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_J 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 0.000 174.596 174.600 -0.007 0.000 1.055 -1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 -1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 0 M N 2.195 121.791 119.600 -0.006 0.000 2.321 0 M HA 0.513 4.993 4.480 -0.000 0.000 0.315 0 M C -0.301 175.998 176.300 -0.001 0.000 1.052 0 M CA -0.193 55.106 55.300 -0.002 0.000 0.936 0 M CB 1.673 34.273 32.600 0.002 0.000 1.639 0 M HN 0.233 nan 8.290 nan 0.000 0.433 1 S N 3.402 119.103 115.700 0.002 0.000 2.549 1 S HA 0.246 4.715 4.470 -0.000 0.000 0.283 1 S C -0.348 174.267 174.600 0.026 0.000 1.320 1 S CA 0.073 58.277 58.200 0.007 0.000 1.058 1 S CB 0.308 63.514 63.200 0.010 0.000 0.882 1 S HN 0.522 nan 8.310 nan 0.000 0.498 2 K N 3.315 123.739 120.400 0.040 0.000 2.323 2 K HA 0.421 4.740 4.320 -0.000 0.000 0.259 2 K C -0.460 176.251 176.600 0.186 0.000 0.947 2 K CA -0.684 55.663 56.287 0.100 0.000 0.819 2 K CB 1.815 34.377 32.500 0.104 0.000 1.109 2 K HN 0.789 nan 8.250 nan 0.000 0.429 3 T N -0.354 114.302 114.554 0.169 0.000 2.907 3 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 3 T C -0.381 174.354 174.700 0.058 0.000 1.043 3 T CA -0.868 61.328 62.100 0.161 0.000 1.003 3 T CB 1.490 70.406 68.868 0.080 0.000 1.084 3 T HN 0.566 nan 8.240 nan 0.000 0.483 4 I N 1.859 122.396 120.570 -0.055 0.000 2.465 4 I HA 0.667 4.836 4.170 -0.000 0.000 0.291 4 I C -1.478 174.577 176.117 -0.103 0.000 1.014 4 I CA -1.205 59.995 61.300 -0.166 0.000 1.093 4 I CB 1.569 39.335 38.000 -0.390 0.000 1.267 4 I HN 0.576 nan 8.210 nan 0.000 0.431 5 V N 8.046 127.913 119.914 -0.079 0.000 2.357 5 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 5 V C -0.132 175.925 176.094 -0.060 0.000 1.018 5 V CA -0.562 61.706 62.300 -0.052 0.000 0.841 5 V CB 1.355 33.158 31.823 -0.033 0.000 0.991 5 V HN 0.520 nan 8.190 nan 0.000 0.437 6 L N 4.725 125.914 121.223 -0.056 0.000 2.295 6 L HA 0.668 5.008 4.340 -0.000 0.000 0.285 6 L C 0.180 177.027 176.870 -0.038 0.000 1.035 6 L CA -0.229 54.577 54.840 -0.056 0.000 0.806 6 L CB 1.889 43.910 42.059 -0.062 0.000 1.214 6 L HN 0.728 nan 8.230 nan 0.000 0.426 7 S N 2.031 117.710 115.700 -0.036 0.000 2.478 7 S HA 0.702 5.172 4.470 -0.000 0.000 0.312 7 S C -0.553 174.032 174.600 -0.025 0.000 1.094 7 S CA -0.779 57.405 58.200 -0.026 0.000 1.081 7 S CB 2.019 65.206 63.200 -0.022 0.000 1.007 7 S HN 0.249 nan 8.310 nan 0.000 0.475 8 V N 3.254 123.157 119.914 -0.018 0.000 2.325 8 V HA 0.735 4.854 4.120 -0.000 0.000 0.280 8 V C 1.046 177.135 176.094 -0.009 0.000 1.016 8 V CA 0.497 62.788 62.300 -0.015 0.000 0.818 8 V CB 0.015 31.831 31.823 -0.012 0.000 1.019 8 V HN 1.489 nan 8.190 nan 0.000 0.434 9 G N 4.095 112.890 108.800 -0.009 0.000 2.527 9 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.268 9 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.268 9 G C 0.822 175.718 174.900 -0.006 0.000 1.175 9 G CA 0.692 45.788 45.100 -0.006 0.000 0.962 9 G HN 0.618 nan 8.290 nan 0.000 0.560 10 E N 0.950 121.148 120.200 -0.004 0.000 2.274 10 E HA 0.280 4.630 4.350 -0.000 0.000 0.194 10 E C 1.850 178.447 176.600 -0.005 0.000 0.996 10 E CA 0.688 57.085 56.400 -0.004 0.000 0.840 10 E CB -0.268 29.431 29.700 -0.003 0.000 0.772 10 E HN 0.937 nan 8.360 nan 0.000 0.491 11 A N 0.657 123.474 122.820 -0.004 0.000 2.445 11 A HA 0.173 4.492 4.320 -0.000 0.000 0.242 11 A C 0.250 177.829 177.584 -0.008 0.000 1.075 11 A CA 0.347 52.381 52.037 -0.005 0.000 0.777 11 A CB 0.891 19.889 19.000 -0.003 0.000 1.013 11 A HN 0.122 nan 8.150 nan 0.000 0.493 12 T N 1.126 115.676 114.554 -0.007 0.000 2.900 12 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 12 T C -0.711 173.984 174.700 -0.008 0.000 1.044 12 T CA -0.696 61.398 62.100 -0.010 0.000 0.995 12 T CB 0.588 69.450 68.868 -0.009 0.000 1.072 12 T HN 0.693 nan 8.240 nan 0.000 0.473 13 R N 2.495 122.988 120.500 -0.012 0.000 2.532 13 R HA 0.511 4.851 4.340 -0.000 0.000 0.297 13 R C -1.101 175.193 176.300 -0.010 0.000 0.984 13 R CA -0.790 55.305 56.100 -0.008 0.000 0.884 13 R CB 2.137 32.432 30.300 -0.008 0.000 1.182 13 R HN 0.546 nan 8.270 nan 0.000 0.442 14 T N 4.360 118.914 114.554 0.001 0.000 2.756 14 