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 2qux_1_K DATA FIRST_RESID -1 DATA SEQUENCE SMSKTIVLSV GEATRTLTEI QSTADRQIFE EKVGPLVGRL RLTASLRQNG DATA SEQUENCE AKTAYRVNLK LDQADVVXSG XXXXXXLPKV RYTQVWSHDV TIVANSTEAS DATA SEQUENCE RKSLYDLTKS LVATSQVEDL VVNLVPLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.600 174.600 0.001 0.000 1.055 -1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 -1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 0 M N 3.046 122.645 119.600 -0.002 0.000 2.200 0 M HA 0.062 4.542 4.480 0.000 0.000 0.261 0 M C 1.215 177.510 176.300 -0.007 0.000 1.074 0 M CA 1.662 56.959 55.300 -0.006 0.000 1.098 0 M CB -0.739 31.855 32.600 -0.009 0.000 1.268 0 M HN 0.510 nan 8.290 nan 0.000 0.432 1 S N 1.221 116.918 115.700 -0.005 0.000 2.531 1 S HA 0.258 4.728 4.470 0.000 0.000 0.279 1 S C -0.223 174.386 174.600 0.014 0.000 1.305 1 S CA -0.630 57.566 58.200 -0.007 0.000 1.058 1 S CB 0.224 63.421 63.200 -0.005 0.000 0.899 1 S HN 0.226 nan 8.310 nan 0.000 0.493 2 K N 2.142 122.552 120.400 0.017 0.000 2.143 2 K HA 0.531 4.851 4.320 0.000 0.000 0.272 2 K C 0.125 176.839 176.600 0.191 0.000 1.001 2 K CA -0.443 55.894 56.287 0.084 0.000 0.915 2 K CB 1.487 34.039 32.500 0.087 0.000 1.047 2 K HN 0.892 nan 8.250 nan 0.000 0.458 3 T N -0.767 113.911 114.554 0.206 0.000 2.906 3 T HA 0.608 4.958 4.350 0.000 0.000 0.295 3 T C -0.695 174.059 174.700 0.091 0.000 1.075 3 T CA -0.884 61.337 62.100 0.201 0.000 1.005 3 T CB 1.109 70.033 68.868 0.094 0.000 1.136 3 T HN 0.532 nan 8.240 nan 0.000 0.498 4 I N 1.933 122.487 120.570 -0.026 0.000 2.499 4 I HA 0.599 4.769 4.170 0.000 0.000 0.288 4 I C -1.467 174.599 176.117 -0.086 0.000 1.048 4 I CA -1.175 60.036 61.300 -0.148 0.000 1.062 4 I CB 1.585 39.357 38.000 -0.379 0.000 1.238 4 I HN 0.574 nan 8.210 nan 0.000 0.426 5 V N 8.108 127.984 119.914 -0.063 0.000 2.347 5 V HA 0.380 4.500 4.120 0.000 0.000 0.280 5 V C 0.026 176.088 176.094 -0.052 0.000 1.021 5 V CA -0.541 61.734 62.300 -0.042 0.000 0.847 5 V CB 1.357 33.165 31.823 -0.024 0.000 0.990 5 V HN 0.513 nan 8.190 nan 0.000 0.444 6 L N 3.954 125.147 121.223 -0.050 0.000 2.275 6 L HA 0.475 4.815 4.340 0.000 0.000 0.288 6 L C 0.337 177.186 176.870 -0.035 0.000 1.046 6 L CA -0.121 54.688 54.840 -0.051 0.000 0.805 6 L CB 1.509 43.534 42.059 -0.057 0.000 1.193 6 L HN 0.540 nan 8.230 nan 0.000 0.426 7 S N 2.860 118.539 115.700 -0.034 0.000 2.415 7 S HA 0.291 4.761 4.470 0.000 0.000 0.313 7 S C 0.033 174.619 174.600 -0.024 0.000 1.067 7 S CA -0.519 57.666 58.200 -0.024 0.000 1.099 7 S CB 0.928 64.115 63.200 -0.021 0.000 0.991 7 S HN 0.310 nan 8.310 nan 0.000 0.491 8 V N 4.356 124.259 119.914 -0.019 0.000 2.304 8 V HA 0.539 4.659 4.120 0.000 0.000 0.262 8 V C 1.261 177.350 176.094 -0.009 0.000 1.061 8 V CA 0.530 62.821 62.300 -0.015 0.000 0.872 8 V CB -0.355 31.461 31.823 -0.011 0.000 1.077 8 V HN 1.134 nan 8.190 nan 0.000 0.480 9 G N 5.611 114.406 108.800 -0.009 0.000 2.675 9 G HA2 -0.339 3.621 3.960 0.000 0.000 0.312 9 G HA3 -0.339 3.621 3.960 0.000 0.000 0.312 9 G C 0.523 175.419 174.900 -0.006 0.000 1.186 9 G CA 0.762 45.859 45.100 -0.006 0.000 0.965 9 G HN 0.683 nan 8.290 nan 0.000 0.548 10 E N 1.286 121.484 120.200 -0.004 0.000 2.812 10 E HA 0.639 4.989 4.350 0.000 0.000 0.211 10 E C 0.633 177.231 176.600 -0.004 0.000 0.986 10 E CA 0.840 57.238 56.400 -0.004 0.000 1.119 10 E CB 0.411 30.110 29.700 -0.003 0.000 1.046 10 E HN 0.945 nan 8.360 nan 0.000 0.474 11 A N 0.222 123.040 122.820 -0.004 0.000 2.304 11 A HA 0.640 4.961 4.320 0.000 0.000 0.301 11 A C 0.189 177.769 177.584 -0.007 0.000 1.132 11 A CA -0.317 51.718 52.037 -0.004 0.000 0.819 11 A CB 0.587 19.586 19.000 -0.002 0.000 1.094 11 A HN 0.219 nan 8.150 nan 0.000 0.492 12 T N 0.166 114.717 114.554 -0.006 0.000 2.856 12 T HA 0.742 5.093 4.350 0.000 0.000 0.283 12 T C -0.605 174.092 174.700 -0.006 0.000 1.008 12 T CA -0.978 61.117 62.100 -0.009 0.000 0.997 12 T CB 1.223 70.086 68.868 -0.008 0.000 0.992 12 T HN 0.539 nan 8.240 nan 0.000 0.454 13 R N 2.368 122.862 120.500 -0.009 0.000 2.409 13 R HA 