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_A 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 0.000 176.524 176.600 -0.126 0.000 1.382 2 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 2 E CB 0.000 29.581 29.700 -0.199 0.000 0.812 3 A N 1.057 123.821 122.820 -0.094 0.000 2.567 3 A HA 0.366 4.685 4.320 -0.001 0.000 0.240 3 A C 1.467 179.002 177.584 -0.082 0.000 1.053 3 A CA 1.623 53.604 52.037 -0.094 0.000 0.755 3 A CB -0.407 18.575 19.000 -0.030 0.000 0.978 3 A HN 0.610 nan 8.150 nan 0.000 0.507 4 G N 1.082 109.782 108.800 -0.165 0.000 2.241 4 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.244 4 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.244 4 G C 0.338 175.200 174.900 -0.063 0.000 0.998 4 G CA 0.488 45.579 45.100 -0.015 0.000 0.621 4 G HN 1.103 nan 8.290 nan 0.000 0.519 5 E N -0.317 119.771 120.200 -0.187 0.000 2.408 5 E HA 0.518 4.868 4.350 -0.001 0.000 0.259 5 E C -0.984 175.597 176.600 -0.030 0.000 1.110 5 E CA -0.576 55.737 56.400 -0.144 0.000 0.929 5 E CB 0.315 29.861 29.700 -0.257 0.000 0.971 5 E HN 0.409 nan 8.360 nan 0.000 0.438 6 F N 5.042 124.967 119.950 -0.042 0.000 2.585 6 F HA 0.391 4.918 4.527 -0.001 0.000 0.319 6 F C -1.802 174.099 175.800 0.169 0.000 1.165 6 F CA -0.881 57.144 58.000 0.040 0.000 0.949 6 F CB 0.728 39.784 39.000 0.094 0.000 1.218 6 F HN 0.393 nan 8.300 nan 0.000 0.453 7 F N 4.234 123.746 119.950 -0.730 0.000 2.593 7 F HA 0.900 5.426 4.527 -0.001 0.000 0.320 7 F C -1.440 173.949 175.800 -0.686 0.000 1.060 7 F CA -1.406 56.251 58.000 -0.572 0.000 0.940 7 F CB 1.893 40.646 39.000 -0.411 0.000 1.268 7 F HN 0.290 nan 8.300 nan 0.000 0.475 8 M N 2.345 121.822 119.600 -0.205 0.000 2.464 8 M HA 0.551 5.031 4.480 -0.001 0.000 0.308 8 M C -0.995 175.260 176.300 -0.075 0.000 1.127 8 M CA -0.618 54.507 55.300 -0.291 0.000 0.913 8 M CB 2.955 35.378 32.600 -0.295 0.000 1.689 8 M HN 0.655 nan 8.290 nan 0.000 0.445 9 R N 1.249 121.691 120.500 -0.098 0.000 2.637 9 R HA 0.891 5.231 4.340 -0.001 0.000 0.291 9 R C -1.135 175.136 176.300 -0.049 0.000 0.963 9 R CA -0.843 55.255 56.100 -0.003 0.000 0.901 9 R CB 2.189 32.536 30.300 0.080 0.000 1.160 9 R HN 0.800 nan 8.270 nan 0.000 0.457 10 A N 1.075 123.885 122.820 -0.017 0.000 2.414 10 A HA 0.907 5.227 4.320 -0.001 0.000 0.306 10 A C -0.493 177.085 177.584 -0.010 0.000 1.054 10 A CA -0.400 51.626 52.037 -0.019 0.000 0.724 10 A CB 2.117 21.111 19.000 -0.010 0.000 1.267 10 A HN 0.840 nan 8.150 nan 0.000 0.418 11 G N -0.222 108.581 108.800 0.005 0.000 2.325 11 G HA2 0.589 4.548 3.960 -0.001 0.000 0.295 11 G HA3 0.589 4.548 3.960 -0.001 0.000 0.295 11 G C -0.484 174.453 174.900 0.061 0.000 1.274 11 G CA 0.179 45.289 45.100 0.017 0.000 0.857 11 G HN 1.756 nan 8.290 nan 0.000 0.499 12 S N -1.022 114.752 115.700 0.123 0.000 2.585 12 S HA 0.782 5.251 4.470 -0.001 0.000 0.277 12 S C 0.007 174.705 174.600 0.163 0.000 1.241 12 S CA 0.266 58.542 58.200 0.127 0.000 1.041 12 S CB 1.801 65.096 63.200 0.157 0.000 0.987 12 S HN 2.126 nan 8.310 nan 0.000 0.512 13 A N 2.531 125.441 122.820 0.151 0.000 2.409 13 A HA 0.623 4.943 4.320 -0.001 0.000 0.300 13 A C -0.062 177.720 177.584 0.331 0.000 1.273 13 A CA -0.722 51.446 52.037 0.218 0.000 0.774 13 A CB 0.483 19.604 19.000 0.201 0.000 1.144 13 A HN 0.762 nan 8.150 nan 0.000 0.472 14 T N 1.809 116.561 114.554 0.329 0.000 2.806 14 T HA 0.461 4.810 4.350 -0.001 0.000 0.290 14 T C -0.127 174.796 174.700 0.371 0.000 0.966 14 T CA -0.169 62.141 62.100 0.351 0.000 1.060 14 T CB 1.242 70.273 68.868 0.271 0.000 0.927 14 T HN 0.363 nan 8.240 nan 0.000 0.485 15 V N 5.259 125.370 119.914 0.329 0.000 2.347 15 V HA 0.409 4.529 4.120 -0.001 0.000 0.280 15 V C 0.235 176.496 176.094 0.279 0.000 1.021 15 V CA -0.713 61.704 62.300 0.196 0.000 0.847 15 V CB 1.098 32.875 31.823 -0.078 0.000 0.990 15 V HN 0.729 nan 8.190 nan 0.000 0.444 16 R N 6.470 127.157 120.500 0.311 0.000 2.335 16 R HA 0.348 4.687 4.340 -0.001 0.000 0.302 16 R C -2.585 173.870 176.300 0.259 0.000 1.147 16 R CA -1.640 54.642 56.100 0.304 0.000 1.111 16 R CB 1.646 32.181 30.300 0.390 0.000 1.122 16 R HN 0.480 nan 8.270 nan 0.000 0.557 17 P HA -0.032 nan 4.420 nan 0.000 0.272 17 P C -0.449 176.947 177.300 0.160 0.000 1.248 17 P CA -0.012 63.134 63.100 0.076 0.000 0.799 17 P CB 0.668 32.348 31.700 -0.032 0.000 0.997 18 T N 1.336 115.972 114.554 0.137 0.000 2.809 18 T HA 0.121 4.471 4.350 -0.001 0.000 0.296 18 T C -0.609 174.154 174.700 0.106 0.000 1.015 18 T CA -0.475 61.731 62.100 0.177 0.000 0.954 18 T CB 0.054 69.066 68.868 0.240 0.000 0.950 18 T HN 0.333 nan 8.240 nan 0.000 0.450 19 E N 1.853 122.113 120.200 0.100 0.000 0.885 19 E HA -0.157 4.193 4.350 -0.001 0.000 0.251 19 E C 0.923 177.543 176.600 0.032 0.000 0.717 19 E CA 0.496 56.937 56.400 0.069 0.000 0.816 19 E CB -1.292 28.445 29.700 0.062 0.000 0.900 19 E HN 0.833 nan 8.360 nan 0.000 0.281 30 G N -1.099 107.756 108.800 0.092 0.000 2.620 30 G HA2 0.406 4.365 3.960 -0.001 0.000 0.180 30 G HA3 0.406 4.365 3.960 -0.001 0.000 0.180 30 G C 0.490 175.530 174.900 0.232 0.000 1.545 30 G CA 0.995 46.167 45.100 0.121 0.000 0.866 30 G HN 1.896 nan 8.290 nan 0.000 0.432 31 F N 0.284 120.236 119.950 0.004 0.000 2.199 31 F HA -0.100 4.427 4.527 -0.001 0.000 0.520 31 F C -0.097 175.703 175.800 -0.000 0.000 1.283 31 F CA -0.139 57.859 58.000 -0.003 0.000 1.665 31 F CB -1.142 37.856 39.000 -0.003 0.000 2.649 31 F HN 0.693 nan 8.300 nan 0.000 0.726 32 S N 3.331 119.203 115.700 0.286 0.000 2.600 32 S HA 0.960 5.430 4.470 -0.001 0.000 0.300 32 S C -0.717 173.963 174.600 0.134 0.000 1.087 32 S CA -0.648 57.670 58.200 0.197 0.000 0.965 32 S CB 2.793 66.064 63.200 0.119 0.000 1.089 32 S HN 0.561 nan 8.310 nan 0.000 0.496 33 V N 1.485 121.467 119.914 0.114 0.000 2.555 33 V HA 0.497 4.617 4.120 -0.001 0.000 0.302 33 V C 0.686 176.840 176.094 0.099 0.000 1.038 33 V CA -0.646 61.699 62.300 0.075 0.000 0.887 33 V CB 1.777 33.608 31.823 0.014 0.000 0.991 33 V HN 1.062 nan 8.190 nan 0.000 0.434 34 T N 3.550 118.188 114.554 0.140 0.000 2.856 34 T HA 0.162 4.512 4.350 -0.001 0.000 0.306 34 T C 0.340 175.217 174.700 0.296 0.000 1.062 34 T CA -0.059 62.146 62.100 0.174 0.000 1.083 34 T CB 0.224 69.172 68.868 0.133 0.000 0.984 34 T HN 0.716 nan 8.240 nan 0.000 0.542 35 N N 2.061 120.888 118.700 0.212 0.000 2.408 35 