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 14 T C -0.281 174.436 174.700 0.028 0.000 0.985 14 T CA -0.660 61.445 62.100 0.008 0.000 0.955 14 T CB 0.717 69.593 68.868 0.014 0.000 0.930 14 T HN 0.080 nan 8.240 nan 0.000 0.451 15 L N 4.100 125.343 121.223 0.034 0.000 2.264 15 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 15 L C 0.616 177.609 176.870 0.206 0.000 1.044 15 L CA -0.218 54.679 54.840 0.095 0.000 0.807 15 L CB 0.818 42.907 42.059 0.050 0.000 1.192 15 L HN 0.633 nan 8.230 nan 0.000 0.425 16 T N 2.435 117.107 114.554 0.196 0.000 2.794 16 T HA 0.196 4.545 4.350 -0.000 0.000 0.280 16 T C 0.176 174.942 174.700 0.110 0.000 0.987 16 T CA -0.511 61.687 62.100 0.163 0.000 0.993 16 T CB 1.629 70.538 68.868 0.070 0.000 0.939 16 T HN 0.453 nan 8.240 nan 0.000 0.449 17 E N 2.869 123.055 120.200 -0.024 0.000 2.351 17 E HA 0.112 4.462 4.350 -0.000 0.000 0.266 17 E C 0.796 177.257 176.600 -0.233 0.000 1.031 17 E CA -0.120 56.020 56.400 -0.433 0.000 0.911 17 E CB 0.254 29.620 29.700 -0.557 0.000 0.986 17 E HN 0.720 nan 8.360 nan 0.000 0.446 18 I N 1.015 121.453 120.570 -0.219 0.000 4.139 18 I HA 0.284 4.454 4.170 -0.000 0.000 0.335 18 I C 0.229 176.273 176.117 -0.121 0.000 1.327 18 I CA -0.359 60.869 61.300 -0.121 0.000 1.112 18 I CB 0.488 38.449 38.000 -0.064 0.000 1.058 18 I HN 0.329 nan 8.210 nan 0.000 0.396 19 Q N 1.139 120.834 119.800 -0.175 0.000 2.438 19 Q HA 0.390 4.730 4.340 -0.000 0.000 0.272 19 Q C -1.606 174.297 176.000 -0.163 0.000 0.994 19 Q CA -0.364 55.362 55.803 -0.128 0.000 0.887 19 Q CB 2.561 31.249 28.738 -0.084 0.000 1.432 19 Q HN 0.169 nan 8.270 nan 0.000 0.392 20 S N 1.961 117.594 115.700 -0.111 0.000 2.387 20 S HA 0.286 4.756 4.470 -0.000 0.000 0.211 20 S C -0.471 174.098 174.600 -0.052 0.000 1.055 20 S CA -0.020 58.121 58.200 -0.098 0.000 1.133 20 S CB 0.428 63.559 63.200 -0.114 0.000 1.235 20 S HN 0.700 nan 8.310 nan 0.000 0.425 21 T N 1.391 115.925 114.554 -0.034 0.000 2.771 21 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 21 T C 1.765 176.461 174.700 -0.007 0.000 1.005 21 T CA 0.004 62.095 62.100 -0.015 0.000 0.944 21 T CB 0.510 69.374 68.868 -0.005 0.000 1.147 21 T HN 0.657 nan 8.240 nan 0.000 0.534 22 A N 0.810 123.632 122.820 0.002 0.000 1.873 22 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 22 A C 2.139 179.734 177.584 0.019 0.000 1.186 22 A CA 1.828 53.871 52.037 0.010 0.000 0.616 22 A CB -0.986 18.022 19.000 0.013 0.000 0.823 22 A HN 0.992 nan 8.150 nan 0.000 0.442 23 D N -1.429 118.985 120.400 0.024 0.000 2.262 23 D HA 0.009 4.648 4.640 -0.000 0.000 0.212 23 D C 1.154 177.478 176.300 0.039 0.000 0.964 23 D CA 0.269 54.291 54.000 0.036 0.000 0.875 23 D CB -0.110 40.714 40.800 0.040 0.000 0.996 23 D HN 0.364 nan 8.370 nan 0.000 0.497 24 R N -0.136 120.381 120.500 0.029 0.000 2.664 24 R HA 0.450 4.789 4.340 -0.000 0.000 0.286 24 R C -0.989 175.319 176.300 0.013 0.000 0.967 24 R CA -0.467 55.652 56.100 0.033 0.000 0.933 24 R CB 1.643 31.960 30.300 0.028 0.000 1.146 24 R HN -0.066 nan 8.270 nan 0.000 0.468 25 Q N 2.312 122.130 119.800 0.029 0.000 2.421 25 Q HA 0.531 4.871 4.340 -0.000 0.000 0.280 25 Q C -1.171 174.816 176.000 -0.022 0.000 1.085 25 Q CA -0.685 55.091 55.803 -0.045 0.000 0.807 25 Q CB 3.154 31.877 28.738 -0.026 0.000 1.405 25 Q HN 0.485 nan 8.270 nan 0.000 0.419 26 I N 1.971 122.438 120.570 -0.171 0.000 2.478 26 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 26 I C -1.320 174.666 176.117 -0.218 0.000 1.042 26 I CA -0.531 60.730 61.300 -0.065 0.000 1.067 26 I CB 1.043 39.024 38.000 -0.033 0.000 1.233 26 I HN 0.444 nan 8.210 nan 0.000 0.431 27 F N 4.015 123.969 119.950 0.008 0.000 2.492 27 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 27 F C 0.228 176.031 175.800 0.006 0.000 1.079 27 F CA -0.607 57.395 58.000 0.004 0.000 0.967 27 F CB 1.750 40.750 39.000 0.001 0.000 1.169 27 F HN 0.369 nan 8.300 nan 0.000 0.472 28 E N 0.667 120.976 120.200 0.181 0.000 2.390 28 E HA 0.178 4.527 4.350 -0.000 0.000 0.277 28 E C -1.632 175.019 176.600 0.086 0.000 0.939 28 E CA -0.738 55.725 56.400 0.105 0.000 0.769 28 E CB 1.965 31.700 29.700 0.058 0.000 1.251 28 E HN 0.678 nan 8.360 nan 0.000 0.450 29 E N 2.945 123.180 120.200 0.060 0.000 2.052 29 E HA 0.093 4.443 4.350 -0.000 0.000 0.283 