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 2f1t_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAGEFFMRAG SATVRPTEGX XXXXXXXGGF SVTNNTQLGL TFTYMATDNI DATA SEQUENCE GVELLAATPF RHKIGTRATG DIATVHHLPP TLMAQWYFGD ASSKFRPYVG DATA SEQUENCE AGINYTTFFD NGFNDHGKEA GLSDLSLKDS WGAAGQVGVD YLINRDWLVN DATA SEQUENCE MSVWYMDIDT TANYKLGGAQ QHDSVRLDPW VFMFSAGYRF H 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.521 176.600 -0.131 0.000 1.382 2 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 2 E CB 0.000 29.577 29.700 -0.205 0.000 0.812 3 A N 1.051 123.812 122.820 -0.098 0.000 2.567 3 A HA 0.365 4.684 4.320 -0.000 0.000 0.240 3 A C 1.469 179.002 177.584 -0.085 0.000 1.053 3 A CA 1.619 53.597 52.037 -0.098 0.000 0.755 3 A CB -0.409 18.571 19.000 -0.032 0.000 0.978 3 A HN 0.613 nan 8.150 nan 0.000 0.507 4 G N 1.069 109.768 108.800 -0.168 0.000 2.241 4 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 4 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 4 G C 0.337 175.197 174.900 -0.067 0.000 0.998 4 G CA 0.505 45.594 45.100 -0.018 0.000 0.621 4 G HN 1.111 nan 8.290 nan 0.000 0.519 5 E N -0.346 119.740 120.200 -0.191 0.000 2.408 5 E HA 0.519 4.868 4.350 -0.000 0.000 0.259 5 E C -0.975 175.605 176.600 -0.032 0.000 1.110 5 E CA -0.579 55.733 56.400 -0.147 0.000 0.929 5 E CB 0.310 29.853 29.700 -0.263 0.000 0.971 5 E HN 0.412 nan 8.360 nan 0.000 0.438 6 F N 5.011 124.937 119.950 -0.041 0.000 2.617 6 F HA 0.387 4.914 4.527 -0.001 0.000 0.325 6 F C -1.800 174.101 175.800 0.170 0.000 1.179 6 F CA -0.869 57.157 58.000 0.043 0.000 0.965 6 F CB 0.718 39.776 39.000 0.097 0.000 1.232 6 F HN 0.395 nan 8.300 nan 0.000 0.461 7 F N 4.216 123.727 119.950 -0.731 0.000 2.611 7 F HA 0.900 5.427 4.527 -0.000 0.000 0.324 7 F C -1.430 173.965 175.800 -0.675 0.000 1.061 7 F CA -1.403 56.259 58.000 -0.564 0.000 0.954 7 F CB 1.897 40.653 39.000 -0.407 0.000 1.301 7 F HN 0.283 nan 8.300 nan 0.000 0.482 8 M N 2.304 121.782 119.600 -0.202 0.000 2.393 8 M HA 0.547 5.027 4.480 -0.000 0.000 0.299 8 M C -1.013 175.242 176.300 -0.075 0.000 1.103 8 M CA -0.616 54.511 55.300 -0.288 0.000 0.910 8 M CB 2.969 35.400 32.600 -0.283 0.000 1.659 8 M HN 0.658 nan 8.290 nan 0.000 0.445 9 R N 1.263 121.704 120.500 -0.098 0.000 2.637 9 R HA 0.891 5.231 4.340 -0.000 0.000 0.291 9 R C -1.125 175.145 176.300 -0.049 0.000 0.963 9 R CA -0.841 55.258 56.100 -0.002 0.000 0.901 9 R CB 2.179 32.528 30.300 0.080 0.000 1.160 9 R HN 0.796 nan 8.270 nan 0.000 0.457 10 A N 1.089 123.899 122.820 -0.016 0.000 2.414 10 A HA 0.906 5.226 4.320 -0.000 0.000 0.306 10 A C -0.485 177.093 177.584 -0.010 0.000 1.054 10 A CA -0.391 51.635 52.037 -0.019 0.000 0.724 10 A CB 2.110 21.104 19.000 -0.010 0.000 1.267 10 A HN 0.841 nan 8.150 nan 0.000 0.418 11 G N -0.204 108.599 108.800 0.004 0.000 2.325 11 G HA2 0.589 4.548 3.960 -0.000 0.000 0.295 11 G HA3 0.589 4.548 3.960 -0.000 0.000 0.295 11 G C -0.486 174.450 174.900 0.059 0.000 1.274 11 G CA 0.187 45.296 45.100 0.015 0.000 0.857 11 G HN 1.752 nan 8.290 nan 0.000 0.499 12 S N -1.015 114.758 115.700 0.121 0.000 2.585 12 S HA 0.783 5.253 4.470 -0.000 0.000 0.277 12 S C -0.010 174.687 174.600 0.160 0.000 1.241 12 S CA 0.253 58.529 58.200 0.125 0.000 1.041 12 S CB 1.814 65.108 63.200 0.156 0.000 0.987 12 S HN 2.120 nan 8.310 nan 0.000 0.512 13 A N 2.506 125.414 122.820 0.146 0.000 2.409 13 A HA 0.623 4.942 4.320 -0.000 0.000 0.300 13 A C -0.064 177.719 177.584 0.332 0.000 1.273 13 A CA -0.719 51.448 52.037 0.217 0.000 0.774 13 A CB 0.457 19.576 19.000 0.200 0.000 1.144 13 A HN 0.759 nan 8.150 nan 0.000 0.472 14 T N 1.794 116.548 114.554 0.333 0.000 2.806 14 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 14 T C -0.130 174.798 174.700 0.380 0.000 0.966 14 T CA -0.163 62.150 62.100 0.356 0.000 1.060 14 T CB 1.242 70.274 68.868 0.274 0.000 0.927 14 T HN 0.361 nan 8.240 nan 0.000 0.485 15 V N 5.251 125.369 119.914 0.341 0.000 2.347 15 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 15 V C 0.219 176.482 176.094 0.281 0.000 1.021 15 V CA -0.726 61.696 62.300 0.203 0.000 0.847 15 V CB 1.137 32.916 31.823 -0.073 0.000 0.990 15 V HN 0.730 nan 8.190 nan 0.000 0.444 16 R N 6.472 127.160 120.500 0.313 0.000 2.335 16 R HA 0.348 4.688 4.340 -0.000 0.000 0.302 16 R C -2.581 173.874 176.300 0.257 0.000 1.147 16 R CA -1.637 54.645 56.100 0.303 0.000 1.111 16 R CB 1.627 32.160 30.300 0.388 0.000 1.122 16 R HN 0.481 nan 8.270 nan 0.000 0.557 17 P HA -0.028 nan 4.420 nan 0.000 0.272 17 P C -0.452 176.944 177.300 0.159 0.000 1.248 17 P CA -0.011 63.133 63.100 0.074 0.000 0.799 17 P CB 0.679 32.358 31.700 -0.034 0.000 0.997 18 T N 0.686 115.322 114.554 0.135 0.000 2.791 18 T HA 0.152 4.502 4.350 -0.000 0.000 0.288 18 T C -0.480 174.280 174.700 0.101 0.000 0.999 18 T CA -0.326 61.878 62.100 0.174 0.000 0.952 18 T CB 0.070 69.081 68.868 0.239 0.000 0.938 18 T HN 0.266 nan 8.240 nan 0.000 0.444 19 E N 2.168 122.424 120.200 0.094 0.000 1.090 19 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 19 E C 0.863 177.469 176.600 0.011 0.000 0.811 19 E CA 0.583 57.018 56.400 0.058 0.000 0.491 19 E CB -0.921 28.811 29.700 0.054 0.000 1.029 19 E HN 0.760 nan 8.360 nan 0.000 0.248 30 G N 0.139 108.993 108.800 0.089 0.000 3.847 30 G HA2 0.227 4.187 3.960 -0.000 0.000 0.224 30 G HA3 0.227 4.187 3.960 -0.000 0.000 0.224 30 G C 0.746 175.784 174.900 0.230 0.000 0.934 30 G CA 2.300 47.472 45.100 0.120 0.000 0.728 30 G HN 2.214 nan 8.290 nan 0.000 1.367 31 F N -0.071 119.882 119.950 0.005 0.000 2.173 31 F HA -0.030 4.497 4.527 -0.000 0.000 0.509 31 F C 0.001 175.801 175.800 -0.001 0.000 1.273 31 F CA 0.144 58.141 58.000 -0.004 0.000 1.634 31 F CB -1.373 37.623 39.000 -0.006 0.000 2.601 31 F HN 1.208 nan 8.300 nan 0.000 0.728 32 S N 4.089 120.009 115.700 0.367 0.000 2.632 32 S HA 0.985 5.455 4.470 -0.000 0.000 0.289 32 S C -0.825 173.880 174.600 0.175 0.000 1.115 32 S CA -0.470 57.887 58.200 0.261 0.000 0.889 32 S CB 2.755 66.039 63.200 0.141 0.000 1.116 32 S HN 0.896 nan 8.310 nan 0.000 0.486 33 V N 1.335 121.337 119.914 0.146 0.000 2.555 33 V HA 0.524 4.643 4.120 -0.000 0.000 0.302 33 V C 0.654 176.809 176.094 0.103 0.000 1.038 33 V CA -0.608 61.747 62.300 0.092 0.000 0.887 33 V CB 1.788 33.635 31.823 0.040 0.000 0.991 33 V HN 1.057 nan 8.190 nan 0.000 0.434 34 T N 3.518 118.155 114.554 0.137 0.000 2.860 34 T HA 0.171 4.520 4.350 -0.000 0.000 0.299 34 T C 0.334 175.211 174.700 0.294 0.000 1.045 34 T CA -0.072 62.131 62.100 0.172 0.000 1.071 34 T CB 0.248 69.193 68.868 0.128 0.000 0.985 34 T HN 0.715 nan 8.240 nan 0.000 0.537 35 N N 2.020 120.848 118.700 0.213 0.000 2.408 35 N HA 0.483 5.223 4.740 -0.000 0.000 0.260 35 N C -0.603 175.030 175.510 0.206 0.000 1.242 35 N CA -0.375 52.819 53.050 0.241 0.000 0.959 35 N CB 0.569 39.149 38.487 0.155 0.000 1.201 35 N HN 0.628 nan 8.380 nan 0.000 0.511 36 N N -1.615 117.218 118.700 0.222 0.000 2.647 36 N HA 0.309 5.049 4.740 -0.000 0.000 0.259 36 N C -2.026 173.634 175.510 0.250 0.000 1.098 36 N CA -0.332 52.787 53.050 0.116 0.000 0.984 36 N CB 1.116 39.504 38.487 -0.164 0.000 1.683 36 N HN 0.279 nan 8.380 nan 0.000 0.501 37 T N 2.228 116.841 114.554 0.097 0.000 2.855 37 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 37 T C -0.870 173.725 174.700 -0.175 0.000 1.007 37 T CA -0.563 61.582 62.100 0.075 0.000 1.009 37 T CB 1.457 70.361 68.868 0.059 0.000 0.983 37 T HN 0.311 nan 8.240 nan 0.000 0.455 38 Q N 0.887 120.509 119.800 -0.296 0.000 2.687 38 Q HA 0.422 4.762 4.340 -0.000 0.000 0.305 38 Q C -1.063 174.793 176.000 -0.240 0.000 1.006 38 Q CA -0.877 54.633 55.803 -0.488 0.000 0.763 38 Q CB 2.137 30.143 28.738 -1.220 0.000 1.506 38 Q HN 0.529 nan 8.270 nan 0.000 0.459 39 L N 1.519 122.618 121.223 -0.207 0.000 2.369 39 L HA 0.431 4.770 4.340 -0.000 0.000 0.279 39 L C -0.113 176.713 176.870 -0.073 0.000 1.108 39 L CA 0.160 54.943 54.840 -0.095 0.000 0.852 39 L CB 0.197 42.213 42.059 -0.073 0.000 1.169 39 L HN 0.670 nan 8.230 nan 0.000 0.452 40 G N 6.431 115.222 108.800 -0.015 0.000 2.368 40 G HA2 0.575 4.535 3.960 -0.000 0.000 0.320 40 G HA3 0.575 4.535 3.960 -0.000 0.000 0.320 40 G C -1.046 173.864 174.900 0.017 0.000 1.158 40 G CA -0.538 44.572 45.100 0.016 0.000 0.912 40 G HN 0.569 nan 8.290 nan 0.000 0.456 41 L N 1.799 123.041 121.223 0.031 0.000 2.365 41 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 41 L C 0.223 177.101 176.870 0.014 0.000 1.000 41 L CA -0.847 53.973 54.840 -0.034 0.000 0.819 41 L CB 2.797 44.829 42.059 -0.045 0.000 1.284 41 L HN 0.704 nan 8.230 nan 0.000 0.418 42 T N -1.065 113.418 114.554 -0.117 0.000 2.893 42 T HA 0.703 5.052 4.350 -0.000 0.000 0.293 42 T C -0.957 173.620 174.700 -0.204 0.000 1.027 42 T CA -0.555 61.581 62.100 0.061 0.000 0.988 42 T CB 1.396 70.373 68.868 0.182 0.000 1.043 42 T HN 0.136 nan 8.240 nan 0.000 0.461 43 F N 1.092 121.034 119.950 -0.013 0.000 2.460 43 F HA 0.611 5.138 4.527 -0.001 0.000 0.341 43 F C 0.494 176.211 175.800 -0.139 0.000 1.130 43 F CA -0.774 57.177 58.000 -0.082 0.000 0.962 43 F CB 2.087 41.197 39.000 0.183 0.000 1.171 43 F HN 0.617 nan 8.300 nan 0.000 0.436 44 T N 2.543 116.849 114.554 -0.413 0.000 2.863 44 T HA 0.396 4.745 4.350 -0.000 0.000 0.285 44 T C -1.827 172.716 174.700 -0.262 0.000 1.009 44 T CA -0.654 61.183 62.100 -0.438 0.000 0.989 44 T CB 1.462 69.754 68.868 -0.960 0.000 1.004 44 T HN 0.417 nan 8.240 nan 0.000 0.455 45 Y N 3.276 123.556 120.300 -0.034 0.000 2.331 45 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 45 Y C -0.633 175.307 175.900 0.067 0.000 0.960 45 Y CA -1.474 56.689 58.100 0.106 0.000 1.130 45 Y CB 1.073 39.615 38.460 0.137 0.000 1.164 45 Y HN 0.410 nan 8.280 nan 0.000 0.458 46 M N 6.484 125.656 119.600 -0.713 0.000 2.266 46 M HA 0.221 4.701 4.480 -0.000 0.000 0.340 46 M C 1.075 177.080 176.300 -0.491 0.000 1.486 46 M CA 0.206 55.243 55.300 -0.438 0.000 1.209 46 M CB 0.171 32.576 32.600 -0.325 0.000 1.714 46 M HN 0.977 nan 8.290 nan 0.000 0.459 47 A N 4.029 126.799 122.820 -0.083 0.000 1.845 47 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 47 A C 0.976 178.580 177.584 0.033 0.000 1.195 47 A CA 2.065 54.165 52.037 0.105 0.000 0.616 47 A CB -0.231 18.859 19.000 0.151 0.000 0.832 47 A HN 0.747 nan 8.150 nan 0.000 0.443 48 T N -4.633 109.918 114.554 -0.005 0.000 3.755 48 T HA 0.454 4.804 4.350 -0.000 0.000 0.327 48 T C -0.608 174.052 174.700 -0.066 0.000 0.801 48 T CA 0.095 62.186 62.100 -0.015 0.000 1.026 48 T CB 0.796 69.686 68.868 0.036 0.000 1.040 48 T HN 0.222 nan 8.240 nan 0.000 0.470 49 D N 2.206 122.544 120.400 -0.104 0.000 3.015 49 D HA -0.243 4.396 4.640 -0.000 0.000 0.211 49 D C 1.103 177.264 176.300 -0.231 0.000 1.178 49 D CA 2.344 56.257 54.000 -0.145 0.000 0.905 49 D CB -0.337 40.405 40.800 -0.097 0.000 1.057 49 D HN 0.799 nan 8.370 nan 0.000 0.375 50 N N -1.652 116.880 118.700 -0.280 0.000 2.128 50 N HA 0.090 4.830 4.740 -0.000 0.000 0.276 50 N C 0.229 175.529 175.510 -0.350 0.000 1.008 50 N CA -0.187 52.497 53.050 -0.610 0.000 0.762 50 N CB 0.869 38.506 38.487 -1.416 0.000 1.811 50 N HN 0.095 nan 8.380 nan 0.000 0.722 51 I N 2.007 122.511 120.570 -0.110 0.000 2.371 51 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 51 I C 0.413 176.590 176.117 0.100 0.000 1.028 51 I CA -0.241 61.106 61.300 0.078 0.000 1.345 51 I CB 1.461 39.556 38.000 0.157 0.000 1.407 51 I HN 0.003 nan 8.210 nan 0.000 0.501 52 G N 4.859 113.745 108.800 0.144 0.000 2.660 52 G HA2 0.628 4.587 3.960 -0.000 0.000 0.294 52 G HA3 0.628 4.587 3.960 -0.000 0.000 0.294 52 G C -1.512 173.473 174.900 0.142 0.000 1.369 52 G CA -0.445 44.755 45.100 0.167 0.000 0.912 52 G HN 0.281 nan 8.290 nan 0.000 0.479 53 V N 0.848 120.861 119.914 0.165 0.000 2.370 53 V HA 0.497 4.617 4.120 -0.000 0.000 0.283 53 V C -0.022 176.150 176.094 0.131 0.000 1.023 53 V CA -0.569 61.819 62.300 0.148 0.000 0.857 53 V CB 1.248 33.174 31.823 0.172 0.000 0.985 53 V HN 0.833 nan 8.190 nan 0.000 0.443 54 E N 4.360 124.628 120.200 0.114 0.000 2.195 54 E HA 0.583 4.933 4.350 -0.000 0.000 0.271 54 E C -1.617 175.109 176.600 0.211 0.000 0.923 54 E CA -0.694 55.789 56.400 0.138 0.000 0.790 54 E CB 1.955 31.728 29.700 0.122 0.000 1.155 54 E HN 0.567 nan 8.360 nan 0.000 0.402 55 L N 6.154 127.535 121.223 0.263 0.000 2.356 55 L HA 0.449 4.789 4.340 -0.000 0.000 0.277 55 L C -1.712 175.373 176.870 0.360 0.000 0.996 55 L CA -0.896 54.099 54.840 0.259 0.000 0.822 55 L CB 1.407 43.542 42.059 0.128 0.000 1.256 55 L HN 0.611 nan 8.230 nan 0.000 0.413 56 L N 5.480 126.885 121.223 0.303 0.000 2.282 56 L HA 0.831 5.171 4.340 -0.000 0.000 0.288 56 L C -0.500 176.450 176.870 0.132 0.000 1.033 56 L CA 0.134 55.092 54.840 0.196 0.000 0.807 56 L CB 1.397 43.401 42.059 -0.092 0.000 1.209 56 L HN 0.744 nan 8.230 nan 0.000 0.423 57 A N 3.914 