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 1snq_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETX XXXXXVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQLL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.687 176.600 0.145 0.000 0.988 6 K CA 0.000 56.337 56.287 0.083 0.000 0.838 6 K CB 0.000 32.539 32.500 0.065 0.000 1.064 7 L N 2.361 123.679 121.223 0.158 0.000 2.476 7 L HA 0.414 4.747 4.340 -0.012 0.000 0.255 7 L C 0.263 177.304 176.870 0.285 0.000 1.218 7 L CA -0.532 54.447 54.840 0.231 0.000 0.819 7 L CB 0.199 42.374 42.059 0.193 0.000 1.119 7 L HN 0.814 nan 8.230 nan 0.000 0.485 8 H N -1.013 118.136 119.070 0.132 0.000 2.974 8 H HA 0.458 5.007 4.556 -0.012 0.000 0.366 8 H C -1.611 173.785 175.328 0.114 0.000 1.155 8 H CA -1.156 54.951 56.048 0.098 0.000 1.186 8 H CB 1.177 30.995 29.762 0.093 0.000 1.799 8 H HN 0.432 nan 8.280 nan 0.000 0.541 9 K N 1.697 122.131 120.400 0.057 0.000 2.118 9 K HA 0.370 4.683 4.320 -0.012 0.000 0.267 9 K C -0.385 176.257 176.600 0.070 0.000 0.991 9 K CA -0.486 55.796 56.287 -0.007 0.000 0.916 9 K CB 1.462 33.893 32.500 -0.115 0.000 1.041 9 K HN 0.593 nan 8.250 nan 0.000 0.455 10 E N 2.570 122.821 120.200 0.085 0.000 2.293 10 E HA 0.284 4.627 4.350 -0.012 0.000 0.270 10 E C -2.559 174.122 176.600 0.135 0.000 0.879 10 E CA -2.231 54.269 56.400 0.166 0.000 0.756 10 E CB 2.174 32.067 29.700 0.322 0.000 1.208 10 E HN 0.350 nan 8.360 nan 0.000 0.428 11 P HA 0.220 nan 4.420 nan 0.000 0.272 11 P C -1.232 176.140 177.300 0.120 0.000 1.223 11 P CA -0.089 63.062 63.100 0.084 0.000 0.784 11 P CB 1.164 32.901 31.700 0.061 0.000 0.923 12 A N 1.734 124.601 122.820 0.077 0.000 2.594 12 A HA 0.738 5.051 4.320 -0.012 0.000 0.291 12 A C -0.968 176.643 177.584 0.045 0.000 1.105 12 A CA -0.455 51.636 52.037 0.089 0.000 0.694 12 A CB 1.173 20.183 19.000 0.016 0.000 1.291 12 A HN 0.415 nan 8.150 nan 0.000 0.410 13 T N 1.281 115.867 114.554 0.055 0.000 2.824 13 T HA 0.486 4.829 4.350 -0.012 0.000 0.282 13 T C -0.502 174.218 174.700 0.034 0.000 0.993 13 T CA -0.334 61.788 62.100 0.037 0.000 0.967 13 T CB 1.132 70.025 68.868 0.042 0.000 0.960 13 T HN 0.785 nan 8.240 nan 0.000 0.441 14 L N 4.249 125.481 121.223 0.016 0.000 2.455 14 L HA 0.339 4.672 4.340 -0.012 0.000 0.272 14 L C 0.464 177.351 176.870 0.029 0.000 1.174 14 L CA 0.609 55.458 54.840 0.015 0.000 0.869 14 L CB -0.130 41.929 42.059 0.000 0.000 1.130 14 L HN 0.769 nan 8.230 nan 0.000 0.474 15 I N 2.845 123.440 120.570 0.041 0.000 3.132 15 I HA 0.178 4.341 4.170 -0.012 0.000 0.255 15 I C 0.353 176.489 176.117 0.032 0.000 1.118 15 I CA 0.022 61.348 61.300 0.043 0.000 1.463 15 I CB 0.183 38.220 38.000 0.061 0.000 1.356 15 I HN 0.604 nan 8.210 nan 0.000 0.463 16 K N 1.138 121.559 120.400 0.035 0.000 2.570 16 K HA 0.519 4.832 4.320 -0.012 0.000 0.256 16 K C -1.650 174.965 176.600 0.025 0.000 0.939 16 K CA -0.552 55.750 56.287 0.025 0.000 0.833 16 K CB 1.926 34.440 32.500 0.025 0.000 1.318 16 K HN 0.031 nan 8.250 nan 0.000 0.433 17 A N 4.842 127.671 122.820 0.015 0.000 2.320 17 A HA 0.402 4.715 4.320 -0.012 0.000 0.287 17 A C 0.607 178.199 177.584 0.014 0.000 1.181 17 A CA -0.491 51.554 52.037 0.014 0.000 0.831 17 A CB 0.042 19.045 19.000 0.005 0.000 1.102 17 A HN 0.790 nan 8.150 nan 0.000 0.513 18 I N 0.735 121.315 120.570 0.016 0.000 2.512 18 I HA 0.132 4.295 4.170 -0.012 0.000 0.247 18 I C 0.738 176.858 176.117 0.005 0.000 1.094 18 I CA 0.922 62.227 61.300 0.009 0.000 1.427 18 I CB 0.108 38.112 38.000 0.006 0.000 1.149 18 I HN 0.868 nan 8.210 nan 0.000 0.438 19 D N -1.463 118.943 120.400 0.009 0.000 3.145 19 D HA 0.084 4.717 4.640 -0.012 0.000 0.345 19 D C 1.006 177.318 176.300 0.021 0.000 1.391 19 D CA 0.170 54.176 54.000 0.010 0.000 0.930 19 D CB 0.111 40.910 40.800 -0.002 0.000 1.451 19 D HN -0.030 nan 8.370 nan 0.000 0.555 20 G N -0.186 108.627 108.800 0.021 0.000 2.505 20 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.220 20 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.220 20 G C 0.762 175.675 174.900 0.022 0.000 1.145 20 G CA 1.988 47.106 45.100 0.030 0.000 0.761 20 G HN 0.728 nan 8.290 nan 0.000 0.571 21 D N -1.494 118.910 120.400 0.006 0.000 2.479 21 D HA 0.175 4.808 4.640 -0.012 0.000 0.218 21 D C 0.199 176.501 176.300 0.004 0.000 1.177 21 D CA -0.105 53.896 54.000 0.001 0.000 0.830 21 D CB 0.031 40.825 40.800 -0.011 0.000 1.014 21 D HN 0.083 nan 8.370 nan 0.000 0.503 22 T N -0.112 114.448 114.554 0.010 