0.472 4.812 4.340 0.000 0.000 0.313 13 R C -0.753 175.544 176.300 -0.005 0.000 0.953 13 R CA -0.632 55.465 56.100 -0.005 0.000 0.849 13 R CB 1.608 31.904 30.300 -0.007 0.000 1.171 13 R HN 0.757 nan 8.270 nan 0.000 0.458 14 T N 4.482 119.039 114.554 0.006 0.000 2.767 14 T HA 0.447 4.797 4.350 0.000 0.000 0.288 14 T C 0.435 175.158 174.700 0.038 0.000 0.963 14 T CA -0.448 61.662 62.100 0.016 0.000 1.019 14 T CB 0.813 69.693 68.868 0.021 0.000 0.923 14 T HN 0.232 nan 8.240 nan 0.000 0.468 15 L N 3.517 124.773 121.223 0.055 0.000 2.282 15 L HA 0.477 4.817 4.340 0.000 0.000 0.288 15 L C 0.412 177.429 176.870 0.246 0.000 1.033 15 L CA -0.746 54.170 54.840 0.127 0.000 0.807 15 L CB 1.312 43.439 42.059 0.113 0.000 1.209 15 L HN 0.560 nan 8.230 nan 0.000 0.423 16 T N 1.339 116.013 114.554 0.201 0.000 2.794 16 T HA 0.151 4.501 4.350 0.000 0.000 0.280 16 T C -0.145 174.563 174.700 0.014 0.000 0.987 16 T CA -0.562 61.624 62.100 0.142 0.000 0.993 16 T CB 1.518 70.417 68.868 0.052 0.000 0.939 16 T HN 0.504 nan 8.240 nan 0.000 0.449 17 E N 2.898 122.970 120.200 -0.212 0.000 2.383 17 E HA 0.036 4.386 4.350 0.000 0.000 0.257 17 E C 0.966 177.378 176.600 -0.314 0.000 1.079 17 E CA -0.093 55.902 56.400 -0.676 0.000 0.934 17 E CB 0.085 29.332 29.700 -0.756 0.000 0.978 17 E HN 0.709 nan 8.360 nan 0.000 0.462 18 I N 1.196 121.613 120.570 -0.254 0.000 3.883 18 I HA 0.230 4.401 4.170 0.000 0.000 0.326 18 I C 0.326 176.364 176.117 -0.132 0.000 1.283 18 I CA -0.226 60.992 61.300 -0.137 0.000 1.161 18 I CB 0.271 38.227 38.000 -0.073 0.000 1.012 18 I HN 0.345 nan 8.210 nan 0.000 0.421 19 Q N 0.868 120.555 119.800 -0.187 0.000 2.438 19 Q HA 0.354 4.694 4.340 0.000 0.000 0.272 19 Q C -1.514 174.386 176.000 -0.167 0.000 0.994 19 Q CA -0.404 55.318 55.803 -0.134 0.000 0.887 19 Q CB 2.397 31.085 28.738 -0.083 0.000 1.432 19 Q HN 0.143 nan 8.270 nan 0.000 0.392 20 S N 2.023 117.657 115.700 -0.110 0.000 2.488 20 S HA 0.278 4.748 4.470 0.000 0.000 0.151 20 S C -0.532 174.042 174.600 -0.045 0.000 1.401 20 S CA 0.030 58.177 58.200 -0.087 0.000 1.221 20 S CB 0.239 63.377 63.200 -0.103 0.000 1.407 20 S HN 0.690 nan 8.310 nan 0.000 0.406 21 T N 0.226 114.764 114.554 -0.028 0.000 2.867 21 T HA 0.749 5.099 4.350 0.000 0.000 0.286 21 T C 1.730 176.430 174.700 -0.000 0.000 1.022 21 T CA -0.038 62.054 62.100 -0.013 0.000 0.933 21 T CB 0.575 69.438 68.868 -0.008 0.000 1.280 21 T HN 0.426 nan 8.240 nan 0.000 0.566 22 A N 0.492 123.315 122.820 0.006 0.000 1.933 22 A HA -0.015 4.305 4.320 0.000 0.000 0.218 22 A C 1.737 179.334 177.584 0.023 0.000 1.175 22 A CA 1.981 54.026 52.037 0.014 0.000 0.628 22 A CB -1.267 17.741 19.000 0.014 0.000 0.814 22 A HN 0.929 nan 8.150 nan 0.000 0.444 23 D N -0.440 119.974 120.400 0.023 0.000 2.165 23 D HA 0.067 4.707 4.640 0.000 0.000 0.213 23 D C 1.274 177.596 176.300 0.037 0.000 0.983 23 D CA 1.085 55.104 54.000 0.031 0.000 0.881 23 D CB -0.146 40.671 40.800 0.028 0.000 1.028 23 D HN 0.627 nan 8.370 nan 0.000 0.457 24 R N -0.034 120.485 120.500 0.032 0.000 2.854 24 R HA 0.526 4.866 4.340 0.000 0.000 0.271 24 R C -0.973 175.345 176.300 0.029 0.000 0.996 24 R CA -0.829 55.296 56.100 0.041 0.000 0.961 24 R CB 1.292 31.619 30.300 0.044 0.000 1.182 24 R HN -0.007 nan 8.270 nan 0.000 0.479 25 Q N 1.305 121.138 119.800 0.056 0.000 2.266 25 Q HA 0.543 4.883 4.340 0.000 0.000 0.261 25 Q C -0.705 175.326 176.000 0.052 0.000 0.985 25 Q CA -0.712 55.105 55.803 0.023 0.000 0.873 25 Q CB 2.468 31.287 28.738 0.134 0.000 1.306 25 Q HN 0.484 nan 8.270 nan 0.000 0.447 26 I N 2.028 122.558 120.570 -0.066 0.000 2.466 26 I HA 0.429 4.599 4.170 0.000 0.000 0.289 26 I C -1.146 174.898 176.117 -0.122 0.000 1.026 26 I CA -0.610 60.695 61.300 0.009 0.000 1.078 26 I CB 1.103 39.102 38.000 -0.002 0.000 1.249 26 I HN 0.449 nan 8.210 nan 0.000 0.429 27 F N 3.641 123.595 119.950 0.006 0.000 2.522 27 F HA 0.589 5.116 4.527 0.001 0.000 0.324 27 F C 0.060 175.862 175.800 0.004 0.000 1.077 27 F CA -0.620 57.381 58.000 0.002 0.000 0.944 27 F CB 1.987 40.986 39.000 -0.002 0.000 1.175 27 F HN 0.376 nan 8.300 