N HA 0.477 5.216 4.740 -0.001 0.000 0.260 35 N C -0.599 175.028 175.510 0.195 0.000 1.242 35 N CA -0.368 52.825 53.050 0.238 0.000 0.959 35 N CB 0.574 39.153 38.487 0.154 0.000 1.201 35 N HN 0.624 nan 8.380 nan 0.000 0.511 36 N N -1.574 117.252 118.700 0.210 0.000 2.647 36 N HA 0.320 5.059 4.740 -0.001 0.000 0.259 36 N C -2.021 173.636 175.510 0.245 0.000 1.098 36 N CA -0.339 52.773 53.050 0.104 0.000 0.984 36 N CB 1.149 39.526 38.487 -0.183 0.000 1.683 36 N HN 0.276 nan 8.380 nan 0.000 0.501 37 T N 2.263 116.875 114.554 0.096 0.000 2.855 37 T HA 0.614 4.963 4.350 -0.001 0.000 0.281 37 T C -0.869 173.730 174.700 -0.169 0.000 1.007 37 T CA -0.569 61.577 62.100 0.077 0.000 1.009 37 T CB 1.437 70.341 68.868 0.060 0.000 0.983 37 T HN 0.308 nan 8.240 nan 0.000 0.455 38 Q N 0.936 120.562 119.800 -0.289 0.000 2.615 38 Q HA 0.427 4.767 4.340 -0.001 0.000 0.298 38 Q C -1.022 174.840 176.000 -0.230 0.000 1.023 38 Q CA -0.888 54.629 55.803 -0.478 0.000 0.768 38 Q CB 2.168 30.183 28.738 -1.205 0.000 1.500 38 Q HN 0.530 nan 8.270 nan 0.000 0.441 39 L N 1.504 122.607 121.223 -0.200 0.000 2.369 39 L HA 0.427 4.767 4.340 -0.001 0.000 0.279 39 L C -0.110 176.720 176.870 -0.067 0.000 1.108 39 L CA 0.163 54.950 54.840 -0.089 0.000 0.852 39 L CB 0.194 42.212 42.059 -0.069 0.000 1.169 39 L HN 0.670 nan 8.230 nan 0.000 0.452 40 G N 6.375 115.169 108.800 -0.010 0.000 2.372 40 G HA2 0.583 4.542 3.960 -0.001 0.000 0.323 40 G HA3 0.583 4.542 3.960 -0.001 0.000 0.323 40 G C -1.077 173.835 174.900 0.021 0.000 1.152 40 G CA -0.541 44.571 45.100 0.021 0.000 0.906 40 G HN 0.569 nan 8.290 nan 0.000 0.460 41 L N 1.706 122.951 121.223 0.036 0.000 2.365 41 L HA 0.705 5.044 4.340 -0.001 0.000 0.273 41 L C 0.200 177.083 176.870 0.022 0.000 1.000 41 L CA -0.852 53.971 54.840 -0.028 0.000 0.819 41 L CB 2.828 44.864 42.059 -0.038 0.000 1.284 41 L HN 0.709 nan 8.230 nan 0.000 0.418 42 T N -1.081 113.407 114.554 -0.109 0.000 2.893 42 T HA 0.701 5.051 4.350 -0.001 0.000 0.293 42 T C -0.966 173.615 174.700 -0.198 0.000 1.027 42 T CA -0.553 61.587 62.100 0.066 0.000 0.988 42 T CB 1.385 70.363 68.868 0.183 0.000 1.043 42 T HN 0.135 nan 8.240 nan 0.000 0.461 43 F N 1.123 121.066 119.950 -0.012 0.000 2.460 43 F HA 0.611 5.138 4.527 -0.001 0.000 0.341 43 F C 0.506 176.224 175.800 -0.137 0.000 1.130 43 F CA -0.771 57.182 58.000 -0.079 0.000 0.962 43 F CB 2.080 41.191 39.000 0.184 0.000 1.171 43 F HN 0.616 nan 8.300 nan 0.000 0.436 44 T N 2.563 116.873 114.554 -0.407 0.000 2.863 44 T HA 0.391 4.741 4.350 -0.001 0.000 0.285 44 T C -1.820 172.724 174.700 -0.259 0.000 1.009 44 T CA -0.652 61.183 62.100 -0.442 0.000 0.989 44 T CB 1.445 69.725 68.868 -0.979 0.000 1.004 44 T HN 0.416 nan 8.240 nan 0.000 0.455 45 Y N 3.308 123.586 120.300 -0.036 0.000 2.331 45 Y HA 0.502 5.052 4.550 -0.001 0.000 0.334 45 Y C -0.619 175.319 175.900 0.063 0.000 0.960 45 Y CA -1.473 56.688 58.100 0.102 0.000 1.130 45 Y CB 1.068 39.606 38.460 0.130 0.000 1.164 45 Y HN 0.410 nan 8.280 nan 0.000 0.458 46 M N 6.516 125.684 119.600 -0.720 0.000 2.341 46 M HA 0.221 4.701 4.480 -0.001 0.000 0.336 46 M C 1.083 177.092 176.300 -0.485 0.000 1.489 46 M CA 0.198 55.235 55.300 -0.439 0.000 1.278 46 M CB 0.147 32.554 32.600 -0.321 0.000 1.657 46 M HN 0.977 nan 8.290 nan 0.000 0.455 47 A N 4.026 126.798 122.820 -0.080 0.000 1.851 47 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 47 A C 0.983 178.588 177.584 0.035 0.000 1.195 47 A CA 2.086 54.187 52.037 0.107 0.000 0.622 47 A CB -0.245 18.846 19.000 0.152 0.000 0.831 47 A HN 0.745 nan 8.150 nan 0.000 0.444 48 T N -4.635 109.918 114.554 -0.002 0.000 3.755 48 T HA 0.456 4.805 4.350 -0.001 0.000 0.327 48 T C -0.609 174.054 174.700 -0.061 0.000 0.801 48 T CA 0.094 62.187 62.100 -0.012 0.000 1.026 48 T CB 0.823 69.714 68.868 0.039 0.000 1.040 48 T HN 0.225 nan 8.240 nan 0.000 0.470 49 D N 2.245 122.586 120.400 -0.099 0.000 3.004 49 D HA -0.244 4.395 4.640 -0.001 0.000 0.205 49 D C 1.099 177.263 176.300 -0.226 0.000 1.186 49 D CA 2.332 56.248 54.000 -0.140 0.000 0.879 49 D CB -0.337 40.407 40.800 -0.093 0.000 1.010 49 D HN 0.803 nan 8.370 nan 0.000 0.367 50 N N -1.674 116.861 118.700 -0.274 0.000 2.065 50 N HA 0.088 4.828 4.740 -0.001 0.000 0.266 50 N C 0.209 175.507 175.510 -0.354 0.000 1.109 50 N CA -0.188 52.495 53.050 -0.610 0.000 0.763 50 N CB 0.908 38.546 38.487 -1.415 0.000 1.660 50 N HN 0.095 nan 8.380 nan 0.000 0.603 51 I N 1.966 122.472 120.570 -0.107 0.000 2.342 51 I HA 0.453 4.623 4.170 -0.001 0.000 0.291 51 I C 0.395 176.572 176.117 0.099 0.000 1.010 51 I CA -0.262 61.084 61.300 0.077 0.000 1.308 51 I CB 1.515 39.610 38.000 0.157 0.000 1.400 51 I HN -0.003 nan 8.210 nan 0.000 0.488 52 G N 4.829 113.714 108.800 0.140 0.000 2.660 52 G HA2 0.627 4.586 3.960 -0.001 0.000 0.294 52 G HA3 0.627 4.586 3.960 -0.001 0.000 0.294 52 G C -1.533 173.450 174.900 0.139 0.000 1.369 52 G CA -0.447 44.752 45.100 0.164 0.000 0.912 52 G HN 0.280 nan 8.290 nan 0.000 0.479 53 V N 0.836 120.847 119.914 0.161 0.000 2.370 53 V HA 0.500 4.620 4.120 -0.001 0.000 0.283 53 V C -0.018 176.152 176.094 0.128 0.000 1.023 53 V CA -0.566 61.820 62.300 0.145 0.000 0.857 53 V CB 1.245 33.169 31.823 0.169 0.000 0.985 53 V HN 0.830 nan 8.190 nan 0.000 0.443 54 E N 4.364 124.631 120.200 0.111 0.000 2.212 54 E HA 0.584 4.933 4.350 -0.001 0.000 0.268 54 E C -1.622 175.102 176.600 0.207 0.000 0.902 54 E CA -0.694 55.787 56.400 0.135 0.000 0.779 54 E CB 1.968 31.738 29.700 0.116 0.000 1.172 54 E HN 0.569 nan 8.360 nan 0.000 0.409 55 L N 6.143 127.523 121.223 0.261 0.000 2.356 55 L HA 0.449 4.789 4.340 -0.001 0.000 0.277 55 L C -1.714 175.372 176.870 0.358 0.000 0.996 55 L CA -0.901 54.093 54.840 0.257 0.000 0.822 55 L CB 1.414 43.550 42.059 0.127 0.000 1.256 55 L HN 0.608 nan 8.230 nan 0.000 0.413 56 L N 5.474 126.879 121.223 0.302 0.000 2.282 56 L HA 0.831 5.171 4.340 -0.001 0.000 0.288 56 L C -0.503 176.446 176.870 0.132 0.000 1.033 56 L CA 0.127 55.086 54.840 0.198 0.000 0.807 56 L CB 1.392 43.401 42.059 -0.085 0.000 1.209 56 L HN 0.741 nan 8.230 nan 0.000 0.423 57 A N 3.909 126.837 122.820 0.179 0.000 2.479 57 A HA 1.056 5.376 4.320 -0.001 0.000 0.296 57 A C -1.146 176.510 177.584 0.119 0.000 1.121 57 A CA -0.034 52.095 52.037 0.154 0.000 0.743 57 A CB 1.664 20.805 19.000 0.235 0.000 1.323 