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_A DATA FIRST_RESID -1 DATA SEQUENCE SMSKTIVLSV GEATRTLTEI QSTADRQIFE EKVGPLVGRL RLTASLRQNG DATA SEQUENCE AKTAYRVNLK LDQADVVDSG 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 0.000 174.607 174.600 0.011 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 0 M N 1.228 120.834 119.600 0.010 0.000 2.516 0 M HA 0.285 4.765 4.480 -0.000 0.000 0.259 0 M C 0.285 176.592 176.300 0.012 0.000 1.146 0 M CA 0.447 55.752 55.300 0.009 0.000 1.122 0 M CB 0.209 32.811 32.600 0.005 0.000 1.341 0 M HN 0.039 nan 8.290 nan 0.000 0.478 1 S N 1.875 117.583 115.700 0.013 0.000 2.549 1 S HA 0.103 4.573 4.470 -0.000 0.000 0.286 1 S C 0.219 174.843 174.600 0.038 0.000 1.314 1 S CA 0.108 58.318 58.200 0.017 0.000 1.062 1 S CB 0.428 63.637 63.200 0.015 0.000 0.865 1 S HN 0.174 nan 8.310 nan 0.000 0.498 2 K N 2.092 122.521 120.400 0.049 0.000 2.295 2 K HA 0.327 4.647 4.320 -0.000 0.000 0.270 2 K C 0.412 177.132 176.600 0.199 0.000 1.011 2 K CA -0.107 56.244 56.287 0.106 0.000 0.953 2 K CB 0.683 33.253 32.500 0.116 0.000 0.956 2 K HN 0.766 nan 8.250 nan 0.000 0.477 3 T N -0.963 113.718 114.554 0.212 0.000 2.843 3 T HA 0.564 4.914 4.350 -0.000 0.000 0.302 3 T C -0.882 173.830 174.700 0.020 0.000 1.232 3 T CA -0.922 61.300 62.100 0.204 0.000 1.009 3 T CB 1.068 69.993 68.868 0.095 0.000 1.254 3 T HN 0.544 nan 8.240 nan 0.000 0.504 4 I N 1.446 121.936 120.570 -0.134 0.000 2.509 4 I HA 0.716 4.886 4.170 -0.000 0.000 0.293 4 I C -1.513 174.531 176.117 -0.121 0.000 1.020 4 I CA -1.182 59.980 61.300 -0.230 0.000 1.088 4 I CB 1.664 39.377 38.000 -0.478 0.000 1.267 4 I HN 0.625 nan 8.210 nan 0.000 0.430 5 V N 7.994 127.853 119.914 -0.091 0.000 2.409 5 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 5 V C -0.171 175.885 176.094 -0.063 0.000 1.020 5 V CA -0.582 61.684 62.300 -0.056 0.000 0.848 5 V CB 1.434 33.236 31.823 -0.036 0.000 0.990 5 V HN 0.514 nan 8.190 nan 0.000 0.430 6 L N 4.716 125.907 121.223 -0.055 0.000 2.265 6 L HA 0.497 4.836 4.340 -0.000 0.000 0.289 6 L C 0.481 177.329 176.870 -0.038 0.000 1.033 6 L CA -0.277 54.530 54.840 -0.055 0.000 0.814 6 L CB 1.803 43.828 42.059 -0.058 0.000 1.203 6 L HN 0.756 nan 8.230 nan 0.000 0.423 7 S N 2.622 118.301 115.700 -0.036 0.000 2.439 7 S HA 0.497 4.967 4.470 -0.000 0.000 0.282 7 S C -0.286 174.299 174.600 -0.026 0.000 1.170 7 S CA -0.736 57.448 58.200 -0.027 0.000 1.054 7 S CB 1.264 64.449 63.200 -0.024 0.000 0.956 7 S HN 0.294 nan 8.310 nan 0.000 0.490 8 V N 4.589 124.492 119.914 -0.019 0.000 2.275 8 V HA 0.643 4.763 4.120 -0.000 0.000 0.272 8 V C 1.338 177.426 176.094 -0.010 0.000 1.028 8 V CA 0.336 62.627 62.300 -0.015 0.000 0.810 8 V CB -0.276 31.540 31.823 -0.011 0.000 1.043 8 V HN 1.362 nan 8.190 nan 0.000 0.453 9 G N 4.827 113.621 108.800 -0.010 0.000 2.629 9 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.313 9 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.313 9 G C 0.791 175.687 174.900 -0.007 0.000 1.217 9 G CA 0.616 45.712 45.100 -0.007 0.000 0.994 9 G HN 0.552 nan 8.290 nan 0.000 0.549 10 E N 1.674 121.872 120.200 -0.004 0.000 2.371 10 E HA 0.360 4.709 4.350 -0.000 0.000 0.194 10 E C 1.487 178.085 176.600 -0.004 0.000 1.012 10 E CA 0.896 57.293 56.400 -0.004 0.000 0.860 10 E CB 0.036 29.734 29.700 -0.002 0.000 0.811 10 E HN 0.855 nan 8.360 nan 0.000 0.502 11 A N 1.284 124.102 122.820 -0.004 0.000 2.282 11 A HA 0.534 4.854 4.320 -0.000 0.000 0.319 11 A C 0.257 177.837 177.584 -0.007 0.000 1.121 11 A CA -0.338 51.697 52.037 -0.004 0.000 0.836 11 A CB 0.837 19.836 19.000 -0.002 0.000 1.146 11 A HN 0.084 nan 8.150 nan 0.000 0.494 12 T N -0.828 113.721 114.554 -0.007 0.000 2.900 12 T HA 0.759 5.108 4.350 -0.000 0.000 0.295 12 T C -0.767 173.928 174.700 -0.008 0.000 1.044 12 T CA -0.882 61.211 62.100 -0.011 0.000 0.995 12 T CB 1.410 70.271 68.868 -0.011 0.000 1.072 12 T HN 0.634 nan 8.240 nan 0.000 0.473 13 R N 1.405 121.898 120.500 -0.011 0.000 2.473 13 R HA 0.501 4.841 4.340 -0.000 0.000 0.303 13 R C -0.985 175.312 176.300 -0.006 0.000 1.002 13 R CA -0.708 55.389 56.100 -0.005 0.000 0.884 13 R CB 2.041 32.339 30.300 -0.005 0.000 1.173 13 R HN 0.708 nan 8.270 nan 0.000 0.464 14 T N 4.273 118.830 114.554 0.005 0.000 2.744 