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 2bcm_1_B DATA FIRST_RESID 1 DATA SEQUENCE TFQASGTTGI TTLTVTEECR VQVGNVTATL ARSKLKDDTA IGVIGVTALG DATA SEQUENCE CNGLQAALQA DPDNYDATNL YMTSRNHXDK LNVKLKATDG SSWTYGNGVF DATA SEQUENCE YKTEGGNWGG HVGISVDGNQ TDKPTGEYTL NLTGGYWTN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.317 174.700 -0.638 0.000 1.109 1 T CA 0.000 61.514 62.100 -0.976 0.000 1.349 1 T CB 0.000 68.531 68.868 -0.561 0.000 0.612 2 F N 4.203 124.020 119.950 -0.222 0.000 2.438 2 F HA 0.488 5.430 4.527 0.691 0.000 0.356 2 F C 0.182 175.879 175.800 -0.171 0.000 1.099 2 F CA -0.196 57.788 58.000 -0.026 0.000 1.185 2 F CB 0.763 39.831 39.000 0.114 0.000 1.115 2 F HN 0.322 nan 8.300 nan 0.000 0.526 3 Q N 6.268 125.444 119.800 -1.041 0.000 2.348 3 Q HA 0.458 5.237 4.340 0.731 0.000 0.265 3 Q C -0.397 174.855 176.000 -1.246 0.000 0.998 3 Q CA -0.789 54.417 55.803 -0.996 0.000 0.831 3 Q CB 1.541 29.558 28.738 -1.201 0.000 1.251 3 Q HN 0.803 nan 8.270 nan 0.000 0.456 4 A N 2.258 124.666 122.820 -0.687 0.000 2.492 4 A HA 0.367 5.125 4.320 0.731 0.000 0.254 4 A C 0.202 177.655 177.584 -0.219 0.000 1.091 4 A CA 0.114 51.967 52.037 -0.308 0.000 0.768 4 A CB 0.333 19.374 19.000 0.067 0.000 1.028 4 A HN 0.587 nan 8.150 nan 0.000 0.498 5 S N 1.832 117.475 115.700 -0.094 0.000 2.277 5 S HA 0.565 5.474 4.470 0.731 0.000 0.230 5 S C -0.326 174.336 174.600 0.103 0.000 0.893 5 S CA 0.683 58.898 58.200 0.024 0.000 1.044 5 S CB -0.388 62.863 63.200 0.086 0.000 1.252 5 S HN 2.741 nan 8.310 nan 0.000 0.393 6 G N 2.292 111.154 108.800 0.105 0.000 2.346 6 G HA2 0.309 4.707 3.960 0.731 0.000 0.294 6 G HA3 0.309 4.707 3.960 0.731 0.000 0.294 6 G C -0.430 174.540 174.900 0.117 0.000 1.294 6 G CA 0.095 45.268 45.100 0.121 0.000 0.962 6 G HN 1.452 nan 8.290 nan 0.000 0.508 7 T N -2.341 112.282 114.554 0.115 0.000 2.923 7 T HA 0.768 5.557 4.350 0.731 0.000 0.281 7 T C -0.024 174.740 174.700 0.108 0.000 0.995 7 T CA 0.072 62.230 62.100 0.097 0.000 0.985 7 T CB 1.906 70.820 68.868 0.077 0.000 1.114 7 T HN 0.875 nan 8.240 nan 0.000 0.548 8 T N 0.622 115.228 114.554 0.087 0.000 2.807 8 T HA 0.673 5.462 4.350 0.731 0.000 0.279 8 T C 0.099 174.837 174.700 0.064 0.000 0.993 8 T CA -0.678 61.471 62.100 0.081 0.000 0.970 8 T CB 1.191 70.103 68.868 0.073 0.000 0.950 8 T HN 1.005 nan 8.240 nan 0.000 0.441 9 G N 2.366 111.202 108.800 0.060 0.000 2.470 9 G HA2 0.680 5.078 3.960 0.731 0.000 0.320 9 G HA3 0.680 5.078 3.960 0.731 0.000 0.320 9 G C -0.677 174.245 174.900 0.038 0.000 1.245 9 G CA -0.695 44.433 45.100 0.047 0.000 0.935 9 G HN 0.728 nan 8.290 nan 0.000 0.476 10 I N 1.203 121.794 120.570 0.034 0.000 2.385 10 I HA 0.387 4.995 4.170 0.731 0.000 0.294 10 I C 0.175 176.307 176.117 0.025 0.000 0.988 10 I CA -0.374 60.945 61.300 0.031 0.000 1.265 10 I CB 2.119 40.138 38.000 0.033 0.000 1.388 10 I HN 0.223 nan 8.210 nan 0.000 0.480 11 T N 3.708 118.275 114.554 0.021 0.000 2.807 11 T HA 0.502 5.291 4.350 0.731 0.000 0.279 11 T C -0.330 174.386 174.700 0.028 0.000 0.993 11 T CA -0.539 61.570 62.100 0.015 0.000 0.970 11 T CB 1.571 70.436 68.868 -0.006 0.000 0.950 11 T HN 0.551 nan 8.240 nan 0.000 