57 A HN 1.408 nan 8.150 nan 0.000 0.415 58 A N -0.537 122.339 122.820 0.094 0.000 2.586 58 A HA 0.770 5.090 4.320 -0.001 0.000 0.290 58 A C -0.204 177.363 177.584 -0.028 0.000 1.086 58 A CA -0.227 51.831 52.037 0.035 0.000 0.665 58 A CB 0.268 19.331 19.000 0.106 0.000 1.279 58 A HN 1.062 nan 8.150 nan 0.000 0.423 59 T N 2.916 117.384 114.554 -0.142 0.000 2.868 59 T HA 0.500 4.850 4.350 -0.001 0.000 0.292 59 T C -2.411 172.168 174.700 -0.203 0.000 1.028 59 T CA -0.504 61.510 62.100 -0.143 0.000 1.059 59 T CB 0.407 69.170 68.868 -0.175 0.000 0.991 59 T HN 0.552 nan 8.240 nan 0.000 0.531 60 P HA 0.156 nan 4.420 nan 0.000 0.267 60 P C -0.857 176.321 177.300 -0.204 0.000 1.205 60 P CA -0.192 62.902 63.100 -0.010 0.000 0.765 60 P CB 0.166 32.011 31.700 0.241 0.000 0.828 61 F N 2.772 122.506 119.950 -0.360 0.000 2.427 61 F HA 0.305 4.832 4.527 -0.001 0.000 0.352 61 F C 1.694 177.203 175.800 -0.485 0.000 1.100 61 F CA 0.055 57.747 58.000 -0.514 0.000 1.191 61 F CB 0.850 39.325 39.000 -0.876 0.000 1.128 61 F HN 0.213 nan 8.300 nan 0.000 0.533 62 R N 3.997 124.298 120.500 -0.331 0.000 2.343 62 R HA 0.374 4.714 4.340 -0.001 0.000 0.320 62 R C -1.309 174.694 176.300 -0.494 0.000 0.956 62 R CA -0.489 55.339 56.100 -0.453 0.000 0.836 62 R CB 0.554 30.694 30.300 -0.267 0.000 1.151 62 R HN 0.675 nan 8.270 nan 0.000 0.450 63 H N 2.811 121.763 119.070 -0.196 0.000 2.747 63 H HA 0.410 4.966 4.556 -0.001 0.000 0.371 63 H C -0.672 174.593 175.328 -0.106 0.000 1.161 63 H CA -0.841 55.163 56.048 -0.073 0.000 1.167 63 H CB 2.186 31.958 29.762 0.016 0.000 1.732 63 H HN 0.408 nan 8.280 nan 0.000 0.544 64 K N 1.778 122.225 120.400 0.078 0.000 2.259 64 K HA 0.476 4.795 4.320 -0.001 0.000 0.249 64 K C -0.590 176.006 176.600 -0.007 0.000 0.942 64 K CA -0.836 55.452 56.287 0.002 0.000 0.816 64 K CB 2.024 34.523 32.500 -0.001 0.000 1.155 64 K HN 0.292 nan 8.250 nan 0.000 0.428 65 I N 0.952 121.475 120.570 -0.077 0.000 2.569 65 I HA 0.636 4.805 4.170 -0.001 0.000 0.296 65 I C 0.322 176.350 176.117 -0.147 0.000 1.028 65 I CA -0.582 60.630 61.300 -0.147 0.000 1.082 65 I CB 1.210 39.027 38.000 -0.305 0.000 1.264 65 I HN 0.826 nan 8.210 nan 0.000 0.429 66 G N 2.994 111.707 108.800 -0.145 0.000 2.489 66 G HA2 0.519 4.478 3.960 -0.001 0.000 0.291 66 G HA3 0.519 4.478 3.960 -0.001 0.000 0.291 66 G C -1.507 173.363 174.900 -0.051 0.000 1.487 66 G CA -0.460 44.579 45.100 -0.102 0.000 0.795 66 G HN 0.480 nan 8.290 nan 0.000 0.513 67 T N 0.500 115.033 114.554 -0.036 0.000 2.895 67 T HA 0.367 4.717 4.350 -0.001 0.000 0.283 67 T C 1.663 176.375 174.700 0.020 0.000 1.014 67 T CA -0.708 61.397 62.100 0.009 0.000 1.037 67 T CB 1.738 70.604 68.868 -0.003 0.000 1.006 67 T HN 0.723 nan 8.240 nan 0.000 0.468 68 R N 1.045 121.565 120.500 0.034 0.000 2.285 68 R HA 0.067 4.406 4.340 -0.001 0.000 0.213 68 R C 1.706 178.026 176.300 0.034 0.000 1.068 68 R CA 1.007 57.127 56.100 0.034 0.000 1.004 68 R CB -0.477 29.843 30.300 0.035 0.000 0.873 68 R HN 0.569 nan 8.270 nan 0.000 0.467 69 A N 1.474 124.312 122.820 0.030 0.000 1.943 69 A HA -0.056 4.264 4.320 -0.001 0.000 0.213 69 A C 2.130 179.745 177.584 0.051 0.000 1.181 69 A CA 1.277 53.334 52.037 0.034 0.000 0.653 69 A CB -0.214 18.800 19.000 0.024 0.000 0.833 69 A HN 0.543 nan 8.150 nan 0.000 0.451 70 T N -4.466 110.107 114.554 0.031 0.000 3.015 70 T HA 0.460 4.809 4.350 -0.001 0.000 0.250 70 T C 1.217 175.986 174.700 0.115 0.000 1.057 70 T CA 1.176 63.305 62.100 0.048 0.000 1.066 70 T CB -0.120 68.662 68.868 -0.145 0.000 0.959 70 T HN 1.864 nan 8.240 nan 0.000 0.488 71 G N 1.904 110.741 108.800 0.061 0.000 2.681 71 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.220 71 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.220 71 G C -1.214 173.710 174.900 0.041 0.000 1.353 71 G CA -0.470 44.667 45.100 0.063 0.000 0.872 71 G HN 0.486 nan 8.290 nan 0.000 0.557 72 D N 0.079 120.503 120.400 0.040 0.000 2.478 72 D HA 0.304 4.943 4.640 -0.001 0.000 0.234 72 D C 1.373 177.686 176.300 0.022 0.000 1.154 72 D CA 1.377 55.387 54.000 0.017 0.000 0.874 72 D CB 0.817 41.630 40.800 0.021 0.000 1.198 72 D HN 1.099 nan 8.370 nan 0.000 0.455 73 I N -2.126 118.437 120.570 -0.012 0.000 4.620 73 I HA 0.539 4.709 4.170 -0.001 0.000 0.347 73 I C -0.216 175.968 176.117 0.112 0.000 1.302 73 I CA -0.529 60.782 61.300 0.020 0.000 1.277 73 I CB 0.205 38.169 38.000 -0.060 0.000 1.566 73 I HN 0.327 nan 8.210 nan 0.000 0.547 74 A N 0.209 123.021 122.820 -0.012 0.000 2.590 74 A HA 0.742 5.062 4.320 -0.001 0.000 0.296 74 A C -0.670 176.826 177.584 -0.147 0.000 1.050 74 A CA 0.144 52.100 52.037 -0.134 0.000 0.697 74 A CB 0.577 19.305 19.000 -0.453 0.000 1.277 74 A HN 0.392 nan 8.150 nan 0.000 0.411 75 T N -0.172 114.296 114.554 -0.143 0.000 2.887 75 T HA 0.751 5.100 4.350 -0.001 0.000 0.288 75 T C -0.920 173.681 174.700 -0.166 0.000 1.021 75 T CA -0.454 61.567 62.100 -0.133 0.000 1.000 75 T CB 1.291 70.099 68.868 -0.101 0.000 1.034 75 T HN 1.345 nan 8.240 nan 0.000 0.467 76 V N 3.916 123.715 119.914 -0.192 0.000 3.001 76 V HA 0.628 4.748 4.120 -0.001 0.000 0.314 76 V C -0.676 175.184 176.094 -0.390 0.000 1.099 76 V CA -0.888 61.331 62.300 -0.136 0.000 0.989 76 V CB 2.183 34.047 31.823 0.068 0.000 1.040 76 V HN 0.966 nan 8.190 nan 0.000 0.434 77 H N 2.980 121.949 119.070 -0.168 0.000 2.821 77 H HA 0.675 5.231 4.556 -0.001 0.000 0.373 77 H C -1.138 173.750 175.328 -0.733 0.000 1.165 77 H CA -0.402 55.343 56.048 -0.505 0.000 1.154 77 H CB 2.462 31.729 29.762 -0.825 0.000 1.765 77 H HN 0.957 nan 8.280 nan 0.000 0.549 78 H N 0.349 119.065 119.070 -0.591 0.000 3.068 78 H HA 0.323 4.879 4.556 -0.001 0.000 0.342 78 H C -1.922 173.333 175.328 -0.121 0.000 1.284 78 H CA -0.787 54.916 56.048 -0.576 0.000 1.181 78 H CB 1.123 30.294 29.762 -0.984 0.000 1.898 78 H HN 0.404 nan 8.280 nan 0.000 0.540 79 L N 3.166 124.459 121.223 0.117 0.000 2.325 79 L HA 0.362 4.701 4.340 -0.001 0.000 0.281 79 L C -2.249 174.613 176.870 -0.013 0.000 1.004 79 L CA -1.684 53.228 54.840 0.120 0.000 0.823 79 L CB 2.721 44.855 42.059 0.125 0.000 1.236 79 L HN 0.501 nan 8.230 nan 0.000 0.415 80 P HA 0.229 nan 4.420 nan 0.000 0.253 80 P C -2.548 174.684 177.300 -0.113 0.000 1.863 80 P CA -1.519 61.508 63.100 -0.122 0.000 1.145 80 P CB 0.137 31.750 31.700 -0.144 0.000 1.666 81 P HA -0.052 nan 