126.842 122.820 0.180 0.000 2.479 57 A HA 1.055 5.375 4.320 -0.000 0.000 0.296 57 A C -1.144 176.510 177.584 0.117 0.000 1.121 57 A CA -0.034 52.096 52.037 0.155 0.000 0.743 57 A CB 1.663 20.808 19.000 0.240 0.000 1.323 57 A HN 1.404 nan 8.150 nan 0.000 0.415 58 A N -0.518 122.357 122.820 0.092 0.000 2.586 58 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 58 A C -0.218 177.347 177.584 -0.031 0.000 1.086 58 A CA -0.242 51.813 52.037 0.030 0.000 0.665 58 A CB 0.280 19.336 19.000 0.094 0.000 1.279 58 A HN 1.063 nan 8.150 nan 0.000 0.423 59 T N 2.990 117.457 114.554 -0.145 0.000 2.868 59 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 59 T C -2.410 172.167 174.700 -0.205 0.000 1.028 59 T CA -0.500 61.514 62.100 -0.144 0.000 1.059 59 T CB 0.431 69.194 68.868 -0.175 0.000 0.991 59 T HN 0.550 nan 8.240 nan 0.000 0.531 60 P HA 0.134 nan 4.420 nan 0.000 0.267 60 P C -0.835 176.346 177.300 -0.198 0.000 1.205 60 P CA -0.165 62.932 63.100 -0.005 0.000 0.765 60 P CB 0.161 32.009 31.700 0.248 0.000 0.828 61 F N 2.808 122.542 119.950 -0.361 0.000 2.427 61 F HA 0.303 4.830 4.527 -0.000 0.000 0.352 61 F C 1.700 177.206 175.800 -0.491 0.000 1.100 61 F CA 0.063 57.754 58.000 -0.515 0.000 1.191 61 F CB 0.840 39.320 39.000 -0.867 0.000 1.128 61 F HN 0.221 nan 8.300 nan 0.000 0.533 62 R N 3.938 124.237 120.500 -0.334 0.000 2.387 62 R HA 0.378 4.718 4.340 -0.000 0.000 0.314 62 R C -1.331 174.665 176.300 -0.507 0.000 0.958 62 R CA -0.496 55.332 56.100 -0.454 0.000 0.846 62 R CB 0.572 30.713 30.300 -0.265 0.000 1.147 62 R HN 0.674 nan 8.270 nan 0.000 0.447 63 H N 2.789 121.740 119.070 -0.198 0.000 2.747 63 H HA 0.410 4.966 4.556 -0.000 0.000 0.371 63 H C -0.682 174.576 175.328 -0.117 0.000 1.161 63 H CA -0.839 55.162 56.048 -0.078 0.000 1.167 63 H CB 2.180 31.950 29.762 0.013 0.000 1.732 63 H HN 0.411 nan 8.280 nan 0.000 0.544 64 K N 1.790 122.228 120.400 0.064 0.000 2.259 64 K HA 0.471 4.790 4.320 -0.000 0.000 0.249 64 K C -0.578 176.001 176.600 -0.037 0.000 0.942 64 K CA -0.836 55.439 56.287 -0.019 0.000 0.816 64 K CB 2.014 34.504 32.500 -0.018 0.000 1.155 64 K HN 0.291 nan 8.250 nan 0.000 0.428 65 I N 0.986 121.481 120.570 -0.125 0.000 2.530 65 I HA 0.634 4.804 4.170 -0.000 0.000 0.297 65 I C 0.341 176.327 176.117 -0.218 0.000 1.011 65 I CA -0.583 60.579 61.300 -0.230 0.000 1.107 65 I CB 1.192 38.928 38.000 -0.441 0.000 1.285 65 I HN 0.823 nan 8.210 nan 0.000 0.436 66 G N 3.010 111.681 108.800 -0.215 0.000 2.489 66 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 66 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 66 G C -1.501 173.360 174.900 -0.064 0.000 1.487 66 G CA -0.461 44.559 45.100 -0.133 0.000 0.795 66 G HN 0.480 nan 8.290 nan 0.000 0.513 67 T N 0.520 115.054 114.554 -0.034 0.000 2.895 67 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 67 T C 1.665 176.380 174.700 0.026 0.000 1.014 67 T CA -0.711 61.399 62.100 0.017 0.000 1.037 67 T CB 1.739 70.613 68.868 0.011 0.000 1.006 67 T HN 0.724 nan 8.240 nan 0.000 0.468 68 R N 1.061 121.584 120.500 0.038 0.000 2.285 68 R HA 0.063 4.402 4.340 -0.000 0.000 0.213 68 R C 1.706 178.028 176.300 0.037 0.000 1.068 68 R CA 1.014 57.136 56.100 0.036 0.000 1.004 68 R CB -0.483 29.839 30.300 0.036 0.000 0.873 68 R HN 0.571 nan 8.270 nan 0.000 0.467 69 A N 1.476 124.318 122.820 0.037 0.000 1.935 69 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 69 A C 2.128 179.749 177.584 0.061 0.000 1.178 69 A CA 1.287 53.349 52.037 0.041 0.000 0.640 69 A CB -0.221 18.799 19.000 0.033 0.000 0.825 69 A HN 0.544 nan 8.150 nan 0.000 0.447 70 T N -4.450 110.135 114.554 0.051 0.000 3.015 70 T HA 0.460 4.809 4.350 -0.000 0.000 0.250 70 T C 1.214 175.996 174.700 0.137 0.000 1.057 70 T CA 1.165 63.318 62.100 0.088 0.000 1.066 70 T CB -0.119 68.709 68.868 -0.066 0.000 0.959 70 T HN 1.860 nan 8.240 nan 0.000 0.488 71 G N 1.929 110.771 108.800 0.069 0.000 2.681 71 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.220 71 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.220 71 G C -1.195 173.729 174.900 0.040 0.000 1.353 71 G CA -0.470 44.667 45.100 0.061 0.000 0.872 71 G HN 0.486 nan 8.290 nan 0.000 0.557 72 D N 0.071 120.490 120.400 0.032 0.000 2.506 72 D HA 0.299 4.939 4.640 -0.000 0.000 0.234 72 D C 1.376 177.686 176.300 0.015 0.000 1.143 72 D CA 1.376 55.378 54.000 0.005 0.000 0.871 72 D CB 0.804 41.608 40.800 0.007 0.000 1.190 72 D HN 1.092 nan 8.370 nan 0.000 0.459 73 I N -2.108 118.447 120.570 -0.026 0.000 4.620 73 I HA 0.541 4.711 4.170 -0.000 0.000 0.347 73 I C -0.200 175.963 176.117 0.077 0.000 1.302 73 I CA -0.522 60.788 61.300 0.017 0.000 1.277 73 I CB 0.215 38.194 38.000 -0.035 0.000 1.566 73 I HN 0.328 nan 8.210 nan 0.000 0.547 74 A N 0.205 122.979 122.820 -0.076 0.000 2.586 74 A HA 0.740 5.059 4.320 -0.000 0.000 0.296 74 A C -0.666 176.793 177.584 -0.209 0.000 1.040 74 A CA 0.142 52.037 52.037 -0.236 0.000 0.701 74 A CB 0.556 19.174 19.000 -0.636 0.000 1.277 74 A HN 0.393 nan 8.150 nan 0.000 0.413 75 T N -0.220 114.218 114.554 -0.193 0.000 2.887 75 T HA 0.755 5.104 4.350 -0.000 0.000 0.288 75 T C -0.923 173.661 174.700 -0.192 0.000 1.021 75 T CA -0.454 61.547 62.100 -0.165 0.000 1.000 75 T CB 1.307 70.100 68.868 -0.125 0.000 1.034 75 T HN 1.363 nan 8.240 nan 0.000 0.467 76 V N 3.852 123.641 119.914 -0.210 0.000 3.001 76 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 76 V C -0.697 175.158 176.094 -0.399 0.000 1.099 76 V CA -0.896 61.316 62.300 -0.147 0.000 0.989 76 V CB 2.184 34.048 31.823 0.068 0.000 1.040 76 V HN 0.966 nan 8.190 nan 0.000 0.434 77 H N 3.065 122.030 119.070 -0.175 0.000 2.821 77 H HA 0.673 5.229 4.556 -0.000 0.000 0.373 77 H C -1.132 173.749 175.328 -0.744 0.000 1.165 77 H CA -0.401 55.339 56.048 -0.514 0.000 1.154 77 H CB 2.442 31.700 29.762 -0.839 0.000 1.765 77 H HN 0.957 nan 8.280 nan 0.000 0.549 78 H N 0.462 119.179 119.070 -0.588 0.000 3.068 78 H HA 0.320 4.876 4.556 -0.000 0.000 0.342 78 H C -1.901 173.355 175.328 -0.119 0.000 1.284 78 H CA -0.789 54.912 56.048 -0.577 0.000 1.181 78 H CB 1.137 30.300 29.762 -0.999 0.000 1.898 78 H HN 0.405 nan 8.280 nan 0.000 0.540 79 L N 3.275 124.569 121.223 0.117 0.000 2.325 79 L HA 0.357 4.696 4.340 -0.000 0.000 0.281 79 L C -2.233 174.629 176.870 -0.013 0.000 1.004 79 L CA -1.684 53.227 54.840 0.119 0.000 0.823 79 L CB 2.648 44.783 42.059 0.126 0.000 1.236 79 L HN 0.500 nan 