14 T HA 0.314 4.664 4.350 -0.000 0.000 0.291 14 T C -0.232 174.490 174.700 0.036 0.000 0.957 14 T CA -0.527 61.581 62.100 0.013 0.000 1.002 14 T CB 0.730 69.609 68.868 0.019 0.000 0.919 14 T HN 0.098 nan 8.240 nan 0.000 0.468 15 L N 3.956 125.208 121.223 0.047 0.000 2.265 15 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 15 L C 0.762 177.767 176.870 0.225 0.000 1.033 15 L CA -0.062 54.847 54.840 0.116 0.000 0.814 15 L CB 1.127 43.247 42.059 0.101 0.000 1.203 15 L HN 0.621 nan 8.230 nan 0.000 0.423 16 T N 2.377 117.043 114.554 0.188 0.000 2.845 16 T HA 0.208 4.558 4.350 -0.000 0.000 0.288 16 T C 0.038 174.797 174.700 0.098 0.000 0.980 16 T CA -0.541 61.655 62.100 0.161 0.000 1.071 16 T CB 0.936 69.844 68.868 0.067 0.000 0.941 16 T HN 0.505 nan 8.240 nan 0.000 0.487 17 E N 2.620 122.792 120.200 -0.046 0.000 2.366 17 E HA 0.096 4.446 4.350 -0.000 0.000 0.266 17 E C 0.261 176.703 176.600 -0.264 0.000 1.015 17 E CA 0.022 56.109 56.400 -0.521 0.000 0.906 17 E CB 0.246 29.586 29.700 -0.600 0.000 0.979 17 E HN 0.578 nan 8.360 nan 0.000 0.443 18 I N 3.146 123.563 120.570 -0.255 0.000 4.181 18 I HA 0.091 4.261 4.170 -0.000 0.000 0.331 18 I C 0.336 176.373 176.117 -0.133 0.000 1.312 18 I CA 0.164 61.382 61.300 -0.137 0.000 1.146 18 I CB 0.562 38.516 38.000 -0.076 0.000 1.074 18 I HN 0.574 nan 8.210 nan 0.000 0.402 19 Q N 0.569 120.255 119.800 -0.189 0.000 2.403 19 Q HA 0.326 4.666 4.340 -0.000 0.000 0.267 19 Q C -1.631 174.269 176.000 -0.167 0.000 0.991 19 Q CA -0.069 55.653 55.803 -0.136 0.000 0.906 19 Q CB 2.874 31.561 28.738 -0.085 0.000 1.422 19 Q HN -0.017 nan 8.270 nan 0.000 0.400 20 S N 1.421 117.054 115.700 -0.112 0.000 2.614 20 S HA 0.758 5.228 4.470 -0.000 0.000 0.275 20 S C -1.370 173.203 174.600 -0.044 0.000 1.161 20 S CA -0.066 58.082 58.200 -0.087 0.000 0.969 20 S CB 1.842 64.987 63.200 -0.093 0.000 1.059 20 S HN 0.567 nan 8.310 nan 0.000 0.482 21 T N 2.546 117.086 114.554 -0.024 0.000 2.901 21 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 21 T C 1.391 176.093 174.700 0.003 0.000 1.084 21 T CA -0.085 62.010 62.100 -0.009 0.000 1.008 21 T CB 1.453 70.319 68.868 -0.004 0.000 1.170 21 T HN 0.646 nan 8.240 nan 0.000 0.509 22 A N 1.348 124.172 122.820 0.008 0.000 1.927 22 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 22 A C 1.943 179.542 177.584 0.026 0.000 1.185 22 A CA 2.534 54.581 52.037 0.016 0.000 0.639 22 A CB -0.713 18.297 19.000 0.016 0.000 0.820 22 A HN 0.937 nan 8.150 nan 0.000 0.451 23 D N -1.596 118.820 120.400 0.027 0.000 2.197 23 D HA -0.015 4.625 4.640 -0.000 0.000 0.212 23 D C 1.243 177.568 176.300 0.041 0.000 0.963 23 D CA 0.574 54.596 54.000 0.037 0.000 0.864 23 D CB -0.141 40.679 40.800 0.034 0.000 1.009 23 D HN 0.413 nan 8.370 nan 0.000 0.479 24 R N -0.156 120.363 120.500 0.032 0.000 2.854 24 R HA 0.418 4.757 4.340 -0.000 0.000 0.271 24 R C -1.107 175.208 176.300 0.025 0.000 0.994 24 R CA -0.517 55.605 56.100 0.036 0.000 0.945 24 R CB 1.900 32.216 30.300 0.028 0.000 1.194 24 R HN 0.010 nan 8.270 nan 0.000 0.476 25 Q N 2.752 122.578 119.800 0.043 0.000 2.379 25 Q HA 0.505 4.844 4.340 -0.000 0.000 0.278 25 Q C -1.097 174.914 176.000 0.018 0.000 1.068 25 Q CA -0.768 55.036 55.803 0.003 0.000 0.816 25 Q CB 3.104 31.896 28.738 0.089 0.000 1.387 25 Q HN 0.472 nan 8.270 nan 0.000 0.413 26 I N 1.984 122.483 120.570 -0.119 0.000 2.478 26 I HA 0.441 4.610 4.170 -0.000 0.000 0.287 26 I C -1.266 174.708 176.117 -0.238 0.000 1.042 26 I CA -0.584 60.686 61.300 -0.051 0.000 1.067 26 I CB 1.174 39.154 38.000 -0.034 0.000 1.233 26 I HN 0.474 nan 8.210 nan 0.000 0.431 27 F N 4.199 124.154 119.950 0.008 0.000 2.469 27 F HA 0.536 5.062 4.527 -0.001 0.000 0.332 27 F C 0.297 176.102 175.800 0.008 0.000 1.103 27 F CA -0.518 57.484 58.000 0.005 0.000 0.979 27 F CB 1.723 40.723 39.000 -0.000 0.000 1.137 27 F HN 0.395 nan 8.300 nan 0.000 0.463 28 E N 1.468 121.753 120.200 0.141 0.000 2.317 28 E HA 0.174 4.524 4.350 -0.000 0.000 0.270 28 E C -1.346 175.302 176.600 0.081 0.000 0.885 28 E CA -0.857 55.597 56.400 0.091 0.000 0.760 28 E CB 1.856 31.583 29.700 0.045 0.000 1.227 28 E HN 0.648 nan 8.360 nan 0.000 0.434 29 E N 2.918 123.155 120.200 0.062 0.000 2.217 29 E HA 0.053 4.403 4.350 -0.000 0.000 0.279 