4.420 nan 0.000 0.263 81 P C -0.434 176.875 177.300 0.014 0.000 1.168 81 P CA 1.257 64.355 63.100 -0.005 0.000 0.759 81 P CB 0.395 32.115 31.700 0.032 0.000 0.782 82 T N 3.592 118.197 114.554 0.085 0.000 2.952 82 T HA 0.458 4.807 4.350 -0.001 0.000 0.305 82 T C -0.376 174.474 174.700 0.249 0.000 1.064 82 T CA -0.550 61.660 62.100 0.184 0.000 1.008 82 T CB 1.345 70.403 68.868 0.317 0.000 1.078 82 T HN 0.298 nan 8.240 nan 0.000 0.459 83 L N 4.028 125.375 121.223 0.207 0.000 2.317 83 L HA 0.733 5.072 4.340 -0.001 0.000 0.281 83 L C -0.946 176.021 176.870 0.161 0.000 1.024 83 L CA -0.737 54.209 54.840 0.177 0.000 0.810 83 L CB 1.085 43.226 42.059 0.135 0.000 1.240 83 L HN 0.537 nan 8.230 nan 0.000 0.427 84 M N 3.668 123.348 119.600 0.132 0.000 2.433 84 M HA 0.435 4.914 4.480 -0.001 0.000 0.290 84 M C -0.844 175.487 176.300 0.052 0.000 1.173 84 M CA -0.484 54.856 55.300 0.067 0.000 0.905 84 M CB 2.094 34.683 32.600 -0.018 0.000 1.692 84 M HN 0.569 nan 8.290 nan 0.000 0.462 85 A N 2.765 125.609 122.820 0.040 0.000 2.274 85 A HA 0.685 5.005 4.320 -0.001 0.000 0.309 85 A C -0.599 176.999 177.584 0.023 0.000 1.226 85 A CA -0.388 51.679 52.037 0.050 0.000 0.853 85 A CB 0.663 19.698 19.000 0.058 0.000 1.146 85 A HN 0.822 nan 8.150 nan 0.000 0.518 86 Q N 1.609 121.416 119.800 0.010 0.000 2.399 86 Q HA 0.450 4.789 4.340 -0.001 0.000 0.276 86 Q C -1.286 174.691 176.000 -0.039 0.000 1.098 86 Q CA -0.572 55.183 55.803 -0.079 0.000 0.827 86 Q CB 2.656 31.203 28.738 -0.317 0.000 1.386 86 Q HN 0.843 nan 8.270 nan 0.000 0.443 87 W N 2.738 123.879 121.300 -0.264 0.000 2.424 87 W HA 0.392 5.052 4.660 -0.001 0.000 0.318 87 W C -1.947 174.367 176.519 -0.342 0.000 1.016 87 W CA -0.636 56.547 57.345 -0.269 0.000 1.268 87 W CB 0.815 30.083 29.460 -0.319 0.000 1.297 87 W HN 0.726 nan 8.180 nan 0.000 0.428 88 Y N 6.064 125.845 120.300 -0.864 0.000 2.404 88 Y HA 0.214 4.763 4.550 -0.001 0.000 0.344 88 Y C 0.322 175.843 175.900 -0.633 0.000 0.970 88 Y CA -0.368 57.449 58.100 -0.471 0.000 1.180 88 Y CB 0.297 38.571 38.460 -0.309 0.000 1.138 88 Y HN 0.114 nan 8.280 nan 0.000 0.510 89 F N 1.913 121.847 119.950 -0.027 0.000 2.545 89 F HA 0.372 4.899 4.527 -0.001 0.000 0.348 89 F C 1.242 177.098 175.800 0.093 0.000 1.163 89 F CA 0.784 58.860 58.000 0.127 0.000 1.331 89 F CB -0.020 39.127 39.000 0.246 0.000 1.138 89 F HN 0.721 nan 8.300 nan 0.000 0.602 90 G N 1.445 110.420 108.800 0.291 0.000 2.796 90 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.571 90 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.571 90 G C -1.317 173.627 174.900 0.073 0.000 1.370 90 G CA -0.467 44.741 45.100 0.181 0.000 0.856 90 G HN 0.929 nan 8.290 nan 0.000 0.538 91 D N -0.162 120.268 120.400 0.052 0.000 2.440 91 D HA 0.620 5.260 4.640 -0.001 0.000 0.258 91 D C 1.569 177.851 176.300 -0.030 0.000 1.092 91 D CA 0.045 54.047 54.000 0.003 0.000 1.016 91 D CB 1.449 42.261 40.800 0.020 0.000 1.141 91 D HN 1.183 nan 8.370 nan 0.000 0.552 92 A N 0.727 123.513 122.820 -0.057 0.000 1.927 92 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 92 A C 2.202 179.749 177.584 -0.062 0.000 1.185 92 A CA 2.622 54.610 52.037 -0.082 0.000 0.639 92 A CB -1.023 17.934 19.000 -0.071 0.000 0.820 92 A HN 0.583 nan 8.150 nan 0.000 0.451 93 S N 0.333 116.014 115.700 -0.031 0.000 2.419 93 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 93 S C 1.227 175.828 174.600 0.001 0.000 1.016 93 S CA 1.043 59.232 58.200 -0.018 0.000 0.974 93 S CB -0.896 62.303 63.200 -0.002 0.000 0.786 93 S HN 0.871 nan 8.310 nan 0.000 0.492 94 S N 0.667 116.380 115.700 0.021 0.000 2.560 94 S HA 0.213 4.683 4.470 -0.001 0.000 0.284 94 S C 0.395 175.030 174.600 0.057 0.000 1.327 94 S CA -0.426 57.815 58.200 0.069 0.000 1.055 94 S CB 0.743 64.008 63.200 0.108 0.000 0.868 94 S HN 0.456 nan 8.310 nan 0.000 0.506 95 K N 0.345 120.820 120.400 0.125 0.000 2.358 95 K HA 0.230 4.550 4.320 -0.001 0.000 0.200 95 K C -0.782 175.970 176.600 0.253 0.000 1.030 95 K CA 0.180 56.528 56.287 0.101 0.000 1.097 95 K CB 0.243 32.814 32.500 0.119 0.000 0.862 95 K HN 0.645 nan 8.250 nan 0.000 0.534 96 F N 2.096 122.158 119.950 0.186 0.000 2.564 96 F HA 0.287 4.814 4.527 -0.001 0.000 0.368 96 F C -0.744 175.163 175.800 0.178 0.000 1.127 96 F CA -0.753 57.386 58.000 0.231 0.000 1.170 96 F CB 0.643 39.749 39.000 0.176 0.000 1.397 96 F HN -0.316 nan 8.300 nan 0.000 0.493 97 R N 4.999 125.644 120.500 0.242 0.000 2.346 97 R HA 0.336 4.676 4.340 -0.001 0.000 0.309 97 R C -2.658 173.915 176.300 0.456 0.000 1.119 97 R CA -1.670 54.619 56.100 0.316 0.000 1.112 97 R CB 0.709 31.127 30.300 0.196 0.000 1.132 97 R HN 0.269 nan 8.270 nan 0.000 0.538 98 P HA 0.056 nan 4.420 nan 0.000 0.272 98 P C -1.286 176.384 177.300 0.615 0.000 1.240 98 P CA -0.089 63.232 63.100 0.369 0.000 0.791 98 P CB 0.445 32.236 31.700 0.152 0.000 0.978 99 Y N -2.761 117.736 120.300 0.329 0.000 2.656 99 Y HA 0.724 5.273 4.550 -0.001 0.000 0.334 99 Y C -1.844 174.179 175.900 0.206 0.000 1.179 99 Y CA -1.382 56.879 58.100 0.268 0.000 1.050 99 Y CB 0.489 38.772 38.460 -0.294 0.000 1.308 99 Y HN 0.052 nan 8.280 nan 0.000 0.456 100 V N 1.238 121.340 119.914 0.314 0.000 2.735 100 V HA 0.968 5.088 4.120 -0.001 0.000 0.310 100 V C -0.109 176.041 176.094 0.093 0.000 1.061 100 V CA -0.189 62.210 62.300 0.165 0.000 0.913 100 V CB 1.725 33.700 31.823 0.253 0.000 1.005 100 V HN 1.243 nan 8.190 nan 0.000 0.428 101 G N 1.662 110.460 108.800 -0.004 0.000 2.706 101 G HA2 0.816 4.776 3.960 -0.001 0.000 0.297 101 G HA3 0.816 4.776 3.960 -0.001 0.000 0.297 101 G C -1.314 173.545 174.900 -0.068 0.000 1.403 101 G CA -0.145 44.927 45.100 -0.046 0.000 0.954 101 G HN 1.128 nan 8.290 nan 0.000 0.500 102 A N -0.175 122.627 122.820 -0.030 0.000 2.435 102 A HA 1.058 5.377 4.320 -0.001 0.000 0.304 102 A C 0.204 177.795 177.584 0.011 0.000 1.064 102 A CA -0.034 51.998 52.037 -0.009 0.000 0.727 102 A CB 2.039 21.046 19.000 0.011 0.000 1.284 102 A HN 2.264 nan 8.150 nan 0.000 0.415 103 G N -0.097 108.724 108.800 0.035 0.000 2.428 103 G HA2 0.568 4.528 3.960 -0.001 0.000 0.304 103 G HA3 0.568 4.528 3.960 -0.001 0.000 0.304 103 G C -1.235 173.723 174.900 0.097 0.000 1.303 103 G CA -0.003 45.140 45.100 0.071 0.000 0.825 103 G HN 1.505 nan 8.290 nan 0.000 0.484 104 I N -0.531 120.117 120.570 0.131 0.000 2.493 104 I