8.230 nan 0.000 0.415 80 P HA 0.229 nan 4.420 nan 0.000 0.253 80 P C -2.548 174.687 177.300 -0.108 0.000 1.863 80 P CA -1.529 61.501 63.100 -0.116 0.000 1.145 80 P CB 0.133 31.751 31.700 -0.137 0.000 1.666 81 P HA -0.048 nan 4.420 nan 0.000 0.263 81 P C -0.431 176.880 177.300 0.017 0.000 1.168 81 P CA 1.246 64.345 63.100 -0.002 0.000 0.759 81 P CB 0.400 32.121 31.700 0.035 0.000 0.782 82 T N 3.613 118.219 114.554 0.087 0.000 2.916 82 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 82 T C -0.372 174.479 174.700 0.251 0.000 1.031 82 T CA -0.550 61.662 62.100 0.186 0.000 0.993 82 T CB 1.351 70.408 68.868 0.315 0.000 1.045 82 T HN 0.296 nan 8.240 nan 0.000 0.454 83 L N 4.025 125.374 121.223 0.210 0.000 2.317 83 L HA 0.732 5.071 4.340 -0.000 0.000 0.281 83 L C -0.940 176.028 176.870 0.164 0.000 1.024 83 L CA -0.736 54.212 54.840 0.180 0.000 0.810 83 L CB 1.081 43.223 42.059 0.138 0.000 1.240 83 L HN 0.537 nan 8.230 nan 0.000 0.427 84 M N 3.661 123.342 119.600 0.136 0.000 2.433 84 M HA 0.437 4.917 4.480 -0.000 0.000 0.290 84 M C -0.838 175.495 176.300 0.055 0.000 1.173 84 M CA -0.491 54.851 55.300 0.070 0.000 0.905 84 M CB 2.093 34.684 32.600 -0.014 0.000 1.692 84 M HN 0.567 nan 8.290 nan 0.000 0.462 85 A N 2.739 125.585 122.820 0.042 0.000 2.274 85 A HA 0.679 4.999 4.320 -0.000 0.000 0.309 85 A C -0.591 177.009 177.584 0.026 0.000 1.226 85 A CA -0.387 51.681 52.037 0.052 0.000 0.853 85 A CB 0.648 19.684 19.000 0.060 0.000 1.146 85 A HN 0.822 nan 8.150 nan 0.000 0.518 86 Q N 1.618 121.426 119.800 0.014 0.000 2.399 86 Q HA 0.450 4.790 4.340 -0.000 0.000 0.276 86 Q C -1.275 174.707 176.000 -0.030 0.000 1.098 86 Q CA -0.573 55.185 55.803 -0.075 0.000 0.827 86 Q CB 2.649 31.198 28.738 -0.316 0.000 1.386 86 Q HN 0.843 nan 8.270 nan 0.000 0.443 87 W N 2.728 123.874 121.300 -0.256 0.000 2.424 87 W HA 0.392 5.051 4.660 -0.000 0.000 0.318 87 W C -1.948 174.376 176.519 -0.326 0.000 1.016 87 W CA -0.638 56.552 57.345 -0.260 0.000 1.268 87 W CB 0.811 30.084 29.460 -0.311 0.000 1.297 87 W HN 0.726 nan 8.180 nan 0.000 0.428 88 Y N 6.074 125.857 120.300 -0.862 0.000 2.404 88 Y HA 0.213 4.763 4.550 -0.000 0.000 0.344 88 Y C 0.325 175.847 175.900 -0.630 0.000 0.970 88 Y CA -0.370 57.448 58.100 -0.470 0.000 1.180 88 Y CB 0.296 38.570 38.460 -0.310 0.000 1.138 88 Y HN 0.115 nan 8.280 nan 0.000 0.510 89 F N 1.903 121.839 119.950 -0.023 0.000 2.545 89 F HA 0.370 4.897 4.527 -0.000 0.000 0.348 89 F C 1.248 177.103 175.800 0.092 0.000 1.163 89 F CA 0.791 58.869 58.000 0.130 0.000 1.331 89 F CB -0.021 39.127 39.000 0.247 0.000 1.138 89 F HN 0.721 nan 8.300 nan 0.000 0.602 90 G N 1.424 110.399 108.800 0.291 0.000 2.796 90 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.571 90 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.571 90 G C -1.301 173.641 174.900 0.071 0.000 1.370 90 G CA -0.457 44.751 45.100 0.180 0.000 0.856 90 G HN 0.931 nan 8.290 nan 0.000 0.538 91 D N -0.171 120.259 120.400 0.050 0.000 2.440 91 D HA 0.620 5.260 4.640 -0.000 0.000 0.258 91 D C 1.564 177.846 176.300 -0.031 0.000 1.092 91 D CA 0.044 54.044 54.000 0.001 0.000 1.016 91 D CB 1.448 42.259 40.800 0.018 0.000 1.141 91 D HN 1.181 nan 8.370 nan 0.000 0.552 92 A N 0.730 123.514 122.820 -0.059 0.000 1.927 92 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 92 A C 2.201 179.747 177.584 -0.063 0.000 1.185 92 A CA 2.626 54.612 52.037 -0.084 0.000 0.639 92 A CB -1.022 17.934 19.000 -0.073 0.000 0.820 92 A HN 0.584 nan 8.150 nan 0.000 0.451 93 S N 0.329 116.010 115.700 -0.032 0.000 2.419 93 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 93 S C 1.225 175.826 174.600 0.001 0.000 1.016 93 S CA 1.039 59.228 58.200 -0.018 0.000 0.974 93 S CB -0.895 62.303 63.200 -0.003 0.000 0.786 93 S HN 0.869 nan 8.310 nan 0.000 0.492 94 S N 0.654 116.367 115.700 0.021 0.000 2.560 94 S HA 0.219 4.689 4.470 -0.000 0.000 0.284 94 S C 0.392 175.027 174.600 0.059 0.000 1.327 94 S CA -0.435 57.807 58.200 0.069 0.000 1.055 94 S CB 0.758 64.023 63.200 0.108 0.000 0.868 94 S HN 0.456 nan 8.310 nan 0.000 0.506 95 K N 0.321 120.798 120.400 0.128 0.000 2.358 95 K HA 0.232 4.551 4.320 -0.000 0.000 0.200 95 K C -0.795 175.960 176.600 0.257 0.000 1.030 95 K CA 0.172 56.521 56.287 0.103 0.000 1.097 95 K CB 0.253 32.827 32.500 0.123 0.000 0.862 95 K HN 0.643 nan 8.250 nan 0.000 0.534 96 F N 2.118 122.180 119.950 0.187 0.000 2.564 96 F HA 0.288 4.815 4.527 -0.000 0.000 0.368 96 F C -0.749 175.157 175.800 0.177 0.000 1.127 96 F CA -0.760 57.378 58.000 0.231 0.000 1.170 96 F CB 0.642 39.746 39.000 0.174 0.000 1.397 96 F HN -0.315 nan 8.300 nan 0.000 0.493 97 R N 5.040 125.693 120.500 0.255 0.000 2.346 97 R HA 0.336 4.676 4.340 -0.000 0.000 0.309 97 R C -2.657 173.923 176.300 0.466 0.000 1.119 97 R CA -1.664 54.630 56.100 0.324 0.000 1.112 97 R CB 0.694 31.114 30.300 0.200 0.000 1.132 97 R HN 0.270 nan 8.270 nan 0.000 0.538 98 P HA 0.063 nan 4.420 nan 0.000 0.274 98 P C -1.283 176.388 177.300 0.619 0.000 1.246 98 P CA -0.110 63.213 63.100 0.372 0.000 0.795 98 P CB 0.446 32.237 31.700 0.151 0.000 1.006 99 Y N -2.888 117.609 120.300 0.328 0.000 2.656 99 Y HA 0.720 5.270 4.550 -0.000 0.000 0.334 99 Y C -1.847 174.179 175.900 0.209 0.000 1.179 99 Y CA -1.382 56.882 58.100 0.272 0.000 1.050 99 Y CB 0.476 38.759 38.460 -0.295 0.000 1.308 99 Y HN 0.051 nan 8.280 nan 0.000 0.456 100 V N 1.246 121.355 119.914 0.324 0.000 2.823 100 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 100 V C -0.098 176.053 176.094 0.096 0.000 1.072 100 V CA -0.187 62.215 62.300 0.169 0.000 0.937 100 V CB 1.716 33.693 31.823 0.256 0.000 1.013 100 V HN 1.243 nan 8.190 nan 0.000 0.430 101 G N 1.646 110.445 108.800 -0.002 0.000 2.706 101 G HA2 0.814 4.774 3.960 -0.000 0.000 0.297 101 G HA3 0.814 4.774 3.960 -0.000 0.000 0.297 101 G C -1.320 173.540 174.900 -0.067 0.000 1.403 101 G CA -0.155 44.919 45.100 -0.044 0.000 0.954 101 G HN 1.127 nan 8.290 nan 0.000 0.500 102 A N -0.187 122.615 122.820 -0.029 0.000 2.435 102 A HA 1.056 5.375 4.320 -0.000 0.000 0.304 102 A C 0.205 177.797 177.584 0.013 0.000 1.064 102 A CA -0.030 52.002 52.037 -0.008 0.000 0.727 102 A CB 2.031 21.038 19.000 0.012 0.000 1.284 102 A HN 2.254 nan 8.150 nan 0.000 0.415 103 G N -0.053 108.769 108.800 0.036 0.000 2.428 103 G HA2 0.569 4.529 3.960 -0.000 0.000 0.304 103 G HA3 0.569 4.529 3.960 -0.000 0.000 0.304 103 G C -1.219 173.740 