29 E C -0.597 176.023 176.600 0.032 0.000 1.068 29 E CA -0.070 56.358 56.400 0.046 0.000 0.882 29 E CB 0.541 30.262 29.700 0.035 0.000 1.039 29 E HN 0.255 nan 8.360 nan 0.000 0.418 30 K N 3.804 124.221 120.400 0.029 0.000 2.737 30 K HA 0.171 4.491 4.320 -0.000 0.000 0.251 30 K C -0.928 175.680 176.600 0.014 0.000 1.280 30 K CA -0.106 56.192 56.287 0.019 0.000 1.219 30 K CB 0.133 32.643 32.500 0.017 0.000 1.587 30 K HN 0.206 nan 8.250 nan 0.000 0.279 31 V N -0.317 119.605 119.914 0.012 0.000 2.888 31 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 31 V C 0.462 176.559 176.094 0.006 0.000 1.114 31 V CA -0.597 61.708 62.300 0.008 0.000 0.940 31 V CB 1.703 33.531 31.823 0.009 0.000 1.021 31 V HN 0.812 nan 8.190 nan 0.000 0.426 32 G N 5.078 113.880 108.800 0.003 0.000 2.545 32 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 32 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 32 G C -2.877 172.022 174.900 -0.001 0.000 1.314 32 G CA -0.523 44.577 45.100 -0.000 0.000 0.906 32 G HN 0.739 nan 8.290 nan 0.000 0.563 33 P HA 0.379 nan 4.420 nan 0.000 0.267 33 P C 1.334 178.632 177.300 -0.002 0.000 1.200 33 P CA -0.301 62.796 63.100 -0.005 0.000 0.772 33 P CB 0.215 31.909 31.700 -0.009 0.000 0.855 34 L N 1.202 122.424 121.223 -0.002 0.000 2.275 34 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 34 L C 1.041 177.911 176.870 0.000 0.000 1.119 34 L CA 0.446 55.286 54.840 0.000 0.000 0.790 34 L CB -0.607 41.452 42.059 -0.000 0.000 0.919 34 L HN 0.267 nan 8.230 nan 0.000 0.443 35 V N -1.625 118.288 119.914 -0.003 0.000 2.583 35 V HA 0.644 4.764 4.120 -0.000 0.000 0.287 35 V C 1.099 177.189 176.094 -0.006 0.000 1.051 35 V CA -0.240 62.057 62.300 -0.004 0.000 1.010 35 V CB 0.533 32.352 31.823 -0.008 0.000 0.988 35 V HN 0.440 nan 8.190 nan 0.000 0.478 36 G N 3.318 112.117 108.800 -0.002 0.000 2.176 36 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 36 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 36 G C 0.288 175.190 174.900 0.004 0.000 1.024 36 G CA 0.397 45.495 45.100 -0.004 0.000 0.755 36 G HN 0.983 nan 8.290 nan 0.000 0.507 37 R N -0.944 119.563 120.500 0.011 0.000 2.643 37 R HA 0.416 4.756 4.340 -0.000 0.000 0.270 37 R C 0.815 177.133 176.300 0.029 0.000 1.061 37 R CA -0.727 55.383 56.100 0.018 0.000 1.107 37 R CB 0.633 30.945 30.300 0.020 0.000 0.999 37 R HN 0.289 nan 8.270 nan 0.000 0.460 38 L N 2.622 123.865 121.223 0.033 0.000 2.499 38 L HA 0.057 4.397 4.340 -0.000 0.000 0.273 38 L C 0.018 176.923 176.870 0.057 0.000 1.195 38 L CA 1.054 55.920 54.840 0.044 0.000 0.882 38 L CB 0.140 42.222 42.059 0.039 0.000 1.133 38 L HN 0.499 nan 8.230 nan 0.000 0.483 39 R N 4.619 125.160 120.500 0.068 0.000 2.628 39 R HA 0.610 4.950 4.340 -0.000 0.000 0.288 39 R C -1.906 174.455 176.300 0.101 0.000 0.980 39 R CA -0.941 55.210 56.100 0.085 0.000 0.891 39 R CB 1.446 31.789 30.300 0.072 0.000 1.188 39 R HN 0.637 nan 8.270 nan 0.000 0.450 40 L N 3.228 124.532 121.223 0.136 0.000 2.319 40 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 40 L C -1.173 175.809 176.870 0.186 0.000 1.005 40 L CA 0.123 55.048 54.840 0.141 0.000 0.828 40 L CB 2.083 44.200 42.059 0.097 0.000 1.227 40 L HN 0.600 nan 8.230 nan 0.000 0.415 41 T N 4.521 119.161 114.554 0.143 0.000 2.795 41 T HA 0.863 5.213 4.350 -0.000 0.000 0.282 41 T C -0.378 174.401 174.700 0.132 0.000 0.980 41 T CA -0.308 61.872 62.100 0.132 0.000 1.012 41 T CB 1.379 70.305 68.868 0.097 0.000 0.936 41 T HN 0.800 nan 8.240 nan 0.000 0.457 42 A N 2.553 125.456 122.820 0.139 0.000 2.449 42 A HA 0.886 5.206 4.320 -0.000 0.000 0.302 42 A C -0.303 177.340 177.584 0.099 0.000 1.048 42 A CA -0.858 51.250 52.037 0.118 0.000 0.708 42 A CB 1.510 20.587 19.000 0.129 0.000 1.274 42 A HN 0.955 nan 8.150 nan 0.000 0.410 43 S N 0.726 116.475 115.700 0.083 0.000 2.556 43 S HA 0.747 5.217 4.470 -0.000 0.000 0.271 43 S C -1.443 173.201 174.600 0.073 0.000 1.135 43 S CA -0.630 57.614 58.200 0.073 0.000 0.858 43 S CB 1.431 64.671 63.200 0.067 0.000 1.114 43 S HN 1.791 nan 8.310 nan 0.000 0.468 44 L N 1.475 122.743 121.223 0.074 0.000 2.362 44 L HA 0.785 5.124 4.340 -0.000 0.000 0.275 44 L C -0.788 176.152 176.870 0.117 0.000 0.998 44 L CA -0.287 54.609 54.840 0.093 0.000 0.820 44 L CB 