nan 0.000 0.468 28 E N 1.327 121.630 120.200 0.172 0.000 2.321 28 E HA 0.157 4.508 4.350 0.000 0.000 0.281 28 E C -1.553 175.095 176.600 0.080 0.000 0.910 28 E CA -0.703 55.754 56.400 0.096 0.000 0.770 28 E CB 1.563 31.293 29.700 0.050 0.000 1.225 28 E HN 0.684 nan 8.360 nan 0.000 0.417 29 E N 4.021 124.257 120.200 0.060 0.000 2.166 29 E HA 0.058 4.408 4.350 0.000 0.000 0.279 29 E C -0.644 175.973 176.600 0.029 0.000 1.095 29 E CA -0.048 56.377 56.400 0.042 0.000 0.888 29 E CB 0.502 30.219 29.700 0.030 0.000 1.041 29 E HN 0.279 nan 8.360 nan 0.000 0.414 30 K N 4.135 124.550 120.400 0.026 0.000 2.502 30 K HA 0.194 4.514 4.320 0.000 0.000 0.244 30 K C -1.074 175.532 176.600 0.011 0.000 1.249 30 K CA -0.208 56.088 56.287 0.016 0.000 1.193 30 K CB 0.445 32.953 32.500 0.013 0.000 1.674 30 K HN 0.228 nan 8.250 nan 0.000 0.302 31 V N 0.236 120.155 119.914 0.009 0.000 2.760 31 V HA 0.626 4.747 4.120 0.000 0.000 0.309 31 V C 0.513 176.608 176.094 0.003 0.000 1.077 31 V CA -0.543 61.761 62.300 0.006 0.000 0.910 31 V CB 1.599 33.426 31.823 0.006 0.000 1.008 31 V HN 0.876 nan 8.190 nan 0.000 0.424 32 G N 5.470 114.271 108.800 0.001 0.000 2.568 32 G HA2 -0.078 3.883 3.960 0.000 0.000 0.222 32 G HA3 -0.078 3.883 3.960 0.000 0.000 0.222 32 G C -2.567 172.331 174.900 -0.002 0.000 1.321 32 G CA -0.235 44.865 45.100 -0.002 0.000 0.893 32 G HN 0.793 nan 8.290 nan 0.000 0.569 33 P HA 0.487 nan 4.420 nan 0.000 0.274 33 P C 0.963 178.261 177.300 -0.004 0.000 1.256 33 P CA -0.499 62.598 63.100 -0.004 0.000 0.795 33 P CB 0.536 32.232 31.700 -0.006 0.000 1.038 34 L N 0.517 121.738 121.223 -0.003 0.000 2.109 34 L HA -0.011 4.330 4.340 0.000 0.000 0.207 34 L C 1.555 178.424 176.870 -0.002 0.000 1.086 34 L CA 1.088 55.927 54.840 -0.002 0.000 0.760 34 L CB -0.640 41.418 42.059 -0.002 0.000 0.910 34 L HN 0.181 nan 8.230 nan 0.000 0.437 35 V N 0.315 120.227 119.914 -0.004 0.000 2.686 35 V HA 0.414 4.534 4.120 0.000 0.000 0.295 35 V C 1.226 177.313 176.094 -0.011 0.000 1.055 35 V CA 0.412 62.708 62.300 -0.006 0.000 1.050 35 V CB 0.729 32.548 31.823 -0.007 0.000 0.984 35 V HN 0.634 nan 8.190 nan 0.000 0.482 36 G N 5.222 114.015 108.800 -0.012 0.000 2.160 36 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 36 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 36 G C 0.269 175.161 174.900 -0.014 0.000 1.008 36 G CA 0.466 45.554 45.100 -0.021 0.000 0.724 36 G HN 0.802 nan 8.290 nan 0.000 0.514 37 R N -0.882 119.617 120.500 -0.001 0.000 2.539 37 R HA 0.455 4.795 4.340 0.000 0.000 0.275 37 R C 0.697 177.007 176.300 0.016 0.000 1.077 37 R CA -0.828 55.276 56.100 0.007 0.000 1.097 37 R CB 0.729 31.036 30.300 0.012 0.000 1.018 37 R HN 0.249 nan 8.270 nan 0.000 0.483 38 L N 2.536 123.772 121.223 0.020 0.000 2.499 38 L HA 0.087 4.428 4.340 0.000 0.000 0.273 38 L C -0.078 176.820 176.870 0.047 0.000 1.195 38 L CA 0.935 55.794 54.840 0.030 0.000 0.882 38 L CB 0.233 42.308 42.059 0.026 0.000 1.133 38 L HN 0.510 nan 8.230 nan 0.000 0.483 39 R N 4.595 125.129 120.500 0.057 0.000 2.502 39 R HA 0.576 4.917 4.340 0.000 0.000 0.300 39 R C -1.860 174.494 176.300 0.091 0.000 0.984 39 R CA -0.811 55.336 56.100 0.077 0.000 0.882 39 R CB 1.217 31.556 30.300 0.065 0.000 1.180 39 R HN 0.653 nan 8.270 nan 0.000 0.444 40 L N 3.704 125.002 121.223 0.124 0.000 2.280 40 L HA 0.512 4.852 4.340 0.000 0.000 0.287 40 L C -1.103 175.879 176.870 0.187 0.000 1.023 40 L CA 0.245 55.156 54.840 0.117 0.000 0.819 40 L CB 1.987 44.067 42.059 0.035 0.000 1.212 40 L HN 0.622 nan 8.230 nan 0.000 0.420 41 T N 4.471 119.110 114.554 0.142 0.000 2.824 41 T HA 0.862 5.213 4.350 0.000 0.000 0.280 41 T C -0.505 174.274 174.700 0.132 0.000 0.995 41 T CA -0.339 61.846 62.100 0.143 0.000 1.009 41 T CB 1.511 70.442 68.868 0.104 0.000 0.955 41 T HN 0.801 nan 8.240 nan 0.000 0.452 42 A N 2.347 125.252 122.820 0.142 0.000 2.422 42 A HA 0.858 5.179 4.320 0.000 0.000 0.302 42 A C -0.266 177.376 177.584 0.097 0.000 1.041 42 A CA -0.805 51.299 52.037 0.113 0.000 0.708 42 A CB 1.353 20.429 19.000 0.126 0.000 1.257 42 A HN 0.928 nan 8.150 nan 