0.000 2.881 22 T HA 0.614 4.957 4.350 -0.012 0.000 0.290 22 T C -0.744 173.977 174.700 0.034 0.000 1.000 22 T CA -0.630 61.483 62.100 0.021 0.000 0.978 22 T CB 2.416 71.284 68.868 0.000 0.000 0.997 22 T HN -0.108 nan 8.240 nan 0.000 0.443 23 V N 2.518 122.472 119.914 0.066 0.000 2.841 23 V HA 0.588 4.701 4.120 -0.012 0.000 0.310 23 V C -0.448 175.722 176.094 0.127 0.000 1.090 23 V CA -1.128 61.212 62.300 0.066 0.000 0.930 23 V CB 2.387 34.228 31.823 0.029 0.000 1.014 23 V HN 0.815 nan 8.190 nan 0.000 0.425 24 K N 4.034 124.496 120.400 0.103 0.000 2.265 24 K HA 0.806 5.119 4.320 -0.012 0.000 0.267 24 K C -1.491 175.195 176.600 0.143 0.000 0.994 24 K CA -0.396 55.974 56.287 0.138 0.000 0.860 24 K CB 0.897 33.450 32.500 0.088 0.000 1.099 24 K HN 0.651 nan 8.250 nan 0.000 0.448 25 L N 2.972 124.336 121.223 0.235 0.000 2.309 25 L HA 0.564 4.897 4.340 -0.012 0.000 0.261 25 L C -0.651 176.368 176.870 0.248 0.000 1.021 25 L CA -1.461 53.493 54.840 0.190 0.000 0.823 25 L CB 1.782 43.895 42.059 0.090 0.000 1.366 25 L HN 0.590 nan 8.230 nan 0.000 0.423 26 M N 2.000 121.713 119.600 0.189 0.000 2.069 26 M HA 0.320 4.793 4.480 -0.012 0.000 0.349 26 M C -1.529 174.924 176.300 0.254 0.000 1.194 26 M CA -0.206 55.204 55.300 0.185 0.000 1.081 26 M CB 0.201 32.865 32.600 0.107 0.000 1.500 26 M HN 0.349 nan 8.290 nan 0.000 0.438 27 Y N 4.881 125.299 120.300 0.196 0.000 2.328 27 Y HA 0.414 4.957 4.550 -0.011 0.000 0.333 27 Y C -0.107 175.898 175.900 0.175 0.000 0.958 27 Y CA -0.775 57.463 58.100 0.231 0.000 1.167 27 Y CB 0.833 39.567 38.460 0.456 0.000 1.151 27 Y HN 0.784 nan 8.280 nan 0.000 0.470 28 K N 4.991 125.170 120.400 -0.369 0.000 3.257 28 K HA -0.237 4.076 4.320 -0.012 0.000 0.270 28 K C 0.962 177.504 176.600 -0.096 0.000 0.984 28 K CA 0.880 56.987 56.287 -0.300 0.000 0.739 28 K CB -1.572 30.657 32.500 -0.453 0.000 1.351 28 K HN 1.317 nan 8.250 nan 0.000 0.463 29 G N 0.028 108.809 108.800 -0.031 0.000 2.257 29 G HA2 -0.400 3.553 3.960 -0.012 0.000 0.267 29 G HA3 -0.400 3.553 3.960 -0.012 0.000 0.267 29 G C -0.040 174.880 174.900 0.034 0.000 0.984 29 G CA 1.072 46.175 45.100 0.005 0.000 0.626 29 G HN 0.631 nan 8.290 nan 0.000 0.540 30 Q N 0.776 120.610 119.800 0.056 0.000 2.282 30 Q HA 0.645 4.978 4.340 -0.012 0.000 0.260 30 Q C -2.965 173.114 176.000 0.132 0.000 0.964 30 Q CA -2.509 53.343 55.803 0.082 0.000 0.880 30 Q CB 3.094 31.879 28.738 0.079 0.000 1.286 30 Q HN 0.288 nan 8.270 nan 0.000 0.445 31 P HA 0.196 nan 4.420 nan 0.000 0.275 31 P C -0.936 176.444 177.300 0.134 0.000 1.227 31 P CA -0.163 63.013 63.100 0.127 0.000 0.781 31 P CB 1.025 32.776 31.700 0.085 0.000 0.906 32 M N 1.105 120.808 119.600 0.171 0.000 2.471 32 M HA 0.254 4.727 4.480 -0.012 0.000 0.284 32 M C -1.341 175.020 176.300 0.100 0.000 1.203 32 M CA -0.299 55.055 55.300 0.091 0.000 0.915 32 M CB 2.448 35.096 32.600 0.080 0.000 1.734 32 M HN 0.119 nan 8.290 nan 0.000 0.485 33 T N 3.422 117.960 114.554 -0.027 0.000 2.799 33 T HA 0.602 4.945 4.350 -0.012 0.000 0.286 33 T C -1.155 173.473 174.700 -0.119 0.000 0.973 33 T CA -0.017 62.094 62.100 0.018 0.000 1.035 33 T CB 0.286 69.154 68.868 -0.000 0.000 0.932 33 T HN 0.329 nan 8.240 nan 0.000 0.469 34 F N 2.035 121.970 119.950 -0.025 0.000 2.469 34 F HA 0.619 5.139 4.527 -0.012 0.000 0.332 34 F C 0.419 176.180 175.800 -0.064 0.000 1.103 34 F CA -1.191 56.771 58.000 -0.064 0.000 0.979 34 F CB 1.630 40.556 39.000 -0.122 0.000 1.137 34 F HN 0.260 nan 8.300 nan 0.000 0.463 35 R N 3.182 123.729 120.500 0.078 0.000 2.265 35 R HA 0.529 4.862 4.340 -0.012 0.000 0.328 35 R C -1.559 174.743 176.300 0.004 0.000 0.969 35 R CA -0.685 55.427 56.100 0.020 0.000 0.832 35 R CB 0.323 30.611 30.300 -0.020 0.000 1.139 35 R HN 0.523 nan 8.270 nan 0.000 0.457 36 L N 5.338 126.556 121.223 -0.009 0.000 2.559 36 L HA 0.097 4.430 4.340 -0.012 0.000 0.274 36 L C 0.211 177.042 176.870 -0.065 0.000 1.205 36 L CA 0.723 55.538 54.840 -0.042 0.000 0.907 36 L CB -0.058 41.989 42.059 -0.021 0.000 1.153 36 L HN 0.591 nan 8.230 nan 0.000 0.490 37 L N 5.381 126.512 121.223 -0.153 0.000 2.439 37 L HA 0.093 4.426 4.340 -0.012 0.000 0.269 37 L C 0.940 177.805 176.870 -0.009 0.000 1.179 37 L CA -0.436 54.305 54.840 -0.165 0.000 0.828 37 L CB 0.223 41.985 42.059 -0.495 0.000 1.106 37 L HN 0.558 nan 8.230 nan 0.000 0.467 38 L N 2.140 123.392 121.223 0.048 0.000 4.001 38 L HA -0.202 4.131 4.340 -0.012 0.000 0.413 38 L C -0.422 176.497 176.870 0.082 0.000 1.185 