1.569 43.669 42.059 0.069 0.000 1.270 44 L HN 0.932 nan 8.230 nan 0.000 0.415 45 R N 3.560 124.150 120.500 0.150 0.000 2.548 45 R HA 0.401 4.741 4.340 -0.000 0.000 0.280 45 R C -1.164 175.201 176.300 0.108 0.000 1.061 45 R CA -0.783 55.386 56.100 0.115 0.000 0.915 45 R CB 2.223 32.565 30.300 0.069 0.000 1.210 45 R HN 0.656 nan 8.270 nan 0.000 0.442 46 Q N 1.748 121.558 119.800 0.017 0.000 2.354 46 Q HA 0.096 4.436 4.340 -0.000 0.000 0.244 46 Q C 0.056 175.988 176.000 -0.113 0.000 0.969 46 Q CA -0.466 55.224 55.803 -0.189 0.000 0.885 46 Q CB 0.861 29.449 28.738 -0.250 0.000 1.241 46 Q HN 0.501 nan 8.270 nan 0.000 0.461 47 N N 0.211 118.824 118.700 -0.144 0.000 2.408 47 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 47 N C 0.830 176.293 175.510 -0.079 0.000 1.242 47 N CA 0.253 53.254 53.050 -0.082 0.000 0.959 47 N CB 0.319 38.766 38.487 -0.068 0.000 1.201 47 N HN 0.623 nan 8.380 nan 0.000 0.511 48 G N -0.389 108.382 108.800 -0.049 0.000 2.440 48 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 48 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 48 G C 1.301 176.174 174.900 -0.046 0.000 1.154 48 G CA 1.370 46.447 45.100 -0.040 0.000 0.767 48 G HN 0.833 nan 8.290 nan 0.000 0.552 49 A N 0.097 122.887 122.820 -0.049 0.000 2.172 49 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 49 A C 1.548 179.090 177.584 -0.070 0.000 1.154 49 A CA 1.556 53.563 52.037 -0.049 0.000 0.701 49 A CB -0.318 18.658 19.000 -0.041 0.000 0.789 49 A HN 0.476 nan 8.150 nan 0.000 0.465 50 K N -1.786 118.548 120.400 -0.110 0.000 3.160 50 K HA -0.186 4.134 4.320 -0.000 0.000 0.280 50 K C 0.772 177.271 176.600 -0.170 0.000 1.154 50 K CA 1.107 57.294 56.287 -0.168 0.000 0.822 50 K CB -2.609 29.823 32.500 -0.113 0.000 1.239 50 K HN 0.799 nan 8.250 nan 0.000 0.489 51 T N -2.928 111.545 114.554 -0.135 0.000 3.044 51 T HA 0.475 4.825 4.350 -0.000 0.000 0.250 51 T C 0.541 175.188 174.700 -0.088 0.000 1.081 51 T CA 0.298 62.347 62.100 -0.085 0.000 1.040 51 T CB 0.575 69.416 68.868 -0.046 0.000 0.962 51 T HN 0.428 nan 8.240 nan 0.000 0.506 52 A N 0.042 122.765 122.820 -0.163 0.000 2.587 52 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 52 A C -1.893 175.539 177.584 -0.254 0.000 1.087 52 A CA -1.125 50.852 52.037 -0.100 0.000 0.692 52 A CB 1.094 20.083 19.000 -0.019 0.000 1.291 52 A HN 0.296 nan 8.150 nan 0.000 0.407 53 Y N 0.526 120.837 120.300 0.018 0.000 2.487 53 Y HA 0.727 5.277 4.550 0.001 0.000 0.337 53 Y C 0.468 176.384 175.900 0.026 0.000 1.076 53 Y CA -0.777 57.335 58.100 0.020 0.000 1.115 53 Y CB 1.632 40.103 38.460 0.018 0.000 1.235 53 Y HN 0.505 nan 8.280 nan 0.000 0.468 54 R N 1.680 122.294 120.500 0.190 0.000 2.409 54 R HA 0.454 4.794 4.340 -0.000 0.000 0.313 54 R C -1.594 174.781 176.300 0.125 0.000 0.953 54 R CA -0.843 55.334 56.100 0.129 0.000 0.849 54 R CB 1.319 31.671 30.300 0.086 0.000 1.171 54 R HN 0.437 nan 8.270 nan 0.000 0.458 55 V N 3.871 123.850 119.914 0.109 0.000 2.432 55 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 55 V C 0.063 176.215 176.094 0.098 0.000 1.043 55 V CA -0.678 61.675 62.300 0.088 0.000 0.925 55 V CB 1.163 33.024 31.823 0.063 0.000 0.985 55 V HN 0.522 nan 8.190 nan 0.000 0.466 56 N N 4.715 123.473 118.700 0.096 0.000 2.372 56 N HA 0.736 5.476 4.740 -0.000 0.000 0.291 56 N C -1.080 174.499 175.510 0.115 0.000 1.024 56 N CA -0.379 52.738 53.050 0.112 0.000 0.873 56 N CB 1.889 40.434 38.487 0.097 0.000 1.206 56 N HN 0.553 nan 8.380 nan 0.000 0.486 57 L N 1.156 122.475 121.223 0.159 0.000 2.408 57 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 57 L C -0.340 176.679 176.870 0.249 0.000 0.986 57 L CA -0.751 54.181 54.840 0.153 0.000 0.820 57 L CB 2.287 44.374 42.059 0.048 0.000 1.303 57 L HN 0.345 nan 8.230 nan 0.000 0.411 58 K N 3.358 123.873 120.400 0.193 0.000 2.613 58 K HA 0.486 4.806 4.320 -0.000 0.000 0.248 58 K C -1.883 174.817 176.600 0.166 0.000 0.959 58 K CA -0.634 55.768 56.287 0.191 0.000 0.855 58 K CB 1.770 34.353 32.500 0.138 0.000 1.143 58 K HN 0.389 nan 8.250 nan 0.000 0.437 59 L N 4.463 125.800 121.223 0.190 0.000 2.265 59 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 59 L C -1.283 175.674 176.870 0.145 0.000 1.033 59 L CA -0.004 54.924 54.840 0.146 0.000 0.814 