0.000 0.414 43 S N 0.748 116.496 115.700 0.081 0.000 2.618 43 S HA 0.839 5.309 4.470 0.000 0.000 0.277 43 S C -1.384 173.259 174.600 0.071 0.000 1.138 43 S CA -0.686 57.556 58.200 0.071 0.000 0.844 43 S CB 1.504 64.744 63.200 0.067 0.000 1.127 43 S HN 1.475 nan 8.310 nan 0.000 0.474 44 L N 1.412 122.679 121.223 0.072 0.000 2.408 44 L HA 0.833 5.173 4.340 0.000 0.000 0.268 44 L C -0.663 176.269 176.870 0.103 0.000 0.986 44 L CA -0.365 54.530 54.840 0.092 0.000 0.820 44 L CB 1.924 44.030 42.059 0.078 0.000 1.303 44 L HN 1.085 nan 8.230 nan 0.000 0.411 45 R N 2.758 123.333 120.500 0.126 0.000 2.799 45 R HA 0.684 5.024 4.340 0.000 0.000 0.270 45 R C -1.376 174.988 176.300 0.107 0.000 1.010 45 R CA -0.943 55.218 56.100 0.101 0.000 0.916 45 R CB 1.656 31.992 30.300 0.060 0.000 1.228 45 R HN 0.609 nan 8.270 nan 0.000 0.469 46 Q N 0.594 120.407 119.800 0.022 0.000 2.306 46 Q HA 0.327 4.668 4.340 0.000 0.000 0.269 46 Q C -0.853 175.076 176.000 -0.118 0.000 1.053 46 Q CA -1.085 54.636 55.803 -0.136 0.000 0.879 46 Q CB 1.776 30.419 28.738 -0.159 0.000 1.344 46 Q HN 0.552 nan 8.270 nan 0.000 0.464 47 N N -0.662 117.929 118.700 -0.182 0.000 2.424 47 N HA 0.103 4.843 4.740 0.000 0.000 0.257 47 N C 0.750 176.212 175.510 -0.080 0.000 1.250 47 N CA 0.771 53.755 53.050 -0.111 0.000 0.946 47 N CB 1.108 39.521 38.487 -0.123 0.000 1.175 47 N HN 0.780 nan 8.380 nan 0.000 0.477 48 G N 0.731 109.500 108.800 -0.051 0.000 2.459 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 48 G C 1.207 176.081 174.900 -0.043 0.000 1.183 48 G CA 1.202 46.279 45.100 -0.038 0.000 0.776 48 G HN 0.686 nan 8.290 nan 0.000 0.552 49 A N -0.131 122.661 122.820 -0.047 0.000 2.125 49 A HA 0.127 4.447 4.320 0.000 0.000 0.219 49 A C 1.493 179.039 177.584 -0.063 0.000 1.156 49 A CA 1.660 53.669 52.037 -0.046 0.000 0.671 49 A CB -0.212 18.764 19.000 -0.040 0.000 0.794 49 A HN 0.326 nan 8.150 nan 0.000 0.459 50 K N -1.065 119.276 120.400 -0.097 0.000 3.071 50 K HA -0.163 4.157 4.320 0.000 0.000 0.265 50 K C 0.630 177.138 176.600 -0.154 0.000 1.060 50 K CA 1.356 57.557 56.287 -0.144 0.000 0.767 50 K CB -2.939 29.506 32.500 -0.093 0.000 1.241 50 K HN 0.872 nan 8.250 nan 0.000 0.486 51 T N -3.048 111.421 114.554 -0.141 0.000 3.023 51 T HA 0.535 4.885 4.350 0.000 0.000 0.253 51 T C 0.504 175.134 174.700 -0.116 0.000 1.038 51 T CA 0.326 62.366 62.100 -0.099 0.000 0.962 51 T CB 0.707 69.543 68.868 -0.053 0.000 1.018 51 T HN 0.538 nan 8.240 nan 0.000 0.521 52 A N 0.269 122.957 122.820 -0.219 0.000 2.577 52 A HA 0.652 4.973 4.320 0.000 0.000 0.297 52 A C -1.829 175.573 177.584 -0.303 0.000 1.060 52 A CA -1.083 50.859 52.037 -0.158 0.000 0.697 52 A CB 0.845 19.816 19.000 -0.048 0.000 1.281 52 A HN 0.266 nan 8.150 nan 0.000 0.402 53 Y N 0.263 120.573 120.300 0.016 0.000 2.403 53 Y HA 0.751 5.301 4.550 0.001 0.000 0.323 53 Y C 0.707 176.621 175.900 0.024 0.000 1.226 53 Y CA -0.318 57.793 58.100 0.018 0.000 1.235 53 Y CB 1.531 40.001 38.460 0.016 0.000 1.248 53 Y HN 0.686 nan 8.280 nan 0.000 0.489 54 R N 1.099 121.707 120.500 0.180 0.000 2.422 54 R HA 0.545 4.885 4.340 0.000 0.000 0.307 54 R C -2.075 174.297 176.300 0.119 0.000 1.004 54 R CA -0.452 55.720 56.100 0.119 0.000 0.882 54 R CB 0.764 31.109 30.300 0.076 0.000 1.164 54 R HN 0.531 nan 8.270 nan 0.000 0.489 55 V N 4.696 124.675 119.914 0.108 0.000 2.465 55 V HA 0.432 4.552 4.120 0.000 0.000 0.279 55 V C -0.242 175.908 176.094 0.093 0.000 1.045 55 V CA -0.673 61.680 62.300 0.087 0.000 0.938 55 V CB 1.453 33.315 31.823 0.065 0.000 0.986 55 V HN 0.677 nan 8.190 nan 0.000 0.467 56 N N 4.455 123.209 118.700 0.091 0.000 2.314 56 N HA 0.723 5.464 4.740 0.000 0.000 0.294 56 N C -1.131 174.445 175.510 0.110 0.000 1.029 56 N CA -0.368 52.747 53.050 0.108 0.000 0.845 56 N CB 2.145 40.688 38.487 0.094 0.000 1.321 56 N HN 0.541 nan 8.380 nan 0.000 0.481 57 L N 1.052 122.367 121.223 0.154 0.000 2.381 57 L HA 0.575 4.916 4.340 0.000 0.000 0.268 57 L C -0.338 176.666 176.870 0.223 0.000 0.997 57 L CA -0.680 54.249 54.840 0.148 0.000 0.818 57 L CB 2.268 44.370 42.059 0.073 