HA 0.612 4.781 4.170 -0.001 0.000 0.298 104 I C -0.855 175.360 176.117 0.163 0.000 0.998 104 I CA -1.134 60.264 61.300 0.163 0.000 1.137 104 I CB 1.553 39.685 38.000 0.220 0.000 1.310 104 I HN 0.560 nan 8.210 nan 0.000 0.445 105 N N 4.344 123.121 118.700 0.129 0.000 2.443 105 N HA 0.371 5.110 4.740 -0.001 0.000 0.293 105 N C -2.092 173.375 175.510 -0.072 0.000 1.159 105 N CA -0.198 52.874 53.050 0.036 0.000 0.904 105 N CB 2.282 40.754 38.487 -0.025 0.000 1.214 105 N HN 0.710 nan 8.380 nan 0.000 0.513 106 Y N 0.998 121.058 120.300 -0.399 0.000 2.315 106 Y HA 0.345 4.894 4.550 -0.001 0.000 0.324 106 Y C -1.401 174.217 175.900 -0.471 0.000 1.062 106 Y CA -0.491 57.132 58.100 -0.794 0.000 1.159 106 Y CB 0.937 38.703 38.460 -1.156 0.000 1.145 106 Y HN 0.382 nan 8.280 nan 0.000 0.442 107 T N 4.433 118.459 114.554 -0.881 0.000 2.823 107 T HA 0.545 4.895 4.350 -0.001 0.000 0.279 107 T C -0.700 173.527 174.700 -0.787 0.000 0.998 107 T CA -0.683 60.971 62.100 -0.744 0.000 0.994 107 T CB 1.492 70.033 68.868 -0.545 0.000 0.960 107 T HN 0.553 nan 8.240 nan 0.000 0.448 108 T N 3.466 117.665 114.554 -0.592 0.000 2.892 108 T HA 0.493 4.842 4.350 -0.001 0.000 0.311 108 T C -0.361 174.358 174.700 0.031 0.000 1.033 108 T CA -0.476 61.501 62.100 -0.205 0.000 0.991 108 T CB 0.005 68.802 68.868 -0.120 0.000 0.981 108 T HN 0.316 nan 8.240 nan 0.000 0.457 109 F N 3.513 123.518 119.950 0.092 0.000 2.399 109 F HA 0.725 5.252 4.527 -0.001 0.000 0.313 109 F C 0.308 176.255 175.800 0.246 0.000 1.202 109 F CA -0.562 57.476 58.000 0.063 0.000 1.192 109 F CB 0.544 39.544 39.000 -0.001 0.000 1.256 109 F HN 0.617 nan 8.300 nan 0.000 0.558 110 F N -1.815 118.294 119.950 0.264 0.000 2.843 110 F HA 0.317 4.843 4.527 -0.001 0.000 0.323 110 F C -0.796 175.109 175.800 0.174 0.000 1.142 110 F CA -2.071 56.029 58.000 0.166 0.000 0.925 110 F CB 0.137 39.190 39.000 0.090 0.000 1.277 110 F HN 0.392 nan 8.300 nan 0.000 0.446 111 D N 1.557 122.166 120.400 0.348 0.000 2.737 111 D HA -0.200 4.440 4.640 -0.001 0.000 0.238 111 D C -1.218 175.215 176.300 0.221 0.000 1.157 111 D CA 0.931 55.068 54.000 0.228 0.000 0.694 111 D CB -0.717 40.178 40.800 0.159 0.000 1.021 111 D HN 0.741 nan 8.370 nan 0.000 0.420 112 N N 0.269 119.045 118.700 0.127 0.000 2.405 112 N HA 0.761 5.500 4.740 -0.001 0.000 0.299 112 N C 0.371 175.854 175.510 -0.046 0.000 1.075 112 N CA 0.187 53.253 53.050 0.027 0.000 0.884 112 N CB 1.930 40.405 38.487 -0.020 0.000 1.194 112 N HN 0.369 nan 8.380 nan 0.000 0.491 113 G N 0.639 109.361 108.800 -0.130 0.000 2.702 113 G HA2 0.462 4.422 3.960 -0.001 0.000 0.296 113 G HA3 0.462 4.422 3.960 -0.001 0.000 0.296 113 G C -1.473 173.316 174.900 -0.184 0.000 1.463 113 G CA -0.677 44.341 45.100 -0.136 0.000 0.890 113 G HN 0.291 nan 8.290 nan 0.000 0.534 114 F N 1.062 121.000 119.950 -0.020 0.000 2.418 114 F HA 0.258 4.785 4.527 -0.001 0.000 0.341 114 F C 1.508 177.296 175.800 -0.020 0.000 1.120 114 F CA -0.147 57.824 58.000 -0.048 0.000 1.232 114 F CB 0.896 39.858 39.000 -0.064 0.000 1.175 114 F HN 0.433 nan 8.300 nan 0.000 0.569 115 N N 1.423 120.231 118.700 0.180 0.000 2.204 115 N HA -0.100 4.640 4.740 -0.001 0.000 0.232 115 N C 0.477 176.060 175.510 0.121 0.000 1.340 115 N CA -0.330 52.791 53.050 0.118 0.000 0.883 115 N CB 0.349 38.902 38.487 0.111 0.000 1.109 115 N HN 0.605 nan 8.380 nan 0.000 0.470 116 D N -0.526 119.936 120.400 0.104 0.000 2.123 116 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 116 D C 1.665 178.039 176.300 0.123 0.000 0.976 116 D CA 1.255 55.310 54.000 0.091 0.000 0.831 116 D CB -0.339 40.501 40.800 0.067 0.000 0.974 116 D HN 0.484 nan 8.370 nan 0.000 0.469 117 H N 0.855 119.932 119.070 0.011 0.000 2.387 117 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 117 H C 2.009 177.322 175.328 -0.024 0.000 1.090 117 H CA 1.932 57.976 56.048 -0.006 0.000 1.332 117 H CB -0.562 29.198 29.762 -0.004 0.000 1.386 117 H HN 0.132 nan 8.280 nan 0.000 0.516 118 G N 0.613 109.404 108.800 -0.015 0.000 2.480 118 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 118 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 118 G C 1.768 176.551 174.900 -0.195 0.000 1.200 118 G CA 0.912 45.919 45.100 -0.154 0.000 0.782 118 G HN 0.407 nan 8.290 nan 0.000 0.554 119 K N 0.370 120.727 120.400 -0.071 0.000 2.059 119 K HA -0.170 4.150 4.320 -0.001 0.000 0.212 119 K C 2.423 178.987 176.600 -0.059 0.000 1.050 119 K CA 1.647 57.895 56.287 -0.065 0.000 0.927 119 K CB -0.244 32.267 32.500 0.019 0.000 0.714 119 K HN 0.418 nan 8.250 nan 0.000 0.447 120 E N 0.190 120.388 120.200 -0.002 0.000 2.065 120 E HA -0.227 4.122 4.350 -0.001 0.000 0.201 120 E C 1.773 178.357 176.600 -0.026 0.000 1.016 120 E CA 1.354 57.770 56.400 0.026 0.000 0.818 120 E CB -0.169 29.613 29.700 0.137 0.000 0.749 120 E HN 0.386 nan 8.360 nan 0.000 0.453 121 A N -0.117 122.647 122.820 -0.094 0.000 2.264 121 A HA 0.122 4.442 4.320 -0.001 0.000 0.207 121 A C 1.523 179.021 177.584 -0.142 0.000 1.196 121 A CA 1.030 52.986 52.037 -0.135 0.000 0.778 121 A CB -0.562 18.297 19.000 -0.234 0.000 0.779 121 A HN 0.418 nan 8.150 nan 0.000 0.483 122 G N -1.762 106.955 108.800 -0.137 0.000 2.132 122 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.228 122 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.228 122 G C -0.166 174.610 174.900 -0.207 0.000 1.000 122 G CA 0.097 45.120 45.100 -0.129 0.000 0.693 122 G HN 0.295 nan 8.290 nan 0.000 0.515 123 L N 1.036 122.024 121.223 -0.392 0.000 2.325 123 L HA 0.841 5.180 4.340 -0.001 0.000 0.279 123 L C 0.802 177.372 176.870 -0.500 0.000 1.054 123 L CA 0.319 54.706 54.840 -0.754 0.000 0.804 123 L CB 1.021 41.960 42.059 -1.867 0.000 1.200 123 L HN 0.838 nan 8.230 nan 0.000 0.436 124 S N -0.047 115.541 115.700 -0.186 0.000 2.595 124 S HA 0.377 4.846 4.470 -0.001 0.000 0.270 124 S C -1.338 173.472 174.600 0.350 0.000 1.145 124 S CA -1.001 57.310 58.200 0.185 0.000 0.825 124 S CB 1.869 65.115 63.200 0.077 0.000 1.107 124 S HN 0.657 nan 8.310 nan 0.000 0.461 125 D N 0.803 121.369 120.400 0.276 0.000 3.205 125 D HA -0.121 4.518 4.640 -0.001 0.000 0.227 125 D C -0.821 175.622 176.300 0.240 0.000 1.171 125 D CA 0.682 54.802 54.000 0.199 0.000 0.929 125 D CB -0.560 40.317 40.800 0.127 0.000 0.900 125 D HN 0.575 nan 8.370 nan 0.000 0.404 126 L N 1.212 122.531 121.223 