59 L CB 1.100 43.236 42.059 0.127 0.000 1.203 59 L HN 0.593 nan 8.230 nan 0.000 0.423 60 D N 4.964 125.433 120.400 0.114 0.000 2.329 60 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 60 D C -0.600 175.754 176.300 0.091 0.000 1.088 60 D CA 0.072 54.133 54.000 0.102 0.000 0.835 60 D CB 1.533 42.383 40.800 0.084 0.000 1.078 60 D HN 0.505 nan 8.370 nan 0.000 0.495 61 Q N 1.651 121.512 119.800 0.101 0.000 2.425 61 Q HA 0.537 4.877 4.340 -0.000 0.000 0.254 61 Q C -1.046 175.002 176.000 0.080 0.000 1.032 61 Q CA -0.726 55.130 55.803 0.087 0.000 0.798 61 Q CB 1.090 29.890 28.738 0.103 0.000 1.210 61 Q HN 0.535 nan 8.270 nan 0.000 0.491 62 A N 3.191 126.034 122.820 0.038 0.000 2.304 62 A HA 0.251 4.571 4.320 -0.000 0.000 0.271 62 A C -0.476 177.057 177.584 -0.086 0.000 1.091 62 A CA -0.398 51.633 52.037 -0.009 0.000 0.812 62 A CB 0.726 19.717 19.000 -0.015 0.000 1.056 62 A HN 0.802 nan 8.150 nan 0.000 0.489 63 D N 1.524 121.775 120.400 -0.249 0.000 2.441 63 D HA 0.383 5.023 4.640 -0.000 0.000 0.231 63 D C -0.844 175.282 176.300 -0.290 0.000 1.073 63 D CA -0.146 53.627 54.000 -0.377 0.000 0.850 63 D CB 1.409 41.636 40.800 -0.955 0.000 1.062 63 D HN 0.416 nan 8.370 nan 0.000 0.524 64 V N 2.563 122.380 119.914 -0.161 0.000 2.394 64 V HA 0.628 4.748 4.120 -0.000 0.000 0.282 64 V C -0.033 176.007 176.094 -0.091 0.000 1.031 64 V CA -0.621 61.614 62.300 -0.108 0.000 0.881 64 V CB 1.123 32.909 31.823 -0.063 0.000 0.982 64 V HN 0.269 nan 8.190 nan 0.000 0.451 65 V N 1.685 121.552 119.914 -0.078 0.000 2.630 65 V HA 0.780 4.900 4.120 -0.000 0.000 0.305 65 V C -0.413 175.661 176.094 -0.033 0.000 1.046 65 V CA -0.229 62.040 62.300 -0.050 0.000 0.934 65 V CB 1.706 33.502 31.823 -0.044 0.000 1.003 65 V HN 0.973 nan 8.190 nan 0.000 0.451 66 D N 2.842 123.228 120.400 -0.023 0.000 2.735 66 D HA 0.240 4.880 4.640 -0.000 0.000 0.291 66 D C 0.025 176.319 176.300 -0.011 0.000 1.205 66 D CA -0.069 53.922 54.000 -0.016 0.000 0.777 66 D CB 0.516 41.307 40.800 -0.015 0.000 1.234 66 D HN 0.856 nan 8.370 nan 0.000 0.520 67 S N 0.539 116.233 115.700 -0.009 0.000 3.363 67 S HA 0.684 5.154 4.470 -0.000 0.000 0.267 67 S C 0.805 175.402 174.600 -0.004 0.000 1.288 67 S CA 0.036 58.233 58.200 -0.005 0.000 0.948 67 S CB 0.614 63.812 63.200 -0.003 0.000 1.397 67 S HN 0.625 nan 8.310 nan 0.000 0.493 76 P HA 0.311 nan 4.420 nan 0.000 0.270 76 P C -1.448 175.842 177.300 -0.017 0.000 1.223 76 P CA -0.249 62.841 63.100 -0.016 0.000 0.785 76 P CB 0.642 32.333 31.700 -0.016 0.000 0.923 77 K N 1.078 121.463 120.400 -0.025 0.000 2.606 77 K HA 0.297 4.617 4.320 -0.000 0.000 0.259 77 K C -1.772 174.802 176.600 -0.043 0.000 1.001 77 K CA -0.482 55.789 56.287 -0.026 0.000 0.881 77 K CB 0.676 33.164 32.500 -0.019 0.000 1.288 77 K HN 0.062 nan 8.250 nan 0.000 0.452 78 V N 6.384 126.274 119.914 -0.041 0.000 2.446 78 V HA 0.145 4.264 4.120 -0.000 0.000 0.276 78 V C 1.594 177.647 176.094 -0.068 0.000 1.030 78 V CA 0.191 62.453 62.300 -0.064 0.000 1.033 78 V CB 0.811 32.612 31.823 -0.036 0.000 0.993 78 V HN 0.809 nan 8.190 nan 0.000 0.477 79 R N 4.122 124.537 120.500 -0.141 0.000 2.055 79 R HA 0.058 4.398 4.340 -0.000 0.000 0.226 79 R C 0.143 176.444 176.300 0.001 0.000 1.135 79 R CA 1.085 57.122 56.100 -0.105 0.000 0.959 79 R CB 0.278 30.462 30.300 -0.193 0.000 0.854 79 R HN 0.808 nan 8.270 nan 0.000 0.431 80 Y N -3.847 116.460 120.300 0.012 0.000 2.670 80 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 80 Y C -1.331 174.579 175.900 0.017 0.000 1.185 80 Y CA -1.395 56.713 58.100 0.013 0.000 1.053 80 Y CB 1.124 39.591 38.460 0.010 0.000 1.298 80 Y HN -0.286 nan 8.280 nan 0.000 0.459 81 T N 1.943 116.668 114.554 0.284 0.000 2.861 81 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 81 T C -1.130 173.693 174.700 0.205 0.000 1.003 81 T CA -0.859 61.358 62.100 0.195 0.000 0.977 81 T CB 1.646 70.578 68.868 0.106 0.000 0.996 81 T HN 0.616 nan 8.240 nan 0.000 0.448 82 Q N 1.420 121.334 119.800 0.190 0.000 2.342 82 Q HA 0.797 5.137 4.340 -0.000 0.000 0.267 82 Q C -1.195 174.880 176.000 0.125 0.000 1.038 82 Q CA -1.000 54.883 55.803 0.132 0.000 0.832 82 Q CB 2.707 31.530 28.738 0.141 0.000 1.323 82 Q HN 0.378 nan 8.270 nan 0.000 0.448 83 V N 1.285 121.260 119.914 0.102 