29 E C -0.613 176.005 176.600 0.031 0.000 1.071 29 E CA -0.353 56.072 56.400 0.042 0.000 0.851 29 E CB 0.511 30.229 29.700 0.030 0.000 1.066 29 E HN 0.172 nan 8.360 nan 0.000 0.396 30 K N 3.751 124.168 120.400 0.028 0.000 3.006 30 K HA 0.162 4.482 4.320 -0.000 0.000 0.262 30 K C -0.456 176.152 176.600 0.013 0.000 1.289 30 K CA -0.084 56.214 56.287 0.019 0.000 1.245 30 K CB 0.054 32.565 32.500 0.018 0.000 1.614 30 K HN 0.282 nan 8.250 nan 0.000 0.322 31 V N -1.903 118.017 119.914 0.012 0.000 2.971 31 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 31 V C -0.115 175.982 176.094 0.005 0.000 1.130 31 V CA 0.536 62.841 62.300 0.008 0.000 0.964 31 V CB 1.628 33.455 31.823 0.008 0.000 1.029 31 V HN 0.794 nan 8.190 nan 0.000 0.427 32 G N 5.795 114.596 108.800 0.002 0.000 2.512 32 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.210 32 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.210 32 G C -2.768 172.131 174.900 -0.002 0.000 1.295 32 G CA -0.283 44.817 45.100 -0.000 0.000 0.934 32 G HN 0.992 nan 8.290 nan 0.000 0.554 33 P HA 0.361 nan 4.420 nan 0.000 0.267 33 P C 1.518 178.815 177.300 -0.004 0.000 1.200 33 P CA -0.366 62.731 63.100 -0.005 0.000 0.772 33 P CB 0.220 31.914 31.700 -0.010 0.000 0.855 34 L N 1.111 122.332 121.223 -0.003 0.000 2.127 34 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 34 L C 1.233 178.102 176.870 -0.002 0.000 1.089 34 L CA 0.962 55.801 54.840 -0.001 0.000 0.757 34 L CB -0.373 41.685 42.059 -0.001 0.000 0.899 34 L HN 0.236 nan 8.230 nan 0.000 0.434 35 V N 0.275 120.185 119.914 -0.006 0.000 2.546 35 V HA 0.478 4.597 4.120 -0.000 0.000 0.284 35 V C 0.933 177.019 176.094 -0.012 0.000 1.050 35 V CA 0.487 62.783 62.300 -0.008 0.000 0.981 35 V CB 1.047 32.863 31.823 -0.010 0.000 0.990 35 V HN 0.584 nan 8.190 nan 0.000 0.474 36 G N 5.404 114.198 108.800 -0.010 0.000 2.198 36 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 36 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 36 G C 0.176 175.072 174.900 -0.008 0.000 1.042 36 G CA 0.295 45.385 45.100 -0.015 0.000 0.791 36 G HN 0.751 nan 8.290 nan 0.000 0.502 37 R N -0.948 119.554 120.500 0.004 0.000 2.490 37 R HA 0.470 4.810 4.340 -0.000 0.000 0.280 37 R C 0.739 177.052 176.300 0.021 0.000 1.077 37 R CA -0.874 55.232 56.100 0.011 0.000 1.065 37 R CB 0.798 31.107 30.300 0.015 0.000 1.003 37 R HN 0.257 nan 8.270 nan 0.000 0.470 38 L N 2.803 124.041 121.223 0.024 0.000 2.499 38 L HA 0.069 4.408 4.340 -0.000 0.000 0.273 38 L C 0.056 176.956 176.870 0.050 0.000 1.195 38 L CA 1.067 55.928 54.840 0.035 0.000 0.882 38 L CB 0.148 42.225 42.059 0.029 0.000 1.133 38 L HN 0.536 nan 8.230 nan 0.000 0.483 39 R N 4.449 124.986 120.500 0.061 0.000 2.686 39 R HA 0.729 5.069 4.340 -0.000 0.000 0.283 39 R C -2.040 174.317 176.300 0.095 0.000 0.978 39 R CA -0.915 55.234 56.100 0.082 0.000 0.897 39 R CB 1.453 31.795 30.300 0.070 0.000 1.192 39 R HN 0.613 nan 8.270 nan 0.000 0.457 40 L N 2.495 123.800 121.223 0.136 0.000 2.406 40 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 40 L C -1.480 175.519 176.870 0.215 0.000 0.980 40 L CA 0.098 55.020 54.840 0.135 0.000 0.831 40 L CB 2.417 44.508 42.059 0.055 0.000 1.253 40 L HN 0.649 nan 8.230 nan 0.000 0.406 41 T N 4.253 118.905 114.554 0.164 0.000 2.797 41 T HA 0.899 5.249 4.350 -0.000 0.000 0.279 41 T C -0.450 174.343 174.700 0.154 0.000 0.991 41 T CA -0.265 61.931 62.100 0.160 0.000 0.979 41 T CB 1.493 70.427 68.868 0.111 0.000 0.943 41 T HN 0.827 nan 8.240 nan 0.000 0.444 42 A N 2.423 125.347 122.820 0.174 0.000 2.435 42 A HA 0.921 5.241 4.320 -0.000 0.000 0.304 42 A C -0.165 177.487 177.584 0.114 0.000 1.064 42 A CA -0.784 51.339 52.037 0.142 0.000 0.727 42 A CB 1.560 20.665 19.000 0.175 0.000 1.284 42 A HN 0.956 nan 8.150 nan 0.000 0.415 43 S N 0.515 116.270 115.700 0.091 0.000 2.638 43 S HA 0.817 5.287 4.470 -0.000 0.000 0.274 43 S C -1.663 172.981 174.600 0.073 0.000 1.157 43 S CA -0.596 57.650 58.200 0.077 0.000 0.826 43 S CB 1.651 64.893 63.200 0.071 0.000 1.139 43 S HN 2.057 nan 8.310 nan 0.000 0.474 44 L N 1.130 122.396 121.223 0.072 0.000 2.661 44 L HA 0.640 4.980 4.340 -0.000 0.000 0.263 44 L C -1.382 175.551 176.870 0.104 0.000 0.956 44 L CA -0.111 54.778 54.840 0.082 0.000 0.918 44 