0.441 12 T N 3.254 117.825 114.554 0.029 0.000 2.876 12 T HA 0.694 5.483 4.350 0.731 0.000 0.289 12 T C -1.313 173.412 174.700 0.042 0.000 1.014 12 T CA -0.630 61.498 62.100 0.046 0.000 0.986 12 T CB 1.536 70.429 68.868 0.041 0.000 1.021 12 T HN 0.390 nan 8.240 nan 0.000 0.458 13 L N 2.419 123.685 121.223 0.071 0.000 2.436 13 L HA 0.667 5.446 4.340 0.731 0.000 0.268 13 L C -0.730 176.205 176.870 0.109 0.000 0.974 13 L CA -0.079 54.793 54.840 0.053 0.000 0.826 13 L CB 2.212 44.272 42.059 0.002 0.000 1.291 13 L HN 0.627 nan 8.230 nan 0.000 0.406 14 T N 4.273 118.873 114.554 0.076 0.000 2.758 14 T HA 0.546 5.335 4.350 0.731 0.000 0.285 14 T C -0.418 174.327 174.700 0.075 0.000 0.981 14 T CA -0.339 61.822 62.100 0.101 0.000 0.965 14 T CB 1.255 70.160 68.868 0.061 0.000 0.927 14 T HN 0.364 nan 8.240 nan 0.000 0.448 15 V N 4.812 124.800 119.914 0.123 0.000 2.465 15 V HA 0.594 5.152 4.120 0.731 0.000 0.279 15 V C 0.855 176.986 176.094 0.061 0.000 1.045 15 V CA -0.483 61.852 62.300 0.060 0.000 0.938 15 V CB 1.216 33.072 31.823 0.054 0.000 0.986 15 V HN 1.118 nan 8.190 nan 0.000 0.467 16 T N 1.531 116.101 114.554 0.027 0.000 2.858 16 T HA 0.613 5.401 4.350 0.731 0.000 0.285 16 T C -0.395 174.312 174.700 0.012 0.000 1.052 16 T CA -0.932 61.181 62.100 0.022 0.000 1.009 16 T CB 2.066 70.942 68.868 0.013 0.000 1.241 16 T HN 0.464 nan 8.240 nan 0.000 0.542 17 E N 0.366 120.572 120.200 0.010 0.000 2.622 17 E HA 0.252 5.041 4.350 0.731 0.000 0.255 17 E C 0.986 177.586 176.600 0.000 0.000 1.313 17 E CA -0.479 55.923 56.400 0.004 0.000 1.011 17 E CB 0.686 30.389 29.700 0.005 0.000 1.173 17 E HN 0.842 nan 8.360 nan 0.000 0.601 18 E N 0.035 120.234 120.200 -0.002 0.000 2.106 18 E HA -0.091 4.697 4.350 0.731 0.000 0.192 18 E C 0.484 177.082 176.600 -0.003 0.000 0.984 18 E CA 0.547 56.945 56.400 -0.004 0.000 0.806 18 E CB 0.043 29.740 29.700 -0.005 0.000 0.750 18 E HN 0.377 nan 8.360 nan 0.000 0.458 19 C N 2.850 122.149 119.300 -0.002 0.000 2.394 19 C HA 0.584 5.483 4.460 0.731 0.000 0.362 19 C C -0.430 174.561 174.990 0.001 0.000 1.268 19 C CA -0.641 58.377 59.018 -0.001 0.000 1.828 19 C CB -0.999 26.741 27.740 -0.001 0.000 2.442 19 C HN 0.304 nan 8.230 nan 0.000 0.549 20 R N 4.540 125.040 120.500 0.001 0.000 2.740 20 R HA 0.753 5.532 4.340 0.731 0.000 0.273 20 R C -2.376 173.925 176.300 0.002 0.000 0.998 20 R CA -0.684 55.418 56.100 0.003 0.000 0.900 20 R CB 0.890 31.192 30.300 0.004 0.000 1.223 20 R HN 0.424 nan 8.270 nan 0.000 0.466 21 V N 2.442 122.358 119.914 0.004 0.000 2.444 21 V HA 0.334 4.893 4.120 0.731 0.000 0.294 21 V C -0.152 175.944 176.094 0.004 0.000 1.022 21 V CA -0.734 61.568 62.300 0.003 0.000 0.850 21 V CB 1.737 33.561 31.823 0.003 0.000 0.992 21 V HN 0.615 nan 8.190 nan 0.000 0.426 22 Q N 3.168 122.970 119.800 0.003 0.000 2.274 22 Q HA 0.567 5.346 4.340 0.731 0.000 0.256 22 Q C -1.044 174.959 176.000 0.004 0.000 0.927 22 Q CA -0.362 55.444 55.803 0.004 0.000 0.939 22 Q CB 2.259 30.999 28.738 0.003 0.000 1.201 22 Q HN 0.582 nan 8.270 nan 0.000 0.426 23 V N 2.357 122.274 119.914 0.005 0.000 2.409 23 V HA 0.671 5.230 4.120 0.731 0.000 0.291 23 V C 0.640 176.737 176.094 0.005 