0.000 2.841 83 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 83 V C -1.467 174.724 176.094 0.163 0.000 1.090 83 V CA -0.886 61.490 62.300 0.126 0.000 0.930 83 V CB 2.423 34.298 31.823 0.085 0.000 1.014 83 V HN 0.743 nan 8.190 nan 0.000 0.425 84 W N 4.633 125.935 121.300 0.004 0.000 2.543 84 W HA 0.660 5.320 4.660 -0.001 0.000 0.318 84 W C -0.015 176.460 176.519 -0.074 0.000 1.002 84 W CA -0.710 56.602 57.345 -0.055 0.000 1.302 84 W CB 1.812 31.251 29.460 -0.036 0.000 1.299 84 W HN 0.726 nan 8.180 nan 0.000 0.424 85 S N 4.279 120.102 115.700 0.205 0.000 2.681 85 S HA 0.690 5.160 4.470 -0.000 0.000 0.299 85 S C -0.809 173.781 174.600 -0.017 0.000 1.113 85 S CA -0.400 57.894 58.200 0.157 0.000 1.013 85 S CB 2.406 65.675 63.200 0.116 0.000 1.076 85 S HN 0.488 nan 8.310 nan 0.000 0.534 86 H N 0.297 119.478 119.070 0.186 0.000 2.717 86 H HA 0.537 5.093 4.556 -0.001 0.000 0.366 86 H C -1.600 173.792 175.328 0.106 0.000 1.132 86 H CA -0.531 55.611 56.048 0.157 0.000 1.180 86 H CB 2.100 31.936 29.762 0.123 0.000 1.678 86 H HN 0.715 nan 8.280 nan 0.000 0.537 87 D N 2.605 123.121 120.400 0.194 0.000 2.476 87 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 87 D C -1.216 175.157 176.300 0.122 0.000 1.291 87 D CA -0.429 53.651 54.000 0.134 0.000 0.939 87 D CB 1.317 42.171 40.800 0.091 0.000 1.221 87 D HN 0.179 nan 8.370 nan 0.000 0.567 88 V N 2.971 122.957 119.914 0.119 0.000 2.417 88 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 88 V C 0.499 176.651 176.094 0.096 0.000 1.024 88 V CA -0.648 61.716 62.300 0.106 0.000 0.861 88 V CB 1.716 33.603 31.823 0.106 0.000 0.985 88 V HN 0.517 nan 8.190 nan 0.000 0.436 89 T N 6.586 121.192 114.554 0.087 0.000 2.753 89 T HA 0.660 5.010 4.350 -0.000 0.000 0.297 89 T C -0.279 174.477 174.700 0.093 0.000 0.981 89 T CA 0.057 62.209 62.100 0.086 0.000 0.956 89 T CB 0.319 69.227 68.868 0.066 0.000 0.936 89 T HN 0.396 nan 8.240 nan 0.000 0.463 90 I N 3.311 123.957 120.570 0.126 0.000 2.404 90 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 90 I C -0.123 176.098 176.117 0.174 0.000 0.992 90 I CA -0.906 60.474 61.300 0.134 0.000 1.149 90 I CB 1.892 39.965 38.000 0.121 0.000 1.315 90 I HN 0.267 nan 8.210 nan 0.000 0.446 91 V N 5.712 125.703 119.914 0.127 0.000 2.465 91 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 91 V C 1.133 177.316 176.094 0.148 0.000 1.045 91 V CA -0.121 62.245 62.300 0.109 0.000 0.938 91 V CB 1.356 33.218 31.823 0.065 0.000 0.986 91 V HN 0.980 nan 8.190 nan 0.000 0.467 92 A N 4.378 127.292 122.820 0.157 0.000 1.969 92 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 92 A C 1.595 179.259 177.584 0.133 0.000 1.169 92 A CA 1.650 53.824 52.037 0.228 0.000 0.635 92 A CB -0.428 18.662 19.000 0.151 0.000 0.810 92 A HN 0.937 nan 8.150 nan 0.000 0.445 93 N N 0.523 119.270 118.700 0.079 0.000 2.313 93 N HA 0.020 4.760 4.740 -0.000 0.000 0.207 93 N C 0.126 175.664 175.510 0.045 0.000 1.141 93 N CA 0.538 53.620 53.050 0.054 0.000 0.830 93 N CB -0.700 37.809 38.487 0.037 0.000 1.008 93 N HN 0.331 nan 8.380 nan 0.000 0.481 94 S N -0.264 115.468 115.700 0.053 0.000 2.576 94 S HA 0.247 4.717 4.470 -0.000 0.000 0.276 94 S C 0.523 175.141 174.600 0.030 0.000 1.339 94 S CA -0.603 57.622 58.200 0.041 0.000 1.039 94 S CB 0.352 63.581 63.200 0.048 0.000 0.902 94 S HN 0.400 nan 8.310 nan 0.000 0.516 95 T N -0.642 113.927 114.554 0.024 0.000 2.926 95 T HA 0.175 4.525 4.350 -0.000 0.000 0.307 95 T C 0.913 175.622 174.700 0.015 0.000 1.059 95 T CA -0.314 61.796 62.100 0.017 0.000 1.122 95 T CB 0.564 69.441 68.868 0.016 0.000 0.972 95 T HN 0.830 nan 8.240 nan 0.000 0.545 96 E N 1.600 121.804 120.200 0.007 0.000 2.085 96 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 96 E C 2.331 178.936 176.600 0.008 0.000 0.994 96 E CA 1.245 57.645 56.400 0.000 0.000 0.801 96 E CB -0.493 29.202 29.700 -0.009 0.000 0.743 96 E HN 0.878 nan 8.360 nan 0.000 0.453 97 A N 0.879 123.706 122.820 0.011 0.000 1.908 97 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 97 A C 2.318 179.917 177.584 0.026 0.000 1.181 97 A CA 2.199 54.246 52.037 0.017 0.000 0.627 97 A CB -0.834 18.175 19.000 0.015 0.000 0.818 97 A HN 0.466 nan 8.150 nan 0.000 0.445 98 S N -0.037 115.678 115.700 0.025 0.000 