L CB 1.573 43.663 42.059 0.051 0.000 1.280 44 L HN 0.955 nan 8.230 nan 0.000 0.416 45 R N 3.361 123.942 120.500 0.136 0.000 2.673 45 R HA 0.506 4.846 4.340 -0.000 0.000 0.281 45 R C -1.244 175.151 176.300 0.159 0.000 0.991 45 R CA -0.862 55.313 56.100 0.125 0.000 0.896 45 R CB 2.778 33.123 30.300 0.076 0.000 1.201 45 R HN 0.696 nan 8.270 nan 0.000 0.457 46 Q N 1.942 121.805 119.800 0.105 0.000 2.230 46 Q HA 0.147 4.487 4.340 -0.000 0.000 0.248 46 Q C -0.382 175.560 176.000 -0.096 0.000 0.915 46 Q CA -0.794 54.959 55.803 -0.084 0.000 0.900 46 Q CB 1.135 29.808 28.738 -0.108 0.000 1.229 46 Q HN 0.576 nan 8.270 nan 0.000 0.439 47 N N 1.293 119.896 118.700 -0.162 0.000 2.424 47 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 47 N C 0.826 176.285 175.510 -0.086 0.000 1.250 47 N CA 0.346 53.339 53.050 -0.096 0.000 0.946 47 N CB 0.359 38.795 38.487 -0.086 0.000 1.175 47 N HN 0.680 nan 8.380 nan 0.000 0.477 48 G N -0.429 108.339 108.800 -0.052 0.000 2.440 48 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 48 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 48 G C 1.286 176.159 174.900 -0.046 0.000 1.154 48 G CA 1.220 46.296 45.100 -0.039 0.000 0.767 48 G HN 0.830 nan 8.290 nan 0.000 0.552 49 A N 0.025 122.814 122.820 -0.052 0.000 2.121 49 A HA 0.181 4.500 4.320 -0.000 0.000 0.218 49 A C 1.540 179.081 177.584 -0.071 0.000 1.154 49 A CA 1.563 53.569 52.037 -0.051 0.000 0.679 49 A CB -0.267 18.706 19.000 -0.045 0.000 0.795 49 A HN 0.453 nan 8.150 nan 0.000 0.458 50 K N -1.899 118.433 120.400 -0.113 0.000 3.230 50 K HA -0.165 4.155 4.320 -0.000 0.000 0.285 50 K C 0.713 177.202 176.600 -0.185 0.000 1.196 50 K CA 1.103 57.291 56.287 -0.165 0.000 0.838 50 K CB -2.684 29.761 32.500 -0.092 0.000 1.262 50 K HN 0.783 nan 8.250 nan 0.000 0.492 51 T N -2.862 111.593 114.554 -0.166 0.000 3.022 51 T HA 0.508 4.858 4.350 -0.000 0.000 0.250 51 T C 0.522 175.136 174.700 -0.143 0.000 1.060 51 T CA 0.321 62.350 62.100 -0.117 0.000 1.013 51 T CB 0.641 69.470 68.868 -0.064 0.000 0.982 51 T HN 0.448 nan 8.240 nan 0.000 0.508 52 A N 0.120 122.789 122.820 -0.252 0.000 2.606 52 A HA 0.732 5.051 4.320 -0.000 0.000 0.293 52 A C -2.070 175.294 177.584 -0.365 0.000 1.082 52 A CA -1.124 50.796 52.037 -0.195 0.000 0.685 52 A CB 1.088 20.055 19.000 -0.057 0.000 1.284 52 A HN 0.295 nan 8.150 nan 0.000 0.408 53 Y N 0.321 120.632 120.300 0.019 0.000 2.485 53 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 53 Y C 0.344 176.260 175.900 0.027 0.000 0.998 53 Y CA -0.850 57.263 58.100 0.021 0.000 1.059 53 Y CB 1.917 40.388 38.460 0.019 0.000 1.234 53 Y HN 0.521 nan 8.280 nan 0.000 0.461 54 R N 2.018 122.630 120.500 0.187 0.000 2.388 54 R HA 0.477 4.817 4.340 -0.000 0.000 0.314 54 R C -1.467 174.903 176.300 0.117 0.000 0.959 54 R CA -0.784 55.391 56.100 0.124 0.000 0.851 54 R CB 1.544 31.895 30.300 0.085 0.000 1.168 54 R HN 0.464 nan 8.270 nan 0.000 0.472 55 V N 3.953 123.929 119.914 0.104 0.000 2.465 55 V HA 0.303 4.422 4.120 -0.000 0.000 0.279 55 V C 0.012 176.163 176.094 0.095 0.000 1.045 55 V CA -0.593 61.758 62.300 0.085 0.000 0.938 55 V CB 1.355 33.217 31.823 0.064 0.000 0.986 55 V HN 0.552 nan 8.190 nan 0.000 0.467 56 N N 4.797 123.553 118.700 0.093 0.000 2.346 56 N HA 0.659 5.398 4.740 -0.000 0.000 0.289 56 N C -1.176 174.402 175.510 0.113 0.000 1.027 56 N CA -0.386 52.731 53.050 0.112 0.000 0.864 56 N CB 2.130 40.676 38.487 0.099 0.000 1.370 56 N HN 0.498 nan 8.380 nan 0.000 0.481 57 L N 0.807 122.120 121.223 0.149 0.000 2.362 57 L HA 0.588 4.927 4.340 -0.000 0.000 0.271 57 L C 0.119 177.123 176.870 0.223 0.000 1.002 57 L CA -0.743 54.179 54.840 0.137 0.000 0.818 57 L CB 2.222 44.295 42.059 0.023 0.000 1.298 57 L HN 0.254 nan 8.230 nan 0.000 0.420 58 K N 3.425 123.931 120.400 0.175 0.000 2.640 58 K HA 0.380 4.700 4.320 -0.000 0.000 0.245 58 K C -1.906 174.785 176.600 0.152 0.000 0.962 58 K CA -0.717 55.678 56.287 0.179 0.000 0.896 58 K CB 1.902 34.483 32.500 0.134 0.000 1.147 58 K HN 0.409 nan 8.250 nan 0.000 0.445 59 L N 4.679 126.006 121.223 0.173 0.000 2.255 59 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 59 L C -1.017 175.934 176.870 0.136 0.000 1.046 59 L CA 0.124 55.042 54.840 0.129 0.000 0.816 59 L CB 0.904 43.025 42.059 0.104 