0.000 1.310 57 L HN 0.341 nan 8.230 nan 0.000 0.416 58 K N 3.026 123.529 120.400 0.172 0.000 2.565 58 K HA 0.514 4.835 4.320 0.000 0.000 0.249 58 K C -2.013 174.671 176.600 0.141 0.000 0.958 58 K CA -0.648 55.740 56.287 0.169 0.000 0.806 58 K CB 1.938 34.514 32.500 0.127 0.000 1.194 58 K HN 0.367 nan 8.250 nan 0.000 0.434 59 L N 3.983 125.299 121.223 0.154 0.000 2.280 59 L HA 0.409 4.749 4.340 0.000 0.000 0.287 59 L C -1.093 175.850 176.870 0.122 0.000 1.023 59 L CA 0.002 54.911 54.840 0.115 0.000 0.819 59 L CB 1.370 43.484 42.059 0.092 0.000 1.212 59 L HN 0.632 nan 8.230 nan 0.000 0.420 60 D N 4.353 124.810 120.400 0.095 0.000 2.303 60 D HA 0.199 4.840 4.640 0.000 0.000 0.236 60 D C -0.940 175.401 176.300 0.068 0.000 1.068 60 D CA -0.118 53.933 54.000 0.084 0.000 0.830 60 D CB 1.637 42.478 40.800 0.068 0.000 1.109 60 D HN 0.513 nan 8.370 nan 0.000 0.496 61 Q N 2.044 121.887 119.800 0.072 0.000 2.357 61 Q HA 0.527 4.868 4.340 0.000 0.000 0.266 61 Q C -1.286 174.724 176.000 0.016 0.000 1.021 61 Q CA -0.765 55.067 55.803 0.048 0.000 0.784 61 Q CB 1.450 30.228 28.738 0.068 0.000 1.243 61 Q HN 0.501 nan 8.270 nan 0.000 0.465 62 A N 3.609 126.413 122.820 -0.025 0.000 2.316 62 A HA 0.295 4.615 4.320 0.000 0.000 0.284 62 A C -0.739 176.732 177.584 -0.187 0.000 1.115 62 A CA -0.432 51.550 52.037 -0.092 0.000 0.812 62 A CB 0.821 19.782 19.000 -0.064 0.000 1.064 62 A HN 0.849 nan 8.150 nan 0.000 0.489 63 D N 0.921 121.077 120.400 -0.405 0.000 2.329 63 D HA 0.486 5.126 4.640 0.000 0.000 0.232 63 D C -0.759 175.359 176.300 -0.304 0.000 1.088 63 D CA 0.081 53.789 54.000 -0.487 0.000 0.835 63 D CB 0.953 41.073 40.800 -1.134 0.000 1.078 63 D HN 0.239 nan 8.370 nan 0.000 0.495 64 V N 4.055 123.869 119.914 -0.168 0.000 2.628 64 V HA 0.598 4.718 4.120 0.000 0.000 0.306 64 V C -0.061 175.994 176.094 -0.066 0.000 1.045 64 V CA -0.840 61.402 62.300 -0.098 0.000 0.905 64 V CB 1.567 33.352 31.823 -0.064 0.000 0.997 64 V HN 0.395 nan 8.190 nan 0.000 0.436 76 P HA 0.193 nan 4.420 nan 0.000 0.276 76 P C -1.617 175.676 177.300 -0.011 0.000 1.264 76 P CA -0.090 63.004 63.100 -0.010 0.000 0.769 76 P CB 1.015 32.709 31.700 -0.010 0.000 0.840 77 K N 3.059 123.450 120.400 -0.015 0.000 2.507 77 K HA 0.292 4.612 4.320 0.000 0.000 0.251 77 K C -1.123 175.460 176.600 -0.028 0.000 0.943 77 K CA -0.874 55.405 56.287 -0.014 0.000 0.794 77 K CB 2.279 34.776 32.500 -0.006 0.000 1.188 77 K HN 0.108 nan 8.250 nan 0.000 0.428 78 V N 6.355 126.251 119.914 -0.030 0.000 2.415 78 V HA 0.088 4.209 4.120 0.000 0.000 0.267 78 V C 1.500 177.575 176.094 -0.032 0.000 1.042 78 V CA 0.106 62.375 62.300 -0.051 0.000 1.000 78 V CB 0.554 32.352 31.823 -0.041 0.000 1.015 78 V HN 0.804 nan 8.190 nan 0.000 0.478 79 R N 4.707 125.176 120.500 -0.052 0.000 2.189 79 R HA 0.151 4.492 4.340 0.000 0.000 0.203 79 R C 0.273 176.652 176.300 0.133 0.000 1.012 79 R CA 0.394 56.512 56.100 0.031 0.000 1.015 79 R CB 0.272 30.605 30.300 0.054 0.000 0.938 79 R HN 0.652 nan 8.270 nan 0.000 0.472 80 Y N -1.117 119.190 120.300 0.012 0.000 2.656 80 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 80 Y C -1.386 174.523 175.900 0.017 0.000 1.179 80 Y CA -1.153 56.954 58.100 0.012 0.000 1.050 80 Y CB 1.192 39.658 38.460 0.010 0.000 1.308 80 Y HN 0.046 nan 8.280 nan 0.000 0.456 81 T N -0.285 114.397 114.554 0.212 0.000 2.886 81 T HA 0.655 5.005 4.350 0.000 0.000 0.292 81 T C -1.244 173.579 174.700 0.205 0.000 1.012 81 T CA -0.807 61.370 62.100 0.129 0.000 0.982 81 T CB 2.046 70.954 68.868 0.067 0.000 1.018 81 T HN 0.806 nan 8.240 nan 0.000 0.451 82 Q N 1.379 121.289 119.800 0.183 0.000 2.377 82 Q HA 0.757 5.097 4.340 0.000 0.000 0.271 82 Q C -1.202 174.874 176.000 0.127 0.000 1.077 82 Q CA -1.178 54.720 55.803 0.158 0.000 0.820 82 Q CB 2.853 31.705 28.738 0.191 0.000 1.347 82 Q HN 0.655 nan 8.270 nan 0.000 0.444 83 V N 1.076 121.057 119.914 0.112 0.000 2.841 83 V HA 0.476 4.596 4.120 0.000 0.000 0.310 83 V C -1.448 174.749 176.094 0.172 0.000 1.090 83 V CA -0.920 61.458 62.300 0.130 0.000 0.930 83 V CB 2.388 34.267 31.823 0.093 0.000 