2.399 98 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 98 S C 1.969 176.594 174.600 0.041 0.000 1.022 98 S CA 1.317 59.536 58.200 0.031 0.000 0.983 98 S CB -0.456 62.762 63.200 0.030 0.000 0.803 98 S HN 0.654 nan 8.310 nan 0.000 0.480 99 R N 0.949 121.472 120.500 0.038 0.000 2.093 99 R HA 0.138 4.478 4.340 -0.000 0.000 0.224 99 R C 2.417 178.763 176.300 0.076 0.000 1.101 99 R CA 1.239 57.368 56.100 0.047 0.000 0.979 99 R CB -0.284 30.028 30.300 0.019 0.000 0.877 99 R HN 0.373 nan 8.270 nan 0.000 0.441 100 K N 1.079 121.516 120.400 0.062 0.000 2.057 100 K HA -0.069 4.250 4.320 -0.000 0.000 0.206 100 K C 2.137 178.814 176.600 0.129 0.000 1.050 100 K CA 1.772 58.117 56.287 0.096 0.000 0.935 100 K CB -0.457 32.073 32.500 0.050 0.000 0.715 100 K HN -0.018 nan 8.250 nan 0.000 0.439 101 S N -0.123 115.623 115.700 0.077 0.000 2.370 101 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 101 S C 1.862 176.494 174.600 0.053 0.000 1.033 101 S CA 1.390 59.624 58.200 0.057 0.000 1.011 101 S CB -0.475 62.748 63.200 0.038 0.000 0.852 101 S HN 0.367 nan 8.310 nan 0.000 0.457 102 L N 0.598 121.862 121.223 0.068 0.000 2.046 102 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 102 L C 2.115 179.021 176.870 0.061 0.000 1.077 102 L CA 2.203 57.081 54.840 0.062 0.000 0.747 102 L CB -1.178 40.925 42.059 0.073 0.000 0.896 102 L HN 0.560 nan 8.230 nan 0.000 0.432 103 Y N 0.399 120.702 120.300 0.004 0.000 2.097 103 Y HA -0.283 4.267 4.550 -0.001 0.000 0.282 103 Y C 2.289 178.186 175.900 -0.005 0.000 1.152 103 Y CA 2.181 60.277 58.100 -0.006 0.000 1.136 103 Y CB -0.450 37.998 38.460 -0.019 0.000 0.975 103 Y HN 0.308 nan 8.280 nan 0.000 0.498 104 D N 0.286 120.632 120.400 -0.091 0.000 2.104 104 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 104 D C 2.337 178.547 176.300 -0.151 0.000 0.994 104 D CA 1.815 55.738 54.000 -0.129 0.000 0.830 104 D CB -0.535 40.276 40.800 0.018 0.000 0.959 104 D HN 0.420 nan 8.370 nan 0.000 0.452 105 L N 0.529 121.702 121.223 -0.083 0.000 2.083 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 105 L C 2.448 179.270 176.870 -0.079 0.000 1.083 105 L CA 1.144 55.948 54.840 -0.060 0.000 0.752 105 L CB -0.531 41.516 42.059 -0.019 0.000 0.899 105 L HN 0.034 nan 8.230 nan 0.000 0.433 106 T N -0.987 113.495 114.554 -0.119 0.000 2.896 106 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 106 T C 1.907 176.512 174.700 -0.158 0.000 1.050 106 T CA 1.013 63.053 62.100 -0.100 0.000 1.140 106 T CB -0.015 68.811 68.868 -0.068 0.000 0.877 106 T HN 0.235 nan 8.240 nan 0.000 0.457 107 K N 1.042 121.247 120.400 -0.326 0.000 2.032 107 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 107 K C 2.654 179.159 176.600 -0.158 0.000 1.048 107 K CA 1.594 57.694 56.287 -0.311 0.000 0.927 107 K CB -0.319 31.881 32.500 -0.500 0.000 0.712 107 K HN 0.220 nan 8.250 nan 0.000 0.441 108 S N 0.569 116.190 115.700 -0.130 0.000 2.356 108 S HA -0.154 4.315 4.470 -0.000 0.000 0.223 108 S C 1.947 176.525 174.600 -0.037 0.000 1.032 108 S CA 1.213 59.372 58.200 -0.068 0.000 1.005 108 S CB -0.359 62.809 63.200 -0.053 0.000 0.867 108 S HN 0.373 nan 8.310 nan 0.000 0.449 109 L N 1.850 123.056 121.223 -0.029 0.000 1.989 109 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 109 L C 2.368 179.260 176.870 0.037 0.000 1.071 109 L CA 1.952 56.797 54.840 0.010 0.000 0.749 109 L CB -0.992 41.081 42.059 0.023 0.000 0.890 109 L HN 0.247 nan 8.230 nan 0.000 0.431 110 V N 0.135 120.071 119.914 0.036 0.000 2.407 110 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 110 V C 2.713 178.821 176.094 0.024 0.000 1.055 110 V CA 1.556 63.894 62.300 0.062 0.000 1.049 110 V CB -1.377 30.442 31.823 -0.007 0.000 0.662 110 V HN 0.626 nan 8.190 nan 0.000 0.455 111 A N 0.176 122.988 122.820 -0.013 0.000 2.119 111 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 111 A C 1.557 179.144 177.584 0.005 0.000 1.153 111 A CA 1.143 53.171 52.037 -0.015 0.000 0.692 111 A CB -0.788 18.193 19.000 -0.033 0.000 0.799 111 A HN 0.634 nan 8.150 nan 0.000 0.458 112 T N -2.459 112.105 114.554 0.016 0.000 2.926 112 T HA 0.265 4.615 4.350 -0.000 0.000 0.307 112 T C 1.029 175.746 174.700 0.030 0.000 1.059 112 T CA 0.245 62.357 62.100 0.019 0.000 1.122 112 T CB 1.135 70.015 