38 L CA 0.167 55.070 54.840 0.105 0.000 0.963 38 L CB -1.805 40.362 42.059 0.180 0.000 1.976 38 L HN 0.513 nan 8.230 nan 0.000 0.939 39 V N -4.876 115.066 119.914 0.047 0.000 2.925 39 V HA 0.815 4.928 4.120 -0.012 0.000 0.311 39 V C -0.650 175.449 176.094 0.009 0.000 1.104 39 V CA -0.728 61.587 62.300 0.026 0.000 0.954 39 V CB 2.636 34.468 31.823 0.014 0.000 1.022 39 V HN 0.070 nan 8.190 nan 0.000 0.427 40 D N 2.957 123.353 120.400 -0.007 0.000 2.408 40 D HA 0.432 5.065 4.640 -0.012 0.000 0.261 40 D C 0.237 176.507 176.300 -0.049 0.000 1.190 40 D CA 0.043 54.032 54.000 -0.017 0.000 0.910 40 D CB 1.746 42.542 40.800 -0.006 0.000 1.097 40 D HN 1.005 nan 8.370 nan 0.000 0.522 41 T N -0.781 113.747 114.554 -0.044 0.000 2.913 41 T HA 0.588 4.931 4.350 -0.012 0.000 0.287 41 T C -2.411 172.262 174.700 -0.045 0.000 1.008 41 T CA -1.820 60.246 62.100 -0.056 0.000 1.067 41 T CB 1.379 70.225 68.868 -0.037 0.000 0.996 41 T HN -0.105 nan 8.240 nan 0.000 0.513 42 P HA 0.301 nan 4.420 nan 0.000 0.271 42 P C -0.283 177.006 177.300 -0.018 0.000 1.216 42 P CA -0.308 62.776 63.100 -0.025 0.000 0.771 42 P CB 0.349 32.050 31.700 0.002 0.000 0.864 43 E N 1.800 121.986 120.200 -0.022 0.000 2.376 43 E HA 0.078 4.421 4.350 -0.012 0.000 0.266 43 E C 0.072 176.659 176.600 -0.020 0.000 1.009 43 E CA 0.298 56.684 56.400 -0.023 0.000 0.902 43 E CB -0.016 29.668 29.700 -0.027 0.000 0.972 43 E HN 0.405 nan 8.360 nan 0.000 0.439 52 E N 1.839 122.017 120.200 -0.037 0.000 2.280 52 E HA 0.488 4.831 4.350 -0.012 0.000 0.264 52 E C -0.482 176.082 176.600 -0.060 0.000 1.064 52 E CA -1.132 55.244 56.400 -0.040 0.000 0.900 52 E CB 1.535 31.219 29.700 -0.026 0.000 1.123 52 E HN 0.469 nan 8.360 nan 0.000 0.418 53 K N 1.132 121.485 120.400 -0.077 0.000 2.416 53 K HA -0.061 4.252 4.320 -0.012 0.000 0.283 53 K C -1.065 175.484 176.600 -0.085 0.000 1.037 53 K CA 0.596 56.776 56.287 -0.178 0.000 0.995 53 K CB -0.206 32.186 32.500 -0.180 0.000 0.938 53 K HN 0.570 nan 8.250 nan 0.000 0.475 54 Y N 0.572 120.834 120.300 -0.063 0.000 4.943 54 Y HA -0.249 4.295 4.550 -0.010 0.000 0.258 54 Y C 1.328 177.190 175.900 -0.064 0.000 0.930 54 Y CA 1.140 59.198 58.100 -0.071 0.000 1.902 54 Y CB -1.891 36.505 38.460 -0.107 0.000 1.386 54 Y HN 0.783 nan 8.280 nan 0.000 0.558 55 G N 0.283 109.107 108.800 0.040 0.000 2.404 55 G HA2 -0.139 3.814 3.960 -0.012 0.000 0.214 55 G HA3 -0.139 3.814 3.960 -0.012 0.000 0.214 55 G C -0.266 174.648 174.900 0.023 0.000 1.189 55 G CA 1.361 46.473 45.100 0.020 0.000 0.789 55 G HN 0.404 nan 8.290 nan 0.000 0.533 56 P HA 0.037 nan 4.420 nan 0.000 0.226 56 P C 0.923 178.251 177.300 0.047 0.000 1.153 56 P CA 0.983 64.094 63.100 0.018 0.000 0.777 56 P CB 0.320 32.019 31.700 -0.003 0.000 0.794 57 E N 0.609 120.851 120.200 0.071 0.000 2.076 57 E HA -0.015 4.328 4.350 -0.012 0.000 0.190 57 E C 2.314 178.989 176.600 0.126 0.000 0.979 57 E CA 1.327 57.795 56.400 0.113 0.000 0.807 57 E CB -1.058 28.748 29.700 0.178 0.000 0.761 57 E HN 0.151 nan 8.360 nan 0.000 0.454 58 A N 0.317 123.189 122.820 0.087 0.000 1.969 58 A HA -0.133 4.180 4.320 -0.012 0.000 0.218 58 A C 2.247 179.900 177.584 0.116 0.000 1.169 58 A CA 1.611 53.685 52.037 0.063 0.000 0.635 58 A CB -0.433 18.567 19.000 0.001 0.000 0.810 58 A HN 0.175 nan 8.150 nan 0.000 0.445 59 S N 0.073 115.822 115.700 0.082 0.000 2.355 59 S HA 0.011 4.474 4.470 -0.012 0.000 0.222 59 S C 2.340 176.989 174.600 0.082 0.000 1.031 59 S CA 1.055 59.296 58.200 0.068 0.000 0.993 59 S CB -0.480 62.742 63.200 0.037 0.000 0.859 59 S HN 0.784 nan 8.310 nan 0.000 0.453 60 A N 1.061 123.935 122.820 0.089 0.000 1.908 60 A HA -0.091 4.222 4.320 -0.012 0.000 0.218 60 A C 1.896 179.532 177.584 0.086 0.000 1.181 60 A CA 1.442 53.523 52.037 0.074 0.000 0.627 60 A CB -0.854 18.190 19.000 0.074 0.000 0.818 60 A HN 0.476 nan 8.150 nan 0.000 0.445 61 F N 1.141 121.092 119.950 0.001 0.000 2.051 61 F HA -0.155 4.365 4.527 -0.011 0.000 0.296 61 F C 2.602 178.395 175.800 -0.011 0.000 1.122 61 F CA 2.435 60.433 58.000 -0.003 0.000 1.201 61 F CB -0.733 38.265 39.000 -0.003 0.000 0.978 61 F HN 0.208 nan 8.300 nan 0.000 0.472 62 T N 0.677 115.390 114.554 0.264 0.000 2.684 62 T HA -0.288 4.055 4.350 -0.012 0.000 0.267 62 T C 1.994 176.691 174.700 -0.006 0.000 1.036 62 T CA 1.917 64.094 62.100 0.128 0.000 1.148 62 T CB -0.429 68.514 68.868 0.124 0.000 0.863 62 T HN 0.245 nan 8.240 nan 0.000 0.436 63 K N 1.096 121.498 120.400 0.003 0.000 2.032 63 K