1.014 83 V HN 0.738 nan 8.190 nan 0.000 0.425 84 W N 4.554 125.852 121.300 -0.004 0.000 2.587 84 W HA 0.688 5.348 4.660 0.000 0.000 0.324 84 W C -0.104 176.364 176.519 -0.086 0.000 1.008 84 W CA -0.810 56.497 57.345 -0.063 0.000 1.265 84 W CB 1.808 31.236 29.460 -0.053 0.000 1.328 84 W HN 0.717 nan 8.180 nan 0.000 0.432 85 S N 4.598 120.439 115.700 0.236 0.000 2.593 85 S HA 0.662 5.133 4.470 0.000 0.000 0.297 85 S C -0.760 173.848 174.600 0.013 0.000 1.112 85 S CA -0.471 57.822 58.200 0.154 0.000 1.043 85 S CB 2.253 65.520 63.200 0.113 0.000 1.054 85 S HN 0.493 nan 8.310 nan 0.000 0.516 86 H N 0.698 119.880 119.070 0.188 0.000 2.569 86 H HA 0.576 5.132 4.556 0.000 0.000 0.357 86 H C -1.374 174.017 175.328 0.106 0.000 1.153 86 H CA -0.562 55.579 56.048 0.156 0.000 1.193 86 H CB 2.019 31.849 29.762 0.114 0.000 1.602 86 H HN 0.723 nan 8.280 nan 0.000 0.523 87 D N 2.188 122.710 120.400 0.204 0.000 2.386 87 D HA 0.210 4.850 4.640 0.000 0.000 0.247 87 D C -1.276 175.099 176.300 0.125 0.000 1.336 87 D CA -0.452 53.631 54.000 0.137 0.000 0.976 87 D CB 1.084 41.941 40.800 0.095 0.000 1.257 87 D HN 0.180 nan 8.370 nan 0.000 0.570 88 V N 2.968 122.953 119.914 0.119 0.000 2.370 88 V HA 0.492 4.612 4.120 0.000 0.000 0.283 88 V C 0.565 176.715 176.094 0.093 0.000 1.023 88 V CA -0.641 61.722 62.300 0.104 0.000 0.857 88 V CB 1.513 33.396 31.823 0.100 0.000 0.985 88 V HN 0.526 nan 8.190 nan 0.000 0.443 89 T N 6.727 121.331 114.554 0.083 0.000 2.738 89 T HA 0.630 4.981 4.350 0.000 0.000 0.298 89 T C -0.217 174.533 174.700 0.083 0.000 0.962 89 T CA 0.102 62.248 62.100 0.077 0.000 0.972 89 T CB 0.233 69.135 68.868 0.057 0.000 0.928 89 T HN 0.416 nan 8.240 nan 0.000 0.474 90 I N 3.478 124.114 120.570 0.110 0.000 2.362 90 I HA 0.332 4.503 4.170 0.000 0.000 0.289 90 I C -0.093 176.106 176.117 0.136 0.000 0.994 90 I CA -0.887 60.485 61.300 0.119 0.000 1.158 90 I CB 1.774 39.852 38.000 0.130 0.000 1.315 90 I HN 0.278 nan 8.210 nan 0.000 0.451 91 V N 6.165 126.137 119.914 0.096 0.000 2.498 91 V HA 0.228 4.348 4.120 0.000 0.000 0.279 91 V C 1.188 177.344 176.094 0.104 0.000 1.048 91 V CA 0.092 62.437 62.300 0.075 0.000 0.967 91 V CB 1.355 33.205 31.823 0.045 0.000 0.988 91 V HN 0.978 nan 8.190 nan 0.000 0.473 92 A N 4.653 127.536 122.820 0.105 0.000 1.930 92 A HA -0.118 4.202 4.320 0.000 0.000 0.217 92 A C 1.654 179.297 177.584 0.098 0.000 1.175 92 A CA 1.725 53.856 52.037 0.157 0.000 0.627 92 A CB -0.456 18.616 19.000 0.119 0.000 0.815 92 A HN 0.945 nan 8.150 nan 0.000 0.443 93 N N 0.533 119.269 118.700 0.059 0.000 2.362 93 N HA 0.017 4.758 4.740 0.000 0.000 0.204 93 N C 0.409 175.941 175.510 0.036 0.000 1.166 93 N CA 0.634 53.709 53.050 0.042 0.000 0.831 93 N CB -0.723 37.781 38.487 0.028 0.000 1.008 93 N HN 0.409 nan 8.380 nan 0.000 0.472 94 S N -0.271 115.455 115.700 0.043 0.000 2.617 94 S HA 0.297 4.768 4.470 0.000 0.000 0.259 94 S C 0.492 175.110 174.600 0.029 0.000 1.301 94 S CA -0.413 57.809 58.200 0.036 0.000 0.984 94 S CB 0.230 63.455 63.200 0.042 0.000 0.954 94 S HN 0.415 nan 8.310 nan 0.000 0.572 95 T N -1.904 112.665 114.554 0.025 0.000 2.913 95 T HA 0.333 4.683 4.350 0.000 0.000 0.287 95 T C 0.859 175.570 174.700 0.018 0.000 1.008 95 T CA -0.522 61.589 62.100 0.019 0.000 1.067 95 T CB 0.997 69.875 68.868 0.017 0.000 0.996 95 T HN 0.813 nan 8.240 nan 0.000 0.513 96 E N 0.946 121.152 120.200 0.010 0.000 2.110 96 E HA -0.135 4.215 4.350 0.000 0.000 0.193 96 E C 2.297 178.904 176.600 0.011 0.000 0.988 96 E CA 1.051 57.453 56.400 0.004 0.000 0.804 96 E CB -0.467 29.229 29.700 -0.006 0.000 0.745 96 E HN 0.833 nan 8.360 nan 0.000 0.458 97 A N 0.981 123.810 122.820 0.014 0.000 1.883 97 A HA -0.251 4.069 4.320 0.000 0.000 0.217 97 A C 2.349 179.950 177.584 0.029 0.000 1.186 97 A CA 2.319 54.368 52.037 0.020 0.000 0.624 97 A CB -0.942 18.068 19.000 0.017 0.000 0.822 97 A HN 0.471 nan 8.150 nan 0.000 0.444 98 S N -0.198 115.519 115.700 0.028 0.000 2.370 98 S HA -0.218 4.252 4.470 0.000 0.000 0.226 98 S C 2.036 176.663 174.600 0.045 0.000 1.033 98 S CA 1.434 59.654 58.200 0.034 