174.900 0.098 0.000 1.303 103 G CA -0.012 45.132 45.100 0.072 0.000 0.825 103 G HN 1.492 nan 8.290 nan 0.000 0.484 104 I N -0.525 120.124 120.570 0.132 0.000 2.493 104 I HA 0.610 4.779 4.170 -0.000 0.000 0.298 104 I C -0.849 175.368 176.117 0.166 0.000 0.998 104 I CA -1.127 60.272 61.300 0.165 0.000 1.137 104 I CB 1.552 39.685 38.000 0.221 0.000 1.310 104 I HN 0.559 nan 8.210 nan 0.000 0.445 105 N N 4.343 123.123 118.700 0.132 0.000 2.443 105 N HA 0.372 5.112 4.740 -0.000 0.000 0.293 105 N C -2.094 173.379 175.510 -0.062 0.000 1.159 105 N CA -0.201 52.874 53.050 0.041 0.000 0.904 105 N CB 2.298 40.773 38.487 -0.021 0.000 1.214 105 N HN 0.712 nan 8.380 nan 0.000 0.513 106 Y N 0.990 121.057 120.300 -0.390 0.000 2.307 106 Y HA 0.342 4.892 4.550 -0.001 0.000 0.323 106 Y C -1.412 174.209 175.900 -0.464 0.000 1.100 106 Y CA -0.490 57.142 58.100 -0.781 0.000 1.140 106 Y CB 0.931 38.702 38.460 -1.149 0.000 1.159 106 Y HN 0.381 nan 8.280 nan 0.000 0.436 107 T N 4.454 118.489 114.554 -0.865 0.000 2.823 107 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 107 T C -0.689 173.546 174.700 -0.775 0.000 0.998 107 T CA -0.679 60.982 62.100 -0.732 0.000 0.994 107 T CB 1.478 70.031 68.868 -0.526 0.000 0.960 107 T HN 0.555 nan 8.240 nan 0.000 0.448 108 T N 3.516 117.718 114.554 -0.587 0.000 2.864 108 T HA 0.492 4.842 4.350 -0.000 0.000 0.310 108 T C -0.361 174.361 174.700 0.036 0.000 1.040 108 T CA -0.477 61.504 62.100 -0.199 0.000 0.977 108 T CB -0.002 68.795 68.868 -0.118 0.000 0.976 108 T HN 0.315 nan 8.240 nan 0.000 0.459 109 F N 3.554 123.561 119.950 0.096 0.000 2.399 109 F HA 0.725 5.252 4.527 -0.000 0.000 0.313 109 F C 0.306 176.254 175.800 0.246 0.000 1.202 109 F CA -0.593 57.447 58.000 0.067 0.000 1.192 109 F CB 0.543 39.546 39.000 0.004 0.000 1.256 109 F HN 0.615 nan 8.300 nan 0.000 0.558 110 F N -1.820 118.290 119.950 0.267 0.000 2.843 110 F HA 0.322 4.849 4.527 -0.000 0.000 0.323 110 F C -0.779 175.129 175.800 0.180 0.000 1.142 110 F CA -2.067 56.035 58.000 0.171 0.000 0.925 110 F CB 0.165 39.221 39.000 0.093 0.000 1.277 110 F HN 0.388 nan 8.300 nan 0.000 0.446 111 D N 1.528 122.140 120.400 0.352 0.000 2.737 111 D HA -0.199 4.440 4.640 -0.000 0.000 0.238 111 D C -1.217 175.216 176.300 0.223 0.000 1.157 111 D CA 0.925 55.065 54.000 0.232 0.000 0.694 111 D CB -0.726 40.172 40.800 0.164 0.000 1.021 111 D HN 0.740 nan 8.370 nan 0.000 0.420 112 N N 0.252 119.030 118.700 0.130 0.000 2.405 112 N HA 0.770 5.510 4.740 -0.000 0.000 0.299 112 N C 0.418 175.899 175.510 -0.048 0.000 1.075 112 N CA 0.210 53.275 53.050 0.026 0.000 0.884 112 N CB 1.924 40.404 38.487 -0.012 0.000 1.194 112 N HN 0.380 nan 8.380 nan 0.000 0.491 113 G N 0.421 109.130 108.800 -0.152 0.000 2.632 113 G HA2 0.474 4.433 3.960 -0.000 0.000 0.292 113 G HA3 0.474 4.433 3.960 -0.000 0.000 0.292 113 G C -1.645 173.098 174.900 -0.262 0.000 1.465 113 G CA -0.699 44.301 45.100 -0.167 0.000 0.824 113 G HN 0.277 nan 8.290 nan 0.000 0.509 114 F N 2.286 122.225 119.950 -0.018 0.000 2.412 114 F HA 0.264 4.790 4.527 -0.000 0.000 0.348 114 F C 1.610 177.399 175.800 -0.019 0.000 1.102 114 F CA -0.771 57.202 58.000 -0.045 0.000 1.196 114 F CB 1.000 39.964 39.000 -0.060 0.000 1.144 114 F HN 0.593 nan 8.300 nan 0.000 0.541 115 N N 1.839 120.626 118.700 0.145 0.000 2.240 115 N HA -0.110 4.630 4.740 -0.000 0.000 0.245 115 N C 0.485 176.066 175.510 0.118 0.000 1.311 115 N CA 0.119 53.230 53.050 0.102 0.000 0.873 115 N CB 0.207 38.743 38.487 0.081 0.000 1.049 115 N HN 0.510 nan 8.380 nan 0.000 0.466 116 D N -1.361 119.100 120.400 0.101 0.000 2.103 116 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 116 D C 1.729 178.108 176.300 0.133 0.000 0.978 116 D CA 1.282 55.339 54.000 0.095 0.000 0.829 116 D CB -0.675 40.167 40.800 0.070 0.000 0.981 116 D HN 0.641 nan 8.370 nan 0.000 0.464 117 H N 0.564 119.645 119.070 0.019 0.000 2.387 117 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 117 H C 2.012 177.339 175.328 -0.002 0.000 1.090 117 H CA 1.940 57.991 56.048 0.005 0.000 1.332 117 H CB -0.567 29.197 29.762 0.003 0.000 1.386 117 H HN 0.143 nan 8.280 nan 0.000 0.516 118 G N 0.503 109.320 108.800 0.029 0.000 2.418 118 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 118 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 118 G C 1.724 176.548 174.900 -0.127 0.000 1.158 118 G CA 0.731 45.799 45.100 -0.054 0.000 0.771 118 G HN 0.390 nan 8.290 nan 0.000 0.545 119 K N 0.128 120.521 120.400 -0.012 0.000 2.062 119 K HA -0.034 4.285 4.320 -0.000 0.000 0.205 119 K C 2.266 178.838 176.600 -0.046 0.000 1.051 119 K CA 0.908 57.173 56.287 -0.036 0.000 0.941 119 K CB -0.161 32.362 32.500 0.037 0.000 0.719 119 K HN 0.280 nan 8.250 nan 0.000 0.440 120 E N 1.145 121.349 120.200 0.006 0.000 2.401 120 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 120 E C 1.070 177.663 176.600 -0.011 0.000 1.023 120 E CA 0.642 57.059 56.400 0.027 0.000 0.859 120 E CB 0.143 29.905 29.700 0.103 0.000 0.780 120 E HN 0.257 nan 8.360 nan 0.000 0.523 121 A N -0.365 122.398 122.820 -0.094 0.000 2.308 121 A HA 0.370 4.689 4.320 -0.000 0.000 0.217 121 A C 1.539 179.037 177.584 -0.143 0.000 1.216 121 A CA 0.801 52.752 52.037 -0.143 0.000 0.864 121 A CB 0.084 18.922 19.000 -0.270 0.000 0.902 121 A HN 0.359 nan 8.150 nan 0.000 0.499 122 G N -1.471 107.244 108.800 -0.141 0.000 2.179 122 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 122 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 122 G C -0.121 174.650 174.900 -0.216 0.000 0.990 122 G CA 0.001 45.020 45.100 -0.135 0.000 0.646 122 G HN 0.246 nan 8.290 nan 0.000 0.517 123 L N 1.197 122.182 121.223 -0.396 0.000 2.350 123 L HA 0.844 5.184 4.340 -0.000 0.000 0.275 123 L C 0.623 177.119 176.870 -0.623 0.000 1.099 123 L CA 0.281 54.631 54.840 -0.816 0.000 0.808 123 L CB 1.072 42.081 42.059 -1.750 0.000 1.149 123 L HN 0.223 nan 8.230 nan 0.000 0.442 124 S N 0.241 115.702 115.700 -0.399 0.000 2.615 124 S HA 0.283 4.753 4.470 -0.000 0.000 0.268 124 S C -1.482 173.324 174.600 0.342 0.000 1.146 124 S CA -0.946 57.324 58.200 0.117 0.000 0.818 124 S CB 1.696 64.923 63.200 0.045 0.000 1.111 124 S HN 0.715 nan 8.310 nan 0.000 0.465 125 D N 1.098 121.669 120.400 0.284 0.000 2.737 125 D HA -0.155 4.485 4.640 -0.000 0.000 0.238 125 D C -0.578 175.871 176.300 0.247 0.000 1.157 125 D CA 0.534 54.661 54.000 0.212 0.000 0.694 125 D CB -0.929 