0.000 1.197 59 L HN 0.502 nan 8.230 nan 0.000 0.427 60 D N 5.037 125.500 120.400 0.105 0.000 2.280 60 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 60 D C -0.706 175.642 176.300 0.080 0.000 1.082 60 D CA 0.023 54.080 54.000 0.095 0.000 0.834 60 D CB 1.641 42.488 40.800 0.077 0.000 1.100 60 D HN 0.530 nan 8.370 nan 0.000 0.486 61 Q N 1.581 121.433 119.800 0.087 0.000 2.357 61 Q HA 0.546 4.886 4.340 -0.000 0.000 0.266 61 Q C -1.129 174.900 176.000 0.048 0.000 1.021 61 Q CA -0.756 55.087 55.803 0.067 0.000 0.784 61 Q CB 1.389 30.177 28.738 0.084 0.000 1.243 61 Q HN 0.537 nan 8.270 nan 0.000 0.465 62 A N 3.405 126.228 122.820 0.005 0.000 2.304 62 A HA 0.283 4.602 4.320 -0.000 0.000 0.271 62 A C -0.526 176.972 177.584 -0.143 0.000 1.091 62 A CA -0.370 51.633 52.037 -0.056 0.000 0.812 62 A CB 0.743 19.715 19.000 -0.048 0.000 1.056 62 A HN 0.818 nan 8.150 nan 0.000 0.489 63 D N 1.448 121.649 120.400 -0.332 0.000 2.381 63 D HA 0.450 5.090 4.640 -0.000 0.000 0.235 63 D C -1.260 174.853 176.300 -0.312 0.000 1.068 63 D CA -0.055 53.679 54.000 -0.442 0.000 0.832 63 D CB 1.511 41.679 40.800 -1.053 0.000 1.101 63 D HN 0.166 nan 8.370 nan 0.000 0.515 64 V N 4.116 123.926 119.914 -0.174 0.000 2.398 64 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 64 V C 0.414 176.458 176.094 -0.084 0.000 1.026 64 V CA -0.767 61.469 62.300 -0.108 0.000 0.868 64 V CB 1.455 33.238 31.823 -0.066 0.000 0.982 64 V HN 0.413 nan 8.190 nan 0.000 0.443 65 V N 0.693 120.568 119.914 -0.065 0.000 2.628 65 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 65 V C -0.764 175.316 176.094 -0.023 0.000 1.045 65 V CA -0.569 61.709 62.300 -0.037 0.000 0.905 65 V CB 2.097 33.904 31.823 -0.026 0.000 0.997 65 V HN 0.763 nan 8.190 nan 0.000 0.436 66 D N 3.077 123.468 120.400 -0.015 0.000 2.434 66 D HA 0.285 4.924 4.640 -0.000 0.000 0.275 66 D C 1.015 177.312 176.300 -0.005 0.000 1.172 66 D CA 0.361 54.355 54.000 -0.010 0.000 0.916 66 D CB 1.352 42.146 40.800 -0.010 0.000 1.041 66 D HN 0.849 nan 8.370 nan 0.000 0.501 67 S N 1.145 116.843 115.700 -0.004 0.000 2.631 67 S HA 0.457 4.927 4.470 -0.000 0.000 0.217 67 S C 0.904 175.504 174.600 -0.001 0.000 0.958 67 S CA 0.302 58.502 58.200 -0.001 0.000 0.920 67 S CB 0.262 63.463 63.200 0.001 0.000 0.776 67 S HN 0.486 nan 8.310 nan 0.000 0.517 76 P HA 0.247 nan 4.420 nan 0.000 0.267 76 P C -1.120 176.172 177.300 -0.015 0.000 1.200 76 P CA -0.091 63.001 63.100 -0.013 0.000 0.772 76 P CB 0.647 32.339 31.700 -0.014 0.000 0.855 77 K N 1.855 122.243 120.400 -0.021 0.000 2.550 77 K HA 0.363 4.682 4.320 -0.000 0.000 0.252 77 K C -1.636 174.942 176.600 -0.037 0.000 0.943 77 K CA -0.671 55.604 56.287 -0.021 0.000 0.806 77 K CB 1.200 33.692 32.500 -0.013 0.000 1.289 77 K HN 0.072 nan 8.250 nan 0.000 0.435 78 V N 6.214 126.106 119.914 -0.037 0.000 2.470 78 V HA 0.202 4.322 4.120 -0.000 0.000 0.276 78 V C 1.521 177.581 176.094 -0.057 0.000 1.040 78 V CA 0.147 62.411 62.300 -0.061 0.000 1.008 78 V CB 0.989 32.787 31.823 -0.041 0.000 0.990 78 V HN 0.787 nan 8.190 nan 0.000 0.477 79 R N 4.128 124.560 120.500 -0.115 0.000 2.057 79 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 79 R C 0.054 176.376 176.300 0.037 0.000 1.136 79 R CA 0.932 56.996 56.100 -0.059 0.000 0.968 79 R CB 0.316 30.546 30.300 -0.117 0.000 0.863 79 R HN 0.796 nan 8.270 nan 0.000 0.433 80 Y N -3.510 116.798 120.300 0.012 0.000 2.670 80 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 80 Y C -1.437 174.473 175.900 0.017 0.000 1.185 80 Y CA -1.317 56.790 58.100 0.012 0.000 1.053 80 Y CB 1.272 39.738 38.460 0.010 0.000 1.298 80 Y HN -0.276 nan 8.280 nan 0.000 0.459 81 T N 2.006 116.703 114.554 0.238 0.000 2.879 81 T HA 0.433 4.782 4.350 -0.000 0.000 0.290 81 T C -1.060 173.762 174.700 0.204 0.000 0.993 81 T CA -0.841 61.357 62.100 0.163 0.000 0.975 81 T CB 1.563 70.483 68.868 0.087 0.000 0.981 81 T HN 0.629 nan 8.240 nan 0.000 0.439 82 Q N 1.464 121.383 119.800 0.199 0.000 2.266 82 Q HA 0.808 5.148 4.340 -0.000 0.000 0.261 82 Q C -1.010 175.066 176.000 0.126 0.000 0.985 82 Q CA -1.019 54.871 55.803 0.145 0.000 0.873 82 Q CB 2.438 31.270 28.738 0.158 0.000 1.306 82 Q HN 0.404 nan 8.270 nan 0.000 0.447 83 V N 1.118 121.096 119.914 0.106 0.000 2.841 83 