 8.119 8.380 0.200 0.154 0.482 83 F N 4.856 124.589 119.950 -0.362 0.000 2.578 83 F HA -0.035 nan 4.527 nan 0.000 0.376 83 F C -1.197 174.371 175.800 -0.388 0.000 1.085 83 F CA -2.177 55.348 58.000 -0.792 0.000 1.260 83 F CB 0.515 39.139 39.000 -0.626 0.000 1.095 83 F HN -0.532 7.630 8.300 0.074 0.182 0.573 84 P HA -0.005 nan 4.420 nan 0.000 0.271 84 P C -1.933 175.264 177.300 -0.171 0.000 1.233 84 P CA -0.526 62.339 63.100 -0.391 0.000 0.789 84 P CB 0.744 32.164 31.700 -0.466 0.000 0.951 85 K N -0.664 119.685 120.400 -0.085 0.000 2.276 85 K HA 0.092 nan 4.320 nan 0.000 0.285 85 K C -0.608 175.980 176.600 -0.020 0.000 1.062 85 K CA -0.461 55.819 56.287 -0.012 0.000 0.918 85 K CB 0.679 33.172 32.500 -0.012 0.000 1.055 85 K HN 0.149 8.340 8.250 -0.098 0.000 0.477 86 I N 3.934 124.519 120.570 0.026 0.000 2.342 86 I HA 0.070 nan 4.170 nan 0.000 0.291 86 I C -0.767 175.359 176.117 0.014 0.000 1.010 86 I CA -0.787 60.524 61.300 0.019 0.000 1.308 86 I CB 0.992 39.032 38.000 0.067 0.000 1.400 86 I HN 0.333 8.582 8.210 0.065 0.000 0.488 87 T N 5.753 120.308 114.554 0.002 0.000 2.792 87 T HA 0.363 nan 4.350 nan 0.000 0.280 87 T C -1.503 173.203 174.700 0.010 0.000 0.990 87 T CA -1.244 60.860 62.100 0.007 0.000 0.960 87 T CB 1.077 69.947 68.868 0.003 0.000 0.939 87 T HN 0.199 8.435 8.240 -0.007 0.000 0.439 88 L N 4.276 125.508 121.223 0.015 0.000 2.385 88 L HA 0.903 nan 4.340 nan 0.000 0.273 88 L C -0.596 176.290 176.870 0.026 0.000 0.990 88 L CA -1.043 53.810 54.840 0.021 0.000 0.821 88 L CB 2.356 44.427 42.059 0.019 0.000 1.279 88 L HN 0.204 8.443 8.230 0.015 0.000 0.412 89 I N -1.192 119.399 120.570 0.035 0.000 2.607 89 I HA 0.460 nan 4.170 nan 0.000 0.305 89 I C -1.100 175.039 176.117 0.038 0.000 0.995 89 I CA -2.041 59.279 61.300 0.033 0.000 1.148 89 I CB 3.318 41.337 38.000 0.033 0.000 1.323 89 I HN 0.857 9.094 8.210 0.044 0.000 0.461 90 E N 2.934 123.152 120.200 0.031 0.000 2.384 90 E HA -0.196 nan 4.350 nan 0.000 0.266 90 E C -0.127 176.494 176.600 0.035 0.000 1.012 90 E CA 0.345 56.764 56.400 0.031 0.000 0.901 90 E CB 0.710 30.424 29.700 0.023 0.000 0.967 90 E HN 0.366 8.742 8.360 0.026 0.000 0.435 91 N N 8.163 126.886 118.700 0.039 0.000 3.193 91 N HA -0.055 nan 4.740 nan 0.000 0.312 91 N C 0.537 176.063 175.510 0.026 0.000 1.261 91 N CA -1.130 51.943 53.050 0.039 0.000 1.208 91 N CB -1.261 37.255 38.487 0.047 0.000 1.471 91 N HN 0.404 8.808 8.380 0.041 0.000 0.548 92 K N 2.131 122.545 120.400 0.022 0.000 2.211 92 K HA -0.230 nan 4.320 nan 0.000 0.203 92 K C 0.849 177.457 176.600 0.013 0.000 1.050 92 K CA 2.774 59.071 56.287 0.016 0.000 0.945 92 K CB -0.164 32.345 32.500 0.015 0.000 0.732 92 K HN 0.188 8.381 8.250 0.025 0.072 0.451 93 M N -3.634 115.975 119.600 0.015 0.000 2.549 93 M HA -0.120 nan 4.480 nan 0.000 0.260 93 M C -0.584 175.720 176.300 0.007 0.000 1.076 93 M CA 0.181 55.487 55.300 0.010 0.000 1.090 93 M CB -0.162 32.444 32.600 0.010 0.000 1.418 93 M HN -0.530 7.737 8.290 0.019 0.033 0.486 94 K N -3.739 116.666 120.400 0.009 0.000 3.244 94 K HA -0.393 nan 4.320 nan 0.000 0.270 94 K C -0.665 175.934 176.600 -0.001 0.000 1.016 94 K CA -0.022 56.268 56.287 0.006 0.000 0.754 94 K CB -2.633 29.869 32.500 0.004 0.000 1.326 94 K HN -0.485 7.657 8.250 0.013 0.116 0.465 95 V N -0.441 119.471 119.914 -0.003 0.000 2.508 95 V HA -0.091 nan 4.120 nan 0.000 0.281 95 V C -0.150 175.930 176.094 -0.024 0.000 1.041 95 V CA 1.179 63.468 62.300 -0.018 0.000 1.016 95 V CB 0.085 31.890 31.823 -0.031 0.000 0.984 95 V HN -0.252 8.276 8.190 0.004 -0.336 0.478 96 D N 3.786 124.170 120.400 -0.028 0.000 2.469 96 D HA 0.000 nan 4.640 nan 0.000 0.213 96 D C -0.295 175.979 176.300 -0.044 0.000 1.135 96 D CA 0.110 54.092 54.000 -0.031 0.000 0.834 96 D CB 0.768 41.554 40.800 -0.024 0.000 1.009 96 D HN 0.340 8.695 8.370 -0.026 0.000 0.507 97 E N 0.330 120.503 120.200 -0.046 0.000 2.227 97 E HA 0.102 nan 4.350 nan 0.000 0.268 97 E C -0.818 175.747 176.600 -0.059 0.000 0.990 97 E CA -1.207 55.167 56.400 -0.043 0.000 0.856 97 E CB 1.233 30.918 29.700 -0.025 0.000 1.159 97 E HN -0.347 7.987 8.360 -0.044 0.000 0.401 98 M N -1.812 117.775 119.600 -0.021 0.000 2.243 98 M HA 0.204 nan 4.480 nan 0.000 0.341 98 M C -0.433 175.832 176.300 -0.059 0.000 1.130 98 M CA 0.474 55.771 55.300 -0.005 0.000 1.162 98 M CB 0.824 33.556 32.600 0.220 0.000 1.497 98 M HN -0.044 8.245 8.290 -0.001 0.000 0.456 99 V N 3.843 123.636 119.914 -0.202 0.000 2.398 99 V HA 0.306 nan 4.120 nan 0.000 0.286 99 V C -0.984 175.091 176.094 -0.032 0.000 1.026 99 V CA -0.557 61.645 62.300 -0.164 0.000 0.868 99 V CB 0.864 32.490 31.823 -0.327 0.000 0.982 99 V HN 0.702 8.677 8.190 -0.359 0.000 0.443 100 T N 8.060 122.643 114.554 0.049 0.000 2.807 100 T HA 0.508 nan 4.350 nan 0.000 0.279 100 T C -0.959 173.790 174.700 0.080 0.000 0.993 100 T CA -0.761 61.402 62.100 0.105 0.000 0.970 100 T CB 1.167 70.116 