0.161 0.000 2.317 126 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 126 L C -0.103 176.769 176.870 0.003 0.000 1.024 126 L CA 0.008 54.872 54.840 0.039 0.000 0.810 126 L CB 1.754 43.551 42.059 -0.436 0.000 1.240 126 L HN 0.364 nan 8.230 nan 0.000 0.427 127 S N 4.284 119.995 115.700 0.017 0.000 2.543 127 S HA 0.739 5.208 4.470 -0.001 0.000 0.274 127 S C -1.434 173.162 174.600 -0.006 0.000 1.149 127 S CA -0.877 57.338 58.200 0.025 0.000 0.866 127 S CB 1.944 65.178 63.200 0.057 0.000 1.111 127 S HN 0.385 nan 8.310 nan 0.000 0.457 128 L N 1.691 122.902 121.223 -0.021 0.000 2.385 128 L HA 0.610 4.950 4.340 -0.001 0.000 0.273 128 L C -0.051 176.799 176.870 -0.034 0.000 0.990 128 L CA -0.539 54.217 54.840 -0.141 0.000 0.821 128 L CB 1.838 43.590 42.059 -0.513 0.000 1.279 128 L HN 0.845 nan 8.230 nan 0.000 0.412 129 K N 1.475 121.863 120.400 -0.021 0.000 2.237 129 K HA 0.173 4.492 4.320 -0.001 0.000 0.270 129 K C -0.362 176.320 176.600 0.137 0.000 1.015 129 K CA -0.589 55.748 56.287 0.082 0.000 0.949 129 K CB 0.637 33.188 32.500 0.086 0.000 0.976 129 K HN 0.552 nan 8.250 nan 0.000 0.472 130 D N 0.685 121.228 120.400 0.238 0.000 2.300 130 D HA -0.037 4.603 4.640 -0.001 0.000 0.235 130 D C -0.157 176.304 176.300 0.267 0.000 1.338 130 D CA 0.476 54.650 54.000 0.290 0.000 0.903 130 D CB 0.763 41.808 40.800 0.409 0.000 1.180 130 D HN 0.412 nan 8.370 nan 0.000 0.485 131 S N -1.214 114.594 115.700 0.181 0.000 2.556 131 S HA 0.596 5.066 4.470 -0.001 0.000 0.271 131 S C -2.194 172.420 174.600 0.024 0.000 1.135 131 S CA -0.787 57.516 58.200 0.173 0.000 0.858 131 S CB 0.607 63.869 63.200 0.103 0.000 1.114 131 S HN 0.401 nan 8.310 nan 0.000 0.468 132 W N 1.135 122.524 121.300 0.148 0.000 3.022 132 W HA 0.746 5.406 4.660 -0.001 0.000 0.335 132 W C 0.245 176.803 176.519 0.066 0.000 1.133 132 W CA -0.171 57.258 57.345 0.139 0.000 1.219 132 W CB 2.214 31.744 29.460 0.117 0.000 1.409 132 W HN 1.063 nan 8.180 nan 0.000 0.507 133 G N 0.158 109.106 108.800 0.246 0.000 2.523 133 G HA2 0.610 4.570 3.960 -0.001 0.000 0.291 133 G HA3 0.610 4.570 3.960 -0.001 0.000 0.291 133 G C -1.501 173.457 174.900 0.096 0.000 1.450 133 G CA -0.504 44.676 45.100 0.134 0.000 0.790 133 G HN 0.726 nan 8.290 nan 0.000 0.496 134 A N -0.753 122.106 122.820 0.066 0.000 2.425 134 A HA 0.813 5.133 4.320 -0.001 0.000 0.242 134 A C 0.664 178.264 177.584 0.026 0.000 1.077 134 A CA 0.891 52.962 52.037 0.056 0.000 0.781 134 A CB 0.491 19.522 19.000 0.052 0.000 1.020 134 A HN 2.439 nan 8.150 nan 0.000 0.494 135 A N 0.610 123.454 122.820 0.041 0.000 2.547 135 A HA 0.802 5.122 4.320 -0.001 0.000 0.297 135 A C -0.151 177.447 177.584 0.023 0.000 1.056 135 A CA 0.105 52.164 52.037 0.036 0.000 0.688 135 A CB 1.437 20.498 19.000 0.102 0.000 1.282 135 A HN 2.157 nan 8.150 nan 0.000 0.400 136 G N 0.144 108.946 108.800 0.003 0.000 2.660 136 G HA2 0.711 4.670 3.960 -0.001 0.000 0.294 136 G HA3 0.711 4.670 3.960 -0.001 0.000 0.294 136 G C -1.188 173.623 174.900 -0.148 0.000 1.369 136 G CA -0.368 44.698 45.100 -0.057 0.000 0.912 136 G HN 1.228 nan 8.290 nan 0.000 0.479 137 Q N -1.261 118.401 119.800 -0.231 0.000 2.462 137 Q HA 0.752 5.091 4.340 -0.001 0.000 0.285 137 Q C -2.064 173.804 176.000 -0.219 0.000 1.035 137 Q CA -1.049 54.548 55.803 -0.344 0.000 0.799 137 Q CB 2.625 30.855 28.738 -0.846 0.000 1.452 137 Q HN 0.507 nan 8.270 nan 0.000 0.404 138 V N 0.244 120.023 119.914 -0.225 0.000 2.668 138 V HA 0.886 5.006 4.120 -0.001 0.000 0.304 138 V C -0.375 175.505 176.094 -0.355 0.000 1.071 138 V CA 0.188 62.345 62.300 -0.238 0.000 0.894 138 V CB 1.663 33.438 31.823 -0.080 0.000 1.008 138 V HN 1.015 nan 8.190 nan 0.000 0.425 139 G N 2.555 110.904 108.800 -0.752 0.000 2.608 139 G HA2 0.754 4.713 3.960 -0.001 0.000 0.291 139 G HA3 0.754 4.713 3.960 -0.001 0.000 0.291 139 G C -1.502 173.031 174.900 -0.611 0.000 1.425 139 G CA -0.086 44.641 45.100 -0.622 0.000 0.787 139 G HN 1.286 nan 8.290 nan 0.000 0.484 140 V N -2.052 117.844 119.914 -0.031 0.000 2.735 140 V HA 0.833 4.952 4.120 -0.001 0.000 0.310 140 V C -1.608 174.639 176.094 0.255 0.000 1.061 140 V CA -1.120 61.280 62.300 0.167 0.000 0.913 140 V CB 2.204 34.087 31.823 0.101 0.000 1.005 140 V HN 0.507 nan 8.190 nan 0.000 0.428 141 D N 2.573 123.117 120.400 0.240 0.000 2.391 141 D HA 0.405 5.045 4.640 -0.001 0.000 0.245 141 D C -1.499 174.748 176.300 -0.088 0.000 1.069 141 D CA 0.026 54.074 54.000 0.081 0.000 0.831 141 D CB 1.843 42.654 40.800 0.017 0.000 1.204 141 D HN 0.741 nan 8.370 nan 0.000 0.503 142 Y N 3.445 123.580 120.300 -0.275 0.000 2.369 142 Y HA 0.373 4.923 4.550 -0.001 0.000 0.337 142 Y C -0.848 174.945 175.900 -0.178 0.000 0.961 142 Y CA -1.002 56.897 58.100 -0.336 0.000 1.186 142 Y CB 0.508 38.756 38.460 -0.354 0.000 1.139 142 Y HN 0.252 nan 8.280 nan 0.000 0.494 143 L N 8.736 129.619 121.223 -0.566 0.000 2.282 143 L HA 0.255 4.594 4.340 -0.001 0.000 0.287 143 L C 0.988 177.444 176.870 -0.691 0.000 1.075 143 L CA -0.112 54.419 54.840 -0.515 0.000 0.839 143 L CB 0.330 42.185 42.059 -0.340 0.000 1.219 143 L HN 0.731 nan 8.230 nan 0.000 0.434 144 I N 1.566 121.775 120.570 -0.601 0.000 2.094 144 I HA -0.130 4.040 4.170 -0.001 0.000 0.234 144 I C 1.352 177.353 176.117 -0.194 0.000 1.063 144 I CA 1.276 62.325 61.300 -0.418 0.000 1.328 144 I CB -0.079 37.815 38.000 -0.176 0.000 1.058 144 I HN 0.734 nan 8.210 nan 0.000 0.400 145 N N 0.051 118.703 118.700 -0.080 0.000 2.671 145 N HA 0.158 4.898 4.740 -0.001 0.000 0.303 145 N C 0.920 176.373 175.510 -0.095 0.000 1.277 145 N CA -0.691 52.344 53.050 -0.025 0.000 0.933 145 N CB 1.125 39.694 38.487 0.137 0.000 1.190 145 N HN -0.015 nan 8.380 nan 0.000 0.600 146 R N -0.185 120.252 120.500 -0.105 0.000 2.299 146 R HA 0.017 4.357 4.340 -0.001 0.000 0.197 146 R C -0.405 175.782 176.300 -0.189 0.000 0.971 146 R CA 1.044 57.047 56.100 -0.162 0.000 1.030 146 R CB 0.066 30.239 30.300 -0.212 0.000 0.932 146 R HN 0.587 nan 8.270 nan 0.000 0.477 147 D N -1.534 118.698 120.400 -0.279 0.000 2.479 147 D HA 0.047 4.687 4.640 -0.001 0.000 0.216 147 D C -0.574 175.120 176.300 -1.010 0.000 1.110 147 D CA 0.296 53.867 54.000 -0.714 0.000 0.841 147 D CB 0.361 40.672 40.800 -0.815 0.000 1.040 147 D HN 0.045 nan 8.370 nan 0.000 0.505 148 W N 2.085 123.218 121.300 -0.279 0.000 2.936 148 W HA 0.540 5.199 4.660 -0.001 0.000 0.338 148 W C -0.506 175.859 176.519 -0.256 0.000 1.121 148 W CA -0.933 56.281 57.345 -0.219 0.000 1.209 148 W CB 1.773 31.160 29.460 -0.122 0.000 1.420 148 W HN -0.312 nan 8.180 nan 0.000 0.516 149 L N 0.657 121.890 121.223 0.017 0.000 2.465 149 L HA 0.872 5.211 4.340 -0.001 0.000 0.257 149 L C -1.423 175.439 176.870 -0.012 0.000 0.988 149 L CA -1.188 53.593 54.840 -0.099 0.000 0.827 149 L CB 0.763 42.681 42.059 -0.235 0.000 1.397 149 L HN 0.308 nan 8.230 nan 0.000 0.410 150 V N 2.036 121.951 119.914 0.002 0.000 3.093 150 V HA 0.682 4.802 4.120 -0.001 0.000 0.320 150 V C -0.099 176.004 176.094 0.014 0.000 1.093 150 V CA -0.546 61.762 62.300 0.014 0.000 1.016 150 V CB 1.896 33.782 31.823 0.104 0.000 1.096 150 V HN 1.043 nan 8.190 nan 0.000 0.452 151 N N 1.823 120.515 118.700 -0.014 0.000 2.636 151 N HA 0.452 5.191 4.740 -0.001 0.000 0.261 151 N C -1.918 173.685 175.510 0.156 0.000 1.195 151 N CA -0.479 52.625 53.050 0.091 0.000 0.902 151 N CB 2.237 40.804 38.487 0.134 0.000 1.627 151 N HN 0.620 nan 8.380 nan 0.000 0.491 152 M N 1.058 120.806 119.600 0.247 0.000 2.572 152 M HA 0.434 4.914 4.480 -0.001 0.000 0.299 152 M C -0.910 175.566 176.300 0.292 0.000 1.205 152 M CA -0.724 54.763 55.300 0.311 0.000 0.876 152 M CB 2.209 34.983 32.600 0.290 0.000 1.728 152 M HN 0.612 nan 8.290 nan 0.000 0.458 153 S N 1.168 117.067 115.700 0.332 0.000 2.548 153 S HA 0.659 5.129 4.470 -0.001 0.000 0.278 153 S C -2.011 172.802 174.600 0.355 0.000 1.150 153 S CA -0.647 57.748 58.200 0.325 0.000 0.907 153 S CB 1.557 65.074 63.200 0.528 0.000 1.108 153 S HN 0.461 nan 8.310 nan 0.000 0.459 154 V N 4.425 124.468 119.914 0.216 0.000 2.407 154 V HA 0.641 4.761 4.120 -0.001 0.000 0.291 154 V C -1.042 175.180 176.094 0.213 0.000 1.018 154 V CA -0.496 61.890 62.300 0.143 0.000 0.842 154 V CB 1.006 32.869 31.823 0.067 0.000 0.996 154 V HN 0.842 nan 8.190 nan 0.000 0.426 155 W N 3.355 124.625 121.300 -0.050 0.000 2.655 155 W HA 0.739 5.398 4.660 -0.001 0.000 0.358 155 W C -0.823 175.624 176.519 -0.120 0.000 1.100 155 W CA -1.120 56.202 57.345 -0.039 0.000 1.195 155 W CB 1.180 30.620 29.460 -0.035 0.000 1.403 155 W HN 0.526 nan 8.180 nan 0.000 0.589 156 Y N 1.982 122.219 120.300 -0.106 0.000 2.396 156 Y HA 0.629 5.179 4.550 -0.001 0.000 0.332 156 Y C -1.189 174.573 175.900 -0.229 0.000 1.034 156 Y CA -1.529 56.282 58.100 -0.483 0.000 1.057 156 Y CB 1.219 39.112 38.460 -0.944 0.000 1.220 156 Y HN 0.404 nan 8.280 nan 0.000 0.440 157 M N 4.428 123.466 119.600 -0.937 0.000 2.464 157 M HA 0.293 4.773 4.480 -0.001 0.000 0.308 157 M C -1.464 174.432 176.300 -0.673 0.000 1.127 157 M CA -0.803 54.156 55.300 -0.568 0.000 0.913 157 M CB 1.819 34.238 32.600 -0.301 0.000 1.689 157 M HN 0.565 nan 8.290 nan 0.000 0.445 158 D N 3.096 123.286 120.400 -0.351 0.000 2.365 158 D HA 0.375 5.015 4.640 -0.001 0.000 0.237 158 D C -1.021 175.186 176.300 -0.155 0.000 1.190 158 D CA 0.197 54.067 54.000 -0.217 0.000 0.867 158 D CB 0.344 41.105 40.800 -0.064 0.000 1.050 158 D HN 0.490 nan 8.370 nan 0.000 0.491 159 I N 4.117 124.584 120.570 -0.173 0.000 2.750 159 I HA 0.180 4.349 4.170 -0.001 0.000 0.279 159 I C -0.468 175.612 176.117 -0.062 0.000 1.206 159 I CA -0.689 60.541 61.300 -0.118 0.000 1.101 159 I CB 0.702 38.586 38.000 -0.193 0.000 1.431 159 I HN 0.124 nan 8.210 nan 0.000 0.551 160 D N 3.073 123.458 120.400 -0.025 0.000 2.175 160 D HA 0.480 5.119 4.640 -0.001 0.000 0.248 160 D C 0.075 176.367 176.300 -0.012 0.000 1.047 160 D CA 0.060 54.048 54.000 -0.020 0.000 0.883 160 D CB 2.997 43.796 40.800 -0.003 0.000 1.180 160 D HN 0.261 nan 8.370 nan 0.000 0.438 161 T N -0.823 113.695 114.554 -0.059 0.000 2.739 161 T HA 0.502 4.851 4.350 -0.001 0.000 0.303 161 T C -1.390 173.250 174.700 -0.099 0.000 1.389 161 T CA -0.576 61.464 62.100 -0.100 0.000 1.001 161 T CB 1.639 70.337 68.868 -0.282 0.000 1.436 161 T HN 0.447 nan 8.240 nan 0.000 0.500 162 T N 0.108 114.613 114.554 -0.080 0.000 2.887 162 T HA 0.842 5.192 4.350 -0.001 0.000 0.288 162 T C -0.373 174.313 174.700 -0.023 0.000 1.021 162 T CA -0.540 61.552 62.100 -0.013 0.000 1.000 162 T CB 1.478 70.383 68.868 0.063 0.000 1.034 162 T HN 0.991 nan 8.240 nan 0.000 0.467 163 A N 2.729 125.585 122.820 0.059 0.000 2.317 163 A HA 0.775 5.095 4.320 -0.001 0.000 0.327 163 A C -0.573 177.092 177.584 0.136 0.000 1.178 163 A CA -1.002 51.100 52.037 0.108 0.000 0.817 163 A CB 0.353 19.480 19.000 0.211 0.000 1.189 163 A HN 0.897 nan 8.150 nan 0.000 0.489 164 N N 1.031 119.785 118.700 0.089 0.000 2.448 164 N HA 0.621 5.361 4.740 -0.001 0.000 0.279 164 N C -1.001 174.550 175.510 0.068 0.000 1.025 164 N CA -0.398 52.584 53.050 -0.113 0.000 0.898 164 N CB 1.427 39.825 38.487 -0.148 0.000 1.303 164 N HN 0.696 nan 8.380 nan 0.000 0.495 165 Y N -1.297 118.997 120.300 -0.011 0.000 2.818 165 Y HA 0.635 5.185 4.550 -0.001 0.000 0.322 165 Y C -1.055 174.870 175.900 0.042 0.000 1.323 165 Y CA -1.319 56.855 58.100 0.123 0.000 1.090 165 Y CB 1.581 40.273 38.460 0.386 0.000 1.328 165 Y HN -0.015 nan 8.280 nan 0.000 0.482 166 K N 2.333 122.851 120.400 0.195 0.000 2.579 166 K HA 0.291 4.611 4.320 -0.001 0.000 0.225 166 K C -1.472 175.156 176.600 0.045 0.000 0.992 166 K CA -0.504 55.803 56.287 0.033 0.000 1.018 166 K CB 1.466 33.982 32.500 0.026 0.000 1.249 166 K HN 0.630 nan 8.250 nan 0.000 0.489 167 L N 3.264 124.523 121.223 0.060 0.000 2.401 167 L HA 0.119 4.458 4.340 -0.001 0.000 0.283 167 L C 0.786 177.650 176.870 -0.011 0.000 1.151 167 L CA 1.322 56.181 54.840 0.032 0.000 0.942 167 L CB -0.727 41.399 42.059 0.112 0.000 1.283 167 L HN 1.027 nan 8.230 nan 0.000 0.442 168 G N 3.710 112.493 108.800 -0.029 0.000 2.507 168 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.240 168 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.240 168 G C 0.699 175.590 174.900 -0.015 0.000 1.119 168 G CA 0.454 45.540 45.100 -0.023 0.000 0.664 168 G HN 0.919 nan 8.290 nan 0.000 0.516 169 G N -1.778 107.011 108.800 -0.017 0.000 2.803 169 G HA2 0.624 4.584 3.960 -0.001 0.000 0.212 169 G HA3 0.624 4.584 3.960 -0.001 0.000 0.212 169 G C 0.631 175.514 174.900 -0.029 0.000 1.407 169 G CA 1.817 46.907 45.100 -0.017 0.000 0.624 169 G HN 1.934 nan 8.290 nan 0.000 1.024 170 A N -0.488 122.301 122.820 -0.052 0.000 2.503 170 A HA 0.343 4.663 4.320 -0.001 0.000 0.208 