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 83 V C -1.472 174.720 176.094 0.164 0.000 1.090 83 V CA -0.935 61.442 62.300 0.128 0.000 0.930 83 V CB 2.332 34.209 31.823 0.089 0.000 1.014 83 V HN 0.743 nan 8.190 nan 0.000 0.425 84 W N 4.731 126.035 121.300 0.006 0.000 2.543 84 W HA 0.672 5.332 4.660 0.000 0.000 0.318 84 W C -0.020 176.469 176.519 -0.050 0.000 1.002 84 W CA -0.704 56.612 57.345 -0.048 0.000 1.302 84 W CB 1.798 31.238 29.460 -0.034 0.000 1.299 84 W HN 0.734 nan 8.180 nan 0.000 0.424 85 S N 4.426 120.275 115.700 0.248 0.000 2.681 85 S HA 0.703 5.173 4.470 -0.000 0.000 0.299 85 S C -0.800 173.838 174.600 0.062 0.000 1.113 85 S CA -0.387 57.936 58.200 0.205 0.000 1.013 85 S CB 2.413 65.692 63.200 0.131 0.000 1.076 85 S HN 0.505 nan 8.310 nan 0.000 0.534 86 H N 0.158 119.341 119.070 0.189 0.000 2.768 86 H HA 0.539 5.095 4.556 -0.000 0.000 0.371 86 H C -1.600 173.792 175.328 0.105 0.000 1.151 86 H CA -0.605 55.538 56.048 0.158 0.000 1.165 86 H CB 2.144 31.981 29.762 0.125 0.000 1.722 86 H HN 0.686 nan 8.280 nan 0.000 0.543 87 D N 2.255 122.779 120.400 0.206 0.000 2.479 87 D HA 0.236 4.876 4.640 -0.000 0.000 0.246 87 D C -1.189 175.185 176.300 0.124 0.000 1.336 87 D CA -0.433 53.650 54.000 0.138 0.000 0.967 87 D CB 1.487 42.344 40.800 0.095 0.000 1.275 87 D HN 0.182 nan 8.370 nan 0.000 0.577 88 V N 3.065 123.050 119.914 0.117 0.000 2.370 88 V HA 0.474 4.594 4.120 -0.000 0.000 0.283 88 V C 0.536 176.687 176.094 0.095 0.000 1.023 88 V CA -0.612 61.750 62.300 0.104 0.000 0.857 88 V CB 1.645 33.529 31.823 0.102 0.000 0.985 88 V HN 0.507 nan 8.190 nan 0.000 0.443 89 T N 6.698 121.303 114.554 0.085 0.000 2.733 89 T HA 0.533 4.883 4.350 -0.000 0.000 0.294 89 T C -0.254 174.500 174.700 0.091 0.000 0.956 89 T CA -0.161 61.988 62.100 0.083 0.000 0.987 89 T CB 0.319 69.223 68.868 0.061 0.000 0.920 89 T HN 0.291 nan 8.240 nan 0.000 0.470 90 I N 4.283 124.926 120.570 0.122 0.000 2.362 90 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 90 I C 0.192 176.408 176.117 0.166 0.000 0.994 90 I CA -1.003 60.380 61.300 0.137 0.000 1.158 90 I CB 1.487 39.574 38.000 0.145 0.000 1.315 90 I HN 0.301 nan 8.210 nan 0.000 0.451 91 V N 5.855 125.840 119.914 0.118 0.000 2.607 91 V HA 0.340 4.460 4.120 -0.000 0.000 0.289 91 V C 1.361 177.533 176.094 0.131 0.000 1.053 91 V CA -0.183 62.173 62.300 0.092 0.000 0.996 91 V CB 1.410 33.266 31.823 0.054 0.000 0.995 91 V HN 0.950 nan 8.190 nan 0.000 0.476 92 A N 4.317 127.208 122.820 0.118 0.000 1.902 92 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 92 A C 1.551 179.208 177.584 0.121 0.000 1.181 92 A CA 1.840 53.988 52.037 0.185 0.000 0.623 92 A CB -0.519 18.533 19.000 0.087 0.000 0.818 92 A HN 0.966 nan 8.150 nan 0.000 0.443 93 N N 0.535 119.276 118.700 0.069 0.000 2.322 93 N HA 0.050 4.790 4.740 -0.000 0.000 0.216 93 N C 0.156 175.691 175.510 0.042 0.000 1.144 93 N CA 0.492 53.572 53.050 0.049 0.000 0.830 93 N CB -0.706 37.800 38.487 0.032 0.000 1.034 93 N HN 0.354 nan 8.380 nan 0.000 0.484 94 S N -0.498 115.233 115.700 0.052 0.000 2.589 94 S HA 0.255 4.725 4.470 -0.000 0.000 0.265 94 S C 0.584 175.204 174.600 0.033 0.000 1.342 94 S CA -0.540 57.685 58.200 0.042 0.000 1.005 94 S CB 0.330 63.561 63.200 0.051 0.000 0.909 94 S HN 0.455 nan 8.310 nan 0.000 0.555 95 T N -2.063 112.507 114.554 0.027 0.000 2.904 95 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 95 T C 0.874 175.586 174.700 0.019 0.000 1.018 95 T CA -0.407 61.705 62.100 0.021 0.000 1.075 95 T CB 1.009 69.888 68.868 0.018 0.000 0.986 95 T HN 0.831 nan 8.240 nan 0.000 0.523 96 E N 1.491 121.698 120.200 0.011 0.000 2.072 96 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 96 E C 2.323 178.929 176.600 0.011 0.000 0.985 96 E CA 1.127 57.530 56.400 0.005 0.000 0.801 96 E CB -0.625 29.072 29.700 -0.004 0.000 0.750 96 E HN 0.848 nan 8.360 nan 0.000 0.452 97 A N 0.921 123.749 122.820 0.014 0.000 1.917 97 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 97 A C 2.390 179.991 177.584 0.028 0.000 1.182 97 A CA 2.447 54.495 52.037 0.019 0.000 0.633 97 A CB -1.007 18.003 19.000 0.017 0.000 0.819 97 A HN 0.492 nan 8.150 nan 0.000 0.448 98 S N -0.246 115.471 115.700 0.028 0.000 2.368 98 S HA -0.170 4.299 4.470 -0.000 0.000 0.224 98 