68.868 0.135 0.000 0.950 100 T HN 0.213 8.474 8.240 0.036 0.000 0.441 101 V N 8.377 128.347 119.914 0.092 0.000 2.334 101 V HA 0.405 nan 4.120 nan 0.000 0.281 101 V C -1.549 174.565 176.094 0.032 0.000 1.016 101 V CA -1.047 61.287 62.300 0.056 0.000 0.832 101 V CB 1.011 32.877 31.823 0.071 0.000 0.999 101 V HN 1.078 9.341 8.190 0.121 0.000 0.439 102 R N 4.604 125.090 120.500 -0.024 0.000 2.758 102 R HA 0.480 nan 4.340 nan 0.000 0.265 102 R C -0.409 175.834 176.300 -0.094 0.000 1.016 102 R CA -1.282 54.771 56.100 -0.078 0.000 1.040 102 R CB 1.690 31.872 30.300 -0.198 0.000 1.152 102 R HN 0.298 8.547 8.270 -0.035 0.000 0.503 103 D N -2.579 117.762 120.400 -0.098 0.000 2.689 103 D HA -0.344 nan 4.640 nan 0.000 0.237 103 D C -0.253 176.026 176.300 -0.035 0.000 1.148 103 D CA 1.569 55.526 54.000 -0.071 0.000 0.656 103 D CB -1.397 39.341 40.800 -0.103 0.000 1.050 103 D HN 0.226 8.539 8.370 -0.096 0.000 0.426 104 I N -0.163 120.397 120.570 -0.016 0.000 2.533 104 I HA -0.075 nan 4.170 nan 0.000 0.284 104 I C 0.258 176.373 176.117 -0.003 0.000 1.109 104 I CA 0.457 61.754 61.300 -0.005 0.000 1.412 104 I CB 0.609 38.614 38.000 0.008 0.000 1.396 104 I HN -0.089 8.114 8.210 -0.012 0.000 0.543 105 T N 9.141 123.691 114.554 -0.006 0.000 2.853 105 T HA 0.105 nan 4.350 nan 0.000 0.298 105 T C -0.938 173.759 174.700 -0.005 0.000 0.978 105 T CA 0.873 62.970 62.100 -0.006 0.000 1.152 105 T CB -0.320 68.543 68.868 -0.009 0.000 0.914 105 T HN 0.336 8.571 8.240 -0.008 0.000 0.539 106 L N 7.907 129.127 121.223 -0.005 0.000 2.409 106 L HA 0.512 nan 4.340 nan 0.000 0.272 106 L C -2.346 174.512 176.870 -0.019 0.000 0.980 106 L CA -0.419 54.415 54.840 -0.009 0.000 0.826 106 L CB 3.878 45.936 42.059 -0.002 0.000 1.268 106 L HN 0.544 8.772 8.230 -0.004 0.000 0.407 107 T N 1.483 116.018 114.554 -0.031 0.000 2.890 107 T HA 0.541 nan 4.350 nan 0.000 0.295 107 T C -1.525 173.140 174.700 -0.059 0.000 0.993 107 T CA -1.520 60.555 62.100 -0.043 0.000 0.979 107 T CB 0.864 69.703 68.868 -0.049 0.000 0.967 107 T HN 0.149 8.370 8.240 -0.032 0.000 0.441 108 S N 2.939 118.601 115.700 -0.063 0.000 2.851 108 S HA 0.654 nan 4.470 nan 0.000 0.317 108 S C -1.840 172.719 174.600 -0.068 0.000 1.144 108 S CA -2.146 56.014 58.200 -0.067 0.000 0.862 108 S CB 1.827 64.996 63.200 -0.052 0.000 1.259 108 S HN 0.708 8.874 8.310 -0.061 0.108 0.564 109 T N 2.568 117.090 114.554 -0.053 0.000 2.879 109 T HA 0.559 nan 4.350 nan 0.000 0.290 109 T C -1.065 173.633 174.700 -0.004 0.000 0.993 109 T CA -0.034 62.044 62.100 -0.036 0.000 0.975 109 T CB 2.022 70.847 68.868 -0.072 0.000 0.981 109 T HN -0.088 8.126 8.240 -0.043 0.000 0.439 110 c N 6.227 124.869 118.600 0.070 0.000 2.610 110 c HA 0.386 nan 4.570 nan 0.000 0.382 110 c C 1.578 175.762 174.090 0.158 0.000 1.287 110 c CA -2.298 54.099 56.329 0.113 0.000 1.640 110 c CB -1.582 41.065 42.510 0.227 0.000 2.335 110 c HN 0.983 9.269 8.230 0.093 0.000 0.577 111 E N 6.250 126.505 120.200 0.092 0.000 2.393 111 E HA -0.480 nan 4.350 nan 0.000 0.201 111 E C 0.288 177.119 176.600 0.386 0.000 1.025 111 E CA 2.483 59.040 56.400 0.261 0.000 0.856 111 E CB -0.450 29.340 29.700 0.150 0.000 0.771 111 E HN 0.496 8.859 8.360 0.005 0.000 0.526 112 H N -2.855 116.292 119.070 0.128 0.000 2.529 112 H HA -0.036 nan 4.556 nan 0.000 0.277 112 H C 0.510 175.646 175.328 -0.321 0.000 0.999 112 H CA 1.168 57.158 56.048 -0.098 0.000 1.256 112 H CB 0.647 30.335 29.762 -0.124 0.000 1.402 112 H HN -0.058 8.229 8.280 0.137 0.075 0.566 113 H N -3.358 115.904 119.070 0.321 0.000 3.650 113 H HA 0.043 nan 4.556 nan 0.000 0.260 113 H C -0.779 174.765 175.328 0.360 0.000 1.194 113 H CA -0.439 55.755 56.048 0.243 0.000 1.135 113 H CB 2.486 32.366 29.762 0.197 0.000 1.612 113 H HN -0.605 7.890 8.280 0.411 0.032 0.703 114 F N -1.576 118.491 119.950 0.195 0.000 3.039 114 F HA -0.316 nan 4.527 nan 0.000 0.287 114 F C -1.126 174.781 175.800 0.179 0.000 0.956 114 F CA 1.119 59.225 58.000 0.177 0.000 0.971 114 F CB -2.598 36.499 39.000 0.162 0.000 0.943 114 F HN -0.187 8.527 8.300 0.690 0.000 0.766 115 V N -2.820 117.273 119.914 0.298 0.000 2.815 115 V HA 0.224 nan 4.120 nan 0.000 0.314 115 V C -0.772 175.408 176.094 0.143 0.000 1.064 115 V CA -1.770 60.655 62.300 0.208 0.000 0.952 115 V CB 3.406 35.366 31.823 0.229 0.000 1.020 115 V HN -0.873 7.508 8.190 0.319 0.000 0.439 116 T N 5.574 120.183 114.554 0.093 0.000 2.946 116 T HA 0.041 nan 4.350 nan 0.000 0.312 116 T C -0.638 174.156 174.700 0.155 0.000 1.066 116 T CA 2.123 64.259 62.100 0.060 0.000 1.138 116 T CB -0.201 68.625 68.868 -0.071 0.000 1.014 116 T HN 0.244 8.519 8.240 0.059 0.000 0.544 117 I N 5.873 126.464 120.570 0.034 0.000 2.447 117 I HA 0.422 nan 4.170 nan 0.000 0.287 117 I C -2.431 173.667 176.117 -0.033 0.000 1.023 117 I CA -0.694 60.547 61.300 -0.097 0.000 1.083 117 I CB 2.914 40.766 38.000 -0.247 0.000 1.245 117 I HN 0.470 