0.000 1.011 98 S CB -0.455 62.763 63.200 0.031 0.000 0.852 98 S HN 0.613 nan 8.310 nan 0.000 0.457 99 R N 1.078 121.604 120.500 0.043 0.000 2.073 99 R HA 0.087 4.427 4.340 0.000 0.000 0.229 99 R C 2.490 178.839 176.300 0.081 0.000 1.120 99 R CA 1.342 57.474 56.100 0.054 0.000 0.967 99 R CB -0.280 30.039 30.300 0.031 0.000 0.862 99 R HN 0.356 nan 8.270 nan 0.000 0.436 100 K N 0.744 121.183 120.400 0.065 0.000 2.063 100 K HA -0.104 4.216 4.320 0.000 0.000 0.208 100 K C 2.047 178.728 176.600 0.134 0.000 1.048 100 K CA 1.905 58.251 56.287 0.099 0.000 0.928 100 K CB -0.574 31.958 32.500 0.052 0.000 0.713 100 K HN -0.019 nan 8.250 nan 0.000 0.442 101 S N -0.308 115.442 115.700 0.082 0.000 2.356 101 S HA -0.118 4.352 4.470 0.000 0.000 0.223 101 S C 1.845 176.480 174.600 0.058 0.000 1.032 101 S CA 1.285 59.522 58.200 0.060 0.000 1.005 101 S CB -0.454 62.770 63.200 0.041 0.000 0.867 101 S HN 0.379 nan 8.310 nan 0.000 0.449 102 L N 0.600 121.866 121.223 0.071 0.000 2.046 102 L HA -0.039 4.301 4.340 0.000 0.000 0.208 102 L C 2.113 179.022 176.870 0.065 0.000 1.077 102 L CA 2.179 57.058 54.840 0.065 0.000 0.747 102 L CB -0.993 41.112 42.059 0.076 0.000 0.896 102 L HN 0.550 nan 8.230 nan 0.000 0.432 103 Y N 0.390 120.693 120.300 0.006 0.000 2.097 103 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 103 Y C 2.308 178.205 175.900 -0.005 0.000 1.152 103 Y CA 2.194 60.291 58.100 -0.005 0.000 1.136 103 Y CB -0.552 37.897 38.460 -0.018 0.000 0.975 103 Y HN 0.291 nan 8.280 nan 0.000 0.498 104 D N 0.226 120.568 120.400 -0.096 0.000 2.149 104 D HA -0.188 4.452 4.640 0.000 0.000 0.198 104 D C 2.258 178.462 176.300 -0.160 0.000 0.990 104 D CA 1.696 55.604 54.000 -0.153 0.000 0.839 104 D CB -0.332 40.475 40.800 0.011 0.000 0.948 104 D HN 0.438 nan 8.370 nan 0.000 0.460 105 L N 0.190 121.359 121.223 -0.091 0.000 2.109 105 L HA -0.095 4.246 4.340 0.000 0.000 0.207 105 L C 2.464 179.290 176.870 -0.073 0.000 1.086 105 L CA 0.931 55.735 54.840 -0.060 0.000 0.760 105 L CB -0.386 41.662 42.059 -0.018 0.000 0.910 105 L HN -0.025 nan 8.230 nan 0.000 0.437 106 T N -0.622 113.871 114.554 -0.102 0.000 2.777 106 T HA -0.211 4.139 4.350 0.000 0.000 0.266 106 T C 1.914 176.530 174.700 -0.141 0.000 1.040 106 T CA 1.210 63.261 62.100 -0.081 0.000 1.141 106 T CB -0.067 68.772 68.868 -0.047 0.000 0.868 106 T HN 0.216 nan 8.240 nan 0.000 0.444 107 K N 0.791 121.005 120.400 -0.309 0.000 2.063 107 K HA -0.133 4.187 4.320 0.000 0.000 0.208 107 K C 2.648 179.156 176.600 -0.153 0.000 1.048 107 K CA 1.556 57.661 56.287 -0.303 0.000 0.928 107 K CB -0.280 31.926 32.500 -0.489 0.000 0.713 107 K HN 0.202 nan 8.250 nan 0.000 0.442 108 S N 0.512 116.139 115.700 -0.122 0.000 2.355 108 S HA -0.128 4.343 4.470 0.000 0.000 0.222 108 S C 1.889 176.471 174.600 -0.029 0.000 1.031 108 S CA 1.092 59.254 58.200 -0.062 0.000 0.993 108 S CB -0.338 62.833 63.200 -0.049 0.000 0.859 108 S HN 0.367 nan 8.310 nan 0.000 0.453 109 L N 1.901 123.114 121.223 -0.018 0.000 1.990 109 L HA -0.056 4.284 4.340 0.000 0.000 0.213 109 L C 2.298 179.198 176.870 0.050 0.000 1.072 109 L CA 1.914 56.766 54.840 0.019 0.000 0.755 109 L CB -0.978 41.099 42.059 0.030 0.000 0.889 109 L HN 0.232 nan 8.230 nan 0.000 0.432 110 V N 0.087 120.033 119.914 0.053 0.000 2.407 110 V HA -0.263 3.857 4.120 0.000 0.000 0.248 110 V C 2.694 178.819 176.094 0.051 0.000 1.055 110 V CA 1.609 63.964 62.300 0.092 0.000 1.049 110 V CB -1.302 30.538 31.823 0.028 0.000 0.662 110 V HN 0.630 nan 8.190 nan 0.000 0.455 111 A N 0.103 122.925 122.820 0.004 0.000 2.168 111 A HA -0.021 4.300 4.320 0.000 0.000 0.215 111 A C 1.503 179.095 177.584 0.014 0.000 1.152 111 A CA 1.046 53.082 52.037 -0.002 0.000 0.716 111 A CB -0.784 18.200 19.000 -0.026 0.000 0.794 111 A HN 0.628 nan 8.150 nan 0.000 0.465 112 T N -1.493 113.075 114.554 0.024 0.000 2.926 112 T HA 0.271 4.621 4.350 0.000 0.000 0.307 112 T C 1.131 175.851 174.700 0.034 0.000 1.059 112 T CA 0.209 62.323 62.100 0.024 0.000 1.122 112 T CB 1.141 70.023 68.868 0.023 0.000 0.972 112 T HN 0.453 nan 8.240 nan 0.000 0.545 113 