S C 2.032 176.659 174.600 0.045 0.000 1.029 98 S CA 1.168 59.389 58.200 0.034 0.000 0.988 98 S CB -0.468 62.751 63.200 0.032 0.000 0.838 98 S HN 0.628 nan 8.310 nan 0.000 0.462 99 R N 1.175 121.701 120.500 0.043 0.000 2.075 99 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 99 R C 2.471 178.816 176.300 0.076 0.000 1.126 99 R CA 1.449 57.581 56.100 0.053 0.000 0.963 99 R CB -0.340 29.978 30.300 0.031 0.000 0.858 99 R HN 0.373 nan 8.270 nan 0.000 0.435 100 K N 0.936 121.371 120.400 0.058 0.000 2.097 100 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 100 K C 2.108 178.780 176.600 0.120 0.000 1.049 100 K CA 1.792 58.130 56.287 0.084 0.000 0.933 100 K CB -0.467 32.058 32.500 0.041 0.000 0.717 100 K HN -0.005 nan 8.250 nan 0.000 0.442 101 S N -0.280 115.466 115.700 0.078 0.000 2.356 101 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 101 S C 1.841 176.479 174.600 0.063 0.000 1.032 101 S CA 1.236 59.473 58.200 0.062 0.000 1.005 101 S CB -0.457 62.769 63.200 0.042 0.000 0.867 101 S HN 0.366 nan 8.310 nan 0.000 0.449 102 L N 0.606 121.873 121.223 0.073 0.000 2.012 102 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 102 L C 2.134 179.046 176.870 0.070 0.000 1.073 102 L CA 2.228 57.109 54.840 0.068 0.000 0.748 102 L CB -0.994 41.111 42.059 0.078 0.000 0.891 102 L HN 0.571 nan 8.230 nan 0.000 0.431 103 Y N 0.215 120.519 120.300 0.008 0.000 2.114 103 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 103 Y C 2.304 178.204 175.900 -0.001 0.000 1.143 103 Y CA 2.125 60.224 58.100 -0.002 0.000 1.135 103 Y CB -0.383 38.068 38.460 -0.015 0.000 0.980 103 Y HN 0.291 nan 8.280 nan 0.000 0.499 104 D N 0.243 120.645 120.400 0.003 0.000 2.144 104 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 104 D C 2.226 178.465 176.300 -0.103 0.000 0.984 104 D CA 1.596 55.561 54.000 -0.058 0.000 0.834 104 D CB -0.261 40.571 40.800 0.053 0.000 0.955 104 D HN 0.428 nan 8.370 nan 0.000 0.465 105 L N 0.398 121.585 121.223 -0.060 0.000 2.131 105 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 105 L C 2.477 179.309 176.870 -0.062 0.000 1.087 105 L CA 0.899 55.714 54.840 -0.042 0.000 0.767 105 L CB -0.405 41.648 42.059 -0.009 0.000 0.917 105 L HN -0.035 nan 8.230 nan 0.000 0.441 106 T N -0.601 113.897 114.554 -0.094 0.000 2.777 106 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 106 T C 1.915 176.525 174.700 -0.150 0.000 1.040 106 T CA 1.191 63.239 62.100 -0.088 0.000 1.141 106 T CB -0.053 68.774 68.868 -0.069 0.000 0.868 106 T HN 0.210 nan 8.240 nan 0.000 0.444 107 K N 0.829 121.043 120.400 -0.309 0.000 2.032 107 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 107 K C 2.683 179.193 176.600 -0.151 0.000 1.048 107 K CA 1.527 57.628 56.287 -0.309 0.000 0.927 107 K CB -0.317 31.894 32.500 -0.481 0.000 0.712 107 K HN 0.195 nan 8.250 nan 0.000 0.441 108 S N 0.547 116.179 115.700 -0.113 0.000 2.368 108 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 108 S C 1.877 176.459 174.600 -0.029 0.000 1.030 108 S CA 1.123 59.290 58.200 -0.056 0.000 0.999 108 S CB -0.290 62.886 63.200 -0.040 0.000 0.844 108 S HN 0.352 nan 8.310 nan 0.000 0.459 109 L N 1.681 122.892 121.223 -0.021 0.000 1.976 109 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 109 L C 2.335 179.229 176.870 0.040 0.000 1.071 109 L CA 1.839 56.688 54.840 0.014 0.000 0.746 109 L CB -1.014 41.062 42.059 0.027 0.000 0.890 109 L HN 0.207 nan 8.230 nan 0.000 0.432 110 V N 0.222 120.160 119.914 0.039 0.000 2.392 110 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 110 V C 2.728 178.840 176.094 0.031 0.000 1.059 110 V CA 1.634 63.974 62.300 0.067 0.000 1.051 110 V CB -1.313 30.507 31.823 -0.004 0.000 0.658 110 V HN 0.631 nan 8.190 nan 0.000 0.455 111 A N 0.062 122.877 122.820 -0.007 0.000 2.121 111 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 111 A C 1.524 179.114 177.584 0.009 0.000 1.154 111 A CA 1.166 53.197 52.037 -0.009 0.000 0.679 111 A CB -0.817 18.166 19.000 -0.027 0.000 0.795 111 A HN 0.636 nan 8.150 nan 0.000 0.458 112 T N -1.240 113.326 114.554 0.019 0.000 2.930 112 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 112 T C 1.154 175.872 174.700 0.029 0.000 1.045 112 T CA 0.186 62.298 62.100 0.021 0.000 1.134 112 T CB 1.137 70.018 68.868 