8.676 8.210 -0.007 0.000 0.434 118 D N 7.889 128.302 120.400 0.021 0.000 2.492 118 D HA 0.756 nan 4.640 nan 0.000 0.248 118 D C -1.715 174.587 176.300 0.002 0.000 1.101 118 D CA -1.513 52.513 54.000 0.044 0.000 0.840 118 D CB 3.205 44.098 40.800 0.155 0.000 1.209 118 D HN 0.477 8.855 8.370 0.013 0.000 0.524 119 G N 3.518 112.313 108.800 -0.008 0.000 2.634 119 G HA2 0.670 nan 3.960 nan 0.000 0.309 119 G HA3 0.670 nan 3.960 nan 0.000 0.309 119 G C -3.001 171.900 174.900 0.003 0.000 1.299 119 G CA 0.283 45.380 45.100 -0.004 0.000 0.798 119 G HN 0.760 9.044 8.290 -0.009 0.000 0.490 120 K N -1.833 118.572 120.400 0.008 0.000 2.464 120 K HA 0.792 nan 4.320 nan 0.000 0.253 120 K C -2.218 174.390 176.600 0.014 0.000 0.933 120 K CA -1.335 54.957 56.287 0.008 0.000 0.801 120 K CB 4.864 37.367 32.500 0.005 0.000 1.271 120 K HN 0.655 8.911 8.250 0.011 0.000 0.430 121 A N 2.443 125.272 122.820 0.016 0.000 2.340 121 A HA 0.884 nan 4.320 nan 0.000 0.331 121 A C -1.753 175.851 177.584 0.034 0.000 1.140 121 A CA -1.988 50.068 52.037 0.031 0.000 0.801 121 A CB 2.896 21.917 19.000 0.035 0.000 1.234 121 A HN 0.584 8.740 8.150 0.010 0.000 0.469 122 T N 3.769 118.363 114.554 0.066 0.000 2.815 122 T HA 0.611 nan 4.350 nan 0.000 0.289 122 T C -1.702 173.105 174.700 0.179 0.000 1.000 122 T CA -0.169 61.987 62.100 0.093 0.000 0.958 122 T CB 1.101 70.001 68.868 0.055 0.000 0.944 122 T HN 0.512 8.802 8.240 0.083 0.000 0.442 123 V N 6.912 126.907 119.914 0.136 0.000 2.555 123 V HA 0.972 nan 4.120 nan 0.000 0.302 123 V C -2.312 173.843 176.094 0.102 0.000 1.038 123 V CA -1.758 60.591 62.300 0.082 0.000 0.887 123 V CB 3.037 34.888 31.823 0.046 0.000 0.991 123 V HN 0.838 9.093 8.190 0.108 0.000 0.434 124 A N 5.380 128.164 122.820 -0.060 0.000 2.539 124 A HA 1.126 nan 4.320 nan 0.000 0.296 124 A C -2.993 174.534 177.584 -0.096 0.000 1.073 124 A CA -1.305 50.705 52.037 -0.045 0.000 0.700 124 A CB 3.614 22.583 19.000 -0.052 0.000 1.296 124 A HN 0.651 8.644 8.150 -0.261 0.000 0.405 125 Y N -3.380 116.903 120.300 -0.030 0.000 2.624 125 Y HA 0.798 nan 4.550 nan 0.000 0.334 125 Y C -3.101 172.921 175.900 0.203 0.000 1.155 125 Y CA -1.914 56.240 58.100 0.091 0.000 1.046 125 Y CB 2.695 41.167 38.460 0.020 0.000 1.316 125 Y HN 0.448 8.737 8.280 0.015 0.000 0.457 126 I N 1.122 121.796 120.570 0.173 0.000 2.328 126 I HA 0.386 nan 4.170 nan 0.000 0.287 126 I C -2.067 174.080 176.117 0.051 0.000 1.012 126 I CA -3.411 57.884 61.300 -0.009 0.000 1.195 126 I CB 0.995 39.003 38.000 0.012 0.000 1.350 126 I HN -0.077 8.369 8.210 0.392 0.000 0.464 127 P HA -0.105 nan 4.420 nan 0.000 0.264 127 P C -1.960 175.401 177.300 0.101 0.000 1.193 127 P CA 0.195 63.369 63.100 0.122 0.000 0.763 127 P CB 0.365 32.084 31.700 0.031 0.000 0.810 128 K N 3.920 124.398 120.400 0.130 0.000 3.623 128 K HA 0.056 nan 4.320 nan 0.000 0.187 128 K C -0.018 176.620 176.600 0.063 0.000 1.136 128 K CA 0.214 56.547 56.287 0.077 0.000 1.555 128 K CB 1.086 33.630 32.500 0.073 0.000 2.144 128 K HN 0.318 8.677 8.250 0.182 0.000 0.483 129 D N -3.137 117.298 120.400 0.058 0.000 2.213 129 D HA 0.164 nan 4.640 nan 0.000 0.205 129 D C -0.283 176.049 176.300 0.054 0.000 0.961 129 D CA 2.068 56.095 54.000 0.046 0.000 0.853 129 D CB 1.469 42.289 40.800 0.034 0.000 0.967 129 D HN 0.159 8.565 8.370 0.059 0.000 0.496 130 S N -3.610 112.133 115.700 0.072 0.000 2.570 130 S HA 0.627 nan 4.470 nan 0.000 0.286 130 S C -1.406 173.272 174.600 0.130 0.000 1.099 130 S CA -1.158 57.088 58.200 0.077 0.000 0.913 130 S CB 3.146 66.377 63.200 0.052 0.000 1.085 130 S HN -0.454 7.905 8.310 0.082 0.000 0.480 131 V N 0.512 120.501 119.914 0.124 0.000 2.513 131 V HA 0.532 nan 4.120 nan 0.000 0.299 131 V C -1.394 174.776 176.094 0.127 0.000 1.035 131 V CA -1.109 61.303 62.300 0.188 0.000 0.889 131 V CB 1.796 33.701 31.823 0.137 0.000 0.988 131 V HN 0.669 8.912 8.190 0.088 0.000 0.440 132 I N 5.832 126.480 120.570 0.129 0.000 2.566 132 I HA 0.523 nan 4.170 nan 0.000 0.303 132 I C -0.435 175.717 176.117 0.059 0.000 0.983 132 I CA -1.961 59.357 61.300 0.029 0.000 1.235 132 I CB 3.266 41.205 38.000 -0.101 0.000 1.386 132 I HN -0.099 8.270 8.210 0.265 0.000 0.494 133 G N 4.650 113.466 108.800 0.027 0.000 2.343 133 G HA2 0.036 nan 3.960 nan 0.000 0.254 133 G HA3 0.036 nan 3.960 nan 0.000 0.254 133 G C 0.302 175.219 174.900 0.028 0.000 1.277 133 G CA -0.405 44.712 45.100 0.028 0.000 0.909 133 G HN -0.242 8.055 8.290 0.011 0.000 0.502 134 L N 3.675 124.925 121.223 0.045 0.000 2.021 134 L HA -0.605 nan 4.340 nan 0.000 0.215 134 L C 1.813 178.694 176.870 0.019 0.000 1.074 134 L CA 3.343 58.212 54.840 0.047 0.000 0.760 134 L CB -0.297 41.789 42.059 0.046 0.000 0.889 134 L HN 0.349 8.609 8.230 0.050 0.000 0.433 135 S N -2.795 112.908 115.700 0.005 0.000 2.383 135 S HA -0.369 nan 4.470 nan 0.000 0.229 135 S C 1.996 176.580 174.600 -0.027 0.000 1.030 135 S CA 