HA -0.178 4.135 4.320 -0.012 0.000 0.209 63 K C 2.405 178.969 176.600 -0.060 0.000 1.048 63 K CA 1.604 57.879 56.287 -0.020 0.000 0.927 63 K CB -0.144 32.354 32.500 -0.004 0.000 0.712 63 K HN 0.200 nan 8.250 nan 0.000 0.441 64 K N 0.404 120.746 120.400 -0.096 0.000 2.057 64 K HA -0.154 4.159 4.320 -0.012 0.000 0.207 64 K C 2.234 178.728 176.600 -0.177 0.000 1.049 64 K CA 1.610 57.817 56.287 -0.134 0.000 0.931 64 K CB -0.106 32.295 32.500 -0.165 0.000 0.714 64 K HN 0.224 nan 8.250 nan 0.000 0.440 65 M N 0.835 120.278 119.600 -0.261 0.000 2.159 65 M HA -0.153 4.320 4.480 -0.012 0.000 0.263 65 M C 1.939 178.161 176.300 -0.130 0.000 1.063 65 M CA 1.589 56.740 55.300 -0.248 0.000 1.110 65 M CB 0.150 32.556 32.600 -0.324 0.000 1.374 65 M HN 0.183 nan 8.290 nan 0.000 0.411 66 V N -3.564 116.293 119.914 -0.095 0.000 2.725 66 V HA -0.022 4.091 4.120 -0.012 0.000 0.247 66 V C 1.510 177.576 176.094 -0.047 0.000 1.058 66 V CA 1.189 63.452 62.300 -0.060 0.000 1.080 66 V CB -0.842 30.953 31.823 -0.047 0.000 0.713 66 V HN 0.413 nan 8.190 nan 0.000 0.465 67 E N 1.150 121.321 120.200 -0.049 0.000 2.208 67 E HA -0.077 4.266 4.350 -0.012 0.000 0.193 67 E C 1.524 178.101 176.600 -0.038 0.000 0.988 67 E CA 1.091 57.470 56.400 -0.036 0.000 0.828 67 E CB -0.110 29.570 29.700 -0.033 0.000 0.763 67 E HN 0.610 nan 8.360 nan 0.000 0.478 68 N N 0.400 119.069 118.700 -0.052 0.000 2.373 68 N HA 0.053 4.786 4.740 -0.012 0.000 0.181 68 N C 0.031 175.517 175.510 -0.039 0.000 1.082 68 N CA 0.140 53.162 53.050 -0.047 0.000 0.885 68 N CB 0.406 38.856 38.487 -0.061 0.000 0.977 68 N HN -0.006 nan 8.380 nan 0.000 0.462 69 A N 0.984 123.780 122.820 -0.039 0.000 2.425 69 A HA 0.163 4.476 4.320 -0.012 0.000 0.249 69 A C 1.122 178.696 177.584 -0.016 0.000 1.084 69 A CA -0.140 51.881 52.037 -0.027 0.000 0.781 69 A CB 0.686 19.671 19.000 -0.026 0.000 1.019 69 A HN 0.082 nan 8.150 nan 0.000 0.490 70 K N 0.549 120.942 120.400 -0.011 0.000 2.243 70 K HA 0.022 4.335 4.320 -0.012 0.000 0.201 70 K C -0.156 176.443 176.600 -0.001 0.000 1.051 70 K CA 1.007 57.291 56.287 -0.006 0.000 0.970 70 K CB 0.074 32.572 32.500 -0.004 0.000 0.755 70 K HN 0.611 nan 8.250 nan 0.000 0.465 71 K N 1.191 121.591 120.400 0.001 0.000 2.507 71 K HA 0.350 4.663 4.320 -0.012 0.000 0.251 71 K C -1.141 175.465 176.600 0.011 0.000 0.943 71 K CA -0.523 55.768 56.287 0.006 0.000 0.794 71 K CB 2.189 34.694 32.500 0.008 0.000 1.188 71 K HN -0.155 nan 8.250 nan 0.000 0.428 72 I N 2.486 123.060 120.570 0.007 0.000 2.441 72 I HA 0.385 4.548 4.170 -0.012 0.000 0.295 72 I C -0.160 175.962 176.117 0.009 0.000 0.994 72 I CA -0.538 60.762 61.300 0.000 0.000 1.144 72 I CB 1.683 39.666 38.000 -0.028 0.000 1.314 72 I HN 0.668 nan 8.210 nan 0.000 0.445 73 E N 3.975 124.193 120.200 0.030 0.000 2.331 73 E HA 0.558 4.901 4.350 -0.012 0.000 0.275 73 E C -1.217 175.397 176.600 0.024 0.000 0.895 73 E CA -0.756 55.667 56.400 0.039 0.000 0.753 73 E CB 3.353 33.083 29.700 0.049 0.000 1.216 73 E HN 0.424 nan 8.360 nan 0.000 0.434 74 V N -0.665 119.204 119.914 -0.075 0.000 2.581 74 V HA 0.646 4.759 4.120 -0.012 0.000 0.303 74 V C -0.466 175.549 176.094 -0.131 0.000 1.041 74 V CA -0.604 61.545 62.300 -0.252 0.000 0.907 74 V CB 1.758 33.156 31.823 -0.709 0.000 0.994 74 V HN 0.803 nan 8.190 nan 0.000 0.442 75 E N 3.223 123.366 120.200 -0.096 0.000 2.316 75 E HA 0.449 4.792 4.350 -0.012 0.000 0.254 75 E C -1.556 175.038 176.600 -0.010 0.000 0.902 75 E CA -0.630 55.800 56.400 0.050 0.000 0.801 75 E CB 1.157 31.080 29.700 0.371 0.000 1.270 75 E HN 0.678 nan 8.360 nan 0.000 0.414 76 F N 2.079 122.055 119.950 0.043 0.000 2.450 76 F HA 0.139 4.659 4.527 -0.011 0.000 0.339 76 F C 1.317 177.173 175.800 0.093 0.000 1.146 76 F CA 0.250 58.270 58.000 0.034 0.000 1.267 76 F CB 0.528 39.537 39.000 0.016 0.000 1.178 76 F HN 0.483 nan 8.300 nan 0.000 0.585 77 D N 0.780 121.332 120.400 0.254 0.000 2.507 77 D HA 0.138 4.771 4.640 -0.012 0.000 0.280 77 D C 0.910 177.319 176.300 0.181 0.000 1.219 77 D CA -0.280 53.855 54.000 0.224 0.000 1.085 77 D CB 0.884 41.783 40.800 0.166 0.000 1.134 77 D HN 0.557 nan 8.370 nan 0.000 0.583 78 K N -0.553 119.925 120.400 0.131 0.000 2.418 78 K HA 0.186 4.499 4.320 -0.012 0.000 0.195 78 K C 1.099 177.737 176.600 0.065 0.000 1.035 78 K CA -0.137 56.207 56.287 0.095 0.000 1.003 78 K CB 0.130 32.673 32.500 0.072 0.000 0.793 78 K HN 0.218 nan 8.250 nan 0.000 0.494 79 G N 1.308 110.145 108.800 0.062 0.000 2.582 79 