170 A C 0.367 177.861 177.584 -0.150 0.000 2.086 170 A CA -0.069 51.913 52.037 -0.090 0.000 1.519 170 A CB -0.308 18.665 19.000 -0.045 0.000 0.877 170 A HN 0.109 nan 8.150 nan 0.000 0.589 171 Q N 1.671 121.373 119.800 -0.164 0.000 3.151 171 Q HA 0.005 4.345 4.340 -0.001 0.000 0.277 171 Q C 0.408 176.074 176.000 -0.555 0.000 1.343 171 Q CA 0.299 55.989 55.803 -0.189 0.000 0.925 171 Q CB -0.164 28.537 28.738 -0.061 0.000 1.771 171 Q HN 0.848 nan 8.270 nan 0.000 0.514 172 Q N -0.268 119.164 119.800 -0.614 0.000 2.242 172 Q HA 0.099 4.439 4.340 -0.001 0.000 0.246 172 Q C -0.612 174.780 176.000 -1.014 0.000 0.883 172 Q CA 0.008 55.212 55.803 -0.998 0.000 0.984 172 Q CB 0.351 28.674 28.738 -0.693 0.000 1.096 172 Q HN 0.253 nan 8.270 nan 0.000 0.452 173 H N 1.228 120.147 119.070 -0.251 0.000 2.854 173 H HA 0.388 4.944 4.556 -0.001 0.000 0.275 173 H C -1.277 174.068 175.328 0.030 0.000 1.198 173 H CA -0.440 55.566 56.048 -0.069 0.000 1.489 173 H CB 0.911 30.640 29.762 -0.054 0.000 1.519 173 H HN 0.250 nan 8.280 nan 0.000 0.503 174 D N 1.478 121.993 120.400 0.191 0.000 2.629 174 D HA 0.201 4.840 4.640 -0.001 0.000 0.250 174 D C -0.137 176.229 176.300 0.110 0.000 1.126 174 D CA -0.369 53.743 54.000 0.187 0.000 0.852 174 D CB 2.410 43.417 40.800 0.345 0.000 1.335 174 D HN 0.223 nan 8.370 nan 0.000 0.518 175 S N 0.644 116.360 115.700 0.026 0.000 2.580 175 S HA 0.420 4.890 4.470 -0.001 0.000 0.274 175 S C 0.015 174.564 174.600 -0.084 0.000 1.329 175 S CA -0.499 57.691 58.200 -0.017 0.000 1.036 175 S CB 1.310 64.495 63.200 -0.025 0.000 0.919 175 S HN 0.191 nan 8.310 nan 0.000 0.515 176 V N 3.904 123.772 119.914 -0.077 0.000 2.483 176 V HA 0.411 4.531 4.120 -0.001 0.000 0.297 176 V C -0.231 175.813 176.094 -0.082 0.000 1.027 176 V CA -0.676 61.566 62.300 -0.097 0.000 0.855 176 V CB 1.694 33.489 31.823 -0.047 0.000 0.995 176 V HN 0.741 nan 8.190 nan 0.000 0.424 177 R N 4.448 124.901 120.500 -0.078 0.000 2.471 177 R HA 0.448 4.787 4.340 -0.001 0.000 0.292 177 R C 0.807 177.083 176.300 -0.040 0.000 1.192 177 R CA -0.355 55.715 56.100 -0.049 0.000 1.257 177 R CB 0.813 31.094 30.300 -0.032 0.000 1.130 177 R HN 0.692 nan 8.270 nan 0.000 0.558 178 L N 0.870 122.057 121.223 -0.060 0.000 2.056 178 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 178 L C 0.151 176.967 176.870 -0.089 0.000 1.078 178 L CA 0.753 55.544 54.840 -0.082 0.000 0.749 178 L CB -0.133 41.850 42.059 -0.127 0.000 0.901 178 L HN 0.634 nan 8.230 nan 0.000 0.433 179 D N 0.814 121.133 120.400 -0.134 0.000 3.028 179 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 179 D C -2.053 174.118 176.300 -0.216 0.000 1.273 179 D CA 0.352 54.212 54.000 -0.233 0.000 0.678 179 D CB -0.605 40.190 40.800 -0.008 0.000 0.910 179 D HN 0.300 nan 8.370 nan 0.000 0.390 180 P HA 0.217 nan 4.420 nan 0.000 0.279 180 P C -0.361 176.846 177.300 -0.155 0.000 1.252 180 P CA -0.552 62.477 63.100 -0.118 0.000 0.811 180 P CB 0.773 32.387 31.700 -0.143 0.000 1.035 181 W N 0.876 122.260 121.300 0.141 0.000 2.478 181 W HA 0.432 5.092 4.660 -0.000 0.000 0.318 181 W C -0.688 175.849 176.519 0.030 0.000 1.062 181 W CA -0.239 57.193 57.345 0.144 0.000 1.210 181 W CB 1.736 31.322 29.460 0.209 0.000 1.325 181 W HN 0.015 nan 8.180 nan 0.000 0.496 182 V N 4.919 124.883 119.914 0.084 0.000 2.487 182 V HA 0.445 4.565 4.120 -0.001 0.000 0.298 182 V C -0.780 175.298 176.094 -0.028 0.000 1.028 182 V CA -1.035 61.303 62.300 0.064 0.000 0.860 182 V CB 0.759 32.527 31.823 -0.092 0.000 0.991 182 V HN 0.207 nan 8.190 nan 0.000 0.427 183 F N 4.504 124.608 119.950 0.257 0.000 2.458 183 F HA 0.732 5.259 4.527 -0.001 0.000 0.336 183 F C 0.088 176.034 175.800 0.243 0.000 1.114 183 F CA -0.755 57.411 58.000 0.276 0.000 0.987 183 F CB 1.830 40.965 39.000 0.227 0.000 1.130 183 F HN 0.350 nan 8.300 nan 0.000 0.458 184 M N 5.171 125.030 119.600 0.433 0.000 2.151 184 M HA 0.432 4.911 4.480 -0.001 0.000 0.290 184 M C -2.079 174.453 176.300 0.387 0.000 0.965 184 M CA -0.662 54.852 55.300 0.355 0.000 0.930 184 M CB 1.356 34.127 32.600 0.286 0.000 1.560 184 M HN 0.584 nan 8.290 nan 0.000 0.438 185 F N 5.364 125.435 119.950 0.202 0.000 2.427 185 F HA 0.790 5.316 4.527 -0.001 0.000 0.346 185 F C -0.651 175.235 175.800 0.143 0.000 1.120 185 F CA -0.004 58.096 58.000 0.166 0.000 1.033 185 F CB 1.139 40.219 39.000 0.133 0.000 1.126 185 F HN 0.659 nan 8.300 nan 0.000 0.462 186 S N 4.364 119.751 115.700 -0.521 0.000 2.636 186 S HA 0.924 5.394 4.470 -0.001 0.000 0.268 186 S C -1.483 172.919 174.600 -0.329 0.000 1.159 186 S CA -0.542 57.434 58.200 -0.373 0.000 0.815 186 S CB 0.987 64.145 63.200 -0.070 0.000 1.130 186 S HN 1.210 nan 8.310 nan 0.000 0.471 187 A N -0.268 122.458 122.820 -0.156 0.000 2.386 187 A HA 1.023 5.343 4.320 -0.001 0.000 0.308 187 A C 0.183 177.798 177.584 0.052 0.000 1.128 187 A CA -0.520 51.496 52.037 -0.036 0.000 0.789 187 A CB 1.241 20.252 19.000 0.017 0.000 1.325 187 A HN 1.950 nan 8.150 nan 0.000 0.437 188 G N -1.239 107.622 108.800 0.102 0.000 2.690 188 G HA2 0.541 4.500 3.960 -0.001 0.000 0.293 188 G HA3 0.541 4.500 3.960 -0.001 0.000 0.293 188 G C -2.009 172.892 174.900 0.001 0.000 1.399 188 G CA -0.345 44.797 45.100 0.070 0.000 0.890 188 G HN 0.863 nan 8.290 nan 0.000 0.485 189 Y N 0.941 121.080 120.300 -0.267 0.000 2.429 189 Y HA 0.700 5.249 4.550 -0.001 0.000 0.342 189 Y C 0.236 175.827 175.900 -0.515 0.000 1.004 189 Y CA -1.062 56.631 58.100 -0.679 0.000 1.075 189 Y CB 1.578 39.545 38.460 -0.822 0.000 1.214 189 Y HN 0.441 nan 8.280 nan 0.000 0.455 190 R N 5.100 124.814 120.500 -1.310 0.000 2.460 190 R HA 0.422 4.762 4.340 -0.001 0.000 0.303 190 R C -1.869 173.924 176.300 -0.844 0.000 0.968 190 R CA -0.765 54.853 56.100 -0.803 0.000 0.889 190 R CB 1.310 31.210 30.300 -0.666 0.000 1.123 190 R HN 0.552 nan 8.270 nan 0.000 0.455 191 F N 2.385 122.159 119.950 -0.293 0.000 2.366 191 F HA 0.305 4.832 4.527 -0.001 0.000 0.366 191 F C 0.453 176.196 175.800 -0.095 0.000 1.096 191 F CA -0.775 57.194 58.000 -0.052 0.000 1.060 191 F CB 0.664 39.771 39.000 0.179 0.000 1.282 191 F HN 0.469 nan 8.300 nan 0.000 0.450 192 H N 0.000 119.124 119.070 0.089 0.000 2.539 192 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 192 H CA 0.000 56.084 56.048 0.061 0.000 1.023 192 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496