39.952 40.800 0.134 0.000 1.021 125 D HN 0.406 nan 8.370 nan 0.000 0.420 126 L N 0.878 122.232 121.223 0.217 0.000 2.367 126 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 126 L C 0.547 177.443 176.870 0.043 0.000 1.129 126 L CA 0.374 55.252 54.840 0.064 0.000 0.839 126 L CB 0.753 42.595 42.059 -0.363 0.000 1.133 126 L HN 0.343 nan 8.230 nan 0.000 0.453 127 S N 4.379 120.111 115.700 0.053 0.000 2.537 127 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 127 S C -1.318 173.293 174.600 0.019 0.000 1.148 127 S CA -0.978 57.255 58.200 0.055 0.000 0.868 127 S CB 2.026 65.273 63.200 0.078 0.000 1.115 127 S HN 0.347 nan 8.310 nan 0.000 0.461 128 L N 1.594 122.817 121.223 0.000 0.000 2.436 128 L HA 0.605 4.944 4.340 -0.000 0.000 0.268 128 L C -0.162 176.692 176.870 -0.026 0.000 0.974 128 L CA -0.535 54.230 54.840 -0.125 0.000 0.826 128 L CB 1.963 43.723 42.059 -0.498 0.000 1.291 128 L HN 0.862 nan 8.230 nan 0.000 0.406 129 K N 1.440 121.831 120.400 -0.015 0.000 2.237 129 K HA 0.191 4.510 4.320 -0.000 0.000 0.270 129 K C -0.361 176.320 176.600 0.135 0.000 1.015 129 K CA -0.578 55.760 56.287 0.085 0.000 0.949 129 K CB 0.650 33.202 32.500 0.087 0.000 0.976 129 K HN 0.553 nan 8.250 nan 0.000 0.472 130 D N 0.663 121.206 120.400 0.237 0.000 2.325 130 D HA -0.035 4.605 4.640 -0.000 0.000 0.237 130 D C -0.150 176.309 176.300 0.264 0.000 1.328 130 D CA 0.471 54.644 54.000 0.288 0.000 0.918 130 D CB 0.755 41.798 40.800 0.406 0.000 1.156 130 D HN 0.417 nan 8.370 nan 0.000 0.485 131 S N -1.247 114.561 115.700 0.179 0.000 2.556 131 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 131 S C -2.214 172.401 174.600 0.026 0.000 1.135 131 S CA -0.790 57.513 58.200 0.172 0.000 0.858 131 S CB 0.609 63.870 63.200 0.102 0.000 1.114 131 S HN 0.402 nan 8.310 nan 0.000 0.468 132 W N 1.125 122.514 121.300 0.149 0.000 3.022 132 W HA 0.743 5.403 4.660 -0.001 0.000 0.335 132 W C 0.240 176.799 176.519 0.066 0.000 1.133 132 W CA -0.170 57.259 57.345 0.139 0.000 1.219 132 W CB 2.215 31.745 29.460 0.116 0.000 1.409 132 W HN 1.066 nan 8.180 nan 0.000 0.507 133 G N 0.185 109.133 108.800 0.247 0.000 2.523 133 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 133 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 133 G C -1.478 173.480 174.900 0.097 0.000 1.450 133 G CA -0.508 44.672 45.100 0.134 0.000 0.790 133 G HN 0.724 nan 8.290 nan 0.000 0.496 134 A N -0.750 122.110 122.820 0.066 0.000 2.466 134 A HA 0.805 5.124 4.320 -0.000 0.000 0.238 134 A C 0.670 178.269 177.584 0.026 0.000 1.074 134 A CA 0.901 52.972 52.037 0.056 0.000 0.774 134 A CB 0.476 19.507 19.000 0.052 0.000 1.015 134 A HN 2.435 nan 8.150 nan 0.000 0.498 135 A N 0.596 123.441 122.820 0.041 0.000 2.520 135 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 135 A C -0.147 177.451 177.584 0.022 0.000 1.051 135 A CA 0.102 52.161 52.037 0.036 0.000 0.690 135 A CB 1.445 20.507 19.000 0.103 0.000 1.281 135 A HN 2.151 nan 8.150 nan 0.000 0.402 136 G N 0.144 108.945 108.800 0.001 0.000 2.660 136 G HA2 0.709 4.669 3.960 -0.000 0.000 0.294 136 G HA3 0.709 4.669 3.960 -0.000 0.000 0.294 136 G C -1.180 173.628 174.900 -0.152 0.000 1.369 136 G CA -0.381 44.684 45.100 -0.058 0.000 0.912 136 G HN 1.224 nan 8.290 nan 0.000 0.479 137 Q N -1.242 118.417 119.800 -0.234 0.000 2.462 137 Q HA 0.748 5.088 4.340 -0.000 0.000 0.285 137 Q C -2.066 173.799 176.000 -0.226 0.000 1.035 137 Q CA -1.050 54.543 55.803 -0.351 0.000 0.799 137 Q CB 2.630 30.853 28.738 -0.857 0.000 1.452 137 Q HN 0.502 nan 8.270 nan 0.000 0.404 138 V N 0.285 120.060 119.914 -0.232 0.000 2.668 138 V HA 0.884 5.004 4.120 -0.000 0.000 0.304 138 V C -0.378 175.500 176.094 -0.360 0.000 1.071 138 V CA 0.182 62.336 62.300 -0.244 0.000 0.894 138 V CB 1.651 33.423 31.823 -0.084 0.000 1.008 138 V HN 1.011 nan 8.190 nan 0.000 0.425 139 G N 2.571 110.914 108.800 -0.761 0.000 2.623 139 G HA2 0.755 4.715 3.960 -0.000 0.000 0.290 139 G HA3 0.755 4.715 3.960 -0.000 0.000 0.290 139 G C -1.486 173.041 174.900 -0.621 0.000 1.437 139 G CA -0.109 44.613 45.100 -0.629 0.000 0.798 139 G HN 1.269 nan 8.290 nan 0.000 0.488 140 V N -2.012 117.882 119.914 -0.034 0.000 2.735 140 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 140 V C -1.583 174.669 176.094 0.263 0.000 1.061 140 V CA -1.116 61.287 62.300 0.171 0.000 0.913 140 V CB 2.190 34.084 31.823 0.118 0.000 1.005 140 V HN 0.503 nan 8.190 nan 0.000 0.428 141 D N 2.577 123.128 120.400 0.251 0.000 2.391 141 D HA 0.406 5.046 4.640 -0.000 0.000 0.245 141 D C -1.499 174.751 176.300 -0.084 0.000 1.069 141 D CA 0.028 54.081 54.000 0.089 0.000 0.831 141 D CB 1.832 42.649 40.800 0.028 0.000 1.204 141 D HN 0.740 nan 8.370 nan 0.000 0.503 142 Y N 3.446 123.581 120.300 -0.274 0.000 2.342 142 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 142 Y C -0.860 174.931 175.900 -0.181 0.000 0.965 142 Y CA -1.007 56.889 58.100 -0.341 0.000 1.159 142 Y CB 0.516 38.756 38.460 -0.367 0.000 1.157 142 Y HN 0.252 nan 8.280 nan 0.000 0.486 143 L N 8.743 129.629 121.223 -0.562 0.000 2.282 143 L HA 0.258 4.597 4.340 -0.000 0.000 0.287 143 L C 0.984 177.439 176.870 -0.692 0.000 1.075 143 L CA -0.116 54.417 54.840 -0.512 0.000 0.839 143 L CB 0.348 42.205 42.059 -0.337 0.000 1.219 143 L HN 0.732 nan 8.230 nan 0.000 0.434 144 I N 1.566 121.772 120.570 -0.606 0.000 2.094 144 I HA -0.129 4.041 4.170 -0.000 0.000 0.234 144 I C 1.354 177.353 176.117 -0.196 0.000 1.063 144 I CA 1.271 62.314 61.300 -0.427 0.000 1.328 144 I CB -0.074 37.817 38.000 -0.182 0.000 1.058 144 I HN 0.733 nan 8.210 nan 0.000 0.400 145 N N 0.058 118.709 118.700 -0.081 0.000 2.671 145 N HA 0.157 4.896 4.740 -0.000 0.000 0.303 145 N C 0.924 176.375 175.510 -0.098 0.000 1.277 145 N CA -0.687 52.347 53.050 -0.026 0.000 0.933 145 N CB 1.125 39.695 38.487 0.138 0.000 1.190 145 N HN -0.017 nan 8.380 nan 0.000 0.600 146 R N -0.182 120.253 120.500 -0.108 0.000 2.307 146 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 146 R C -0.392 175.792 176.300 -0.193 0.000 1.000 146 R CA 1.057 57.059 56.100 -0.164 0.000 1.023 146 R CB 0.068 30.239 30.300 -0.215 0.000 0.908 146 R HN 0.587 nan 8.270 nan 0.000 0.473 147 D N -1.550 118.680 120.400 -0.284 0.000 2.479 147 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 147 D C -0.574 175.126 176.300 -1.001 0.000 1.110 147 D CA 0.305 53.877 54.000 -0.713 0.000 0.841 147 D CB 0.363 40.674 40.800 -0.816 