G HA2 0.064 4.017 3.960 -0.012 0.000 0.232 79 G HA3 0.064 4.017 3.960 -0.012 0.000 0.232 79 G C -0.858 174.058 174.900 0.026 0.000 1.458 79 G CA -0.658 44.456 45.100 0.023 0.000 1.062 79 G HN 0.215 nan 8.290 nan 0.000 0.566 80 Q N -0.040 119.757 119.800 -0.003 0.000 2.311 80 Q HA 0.148 4.481 4.340 -0.012 0.000 0.272 80 Q C 1.031 177.088 176.000 0.095 0.000 1.012 80 Q CA -0.165 55.647 55.803 0.016 0.000 0.891 80 Q CB 0.990 29.712 28.738 -0.027 0.000 1.201 80 Q HN 0.352 nan 8.270 nan 0.000 0.391 81 R N 0.733 121.269 120.500 0.060 0.000 2.300 81 R HA 0.052 4.385 4.340 -0.012 0.000 0.199 81 R C 0.603 176.983 176.300 0.134 0.000 0.920 81 R CA 0.387 56.552 56.100 0.109 0.000 1.046 81 R CB 0.017 30.205 30.300 -0.187 0.000 0.984 81 R HN 0.705 nan 8.270 nan 0.000 0.493 82 T N -1.127 113.482 114.554 0.092 0.000 2.883 82 T HA 0.359 4.702 4.350 -0.012 0.000 0.301 82 T C -0.909 173.854 174.700 0.105 0.000 1.158 82 T CA -1.085 61.055 62.100 0.067 0.000 1.007 82 T CB 2.756 71.628 68.868 0.005 0.000 1.186 82 T HN 0.021 nan 8.240 nan 0.000 0.499 83 D N 0.663 121.099 120.400 0.061 0.000 2.529 83 D HA 0.306 4.939 4.640 -0.012 0.000 0.273 83 D C 1.387 177.682 176.300 -0.008 0.000 1.197 83 D CA -0.915 53.109 54.000 0.040 0.000 1.070 83 D CB 0.731 41.498 40.800 -0.055 0.000 1.134 83 D HN 0.545 nan 8.370 nan 0.000 0.590 84 K N -0.205 120.135 120.400 -0.100 0.000 2.280 84 K HA -0.183 4.130 4.320 -0.012 0.000 0.202 84 K C 1.014 177.419 176.600 -0.325 0.000 1.047 84 K CA 1.256 57.399 56.287 -0.240 0.000 0.942 84 K CB -0.975 31.318 32.500 -0.345 0.000 0.739 84 K HN 0.533 nan 8.250 nan 0.000 0.457 85 Y N 0.723 121.004 120.300 -0.030 0.000 2.461 85 Y HA 0.272 4.814 4.550 -0.012 0.000 0.277 85 Y C 1.474 177.352 175.900 -0.035 0.000 1.182 85 Y CA 0.286 58.367 58.100 -0.032 0.000 1.276 85 Y CB 0.181 38.617 38.460 -0.041 0.000 1.087 85 Y HN 0.380 nan 8.280 nan 0.000 0.519 86 G N 0.745 109.581 108.800 0.059 0.000 2.143 86 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.249 86 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.249 86 G C 0.278 175.168 174.900 -0.015 0.000 0.981 86 G CA -0.366 44.744 45.100 0.016 0.000 0.665 86 G HN 0.330 nan 8.290 nan 0.000 0.528 87 R N 0.508 121.007 120.500 -0.001 0.000 2.340 87 R HA 0.475 4.808 4.340 -0.012 0.000 0.300 87 R C 1.118 177.346 176.300 -0.119 0.000 1.069 87 R CA 0.135 56.192 56.100 -0.071 0.000 0.984 87 R CB 0.868 31.154 30.300 -0.024 0.000 1.003 87 R HN 0.284 nan 8.270 nan 0.000 0.459 88 G N 3.198 111.803 108.800 -0.325 0.000 2.398 88 G HA2 0.191 4.144 3.960 -0.012 0.000 0.246 88 G HA3 0.191 4.144 3.960 -0.012 0.000 0.246 88 G C -0.166 174.708 174.900 -0.043 0.000 1.289 88 G CA -0.529 44.401 45.100 -0.283 0.000 0.869 88 G HN 0.410 nan 8.290 nan 0.000 0.543 89 L N 2.134 123.443 121.223 0.143 0.000 2.277 89 L HA 0.644 4.977 4.340 -0.012 0.000 0.284 89 L C 0.479 177.334 176.870 -0.025 0.000 1.028 89 L CA -0.325 54.558 54.840 0.072 0.000 0.835 89 L CB 0.914 43.043 42.059 0.116 0.000 1.215 89 L HN 0.711 nan 8.230 nan 0.000 0.425 90 A N 2.586 125.298 122.820 -0.179 0.000 2.557 90 A HA 0.747 5.060 4.320 -0.012 0.000 0.292 90 A C -1.973 175.372 177.584 -0.399 0.000 1.139 90 A CA -0.519 51.280 52.037 -0.396 0.000 0.665 90 A CB 1.046 19.655 19.000 -0.652 0.000 1.285 90 A HN 0.394 nan 8.150 nan 0.000 0.433 91 Y N 0.783 121.009 120.300 -0.123 0.000 2.335 91 Y HA 0.520 5.063 4.550 -0.011 0.000 0.339 91 Y C 0.235 175.958 175.900 -0.294 0.000 0.987 91 Y CA -0.768 57.230 58.100 -0.171 0.000 1.140 91 Y CB 1.000 39.418 38.460 -0.070 0.000 1.173 91 Y HN 0.317 nan 8.280 nan 0.000 0.486 92 I N 4.603 125.037 120.570 -0.226 0.000 2.331 92 I HA 0.183 4.346 4.170 -0.012 0.000 0.292 92 I C -0.712 175.185 176.117 -0.367 0.000 0.998 92 I CA -1.328 59.823 61.300 -0.249 0.000 1.267 92 I CB 0.341 38.218 38.000 -0.205 0.000 1.386 92 I HN 0.521 nan 8.210 nan 0.000 0.476 93 Y N 3.887 124.144 120.300 -0.072 0.000 2.331 93 Y HA 0.602 5.145 4.550 -0.012 0.000 0.338 93 Y C 0.425 176.291 175.900 -0.056 0.000 0.992 93 Y CA -0.829 57.240 58.100 -0.052 0.000 1.121 93 Y CB 1.892 40.324 38.460 -0.047 0.000 1.184 93 Y HN 0.640 nan 8.280 nan 0.000 0.469 94 A N 2.911 125.771 122.820 0.066 0.000 2.293 94 A HA 0.495 4.808 4.320 -0.012 0.000 0.312 94 A C -0.577 177.029 177.584 0.038 0.000 1.309 94 A CA -0.734 51.316 52.037 0.022 0.000 0.839 94 A CB -0.006 18.978 19.000 -0.027 0.000 1.155 94 A HN 0.886 nan 8.150 nan 0.000 0.501 95 D N 2.177 122.600 