2.679 60.872 58.200 -0.010 0.000 1.002 135 S CB -0.702 62.489 63.200 -0.014 0.000 0.829 135 S HN 0.015 8.330 8.310 0.008 0.000 0.467 136 K N 1.245 121.626 120.400 -0.032 0.000 2.103 136 K HA -0.257 nan 4.320 nan 0.000 0.207 136 K C 2.166 178.730 176.600 -0.060 0.000 1.048 136 K CA 2.077 58.328 56.287 -0.060 0.000 0.930 136 K CB -0.855 31.613 32.500 -0.054 0.000 0.716 136 K HN -0.430 7.697 8.250 -0.019 0.112 0.444 137 I N -0.083 120.467 120.570 -0.033 0.000 2.127 137 I HA -0.576 nan 4.170 nan 0.000 0.241 137 I C 1.540 177.653 176.117 -0.007 0.000 1.075 137 I CA 3.808 65.096 61.300 -0.020 0.000 1.334 137 I CB -0.562 37.441 38.000 0.005 0.000 1.040 137 I HN -0.468 7.628 8.210 -0.021 0.102 0.405 138 N N -0.603 118.092 118.700 -0.007 0.000 2.104 138 N HA -0.379 nan 4.740 nan 0.000 0.190 138 N C 2.420 177.919 175.510 -0.018 0.000 1.024 138 N CA 3.682 56.729 53.050 -0.006 0.000 0.853 138 N CB -0.247 38.234 38.487 -0.010 0.000 1.008 138 N HN -0.717 7.659 8.380 -0.007 0.000 0.424 139 R N -0.320 120.150 120.500 -0.049 0.000 2.081 139 R HA -0.282 nan 4.340 nan 0.000 0.235 139 R C 2.498 178.735 176.300 -0.106 0.000 1.131 139 R CA 3.384 59.431 56.100 -0.088 0.000 0.960 139 R CB -0.190 30.029 30.300 -0.134 0.000 0.856 139 R HN -0.061 8.102 8.270 -0.050 0.077 0.436 140 I N -0.070 120.440 120.570 -0.101 0.000 2.252 140 I HA -0.444 nan 4.170 nan 0.000 0.245 140 I C 1.763 177.992 176.117 0.187 0.000 1.102 140 I CA 4.286 65.564 61.300 -0.037 0.000 1.385 140 I CB -0.227 37.797 38.000 0.039 0.000 1.064 140 I HN 0.124 8.279 8.210 -0.092 0.000 0.414 141 V N 0.026 120.018 119.914 0.129 0.000 2.287 141 V HA -0.572 nan 4.120 nan 0.000 0.248 141 V C 1.958 178.123 176.094 0.119 0.000 1.053 141 V CA 4.575 66.961 62.300 0.143 0.000 1.027 141 V CB -1.031 30.834 31.823 0.071 0.000 0.646 141 V HN -0.132 8.098 8.190 0.066 0.000 0.447 142 Q N -0.186 119.646 119.800 0.053 0.000 2.061 142 Q HA -0.396 nan 4.340 nan 0.000 0.204 142 Q C 1.960 177.961 176.000 0.003 0.000 0.984 142 Q CA 3.269 59.080 55.803 0.014 0.000 0.846 142 Q CB 0.005 28.735 28.738 -0.012 0.000 0.902 142 Q HN -0.209 8.081 8.270 0.033 0.000 0.421 143 F N 1.384 121.225 119.950 -0.183 0.000 2.027 143 F HA -0.453 nan 4.527 nan 0.000 0.297 143 F C 2.198 177.812 175.800 -0.309 0.000 1.129 143 F CA 3.611 61.411 58.000 -0.333 0.000 1.195 143 F CB -0.037 38.605 39.000 -0.595 0.000 0.960 143 F HN -0.126 8.221 8.300 0.079 0.000 0.485 144 F N -2.952 116.947 119.950 -0.085 0.000 2.269 144 F HA -0.368 nan 4.527 nan 0.000 0.301 144 F C 0.878 176.582 175.800 -0.160 0.000 1.082 144 F CA 2.928 60.822 58.000 -0.176 0.000 1.360 144 F CB -0.604 38.414 39.000 0.030 0.000 1.041 144 F HN -0.505 7.881 8.300 0.144 0.000 0.512 145 A N -3.368 119.480 122.820 0.046 0.000 1.969 145 A HA -0.158 nan 4.320 nan 0.000 0.218 145 A C 1.421 178.963 177.584 -0.070 0.000 1.169 145 A CA 1.645 53.681 52.037 -0.002 0.000 0.635 145 A CB 0.018 19.017 19.000 -0.001 0.000 0.810 145 A HN -0.392 7.704 8.150 0.077 0.100 0.445 146 Q N -1.682 118.034 119.800 -0.139 0.000 3.223 146 Q HA -0.070 nan 4.340 nan 0.000 0.299 146 Q C -1.360 174.565 176.000 -0.126 0.000 1.385 146 Q CA -0.644 55.065 55.803 -0.156 0.000 0.942 146 Q CB -2.157 26.468 28.738 -0.188 0.000 1.748 146 Q HN -0.317 7.738 8.270 -0.167 0.114 0.523 147 R N -0.945 119.535 120.500 -0.034 0.000 2.692 147 R HA 0.286 nan 4.340 nan 0.000 0.269 147 R C -3.180 173.121 176.300 0.001 0.000 1.030 147 R CA -2.677 53.423 56.100 -0.000 0.000 0.882 147 R CB 2.393 32.631 30.300 -0.104 0.000 1.250 147 R HN -0.132 8.056 8.270 -0.033 0.062 0.465 148 P HA -0.070 nan 4.420 nan 0.000 0.270 148 P C -1.636 175.609 177.300 -0.092 0.000 1.242 148 P CA 0.127 63.083 63.100 -0.240 0.000 0.768 148 P CB 0.302 31.745 31.700 -0.429 0.000 0.820 149 Q N 4.193 123.964 119.800 -0.048 0.000 2.486 149 Q HA 0.435 nan 4.340 nan 0.000 0.274 149 Q C -1.645 174.338 176.000 -0.030 0.000 1.076 149 Q CA -2.045 53.745 55.803 -0.022 0.000 0.872 149 Q CB 4.767 33.501 28.738 -0.006 0.000 1.383 149 Q HN 0.875 9.116 8.270 -0.047 0.000 0.478 150 V N 0.775 120.677 119.914 -0.019 0.000 2.567 150 V HA 0.198 nan 4.120 nan 0.000 0.298 150 V C 0.180 176.287 176.094 0.022 0.000 1.047 150 V CA -0.797 61.481 62.300 -0.036 0.000 0.880 150 V CB 2.545 34.333 31.823 -0.059 0.000 1.009 150 V HN 0.209 8.397 8.190 -0.003 0.000 0.429 151 Q N 7.648 127.499 119.800 0.084 0.000 2.197 151 Q HA -0.427 nan 4.340 nan 0.000 0.211 151 Q C 1.299 177.327 176.000 0.047 0.000 0.993 151 Q CA 3.764 59.620 55.803 0.088 0.000 0.883 151 Q CB 0.155 29.000 28.738 0.178 0.000 0.916 151 Q HN 0.673 9.033 8.270 0.150 0.000 0.418 152 E N -2.288 117.932 120.200 0.034 0.000 2.118 152 E HA -0.307 nan 4.350 nan 0.000 0.195 152 E C 2.468 179.074 176.600 0.010 0.000 0.992 152 E CA 3.375 59.787 56.400 0.021 0.000 0.804 152 E CB -0.845 28.865 29.700 0.017 0.000 0.741 152 E HN 0.466 8.822 8.360 0.033 