0.000 1.040 147 D HN 0.044 nan 8.370 nan 0.000 0.505 148 W N 2.090 123.223 121.300 -0.278 0.000 2.936 148 W HA 0.541 5.200 4.660 -0.001 0.000 0.338 148 W C -0.507 175.859 176.519 -0.255 0.000 1.121 148 W CA -0.931 56.283 57.345 -0.217 0.000 1.209 148 W CB 1.769 31.156 29.460 -0.122 0.000 1.420 148 W HN -0.312 nan 8.180 nan 0.000 0.516 149 L N 0.674 121.911 121.223 0.023 0.000 2.465 149 L HA 0.865 5.205 4.340 -0.000 0.000 0.257 149 L C -1.410 175.454 176.870 -0.010 0.000 0.988 149 L CA -1.186 53.597 54.840 -0.095 0.000 0.827 149 L CB 0.746 42.668 42.059 -0.229 0.000 1.397 149 L HN 0.305 nan 8.230 nan 0.000 0.410 150 V N 2.099 122.014 119.914 0.002 0.000 3.096 150 V HA 0.677 4.797 4.120 -0.000 0.000 0.319 150 V C -0.071 176.033 176.094 0.017 0.000 1.082 150 V CA -0.539 61.770 62.300 0.015 0.000 1.022 150 V CB 1.869 33.754 31.823 0.103 0.000 1.103 150 V HN 1.041 nan 8.190 nan 0.000 0.455 151 N N 1.885 120.578 118.700 -0.011 0.000 2.636 151 N HA 0.447 5.187 4.740 -0.000 0.000 0.261 151 N C -1.904 173.701 175.510 0.159 0.000 1.195 151 N CA -0.483 52.623 53.050 0.094 0.000 0.902 151 N CB 2.230 40.800 38.487 0.138 0.000 1.627 151 N HN 0.618 nan 8.380 nan 0.000 0.491 152 M N 1.072 120.821 119.600 0.248 0.000 2.591 152 M HA 0.437 4.917 4.480 -0.000 0.000 0.306 152 M C -0.854 175.621 176.300 0.291 0.000 1.190 152 M CA -0.728 54.759 55.300 0.311 0.000 0.889 152 M CB 2.187 34.961 32.600 0.290 0.000 1.728 152 M HN 0.612 nan 8.290 nan 0.000 0.458 153 S N 1.153 117.052 115.700 0.331 0.000 2.542 153 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 153 S C -1.997 172.813 174.600 0.350 0.000 1.148 153 S CA -0.647 57.746 58.200 0.322 0.000 0.886 153 S CB 1.585 65.102 63.200 0.528 0.000 1.109 153 S HN 0.462 nan 8.310 nan 0.000 0.458 154 V N 4.341 124.382 119.914 0.212 0.000 2.443 154 V HA 0.638 4.758 4.120 -0.000 0.000 0.293 154 V C -1.070 175.146 176.094 0.205 0.000 1.021 154 V CA -0.502 61.879 62.300 0.135 0.000 0.848 154 V CB 1.005 32.866 31.823 0.062 0.000 0.998 154 V HN 0.842 nan 8.190 nan 0.000 0.424 155 W N 3.344 124.610 121.300 -0.057 0.000 2.655 155 W HA 0.739 5.399 4.660 -0.000 0.000 0.358 155 W C -0.827 175.614 176.519 -0.129 0.000 1.100 155 W CA -1.144 56.174 57.345 -0.045 0.000 1.195 155 W CB 1.175 30.613 29.460 -0.038 0.000 1.403 155 W HN 0.526 nan 8.180 nan 0.000 0.589 156 Y N 2.005 122.238 120.300 -0.112 0.000 2.396 156 Y HA 0.630 5.180 4.550 -0.000 0.000 0.332 156 Y C -1.177 174.583 175.900 -0.232 0.000 1.034 156 Y CA -1.526 56.279 58.100 -0.492 0.000 1.057 156 Y CB 1.215 39.103 38.460 -0.953 0.000 1.220 156 Y HN 0.403 nan 8.280 nan 0.000 0.440 157 M N 4.405 123.439 119.600 -0.943 0.000 2.464 157 M HA 0.293 4.773 4.480 -0.000 0.000 0.308 157 M C -1.457 174.437 176.300 -0.677 0.000 1.127 157 M CA -0.806 54.152 55.300 -0.570 0.000 0.913 157 M CB 1.815 34.236 32.600 -0.299 0.000 1.689 157 M HN 0.560 nan 8.290 nan 0.000 0.445 158 D N 3.076 123.265 120.400 -0.351 0.000 2.365 158 D HA 0.374 5.013 4.640 -0.000 0.000 0.237 158 D C -1.018 175.189 176.300 -0.154 0.000 1.190 158 D CA 0.198 54.068 54.000 -0.217 0.000 0.867 158 D CB 0.343 41.104 40.800 -0.065 0.000 1.050 158 D HN 0.489 nan 8.370 nan 0.000 0.491 159 I N 4.112 124.578 120.570 -0.172 0.000 2.750 159 I HA 0.178 4.348 4.170 -0.000 0.000 0.279 159 I C -0.463 175.616 176.117 -0.064 0.000 1.206 159 I CA -0.690 60.539 61.300 -0.118 0.000 1.101 159 I CB 0.696 38.581 38.000 -0.192 0.000 1.431 159 I HN 0.123 nan 8.210 nan 0.000 0.551 160 D N 3.069 123.452 120.400 -0.028 0.000 2.175 160 D HA 0.476 5.115 4.640 -0.000 0.000 0.248 160 D C 0.078 176.367 176.300 -0.018 0.000 1.047 160 D CA 0.067 54.052 54.000 -0.025 0.000 0.883 160 D CB 2.977 43.773 40.800 -0.007 0.000 1.180 160 D HN 0.259 nan 8.370 nan 0.000 0.438 161 T N -0.817 113.697 114.554 -0.067 0.000 2.769 161 T HA 0.494 4.844 4.350 -0.000 0.000 0.306 161 T C -1.392 173.244 174.700 -0.107 0.000 1.400 161 T CA -0.590 61.445 62.100 -0.108 0.000 1.007 161 T CB 1.642 70.334 68.868 -0.294 0.000 1.392 161 T HN 0.441 nan 8.240 nan 0.000 0.500 162 T N 0.168 114.671 114.554 -0.085 0.000 2.863 162 T HA 0.839 5.189 4.350 -0.000 0.000 0.285 162 T C -0.403 174.285 174.700 -0.020 0.000 1.009 162 T CA -0.559 61.530 62.100 -0.019 0.000 0.989 162 T CB 1.469 70.365 68.868 0.048 0.000 1.004 162 T HN 0.990 nan 8.240 nan 0.000 0.455 163 A N 3.210 126.066 122.820 0.061 0.000 2.317 163 A HA 0.730 5.050 4.320 -0.000 0.000 0.327 163 A C -0.309 177.380 177.584 0.176 0.000 1.178 163 A CA -0.983 51.121 52.037 0.112 0.000 0.817 163 A CB 0.615 19.722 19.000 0.178 0.000 1.189 163 A HN 0.848 nan 8.150 nan 0.000 0.489 164 N N 1.691 120.462 118.700 0.118 0.000 2.407 164 N HA 0.604 5.344 4.740 -0.000 0.000 0.277 164 N C -1.313 174.267 175.510 0.116 0.000 0.995 164 N CA 0.052 53.069 53.050 -0.056 0.000 0.903 164 N CB 1.660 40.091 38.487 -0.094 0.000 1.218 164 N HN 0.725 nan 8.380 nan 0.000 0.487 165 Y N -1.298 118.988 120.300 -0.023 0.000 2.689 165 Y HA 0.566 5.116 4.550 -0.001 0.000 0.333 165 Y C -1.153 174.745 175.900 -0.004 0.000 1.190 165 Y CA -1.256 56.902 58.100 0.097 0.000 1.063 165 Y CB 1.494 40.157 38.460 0.339 0.000 1.294 165 Y HN 0.027 nan 8.280 nan 0.000 0.466 166 K N 1.781 122.244 120.400 0.105 0.000 2.450 166 K HA 0.401 4.720 4.320 -0.000 0.000 0.257 166 K C -1.626 174.976 176.600 0.003 0.000 0.953 166 K CA -0.876 55.394 56.287 -0.028 0.000 0.844 166 K CB 2.142 34.633 32.500 -0.014 0.000 1.103 166 K HN 0.563 nan 8.250 nan 0.000 0.429 167 L N 3.382 124.599 121.223 -0.011 0.000 2.422 167 L HA 0.242 4.582 4.340 -0.000 0.000 0.256 167 L C 0.975 177.825 176.870 -0.034 0.000 1.202 167 L CA 0.696 55.535 54.840 -0.002 0.000 1.119 167 L CB -0.835 41.252 42.059 0.048 0.000 1.383 167 L HN 0.998 nan 8.230 nan 0.000 0.411 168 G N 2.301 111.071 108.800 -0.050 0.000 2.228 168 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.270 168 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.270 168 G C 0.699 175.583 174.900 -0.028 0.000 0.976 168 G CA 0.605 45.682 45.100 -0.039 0.000 0.636 168 G HN 1.025 nan 8.290 nan 0.000 0.542 169 G N -1.908 106.874 108.800 -0.031 0.000 2.579 169 G HA2 0.648 4.608 3.960 -0.000 0.000 0.160 169 G HA3 0.648 4.608 3.960 -0.000 0.000 0.160 169 G C 0.597 175.473 174.900 -0.040 0.000 1.386 169 G CA 1.751 46.834 45.100 -0.028 0.000 0.713 169 G HN 1.756 nan 8.290 nan 0.000 0.688 170 A N -0.727 122.054 122.820 -0.065 0.000 2.372 170 A HA 0.317 4.636 4.320 -0.000 0.000 0.212 170 A C 0.539 178.018 177.584 -0.175 0.000 2.259 170 A CA 0.215 52.192 52.037 -0.100 0.000 1.442 170 A CB -0.542 18.428 19.000 -0.050 0.000 0.810 170 A HN 0.241 nan 8.150 nan 0.000 0.515 171 Q N 1.813 121.494 119.800 -0.197 0.000 2.892 171 Q HA -0.034 4.306 4.340 -0.000 0.000 0.237 171 Q C 0.234 175.854 176.000 -0.634 0.000 1.157 171 Q CA 0.275 55.925 55.803 -0.254 0.000 0.939 171 Q CB -0.107 28.544 28.738 -0.145 0.000 1.715 171 Q HN 0.752 nan 8.270 nan 0.000 0.451 172 Q N 1.035 120.430 119.800 -0.674 0.000 2.894 172 Q HA 0.073 4.412 4.340 -0.000 0.000 0.358 172 Q C -1.087 174.195 176.000 -1.196 0.000 1.155 172 Q CA 0.035 55.245 55.803 -0.989 0.000 0.960 172 Q CB 0.199 28.526 28.738 -0.685 0.000 1.428 172 Q HN 0.339 nan 8.270 nan 0.000 0.437 173 H N 1.024 119.932 119.070 -0.269 0.000 3.277 173 H HA 0.424 4.980 4.556 -0.000 0.000 0.329 173 H C -1.442 173.887 175.328 0.001 0.000 1.034 173 H CA -0.483 55.516 56.048 -0.082 0.000 1.530 173 H CB 1.297 31.021 29.762 -0.062 0.000 1.837 173 H HN 0.311 nan 8.280 nan 0.000 0.493 174 D N 1.559 122.061 120.400 0.169 0.000 2.966 174 D HA 0.148 4.788 4.640 -0.000 0.000 0.222 174 D C -0.323 176.033 176.300 0.094 0.000 1.292 174 D CA -0.412 53.684 54.000 0.159 0.000 0.907 174 D CB 2.458 43.430 40.800 0.287 0.000 1.621 174 D HN 0.239 nan 8.370 nan 0.000 0.557 175 S N 0.521 116.234 115.700 0.021 0.000 2.565 175 S HA 0.442 4.911 4.470 -0.000 0.000 0.276 175 S C 0.093 174.634 174.600 -0.099 0.000 1.326 175 S CA -0.470 57.713 58.200 -0.027 0.000 1.045 175 S CB 1.172 64.353 63.200 -0.032 0.000 0.918 175 S HN 0.198 nan 8.310 nan 0.000 0.505 176 V N 4.262 124.116 119.914 -0.099 0.000 2.483 176 V HA 0.407 4.527 4.120 -0.000 0.000 0.297 176 V C -0.132 175.898 176.094 -0.107 0.000 1.027 176 V CA -0.688 61.530 62.300 -0.137 0.000 0.855 176 V CB 1.658 33.432 31.823 -0.082 0.000 0.995 176 V HN 0.744 nan 8.190 nan 0.000 0.424 177 R N 4.448 124.886 120.500 -0.104 0.000 2.346 177 R HA 0.448 4.788 4.340 -0.000 0.000 0.309 177 R C 0.792 177.060 176.300 -0.053 0.000 1.119 177 R CA -0.361 55.701 56.100 -0.064 0.000 1.112 177 R CB 0.839 31.112 30.300 -0.044 0.000 1.132 177 R HN 0.693 nan 8.270 nan 0.000 0.538 178 L N 0.901 122.083 121.223 -0.068 0.000 2.056 178 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 178 L C 0.143 176.959 176.870 -0.090 0.000 1.078 178 L CA 0.779 55.567 54.840 -0.086 0.000 0.749 178 L CB -0.137 41.846 42.059 -0.128 0.000 0.901 178 L HN 0.638 nan 8.230 nan 0.000 0.433 179 D N 0.759 121.077 120.400 -0.136 0.000 2.956 179 D HA -0.140 4.500 4.640 -0.000 0.000 0.206 179 D C -2.069 174.105 176.300 -0.210 0.000 1.269 179 D CA 0.356 54.217 54.000 -0.231 0.000 0.694 179 D CB -0.618 40.179 40.800 -0.005 0.000 0.910 179 D HN 0.299 nan 8.370 nan 0.000 0.389 180 P HA 0.237 nan 4.420 nan 0.000 0.279 180 P C -0.376 176.833 177.300 -0.152 0.000 1.252 180 P CA -0.580 62.451 63.100 -0.114 0.000 0.811 180 P CB 0.789 32.404 31.700 -0.142 0.000 1.035 181 W N 0.821 122.207 121.300 0.144 0.000 2.478 181 W HA 0.434 5.094 4.660 -0.000 0.000 0.318 181 W C -0.694 175.847 176.519 0.037 0.000 1.062 181 W CA -0.233 57.201 57.345 0.148 0.000 1.210 181 W CB 1.741 31.332 29.460 0.219 0.000 1.325 181 W HN 0.012 nan 8.180 nan 0.000 0.496 182 V N 4.902 124.868 119.914 0.086 0.000 2.487 182 V HA 0.451 4.570 4.120 -0.000 0.000 0.298 182 V C -0.784 175.291 176.094 -0.030 0.000 1.028 182 V CA -1.037 61.303 62.300 0.068 0.000 0.860 182 V CB 0.796 32.568 31.823 -0.085 0.000 0.991 182 V HN 0.207 nan 8.190 nan 0.000 0.427 183 F N 4.477 124.584 119.950 0.261 0.000 2.458 183 F HA 0.732 5.259 4.527 -0.001 0.000 0.336 183 F C 0.081 176.029 175.800 0.245 0.000 1.114 183 F CA -0.755 57.413 58.000 0.280 0.000 0.987 183 F CB 1.846 40.983 39.000 0.229 0.000 1.130 183 F HN 0.350 nan 8.300 nan 0.000 0.458 184 M N 5.145 125.005 119.600 0.433 0.000 2.151 184 M HA 0.433 4.913 4.480 -0.000 0.000 0.290 184 M C -2.083 174.449 176.300 0.387 0.000 0.965 184 M CA -0.663 54.850 55.300 0.355 0.000 0.930 184 M CB 1.362 34.133 32.600 0.286 0.000 1.560 184 M HN 0.584 nan 8.290 nan 0.000 0.438 185 F N 5.378 125.449 119.950 0.202 0.000 2.427 185 F HA 0.786 5.313 4.527 -0.000 0.000 0.346 185 F C -0.644 175.242 175.800 0.144 0.000 1.120 185 F CA 0.000 58.100 58.000 0.167 0.000 1.033 185 F CB 1.123 40.203 39.000 0.133 0.000 1.126 185 F HN 0.662 nan 8.300 nan 0.000 0.462 186 S N 4.352 119.744 115.700 -0.513 0.000 2.636 186 S HA 0.925 5.395 4.470 -0.000 0.000 0.268 186 S C -1.489 172.917 174.600 -0.323 0.000 1.159 186 S CA -0.544 57.436 58.200 -0.367 0.000 0.815 186 S CB 0.992 64.151 63.200 -0.068 0.000 1.130 186 S HN 1.213 nan 8.310 nan 0.000 0.471 187 A N -0.289 122.439 122.820 -0.152 0.000 2.384 187 A HA 1.020 5.340 4.320 -0.000 0.000 0.312 187 A C 0.162 177.780 177.584 0.056 0.000 1.113 187 A CA -0.513 51.505 52.037 -0.032 0.000 0.779 187 A CB 1.261 20.271 19.000 0.018 0.000 1.307 187 A HN 1.941 nan 8.150 nan 0.000 0.436 188 G N -1.179 107.685 108.800 0.106 0.000 2.660 188 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 188 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 188 G C -1.997 172.908 174.900 0.009 0.000 1.369 188 G CA -0.352 44.794 45.100 0.076 0.000 0.912 188 G HN 0.857 nan 8.290 nan 0.000 0.479 189 Y N 0.967 121.113 120.300 -0.257 0.000 2.429 189 Y HA 0.694 5.244 4.550 0.000 0.000 0.342 189 Y C 0.263 175.860 175.900 -0.505 0.000 1.004 189 Y CA -1.054 56.650 58.100 -0.661 0.000 1.075 189 Y CB 1.556 39.533 38.460 -0.804 0.000 1.214 189 Y HN 0.436 nan 8.280 nan 0.000 0.455 190 R N 5.107 124.829 120.500 -1.295 0.000 2.460 190 R HA 0.419 4.759 4.340 -0.000 0.000 0.303 190 R C -1.860 173.934 176.300 -0.844 0.000 0.968 190 R CA -0.760 54.863 56.100 -0.794 0.000 0.889 190 R CB 1.287 31.194 30.300 -0.655 0.000 1.123 190 R HN 0.555 nan 8.270 nan 0.000 0.455 191 F N 2.379 122.158 119.950 -0.284 0.000 2.366 191 F HA 0.304 4.831 4.527 -0.001 0.000 0.366 191 F C 0.441 176.187 175.800 -0.089 0.000 1.096 191 F CA -0.780 57.193 58.000 -0.045 0.000 1.060 191 F CB 0.658 39.768 39.000 0.183 0.000 1.282 191 F HN 0.469 nan 8.300 nan 0.000 0.450 192 H N 0.000 119.122 119.070 0.087 0.000 2.539 192 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 192 H CA 0.000 56.084 56.048 0.060 0.000 1.023 192 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496