120.400 0.037 0.000 2.737 95 D HA -0.207 4.426 4.640 -0.012 0.000 0.238 95 D C 1.291 177.617 176.300 0.044 0.000 1.157 95 D CA 2.449 56.465 54.000 0.027 0.000 0.694 95 D CB -1.169 39.635 40.800 0.007 0.000 1.021 95 D HN 1.810 nan 8.370 nan 0.000 0.420 96 G N -0.732 108.112 108.800 0.074 0.000 2.328 96 G HA2 -0.412 3.541 3.960 -0.012 0.000 0.256 96 G HA3 -0.412 3.541 3.960 -0.012 0.000 0.256 96 G C 0.418 175.431 174.900 0.188 0.000 1.014 96 G CA 0.958 46.109 45.100 0.085 0.000 0.620 96 G HN 0.452 nan 8.290 nan 0.000 0.530 97 K N 0.716 121.201 120.400 0.141 0.000 2.227 97 K HA 0.609 4.922 4.320 -0.012 0.000 0.280 97 K C 0.525 177.156 176.600 0.050 0.000 1.041 97 K CA -0.329 56.019 56.287 0.101 0.000 0.905 97 K CB 1.234 33.758 32.500 0.040 0.000 1.068 97 K HN 0.296 nan 8.250 nan 0.000 0.470 98 M N 4.890 124.448 119.600 -0.069 0.000 2.251 98 M HA -0.017 4.456 4.480 -0.012 0.000 0.346 98 M C 0.467 176.641 176.300 -0.210 0.000 1.499 98 M CA -0.010 55.016 55.300 -0.458 0.000 1.128 98 M CB 0.633 32.872 32.600 -0.602 0.000 1.809 98 M HN 0.487 nan 8.290 nan 0.000 0.464 99 V N 5.018 124.821 119.914 -0.184 0.000 2.407 99 V HA -0.308 3.805 4.120 -0.012 0.000 0.248 99 V C 1.635 177.728 176.094 -0.001 0.000 1.055 99 V CA 2.217 64.498 62.300 -0.031 0.000 1.049 99 V CB -1.141 30.663 31.823 -0.031 0.000 0.662 99 V HN 0.828 nan 8.190 nan 0.000 0.455 100 N N 0.326 118.992 118.700 -0.056 0.000 2.036 100 N HA -0.209 4.524 4.740 -0.012 0.000 0.195 100 N C 1.948 177.454 175.510 -0.008 0.000 1.037 100 N CA 1.651 54.699 53.050 -0.003 0.000 0.855 100 N CB -0.386 38.145 38.487 0.072 0.000 1.033 100 N HN 0.489 nan 8.380 nan 0.000 0.423 101 E N 0.849 121.021 120.200 -0.046 0.000 2.047 101 E HA -0.087 4.256 4.350 -0.012 0.000 0.191 101 E C 1.867 178.458 176.600 -0.015 0.000 0.987 101 E CA 1.078 57.455 56.400 -0.039 0.000 0.799 101 E CB -0.256 29.397 29.700 -0.078 0.000 0.752 101 E HN 0.310 nan 8.360 nan 0.000 0.449 102 A N 1.501 124.335 122.820 0.023 0.000 1.917 102 A HA -0.196 4.117 4.320 -0.012 0.000 0.219 102 A C 2.487 180.044 177.584 -0.045 0.000 1.182 102 A CA 1.547 53.644 52.037 0.100 0.000 0.633 102 A CB -0.805 18.359 19.000 0.274 0.000 0.819 102 A HN 0.320 nan 8.150 nan 0.000 0.448 103 L N -0.863 120.302 121.223 -0.097 0.000 2.017 103 L HA -0.167 4.166 4.340 -0.012 0.000 0.208 103 L C 2.591 179.318 176.870 -0.238 0.000 1.073 103 L CA 1.277 55.924 54.840 -0.321 0.000 0.745 103 L CB -0.550 41.420 42.059 -0.148 0.000 0.894 103 L HN 0.272 nan 8.230 nan 0.000 0.432 104 V N -0.274 119.580 119.914 -0.100 0.000 2.295 104 V HA -0.277 3.836 4.120 -0.012 0.000 0.246 104 V C 2.641 178.726 176.094 -0.015 0.000 1.049 104 V CA 1.794 64.077 62.300 -0.028 0.000 1.024 104 V CB -0.603 31.229 31.823 0.016 0.000 0.648 104 V HN 0.404 nan 8.190 nan 0.000 0.447 105 R N 0.565 121.043 120.500 -0.037 0.000 2.127 105 R HA -0.183 4.150 4.340 -0.012 0.000 0.238 105 R C 2.070 178.345 176.300 -0.040 0.000 1.134 105 R CA 1.613 57.698 56.100 -0.025 0.000 0.975 105 R CB -0.609 29.683 30.300 -0.014 0.000 0.865 105 R HN 0.494 nan 8.270 nan 0.000 0.447 106 Q N -0.849 118.878 119.800 -0.121 0.000 2.444 106 Q HA 0.183 4.516 4.340 -0.012 0.000 0.206 106 Q C 0.435 176.341 176.000 -0.156 0.000 0.948 106 Q CA 0.846 56.548 55.803 -0.167 0.000 0.946 106 Q CB 0.238 28.747 28.738 -0.382 0.000 1.027 106 Q HN 0.510 nan 8.270 nan 0.000 0.513 107 G N 0.131 108.883 108.800 -0.080 0.000 2.176 107 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.252 107 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.252 107 G C 0.255 174.968 174.900 -0.312 0.000 1.024 107 G CA 0.556 45.627 45.100 -0.049 0.000 0.755 107 G HN 0.407 nan 8.290 nan 0.000 0.507 108 L N -0.552 120.485 121.223 -0.310 0.000 2.769 108 L HA 0.659 4.992 4.340 -0.012 0.000 0.240 108 L C 1.039 177.759 176.870 -0.251 0.000 1.163 108 L CA 0.577 55.220 54.840 -0.328 0.000 0.962 108 L CB 0.204 42.054 42.059 -0.348 0.000 1.258 108 L HN 0.650 nan 8.230 nan 0.000 0.513 109 A N 0.094 122.778 122.820 -0.226 0.000 2.605 109 A HA 0.613 4.926 4.320 -0.012 0.000 0.294 109 A C -1.421 176.103 177.584 -0.101 0.000 1.062 109 A CA -0.698 51.246 52.037 -0.156 0.000 0.682 109 A CB 1.694 20.636 19.000 -0.096 0.000 1.278 109 A HN -0.035 nan 8.150 nan 0.000 0.410 110 K N 0.725 121.072 120.400 -0.088 0.000 2.118 110 K HA 0.661 4.974 4.320 -0.012 0.000 0.254 110 K C -0.868 175.752 176.600 0.033 0.000 0.961 110 K CA -0.369 55.920 56.287 0.003 0.000 0.876 