0.024 0.458 153 R N -0.697 119.807 120.500 0.008 0.000 2.062 153 R HA -0.194 nan 4.340 nan 0.000 0.226 153 R C 2.073 178.363 176.300 -0.016 0.000 1.125 153 R CA 2.733 58.832 56.100 -0.001 0.000 0.966 153 R CB 0.041 30.346 30.300 0.008 0.000 0.861 153 R HN -0.390 7.777 8.270 0.011 0.110 0.433 154 L N -1.163 120.059 121.223 -0.002 0.000 1.997 154 L HA -0.453 nan 4.340 nan 0.000 0.216 154 L C 1.690 178.539 176.870 -0.035 0.000 1.074 154 L CA 3.630 58.467 54.840 -0.004 0.000 0.763 154 L CB -0.508 41.563 42.059 0.020 0.000 0.890 154 L HN -0.020 8.215 8.230 0.009 0.000 0.434 155 T N 0.976 115.520 114.554 -0.016 0.000 2.684 155 T HA -0.365 nan 4.350 nan 0.000 0.267 155 T C 2.228 176.894 174.700 -0.057 0.000 1.036 155 T CA 5.098 67.186 62.100 -0.021 0.000 1.148 155 T CB -0.778 68.093 68.868 0.006 0.000 0.863 155 T HN -0.166 8.075 8.240 0.002 0.000 0.436 156 Q N 0.913 120.679 119.800 -0.056 0.000 2.030 156 Q HA -0.318 nan 4.340 nan 0.000 0.204 156 Q C 2.403 178.324 176.000 -0.132 0.000 0.986 156 Q CA 3.407 59.167 55.803 -0.071 0.000 0.843 156 Q CB -1.117 27.593 28.738 -0.047 0.000 0.904 156 Q HN -0.408 7.770 8.270 -0.037 0.070 0.420 157 Q N -0.355 119.330 119.800 -0.192 0.000 2.045 157 Q HA -0.350 nan 4.340 nan 0.000 0.206 157 Q C 2.612 178.280 176.000 -0.553 0.000 0.991 157 Q CA 3.267 58.832 55.803 -0.397 0.000 0.851 157 Q CB -0.084 28.354 28.738 -0.500 0.000 0.911 157 Q HN 0.006 8.192 8.270 -0.140 0.000 0.418 158 I N -0.686 119.633 120.570 -0.417 0.000 2.208 158 I HA -0.528 nan 4.170 nan 0.000 0.245 158 I C 1.915 177.944 176.117 -0.146 0.000 1.097 158 I CA 3.616 64.769 61.300 -0.246 0.000 1.363 158 I CB -0.403 37.557 38.000 -0.067 0.000 1.051 158 I HN -0.239 7.791 8.210 -0.300 0.000 0.413 159 L N -0.080 121.066 121.223 -0.128 0.000 1.971 159 L HA -0.414 nan 4.340 nan 0.000 0.215 159 L C 1.655 178.476 176.870 -0.081 0.000 1.072 159 L CA 3.763 58.544 54.840 -0.098 0.000 0.758 159 L CB -0.318 41.689 42.059 -0.087 0.000 0.889 159 L HN -0.468 7.684 8.230 -0.130 0.000 0.433 160 I N -1.790 118.725 120.570 -0.091 0.000 2.163 160 I HA -0.683 nan 4.170 nan 0.000 0.243 160 I C 1.610 177.711 176.117 -0.026 0.000 1.085 160 I CA 4.360 65.625 61.300 -0.058 0.000 1.347 160 I CB -0.633 37.330 38.000 -0.061 0.000 1.044 160 I HN -0.177 7.963 8.210 -0.117 0.000 0.408 161 A N -0.020 122.780 122.820 -0.034 0.000 1.892 161 A HA -0.373 nan 4.320 nan 0.000 0.218 161 A C 2.010 179.657 177.584 0.106 0.000 1.188 161 A CA 3.418 55.529 52.037 0.123 0.000 0.631 161 A CB -0.966 18.201 19.000 0.278 0.000 0.822 161 A HN 0.080 8.144 8.150 -0.144 0.000 0.447 162 L N -2.474 118.770 121.223 0.035 0.000 2.017 162 L HA -0.532 nan 4.340 nan 0.000 0.208 162 L C 2.409 179.256 176.870 -0.037 0.000 1.073 162 L CA 3.170 57.998 54.840 -0.020 0.000 0.745 162 L CB -0.377 41.638 42.059 -0.074 0.000 0.894 162 L HN 0.011 8.243 8.230 0.003 0.000 0.432 163 Q N -1.474 118.311 119.800 -0.025 0.000 2.077 163 Q HA -0.463 nan 4.340 nan 0.000 0.206 163 Q C 2.790 178.789 176.000 -0.002 0.000 0.989 163 Q CA 3.708 59.505 55.803 -0.011 0.000 0.853 163 Q CB -0.203 28.531 28.738 -0.006 0.000 0.907 163 Q HN 0.193 8.446 8.270 -0.030 0.000 0.418 164 T N 2.250 116.807 114.554 0.006 0.000 2.622 164 T HA -0.233 nan 4.350 nan 0.000 0.266 164 T C 2.223 176.930 174.700 0.012 0.000 1.047 164 T CA 4.323 66.429 62.100 0.009 0.000 1.159 164 T CB -0.470 68.408 68.868 0.016 0.000 0.863 164 T HN 0.040 8.285 8.240 0.008 0.000 0.422 165 L N -1.025 120.213 121.223 0.026 0.000 2.046 165 L HA -0.283 nan 4.340 nan 0.000 0.208 165 L C 1.951 178.815 176.870 -0.009 0.000 1.077 165 L CA 2.753 57.608 54.840 0.024 0.000 0.747 165 L CB 0.002 42.096 42.059 0.060 0.000 0.896 165 L HN -0.221 8.036 8.230 0.045 0.000 0.432 166 L N -5.712 115.487 121.223 -0.040 0.000 2.418 166 L HA -0.030 nan 4.340 nan 0.000 0.218 166 L C 0.963 177.836 176.870 0.006 0.000 1.125 166 L CA 0.334 55.145 54.840 -0.048 0.000 0.835 166 L CB 0.278 42.257 42.059 -0.133 0.000 0.953 166 L HN 0.108 8.310 8.230 -0.047 0.000 0.454 167 G N -1.128 107.677 108.800 0.008 0.000 2.246 167 G HA2 -0.444 nan 3.960 nan 0.000 0.273 167 G HA3 -0.444 nan 3.960 nan 0.000 0.273 167 G C -1.360 173.560 174.900 0.033 0.000 1.055 167 G CA 0.809 45.920 45.100 0.018 0.000 0.851 167 G HN -0.161 7.999 8.290 0.001 0.130 0.500 168 T N -1.625 112.953 114.554 0.041 0.000 2.923 168 T HA 0.226 nan 4.350 nan 0.000 0.311 168 T C -2.200 172.535 174.700 0.059 0.000 1.183 168 T CA -1.153 60.985 62.100 0.063 0.000 1.020 168 T CB 2.919 71.855 68.868 0.114 0.000 1.165 168 T HN -0.735 7.522 8.240 0.029 0.000 0.482 169 N N -0.302 118.433 118.700 0.059 0.000 2.373 169 N HA -0.039 nan 4.740 nan 0.000 0.181 169 N C -0.237 175.335 175.510 0.104 0.000 1.082 169 N CA 0.456 53.540 53.050 0.056 0.000 0.885 169 N CB 0.431 38.940 38.487 0.038 0.000 0.977 169 N HN 0.340 8.752 8.380 0.053 0.000 0.462 170 N N 0.797 119.585 