S N 1.781 117.496 115.700 0.025 0.000 2.453 113 S HA -0.136 4.334 4.470 0.000 0.000 0.231 113 S C 1.866 176.482 174.600 0.026 0.000 1.005 113 S CA 0.362 58.577 58.200 0.026 0.000 0.949 113 S CB -0.532 62.678 63.200 0.017 0.000 0.774 113 S HN 0.806 nan 8.310 nan 0.000 0.510 114 Q N 0.789 120.603 119.800 0.023 0.000 2.050 114 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 114 Q C 2.299 178.314 176.000 0.025 0.000 0.980 114 Q CA 1.700 57.514 55.803 0.018 0.000 0.840 114 Q CB -0.477 28.269 28.738 0.013 0.000 0.898 114 Q HN 0.498 nan 8.270 nan 0.000 0.424 115 V N 1.020 120.961 119.914 0.045 0.000 2.358 115 V HA -0.260 3.861 4.120 0.000 0.000 0.246 115 V C 2.156 178.299 176.094 0.082 0.000 1.047 115 V CA 1.996 64.337 62.300 0.068 0.000 1.035 115 V CB -0.559 31.340 31.823 0.127 0.000 0.658 115 V HN 0.414 nan 8.190 nan 0.000 0.452 116 E N -0.026 120.226 120.200 0.087 0.000 2.097 116 E HA -0.314 4.037 4.350 0.000 0.000 0.196 116 E C 1.847 178.477 176.600 0.051 0.000 1.000 116 E CA 1.830 58.281 56.400 0.085 0.000 0.804 116 E CB -0.094 29.645 29.700 0.065 0.000 0.740 116 E HN 0.569 nan 8.360 nan 0.000 0.454 117 D N -0.398 120.020 120.400 0.030 0.000 2.194 117 D HA -0.101 4.539 4.640 0.000 0.000 0.204 117 D C 1.859 178.158 176.300 -0.002 0.000 0.964 117 D CA 0.270 54.278 54.000 0.013 0.000 0.846 117 D CB -0.051 40.754 40.800 0.008 0.000 0.962 117 D HN 0.171 nan 8.370 nan 0.000 0.490 118 L N 0.034 121.252 121.223 -0.009 0.000 2.012 118 L HA -0.136 4.205 4.340 0.000 0.000 0.210 118 L C 2.027 178.862 176.870 -0.059 0.000 1.073 118 L CA 1.600 56.418 54.840 -0.037 0.000 0.748 118 L CB -0.528 41.502 42.059 -0.048 0.000 0.891 118 L HN -0.070 nan 8.230 nan 0.000 0.431 119 V N -1.520 118.364 119.914 -0.050 0.000 2.446 119 V HA -0.137 3.983 4.120 0.000 0.000 0.244 119 V C 2.345 178.428 176.094 -0.019 0.000 1.039 119 V CA 1.351 63.608 62.300 -0.070 0.000 1.045 119 V CB -0.016 31.780 31.823 -0.045 0.000 0.681 119 V HN 0.322 nan 8.190 nan 0.000 0.459 120 V N 0.312 120.235 119.914 0.014 0.000 2.535 120 V HA -0.024 4.096 4.120 0.000 0.000 0.246 120 V C 1.642 177.736 176.094 -0.001 0.000 1.045 120 V CA 1.576 63.887 62.300 0.019 0.000 1.058 120 V CB -0.479 31.364 31.823 0.035 0.000 0.689 120 V HN 0.558 nan 8.190 nan 0.000 0.461 121 N N -0.596 118.100 118.700 -0.007 0.000 2.171 121 N HA 0.287 5.028 4.740 0.000 0.000 0.212 121 N C 0.550 176.046 175.510 -0.023 0.000 1.184 121 N CA 0.035 53.078 53.050 -0.013 0.000 0.888 121 N CB 1.310 39.794 38.487 -0.006 0.000 1.038 121 N HN 0.294 nan 8.380 nan 0.000 0.517 122 L N 0.418 121.622 121.223 -0.033 0.000 3.865 122 L HA -0.175 4.165 4.340 0.000 0.000 0.408 122 L C -0.716 176.134 176.870 -0.034 0.000 1.209 122 L CA 0.071 54.886 54.840 -0.042 0.000 0.940 122 L CB -2.084 39.949 42.059 -0.044 0.000 1.971 122 L HN -0.140 nan 8.230 nan 0.000 0.899 123 V N 0.785 120.683 119.914 -0.027 0.000 2.353 123 V HA 0.302 4.422 4.120 0.000 0.000 0.264 123 V C -1.448 174.633 176.094 -0.023 0.000 1.049 123 V CA -1.215 61.072 62.300 -0.021 0.000 0.896 123 V CB 1.022 32.837 31.823 -0.013 0.000 1.025 123 V HN -0.015 nan 8.190 nan 0.000 0.475 124 P HA 0.119 nan 4.420 nan 0.000 0.268 124 P C 0.043 177.332 177.300 -0.018 0.000 1.208 124 P CA -0.136 62.949 63.100 -0.026 0.000 0.777 124 P CB 0.542 32.227 31.700 -0.024 0.000 0.875 125 L N 1.045 122.258 121.223 -0.018 0.000 2.476 125 L HA 0.453 4.794 4.340 0.000 0.000 0.264 125 L C 1.053 177.918 176.870 -0.008 0.000 1.224 125 L CA 0.398 55.232 54.840 -0.010 0.000 0.821 125 L CB -0.636 41.418 42.059 -0.008 0.000 1.101 125 L HN 0.696 nan 8.230 nan 0.000 0.488 126 G N 1.300 110.098 108.800 -0.004 0.000 3.444 126 G HA2 -0.037 3.924 3.960 0.000 0.000 0.685 126 G HA3 -0.037 3.924 3.960 0.000 0.000 0.685 126 G C -1.042 173.856 174.900 -0.003 0.000 1.145 126 G CA -0.939 44.159 45.100 -0.003 0.000 0.973 126 G HN 0.432 nan 8.290 nan 0.000 0.525 127 R N 0.000 120.499 120.500 -0.001 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 127 R CB 0.000 30.300 30.300 0.000 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535