110 K CB 1.590 34.045 32.500 -0.074 0.000 1.077 110 K HN 0.565 nan 8.250 nan 0.000 0.440 111 V N 3.914 123.869 119.914 0.069 0.000 2.470 111 V HA 0.332 4.445 4.120 -0.012 0.000 0.276 111 V C 0.425 176.523 176.094 0.007 0.000 1.040 111 V CA -0.116 62.212 62.300 0.047 0.000 1.008 111 V CB 0.354 32.207 31.823 0.051 0.000 0.990 111 V HN 0.936 nan 8.190 nan 0.000 0.477 112 A N 5.302 128.145 122.820 0.039 0.000 2.313 112 A HA 0.598 4.911 4.320 -0.012 0.000 0.261 112 A C -0.508 177.145 177.584 0.114 0.000 1.090 112 A CA -0.334 51.746 52.037 0.073 0.000 0.807 112 A CB 0.114 19.180 19.000 0.112 0.000 1.055 112 A HN 0.690 nan 8.150 nan 0.000 0.492 113 Y N 0.132 120.471 120.300 0.065 0.000 2.397 113 Y HA 0.280 4.824 4.550 -0.010 0.000 0.335 113 Y C 0.896 176.856 175.900 0.100 0.000 1.213 113 Y CA -0.165 57.980 58.100 0.076 0.000 1.391 113 Y CB 0.137 38.642 38.460 0.074 0.000 1.293 113 Y HN 0.318 nan 8.280 nan 0.000 0.557 114 V N 3.711 123.782 119.914 0.262 0.000 2.673 114 V HA -0.157 3.956 4.120 -0.012 0.000 0.303 114 V C -0.457 175.774 176.094 0.228 0.000 1.046 114 V CA 0.048 62.469 62.300 0.202 0.000 1.126 114 V CB -0.428 31.479 31.823 0.140 0.000 0.934 114 V HN 0.629 nan 8.190 nan 0.000 0.487 115 Y N 5.615 125.956 120.300 0.067 0.000 2.335 115 Y HA 0.414 4.957 4.550 -0.012 0.000 0.338 115 Y C 0.670 176.587 175.900 0.029 0.000 0.977 115 Y CA -1.621 56.503 58.100 0.039 0.000 1.114 115 Y CB 0.999 39.478 38.460 0.031 0.000 1.182 115 Y HN 0.649 nan 8.280 nan 0.000 0.463 116 K N 4.500 124.589 120.400 -0.518 0.000 3.100 116 K HA -0.227 4.086 4.320 -0.012 0.000 0.261 116 K C 0.864 177.361 176.600 -0.173 0.000 0.920 116 K CA 1.148 57.168 56.287 -0.444 0.000 0.683 116 K CB -1.974 30.089 32.500 -0.729 0.000 1.349 116 K HN 1.404 nan 8.250 nan 0.000 0.473 117 G N -0.196 108.560 108.800 -0.074 0.000 2.143 117 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.249 117 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.249 117 G C -0.171 174.746 174.900 0.028 0.000 0.981 117 G CA 0.108 45.199 45.100 -0.015 0.000 0.665 117 G HN 0.389 nan 8.290 nan 0.000 0.528 118 N N 1.260 119.991 118.700 0.053 0.000 2.767 118 N HA 0.290 5.023 4.740 -0.012 0.000 0.238 118 N C 0.658 176.243 175.510 0.125 0.000 1.083 118 N CA 0.301 53.406 53.050 0.090 0.000 0.964 118 N CB 0.710 39.249 38.487 0.088 0.000 1.252 118 N HN 0.663 nan 8.380 nan 0.000 0.512 119 N N -1.035 117.735 118.700 0.118 0.000 2.184 119 N HA 0.014 4.747 4.740 -0.012 0.000 0.234 119 N C 0.713 176.275 175.510 0.087 0.000 1.282 119 N CA -0.272 52.852 53.050 0.123 0.000 0.877 119 N CB -0.135 38.404 38.487 0.086 0.000 1.184 119 N HN -0.091 nan 8.380 nan 0.000 0.510 120 T N 0.012 114.593 114.554 0.044 0.000 2.685 120 T HA -0.162 4.181 4.350 -0.012 0.000 0.268 120 T C 0.483 175.014 174.700 -0.282 0.000 1.034 120 T CA 1.536 63.538 62.100 -0.164 0.000 1.149 120 T CB -0.318 68.358 68.868 -0.321 0.000 0.860 120 T HN 0.448 nan 8.240 nan 0.000 0.449 121 H N 0.133 119.221 119.070 0.030 0.000 2.505 121 H HA 0.310 4.858 4.556 -0.012 0.000 0.286 121 H C 1.834 177.177 175.328 0.024 0.000 1.072 121 H CA -0.221 55.778 56.048 -0.082 0.000 1.141 121 H CB 0.042 29.568 29.762 -0.394 0.000 1.550 121 H HN 0.516 nan 8.280 nan 0.000 0.547 122 E N 0.932 121.224 120.200 0.154 0.000 2.110 122 E HA -0.166 4.177 4.350 -0.012 0.000 0.193 122 E C 1.304 177.954 176.600 0.083 0.000 0.988 122 E CA 0.766 57.242 56.400 0.127 0.000 0.804 122 E CB 0.508 30.274 29.700 0.109 0.000 0.745 122 E HN 0.263 nan 8.360 nan 0.000 0.458 123 Q N 0.476 120.316 119.800 0.068 0.000 2.079 123 Q HA -0.139 4.194 4.340 -0.012 0.000 0.200 123 Q C 2.327 178.349 176.000 0.036 0.000 0.974 123 Q CA 0.735 56.564 55.803 0.043 0.000 0.840 123 Q CB -0.509 28.250 28.738 0.035 0.000 0.898 123 Q HN 0.314 nan 8.270 nan 0.000 0.430 124 L N 0.374 121.627 121.223 0.049 0.000 2.012 124 L HA -0.177 4.156 4.340 -0.012 0.000 0.210 124 L C 1.914 178.792 176.870 0.013 0.000 1.073 124 L CA 1.632 56.486 54.840 0.023 0.000 0.748 124 L CB -0.914 41.153 42.059 0.013 0.000 0.891 124 L HN 0.128 nan 8.230 nan 0.000 0.431 125 L N -0.360 120.884 121.223 0.035 0.000 2.093 125 L HA -0.097 4.236 4.340 -0.012 0.000 0.208 125 L C 2.750 179.636 176.870 0.027 0.000 1.085 125 L CA 1.353 56.214 54.840 0.035 0.000 0.755 125 L CB -1.209 40.894 42.059 0.074 0.000 0.904 125 L HN 0.259 nan 8.230 nan 0.000 0.435 126 R N -0.012 120.504 120.500 0.026 0.000 2.073 126 R HA -0.105 4.228 4.340 -0.012 0.000 