118.700 0.148 0.000 2.892 170 N HA -0.033 nan 4.740 nan 0.000 0.300 170 N C -2.161 173.590 175.510 0.400 0.000 1.211 170 N CA 0.385 53.608 53.050 0.288 0.000 1.158 170 N CB -1.174 37.422 38.487 0.182 0.000 1.455 170 N HN -0.111 8.290 8.380 0.119 0.050 0.524 171 V N 0.358 120.391 119.914 0.198 0.000 2.925 171 V HA 0.769 nan 4.120 nan 0.000 0.311 171 V C -2.447 173.377 176.094 -0.451 0.000 1.104 171 V CA -1.258 60.984 62.300 -0.096 0.000 0.954 171 V CB 4.373 36.162 31.823 -0.056 0.000 1.022 171 V HN -0.051 8.208 8.190 0.178 0.038 0.427 172 A N 4.519 126.826 122.820 -0.854 0.000 2.422 172 A HA 0.938 nan 4.320 nan 0.000 0.302 172 A C -2.688 174.513 177.584 -0.639 0.000 1.041 172 A CA -1.248 50.166 52.037 -1.037 0.000 0.708 172 A CB 3.274 20.907 19.000 -2.277 0.000 1.257 172 A HN 0.749 8.436 8.150 -0.772 0.000 0.414 173 V N 2.419 122.160 119.914 -0.289 0.000 2.577 173 V HA 0.690 nan 4.120 nan 0.000 0.303 173 V C -2.122 174.032 176.094 0.100 0.000 1.042 173 V CA -0.814 61.457 62.300 -0.049 0.000 0.872 173 V CB 3.093 34.886 31.823 -0.050 0.000 0.998 173 V HN 0.745 8.784 8.190 -0.252 0.000 0.423 174 S N 4.831 120.653 115.700 0.203 0.000 2.532 174 S HA 0.977 nan 4.470 nan 0.000 0.299 174 S C -1.878 172.779 174.600 0.095 0.000 1.105 174 S CA -2.211 56.091 58.200 0.171 0.000 1.018 174 S CB 1.932 65.248 63.200 0.194 0.000 1.021 174 S HN 0.629 9.073 8.310 0.224 0.000 0.483 175 I N 5.881 126.492 120.570 0.068 0.000 2.466 175 I HA 0.546 nan 4.170 nan 0.000 0.289 175 I C -2.687 173.458 176.117 0.048 0.000 1.026 175 I CA -0.720 60.609 61.300 0.049 0.000 1.078 175 I CB 3.683 41.708 38.000 0.042 0.000 1.249 175 I HN 0.994 9.247 8.210 0.071 0.000 0.429 176 D N 7.079 127.502 120.400 0.038 0.000 2.492 176 D HA 0.719 nan 4.640 nan 0.000 0.248 176 D C -2.585 173.733 176.300 0.031 0.000 1.101 176 D CA -1.440 52.584 54.000 0.040 0.000 0.840 176 D CB 3.424 44.244 40.800 0.034 0.000 1.209 176 D HN 0.369 8.757 8.370 0.031 0.000 0.524 177 A N 3.858 126.702 122.820 0.040 0.000 2.587 177 A HA 0.858 nan 4.320 nan 0.000 0.293 177 A C -2.616 174.980 177.584 0.020 0.000 1.087 177 A CA -0.969 51.065 52.037 -0.006 0.000 0.692 177 A CB 4.266 23.213 19.000 -0.089 0.000 1.291 177 A HN 0.818 9.010 8.150 0.071 0.000 0.407 178 V N 0.688 120.575 119.914 -0.045 0.000 2.394 178 V HA 0.334 nan 4.120 nan 0.000 0.282 178 V C -1.073 174.937 176.094 -0.141 0.000 1.031 178 V CA -0.909 61.350 62.300 -0.067 0.000 0.881 178 V CB 1.396 33.126 31.823 -0.156 0.000 0.982 178 V HN 0.546 8.598 8.190 -0.056 0.104 0.451 179 H N 6.801 125.791 119.070 -0.133 0.000 2.556 179 H HA 0.395 nan 4.556 nan 0.000 0.310 179 H C 0.727 175.972 175.328 -0.138 0.000 1.057 179 H CA -0.903 55.110 56.048 -0.058 0.000 1.264 179 H CB 1.009 30.765 29.762 -0.009 0.000 1.404 179 H HN 0.447 8.825 8.280 0.162 0.000 0.462 180 Y N 4.116 124.469 120.300 0.089 0.000 2.571 180 Y HA -0.214 nan 4.550 nan 0.000 0.294 180 Y C 1.706 177.643 175.900 0.062 0.000 1.141 180 Y CA 3.723 61.860 58.100 0.061 0.000 1.308 180 Y CB -0.576 37.905 38.460 0.035 0.000 1.002 180 Y HN 0.683 9.166 8.280 0.339 0.000 0.551 181 c N 0.073 118.793 118.600 0.200 0.000 2.422 181 c HA -0.340 nan 4.570 nan 0.000 0.279 181 c C 1.247 175.357 174.090 0.033 0.000 1.305 181 c CA 4.711 61.116 56.329 0.127 0.000 1.757 181 c CB -1.805 40.854 42.510 0.247 0.000 1.962 181 c HN 0.442 8.766 8.230 0.251 0.056 0.499 182 V N -1.059 118.883 119.914 0.046 0.000 2.672 182 V HA -0.172 nan 4.120 nan 0.000 0.242 182 V C 1.543 177.622 176.094 -0.026 0.000 1.059 182 V CA 3.665 65.964 62.300 -0.002 0.000 1.081 182 V CB -0.119 31.696 31.823 -0.013 0.000 0.752 182 V HN -0.084 8.003 8.190 0.082 0.153 0.472 183 K N 0.080 120.443 120.400 -0.061 0.000 2.044 183 K HA -0.177 nan 4.320 nan 0.000 0.204 183 K C 1.472 178.082 176.600 0.017 0.000 1.045 183 K CA 3.048 59.288 56.287 -0.079 0.000 0.951 183 K CB 0.266 32.607 32.500 -0.265 0.000 0.738 183 K HN -0.121 8.079 8.250 -0.083 0.000 0.443 184 A N -2.686 120.199 122.820 0.109 0.000 2.119 184 A HA -0.054 nan 4.320 nan 0.000 0.217 184 A C -0.607 177.019 177.584 0.070 0.000 1.153 184 A CA 1.326 53.454 52.037 0.152 0.000 0.692 184 A CB 0.594 19.749 19.000 0.259 0.000 0.799 184 A HN -0.225 7.886 8.150 0.130 0.117 0.458 185 R N -5.406 115.111 120.500 0.029 0.000 2.829 185 R HA 0.086 nan 4.340 nan 0.000 0.267 185 R C -0.727 175.553 176.300 -0.034 0.000 1.051 185 R CA -0.550 55.545 56.100 -0.009 0.000 0.927 185 R CB 1.984 32.267 30.300 -0.028 0.000 1.292 185 R HN -0.855 7.389 8.270 0.023 0.040 0.445 186 G N 1.409 110.183 108.800 -0.043 0.000 2.565 186 G HA2 -0.366 nan 3.960 nan 0.000 0.295 186 G HA3 -0.366 nan 3.960 nan 0.000 0.295 186 G C 0.375 175.267 174.900 -0.013 0.000 1.165 186 G CA 1.143 46.222 45.100 -0.034 0.000 0.977 186 G HN 0.236 8.503 8.290 -0.038 0.000 0.546 187 I N 4.192 124.756 120.570 -0.010 0.000 2.830 187 I HA -0.205 nan 4.170 