68.868 0.020 0.000 0.972 112 T HN 0.135 nan 8.240 nan 0.000 0.545 113 S N 1.582 117.295 115.700 0.022 0.000 2.402 113 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 113 S C 2.135 176.751 174.600 0.027 0.000 1.021 113 S CA 0.829 59.043 58.200 0.024 0.000 0.974 113 S CB -0.350 62.859 63.200 0.016 0.000 0.800 113 S HN 0.777 nan 8.310 nan 0.000 0.484 114 Q N 0.564 120.378 119.800 0.023 0.000 2.061 114 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 114 Q C 2.268 178.285 176.000 0.028 0.000 0.984 114 Q CA 1.482 57.297 55.803 0.020 0.000 0.846 114 Q CB -0.395 28.351 28.738 0.015 0.000 0.902 114 Q HN 0.400 nan 8.270 nan 0.000 0.421 115 V N 0.946 120.888 119.914 0.047 0.000 2.515 115 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 115 V C 2.119 178.271 176.094 0.096 0.000 1.058 115 V CA 1.810 64.155 62.300 0.075 0.000 1.064 115 V CB -0.525 31.374 31.823 0.126 0.000 0.675 115 V HN 0.399 nan 8.190 nan 0.000 0.461 116 E N 0.425 120.678 120.200 0.089 0.000 2.051 116 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 116 E C 1.844 178.477 176.600 0.056 0.000 0.991 116 E CA 1.882 58.335 56.400 0.088 0.000 0.799 116 E CB -0.104 29.635 29.700 0.064 0.000 0.748 116 E HN 0.680 nan 8.360 nan 0.000 0.449 117 D N -0.042 120.378 120.400 0.034 0.000 2.117 117 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 117 D C 1.856 178.158 176.300 0.003 0.000 0.987 117 D CA 0.835 54.845 54.000 0.017 0.000 0.829 117 D CB -0.032 40.774 40.800 0.011 0.000 0.961 117 D HN 0.113 nan 8.370 nan 0.000 0.460 118 L N 0.117 121.339 121.223 -0.002 0.000 2.012 118 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 118 L C 1.995 178.836 176.870 -0.049 0.000 1.073 118 L CA 1.536 56.359 54.840 -0.029 0.000 0.748 118 L CB -0.449 41.588 42.059 -0.037 0.000 0.891 118 L HN -0.014 nan 8.230 nan 0.000 0.431 119 V N -1.586 118.305 119.914 -0.039 0.000 2.488 119 V HA -0.157 3.962 4.120 -0.000 0.000 0.246 119 V C 2.316 178.398 176.094 -0.020 0.000 1.046 119 V CA 1.367 63.627 62.300 -0.066 0.000 1.053 119 V CB -0.020 31.772 31.823 -0.051 0.000 0.679 119 V HN 0.323 nan 8.190 nan 0.000 0.458 120 V N 0.224 120.147 119.914 0.014 0.000 2.725 120 V HA 0.040 4.160 4.120 -0.000 0.000 0.247 120 V C 1.475 177.570 176.094 0.001 0.000 1.058 120 V CA 1.397 63.709 62.300 0.019 0.000 1.080 120 V CB -0.359 31.486 31.823 0.037 0.000 0.713 120 V HN 0.574 nan 8.190 nan 0.000 0.465 121 N N -0.492 118.204 118.700 -0.006 0.000 2.160 121 N HA 0.297 5.037 4.740 -0.000 0.000 0.226 121 N C 0.493 175.990 175.510 -0.021 0.000 1.256 121 N CA -0.004 53.039 53.050 -0.011 0.000 0.890 121 N CB 1.399 39.884 38.487 -0.004 0.000 1.116 121 N HN 0.266 nan 8.380 nan 0.000 0.517 122 L N 0.146 121.350 121.223 -0.030 0.000 3.843 122 L HA -0.181 4.159 4.340 -0.000 0.000 0.411 122 L C -0.621 176.231 176.870 -0.031 0.000 1.205 122 L CA 0.166 54.983 54.840 -0.039 0.000 0.945 122 L CB -2.182 39.851 42.059 -0.042 0.000 1.929 122 L HN -0.125 nan 8.230 nan 0.000 0.934 123 V N 0.530 120.430 119.914 -0.023 0.000 2.432 123 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 123 V C -1.427 174.656 176.094 -0.019 0.000 1.046 123 V CA -1.164 61.125 62.300 -0.017 0.000 0.945 123 V CB 1.216 33.033 31.823 -0.010 0.000 0.992 123 V HN -0.024 nan 8.190 nan 0.000 0.471 124 P HA 0.065 nan 4.420 nan 0.000 0.266 124 P C -0.008 177.283 177.300 -0.014 0.000 1.193 124 P CA 0.059 63.147 63.100 -0.020 0.000 0.770 124 P CB 0.444 32.133 31.700 -0.017 0.000 0.836 125 L N 1.565 122.780 121.223 -0.014 0.000 2.476 125 L HA 0.453 4.792 4.340 -0.000 0.000 0.264 125 L C 1.039 177.906 176.870 -0.006 0.000 1.224 125 L CA 0.354 55.190 54.840 -0.008 0.000 0.821 125 L CB -0.525 41.531 42.059 -0.007 0.000 1.101 125 L HN 0.685 nan 8.230 nan 0.000 0.488 126 G N 1.284 110.082 108.800 -0.002 0.000 3.355 126 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 126 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 126 G C -1.021 173.879 174.900 -0.001 0.000 1.097 126 G CA -0.924 44.174 45.100 -0.002 0.000 0.881 126 G HN 0.441 nan 8.290 nan 0.000 0.550 127 R N 0.000 120.500 120.500 -0.000 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 127 R CB 0.000 30.301 30.300 0.001 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535