0.234 126 R C 2.155 178.442 176.300 -0.021 0.000 1.134 126 R CA 0.928 57.031 56.100 0.006 0.000 0.952 126 R CB -0.463 29.840 30.300 0.006 0.000 0.850 126 R HN 0.364 nan 8.270 nan 0.000 0.433 127 K N 0.468 120.857 120.400 -0.017 0.000 2.020 127 K HA -0.071 4.242 4.320 -0.012 0.000 0.212 127 K C 2.187 178.760 176.600 -0.045 0.000 1.050 127 K CA 1.562 57.830 56.287 -0.033 0.000 0.929 127 K CB -0.494 31.993 32.500 -0.021 0.000 0.714 127 K HN 0.066 nan 8.250 nan 0.000 0.443 128 S N 1.303 116.986 115.700 -0.029 0.000 2.374 128 S HA -0.206 4.257 4.470 -0.012 0.000 0.227 128 S C 1.988 176.565 174.600 -0.039 0.000 1.037 128 S CA 1.542 59.724 58.200 -0.029 0.000 1.024 128 S CB -0.214 62.978 63.200 -0.014 0.000 0.861 128 S HN 0.425 nan 8.310 nan 0.000 0.456 129 E N 1.098 121.283 120.200 -0.025 0.000 2.077 129 E HA -0.157 4.186 4.350 -0.012 0.000 0.193 129 E C 2.174 178.640 176.600 -0.222 0.000 0.989 129 E CA 0.966 57.351 56.400 -0.025 0.000 0.800 129 E CB -0.248 29.482 29.700 0.050 0.000 0.746 129 E HN 0.483 nan 8.360 nan 0.000 0.452 130 A N 0.906 123.609 122.820 -0.195 0.000 1.883 130 A HA -0.274 4.039 4.320 -0.012 0.000 0.217 130 A C 2.158 179.591 177.584 -0.251 0.000 1.186 130 A CA 1.880 53.767 52.037 -0.250 0.000 0.624 130 A CB -0.766 18.140 19.000 -0.157 0.000 0.822 130 A HN 0.296 nan 8.150 nan 0.000 0.444 131 Q N -0.089 119.614 119.800 -0.161 0.000 2.096 131 Q HA -0.114 4.219 4.340 -0.012 0.000 0.204 131 Q C 2.056 177.968 176.000 -0.147 0.000 0.982 131 Q CA 2.416 58.143 55.803 -0.127 0.000 0.850 131 Q CB -0.716 27.977 28.738 -0.076 0.000 0.901 131 Q HN 0.580 nan 8.270 nan 0.000 0.422 132 A N 0.093 122.820 122.820 -0.155 0.000 1.930 132 A HA -0.183 4.130 4.320 -0.012 0.000 0.217 132 A C 2.010 179.418 177.584 -0.293 0.000 1.175 132 A CA 1.614 53.587 52.037 -0.106 0.000 0.627 132 A CB -0.402 18.642 19.000 0.075 0.000 0.815 132 A HN 0.379 nan 8.150 nan 0.000 0.443 133 K N -0.378 119.585 120.400 -0.729 0.000 2.026 133 K HA -0.151 4.162 4.320 -0.012 0.000 0.208 133 K C 2.215 178.598 176.600 -0.363 0.000 1.048 133 K CA 1.642 57.379 56.287 -0.916 0.000 0.929 133 K CB -0.169 31.690 32.500 -1.069 0.000 0.713 133 K HN 0.468 nan 8.250 nan 0.000 0.439 134 K N 1.457 121.691 120.400 -0.277 0.000 2.074 134 K HA -0.196 4.117 4.320 -0.012 0.000 0.209 134 K C 1.197 177.739 176.600 -0.097 0.000 1.048 134 K CA 1.736 57.929 56.287 -0.156 0.000 0.926 134 K CB 0.106 32.528 32.500 -0.130 0.000 0.713 134 K HN 0.174 nan 8.250 nan 0.000 0.444 135 E N 0.439 120.589 120.200 -0.084 0.000 2.476 135 E HA 0.009 4.352 4.350 -0.012 0.000 0.191 135 E C -0.683 175.913 176.600 -0.006 0.000 1.064 135 E CA -0.054 56.324 56.400 -0.037 0.000 0.866 135 E CB 0.284 29.968 29.700 -0.027 0.000 0.952 135 E HN 0.167 nan 8.360 nan 0.000 0.492 136 K N 1.136 121.534 120.400 -0.003 0.000 3.490 136 K HA -0.200 4.113 4.320 -0.012 0.000 0.273 136 K C -0.615 176.043 176.600 0.096 0.000 0.916 136 K CA 0.264 56.594 56.287 0.072 0.000 0.718 136 K CB -1.365 31.168 32.500 0.054 0.000 1.477 136 K HN 0.282 nan 8.250 nan 0.000 0.452 137 L N 1.490 122.791 121.223 0.131 0.000 2.305 137 L HA 0.103 4.436 4.340 -0.012 0.000 0.281 137 L C 1.578 178.428 176.870 -0.033 0.000 1.085 137 L CA -0.228 54.650 54.840 0.064 0.000 0.813 137 L CB 0.714 42.805 42.059 0.054 0.000 1.157 137 L HN 0.446 nan 8.230 nan 0.000 0.436 138 N N 2.223 120.806 118.700 -0.194 0.000 1.574 138 N HA -0.379 4.354 4.740 -0.012 0.000 0.142 138 N C 1.218 176.219 175.510 -0.849 0.000 0.334 138 N CA 2.508 55.172 53.050 -0.644 0.000 1.233 138 N CB -0.699 37.269 38.487 -0.865 0.000 1.379 138 N HN 0.499 nan 8.380 nan 0.000 0.418 139 I N 0.485 120.469 120.570 -0.978 0.000 2.315 139 I HA -0.204 3.959 4.170 -0.012 0.000 0.251 139 I C 1.988 177.784 176.117 -0.534 0.000 1.125 139 I CA 1.515 62.334 61.300 -0.801 0.000 1.392 139 I CB -0.441 36.962 38.000 -0.994 0.000 1.065 139 I HN 0.407 nan 8.210 nan 0.000 0.424 140 W N 0.290 121.482 121.300 -0.180 0.000 3.353 140 W HA 0.242 4.900 4.660 -0.003 0.000 0.304 140 W C 1.531 178.012 176.519 -0.063 0.000 1.273 140 W CA -0.104 57.182 57.345 -0.098 0.000 1.773 140 W CB -0.667 28.736 29.460 -0.095 0.000 1.095 140 W HN -0.030 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.767 115.700 0.112 0.000 2.498 141 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 141 S CA 0.000 58.259 58.200 0.099 0.000 1.107 141 S CB 0.000 63.251 63.200 0.085 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517