nan 0.000 0.263 187 I C -0.521 175.592 176.117 -0.007 0.000 1.230 187 I CA -0.046 61.251 61.300 -0.006 0.000 1.480 187 I CB 0.043 38.041 38.000 -0.004 0.000 1.095 187 I HN 0.061 8.263 8.210 -0.013 0.000 0.455 188 R N -1.811 118.684 120.500 -0.009 0.000 3.264 188 R HA -0.333 nan 4.340 nan 0.000 0.251 188 R C -1.262 175.032 176.300 -0.011 0.000 0.971 188 R CA 0.521 56.618 56.100 -0.005 0.000 0.658 188 R CB -2.619 27.683 30.300 0.003 0.000 1.095 188 R HN -0.483 7.743 8.270 -0.012 0.036 0.443 189 D N -0.092 120.295 120.400 -0.021 0.000 2.352 189 D HA 0.032 nan 4.640 nan 0.000 0.245 189 D C -0.460 175.817 176.300 -0.037 0.000 1.224 189 D CA -0.059 53.926 54.000 -0.024 0.000 0.879 189 D CB 0.533 41.318 40.800 -0.025 0.000 1.057 189 D HN -0.567 7.789 8.370 -0.023 0.000 0.491 190 A N 4.412 127.215 122.820 -0.028 0.000 2.209 190 A HA 0.038 nan 4.320 nan 0.000 0.212 190 A C 0.635 178.197 177.584 -0.038 0.000 1.158 190 A CA 1.550 53.568 52.037 -0.032 0.000 0.742 190 A CB 0.602 19.594 19.000 -0.012 0.000 0.790 190 A HN 0.268 8.407 8.150 -0.018 0.000 0.472 191 T N -7.397 107.137 114.554 -0.033 0.000 2.954 191 T HA 0.204 nan 4.350 nan 0.000 0.252 191 T C 0.574 175.257 174.700 -0.027 0.000 0.983 191 T CA -0.464 61.619 62.100 -0.028 0.000 0.941 191 T CB 0.879 69.736 68.868 -0.019 0.000 1.141 191 T HN -0.400 8.062 8.240 -0.030 -0.240 0.500 192 S N 4.271 119.953 115.700 -0.029 0.000 2.572 192 S HA -0.022 nan 4.470 nan 0.000 0.279 192 S C -0.701 173.891 174.600 -0.014 0.000 1.341 192 S CA 0.339 58.527 58.200 -0.020 0.000 1.043 192 S CB 0.870 64.058 63.200 -0.020 0.000 0.887 192 S HN -0.463 8.103 8.310 -0.032 -0.274 0.516 193 A N 2.168 124.991 122.820 0.005 0.000 2.475 193 A HA 0.481 nan 4.320 nan 0.000 0.301 193 A C -1.185 176.424 177.584 0.043 0.000 1.059 193 A CA -0.408 51.647 52.037 0.031 0.000 0.710 193 A CB 2.477 21.491 19.000 0.024 0.000 1.288 193 A HN 0.074 8.226 8.150 0.004 0.000 0.408 194 T N 3.710 118.315 114.554 0.085 0.000 2.859 194 T HA 0.324 nan 4.350 nan 0.000 0.281 194 T C -1.054 173.693 174.700 0.078 0.000 1.005 194 T CA -0.424 61.718 62.100 0.070 0.000 1.025 194 T CB 1.816 70.725 68.868 0.068 0.000 0.977 194 T HN 0.380 8.703 8.240 0.138 0.000 0.458 195 T N 5.916 120.502 114.554 0.054 0.000 2.848 195 T HA 0.676 nan 4.350 nan 0.000 0.285 195 T C -1.166 173.565 174.700 0.052 0.000 0.995 195 T CA -0.433 61.698 62.100 0.052 0.000 0.970 195 T CB 1.718 70.610 68.868 0.039 0.000 0.976 195 T HN 0.266 8.530 8.240 0.041 0.000 0.441 196 T N 1.765 116.354 114.554 0.059 0.000 2.886 196 T HA 0.557 nan 4.350 nan 0.000 0.292 196 T C -1.987 172.752 174.700 0.065 0.000 1.012 196 T CA -1.337 60.797 62.100 0.056 0.000 0.982 196 T CB 2.213 71.112 68.868 0.052 0.000 1.018 196 T HN 0.655 8.932 8.240 0.061 0.000 0.451 197 T N -2.274 112.322 114.554 0.071 0.000 2.906 197 T HA 0.818 nan 4.350 nan 0.000 0.295 197 T C -1.519 173.218 174.700 0.061 0.000 1.061 197 T CA -2.497 59.660 62.100 0.095 0.000 1.000 197 T CB 2.251 71.209 68.868 0.149 0.000 1.103 197 T HN -0.052 8.226 8.240 0.063 0.000 0.486 198 S N 1.255 116.976 115.700 0.035 0.000 2.672 198 S HA 0.346 nan 4.470 nan 0.000 0.291 198 S C -1.882 172.693 174.600 -0.042 0.000 1.145 198 S CA -0.780 57.420 58.200 -0.001 0.000 1.013 198 S CB 1.786 64.974 63.200 -0.020 0.000 1.017 198 S HN 0.962 9.295 8.310 0.038 0.000 0.487 199 L N 3.335 124.548 121.223 -0.018 0.000 2.346 199 L HA 0.819 nan 4.340 nan 0.000 0.276 199 L C -1.035 175.842 176.870 0.011 0.000 1.006 199 L CA -1.043 53.780 54.840 -0.030 0.000 0.817 199 L CB 2.164 44.257 42.059 0.057 0.000 1.272 199 L HN 0.389 8.626 8.230 0.010 0.000 0.421 200 G N -1.072 107.749 108.800 0.035 0.000 2.569 200 G HA2 0.467 nan 3.960 nan 0.000 0.300 200 G HA3 0.467 nan 3.960 nan 0.000 0.300 200 G C -1.334 173.651 174.900 0.143 0.000 1.269 200 G CA -1.644 43.495 45.100 0.065 0.000 0.959 200 G HN 0.245 8.541 8.290 0.009 0.000 0.478 201 G N 1.218 110.067 108.800 0.082 0.000 2.614 201 G HA2 -0.495 nan 3.960 nan 0.000 0.303 201 G HA3 -0.495 nan 3.960 nan 0.000 0.303 201 G C 1.174 176.083 174.900 0.016 0.000 1.270 201 G CA 1.047 46.179 45.100 0.054 0.000 0.988 201 G HN 0.125 8.447 8.290 0.053 0.000 0.551 202 L N 2.213 123.394 121.223 -0.070 0.000 2.127 202 L HA -0.428 nan 4.340 nan 0.000 0.211 202 L C 2.586 179.330 176.870 -0.210 0.000 1.089 202 L CA 2.774 57.505 54.840 -0.182 0.000 0.757 202 L CB -0.172 41.702 42.059 -0.308 0.000 0.899 202 L HN 0.237 8.845 8.230 -0.063 -0.415 0.434 203 F N -3.225 116.693 119.950 -0.053 0.000 2.408 203 F HA -0.377 nan 4.527 nan 0.000 0.300 203 F C 1.394 177.169 175.800 -0.041 0.000 1.090 203 F CA 3.377 61.339 58.000 -0.063 0.000 1.427 203 F CB -0.720 38.189 39.000 -0.151 0.000 1.070 203 F HN -0.477 7.794 8.300 -0.003 0.027 0.549 204 K N -1.817 118.643 120.400 0.101 0.000 2.344 204 K HA 0.003 nan 4.320 nan 0.000 0.200 204 K C 1.784 178.387 176.600 0.005 