0.021 0.000 0.961 112 T HN 0.467 nan 8.240 nan 0.000 0.545 113 S N 1.844 117.557 115.700 0.021 0.000 2.447 113 S HA -0.175 4.294 4.470 -0.000 0.000 0.233 113 S C 1.882 176.496 174.600 0.024 0.000 1.006 113 S CA 0.553 58.766 58.200 0.023 0.000 0.957 113 S CB -0.576 62.633 63.200 0.015 0.000 0.773 113 S HN 0.797 nan 8.310 nan 0.000 0.507 114 Q N 0.642 120.454 119.800 0.021 0.000 2.061 114 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 114 Q C 2.308 178.323 176.000 0.025 0.000 0.984 114 Q CA 1.757 57.571 55.803 0.018 0.000 0.846 114 Q CB -0.429 28.317 28.738 0.013 0.000 0.902 114 Q HN 0.517 nan 8.270 nan 0.000 0.421 115 V N 0.775 120.715 119.914 0.043 0.000 2.379 115 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 115 V C 2.144 178.291 176.094 0.089 0.000 1.044 115 V CA 1.925 64.267 62.300 0.070 0.000 1.036 115 V CB -0.528 31.365 31.823 0.116 0.000 0.664 115 V HN 0.411 nan 8.190 nan 0.000 0.453 116 E N 0.234 120.486 120.200 0.086 0.000 2.070 116 E HA -0.328 4.021 4.350 -0.000 0.000 0.197 116 E C 1.969 178.601 176.600 0.053 0.000 1.004 116 E CA 1.904 58.354 56.400 0.084 0.000 0.805 116 E CB -0.189 29.547 29.700 0.060 0.000 0.744 116 E HN 0.562 nan 8.360 nan 0.000 0.451 117 D N -0.232 120.188 120.400 0.032 0.000 2.144 117 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 117 D C 1.935 178.236 176.300 0.002 0.000 0.984 117 D CA 0.581 54.590 54.000 0.015 0.000 0.834 117 D CB -0.149 40.657 40.800 0.010 0.000 0.955 117 D HN 0.203 nan 8.370 nan 0.000 0.465 118 L N -0.065 121.156 121.223 -0.003 0.000 2.017 118 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 118 L C 2.282 179.121 176.870 -0.051 0.000 1.073 118 L CA 1.454 56.276 54.840 -0.031 0.000 0.745 118 L CB -0.658 41.377 42.059 -0.041 0.000 0.894 118 L HN -0.059 nan 8.230 nan 0.000 0.432 119 V N -1.476 118.414 119.914 -0.039 0.000 2.346 119 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 119 V C 2.424 178.508 176.094 -0.016 0.000 1.037 119 V CA 1.457 63.719 62.300 -0.063 0.000 1.029 119 V CB -0.252 31.558 31.823 -0.022 0.000 0.663 119 V HN 0.298 nan 8.190 nan 0.000 0.454 120 V N 0.815 120.742 119.914 0.022 0.000 2.379 120 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 120 V C 1.753 177.848 176.094 0.001 0.000 1.044 120 V CA 1.956 64.270 62.300 0.024 0.000 1.036 120 V CB -0.554 31.292 31.823 0.039 0.000 0.664 120 V HN 0.602 nan 8.190 nan 0.000 0.453 121 N N -1.139 117.557 118.700 -0.006 0.000 2.181 121 N HA 0.273 5.013 4.740 -0.000 0.000 0.207 121 N C 0.758 176.254 175.510 -0.024 0.000 1.182 121 N CA 0.017 53.059 53.050 -0.013 0.000 0.893 121 N CB 1.378 39.862 38.487 -0.006 0.000 1.032 121 N HN 0.274 nan 8.380 nan 0.000 0.513 122 L N 0.667 121.870 121.223 -0.033 0.000 4.089 122 L HA -0.174 4.166 4.340 -0.000 0.000 0.408 122 L C -0.676 176.174 176.870 -0.033 0.000 1.184 122 L CA 0.018 54.833 54.840 -0.041 0.000 0.947 122 L CB -1.762 40.269 42.059 -0.047 0.000 2.066 122 L HN -0.116 nan 8.230 nan 0.000 0.851 123 V N 0.710 120.610 119.914 -0.024 0.000 2.508 123 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 123 V C -1.409 174.673 176.094 -0.022 0.000 1.041 123 V CA -0.917 61.372 62.300 -0.019 0.000 1.016 123 V CB 0.973 32.789 31.823 -0.012 0.000 0.984 123 V HN -0.006 nan 8.190 nan 0.000 0.478 124 P HA 0.122 nan 4.420 nan 0.000 0.268 124 P C -0.132 177.159 177.300 -0.016 0.000 1.208 124 P CA -0.113 62.974 63.100 -0.022 0.000 0.777 124 P CB 0.452 32.140 31.700 -0.019 0.000 0.875 125 L N 1.070 122.283 121.223 -0.016 0.000 2.472 125 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 125 L C 1.026 177.891 176.870 -0.007 0.000 1.209 125 L CA 0.189 55.024 54.840 -0.009 0.000 0.817 125 L CB -0.534 41.520 42.059 -0.008 0.000 1.106 125 L HN 0.668 nan 8.230 nan 0.000 0.479 126 G N 1.016 109.814 108.800 -0.004 0.000 3.355 126 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 126 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 126 G C -1.046 173.853 174.900 -0.002 0.000 1.097 126 G CA -0.922 44.176 45.100 -0.003 0.000 0.881 126 G HN 0.445 nan 8.290 nan 0.000 0.550 127 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 56.100 56.100 -0.001 0.000 0.921 127 R CB 0.000 30.300 30.300 0.001 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535