0.000 1.132 204 K CA 1.617 57.937 56.287 0.055 0.000 0.935 204 K CB 0.873 33.404 32.500 0.051 0.000 1.089 204 K HN -0.271 7.855 8.250 0.077 0.171 0.496 205 S N 0.397 116.089 115.700 -0.014 0.000 2.329 205 S HA -0.144 nan 4.470 nan 0.000 0.215 205 S C 0.337 174.904 174.600 -0.055 0.000 1.031 205 S CA 2.786 60.967 58.200 -0.032 0.000 0.985 205 S CB 0.380 63.559 63.200 -0.035 0.000 0.917 205 S HN -0.163 8.143 8.310 -0.007 0.000 0.441 206 S N 2.750 118.402 115.700 -0.081 0.000 2.443 206 S HA -0.037 nan 4.470 nan 0.000 0.284 206 S C 0.439 174.970 174.600 -0.115 0.000 1.206 206 S CA -0.459 57.684 58.200 -0.096 0.000 1.074 206 S CB 0.137 63.263 63.200 -0.123 0.000 0.963 206 S HN -0.422 7.729 8.310 -0.093 0.103 0.501 207 Q N 9.310 129.035 119.800 -0.125 0.000 2.124 207 Q HA -0.386 nan 4.340 nan 0.000 0.202 207 Q C 1.434 177.306 176.000 -0.213 0.000 0.977 207 Q CA 3.559 59.223 55.803 -0.232 0.000 0.850 207 Q CB -0.183 28.450 28.738 -0.176 0.000 0.901 207 Q HN 0.795 9.009 8.270 -0.093 0.000 0.429 208 N N -0.964 117.684 118.700 -0.086 0.000 2.043 208 N HA -0.272 nan 4.740 nan 0.000 0.193 208 N C 2.045 177.548 175.510 -0.011 0.000 1.037 208 N CA 3.364 56.402 53.050 -0.019 0.000 0.851 208 N CB -0.308 38.165 38.487 -0.023 0.000 1.027 208 N HN -0.047 8.263 8.380 -0.080 0.022 0.422 209 T N 3.309 117.819 114.554 -0.073 0.000 2.708 209 T HA -0.298 nan 4.350 nan 0.000 0.266 209 T C 1.800 176.522 174.700 0.036 0.000 1.037 209 T CA 4.301 66.335 62.100 -0.111 0.000 1.146 209 T CB -0.450 68.219 68.868 -0.332 0.000 0.865 209 T HN -0.489 7.689 8.240 -0.105 0.000 0.435 210 R N 1.599 122.112 120.500 0.022 0.000 2.094 210 R HA -0.493 nan 4.340 nan 0.000 0.239 210 R C 1.958 178.414 176.300 0.259 0.000 1.137 210 R CA 3.797 59.991 56.100 0.155 0.000 0.943 210 R CB -0.084 30.192 30.300 -0.039 0.000 0.850 210 R HN 0.253 8.479 8.270 -0.072 0.000 0.433 211 H N -1.736 117.422 119.070 0.147 0.000 2.423 211 H HA -0.227 nan 4.556 nan 0.000 0.297 211 H C 2.738 178.133 175.328 0.112 0.000 1.075 211 H CA 2.574 58.689 56.048 0.111 0.000 1.342 211 H CB 0.039 29.839 29.762 0.063 0.000 1.395 211 H HN 0.100 8.353 8.280 -0.044 0.000 0.530 212 E N 0.289 120.638 120.200 0.248 0.000 2.077 212 E HA -0.399 nan 4.350 nan 0.000 0.193 212 E C 2.199 178.941 176.600 0.238 0.000 0.989 212 E CA 2.875 59.390 56.400 0.192 0.000 0.800 212 E CB -0.144 29.649 29.700 0.155 0.000 0.746 212 E HN -0.472 7.938 8.360 0.218 0.081 0.452 213 F N 1.078 121.154 119.950 0.209 0.000 2.060 213 F HA -0.303 nan 4.527 nan 0.000 0.295 213 F C 1.117 176.999 175.800 0.136 0.000 1.120 213 F CA 2.891 61.017 58.000 0.210 0.000 1.205 213 F CB 0.329 39.517 39.000 0.312 0.000 0.986 213 F HN -0.356 8.241 8.300 0.497 0.001 0.470 214 L N -2.375 118.833 121.223 -0.024 0.000 2.043 214 L HA -0.481 nan 4.340 nan 0.000 0.212 214 L C 2.157 178.935 176.870 -0.154 0.000 1.075 214 L CA 3.015 57.766 54.840 -0.148 0.000 0.752 214 L CB -0.550 41.579 42.059 0.117 0.000 0.891 214 L HN -0.134 8.295 8.230 0.332 0.000 0.432 215 R N -1.693 118.774 120.500 -0.055 0.000 2.096 215 R HA -0.225 nan 4.340 nan 0.000 0.235 215 R C 1.078 177.323 176.300 -0.092 0.000 1.127 215 R CA 2.349 58.413 56.100 -0.059 0.000 0.968 215 R CB 0.116 30.409 30.300 -0.012 0.000 0.861 215 R HN 0.131 8.306 8.270 0.029 0.112 0.440 216 A N -1.963 120.793 122.820 -0.106 0.000 2.016 216 A HA -0.032 nan 4.320 nan 0.000 0.217 216 A C -0.215 177.307 177.584 -0.105 0.000 1.162 216 A CA 1.070 53.064 52.037 -0.071 0.000 0.662 216 A CB 0.641 19.629 19.000 -0.020 0.000 0.812 216 A HN -0.497 7.480 8.150 -0.105 0.110 0.450 217 V N -1.486 118.254 119.914 -0.289 0.000 2.694 217 V HA -0.250 nan 4.120 nan 0.000 0.306 217 V C 0.306 176.349 176.094 -0.086 0.000 1.054 217 V CA 1.012 63.151 62.300 -0.268 0.000 1.161 217 V CB -0.894 30.684 31.823 -0.408 0.000 0.916 217 V HN -0.560 7.252 8.190 -0.396 0.140 0.490 218 R N 5.851 126.351 120.500 0.000 0.000 0.993 218 R HA -0.369 nan 4.340 nan 0.000 0.431 218 R C -1.932 174.461 176.300 0.155 0.000 1.365 218 R CA 0.417 56.550 56.100 0.055 0.000 1.251 218 R CB 0.063 30.359 30.300 -0.006 0.000 3.538 218 R HN 0.490 8.743 8.270 -0.027 0.000 0.512 219 H N 1.609 120.578 119.070 -0.168 0.000 3.766 219 H HA 0.310 nan 4.556 nan 0.000 0.346 219 H C -1.412 173.751 175.328 -0.276 0.000 1.689 219 H CA -1.367 54.512 56.048 -0.281 0.000 1.205 219 H CB 3.404 33.078 29.762 -0.147 0.000 1.575 219 H HN 0.327 8.673 8.280 0.109 0.000 0.704 220 H N -0.203 118.938 119.070 0.119 0.000 2.637 220 H HA 0.197 nan 4.556 nan 0.000 0.363 220 H C -0.877 174.485 175.328 0.055 0.000 1.131 220 H CA -0.798 55.283 56.048 0.054 0.000 1.183 220 H CB 2.342 32.114 29.762 0.017 0.000 1.637 220 H HN 0.085 8.416 8.280 0.085 0.000 0.531 221 N N 0.000 118.803 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.097 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.486 8.380 0.176 0.000 0.667