0.000 1.020 23 V CA 0.191 62.494 62.300 0.005 0.000 0.848 23 V CB 0.849 32.675 31.823 0.005 0.000 0.990 23 V HN 1.094 nan 8.190 nan 0.000 0.430 24 G N 5.579 114.381 108.800 0.004 0.000 2.488 24 G HA2 -0.209 4.189 3.960 0.731 0.000 0.237 24 G HA3 -0.209 4.189 3.960 0.731 0.000 0.237 24 G C -0.190 174.713 174.900 0.005 0.000 1.209 24 G CA -0.246 44.857 45.100 0.005 0.000 0.929 24 G HN 0.687 nan 8.290 nan 0.000 0.578 25 N N 0.302 119.005 118.700 0.006 0.000 2.492 25 N HA 0.350 5.529 4.740 0.731 0.000 0.260 25 N C 0.606 176.119 175.510 0.006 0.000 1.215 25 N CA 0.052 53.105 53.050 0.006 0.000 0.923 25 N CB 1.130 39.622 38.487 0.007 0.000 1.092 25 N HN 0.654 nan 8.380 nan 0.000 0.448 26 V N 1.608 121.524 119.914 0.004 0.000 2.529 26 V HA 0.202 4.760 4.120 0.731 0.000 0.292 26 V C 0.897 176.994 176.094 0.004 0.000 1.028 26 V CA 0.133 62.435 62.300 0.003 0.000 1.074 26 V CB 0.135 31.958 31.823 0.000 0.000 0.958 26 V HN 0.902 nan 8.190 nan 0.000 0.481 27 T N 2.028 116.585 114.554 0.005 0.000 2.865 27 T HA 0.795 5.584 4.350 0.731 0.000 0.294 27 T C -0.344 174.359 174.700 0.004 0.000 1.119 27 T CA -0.433 61.670 62.100 0.006 0.000 1.007 27 T CB 1.854 70.729 68.868 0.012 0.000 1.225 27 T HN 0.950 nan 8.240 nan 0.000 0.515 28 A N 1.602 124.424 122.820 0.003 0.000 2.409 28 A HA 0.645 5.404 4.320 0.731 0.000 0.262 28 A C 0.712 178.297 177.584 0.002 0.000 1.113 28 A CA -0.062 51.973 52.037 -0.003 0.000 0.790 28 A CB -0.601 18.394 19.000 -0.008 0.000 1.046 28 A HN 1.464 nan 8.150 nan 0.000 0.496 29 T N 0.306 114.857 114.554 -0.005 0.000 2.909 29 T HA 0.721 5.510 4.350 0.731 0.000 0.299 29 T C -0.822 173.868 174.700 -0.016 0.000 1.073 29 T CA -0.671 61.428 62.100 -0.003 0.000 0.999 29 T CB 0.988 69.858 68.868 0.003 0.000 1.098 29 T HN 0.522 nan 8.240 nan 0.000 0.477 30 L N 1.767 122.977 121.223 -0.021 0.000 2.464 30 L HA 0.721 5.499 4.340 0.731 0.000 0.266 30 L C 0.394 177.248 176.870 -0.027 0.000 0.965 30 L CA -1.396 53.424 54.840 -0.032 0.000 0.833 30 L CB 2.084 44.111 42.059 -0.054 0.000 1.296 30 L HN 1.077 nan 8.230 nan 0.000 0.405 31 A N 2.605 125.412 122.820 -0.022 0.000 2.425 31 A HA 0.285 5.044 4.320 0.731 0.000 0.242 31 A C 1.175 178.742 177.584 -0.028 0.000 1.077 31 A CA 0.034 52.060 52.037 -0.018 0.000 0.781 31 A CB 0.315 19.307 19.000 -0.015 0.000 1.020 31 A HN 0.939 nan 8.150 nan 0.000 0.494 32 R N 0.923 121.410 120.500 -0.021 0.000 2.103 32 R HA -0.179 4.599 4.340 0.731 0.000 0.242 32 R C 2.350 178.631 176.300 -0.033 0.000 1.142 32 R CA 1.967 58.050 56.100 -0.028 0.000 0.960 32 R CB -0.408 29.884 30.300 -0.013 0.000 0.858 32 R HN 0.937 nan 8.270 nan 0.000 0.439 33 S N 0.497 116.182 115.700 -0.025 0.000 2.507 33 S HA -0.027 4.881 4.470 0.731 0.000 0.235 33 S C 1.319 175.901 174.600 -0.030 0.000 0.988 33 S CA 0.803 58.988 58.200 -0.025 0.000 0.944 33 S CB 0.134 63.323 63.200 -0.018 0.000 0.762 33 S HN 0.113 nan 8.310 nan 0.000 0.526 34 K N 1.009 121.388 120.400 -0.035 0.000 2.387 34 K HA 0.341 5.100 4.320 0.731 0.000 0.198 34 K C 0.098 176.667 176.600 -0.051 0.000 1.022 34 K CA -0.022 56.242 56.287 -0.039 0.000 1.128 34 K CB -0.071 32.408 32.500 -0.035 0.000 0.853 34 K HN 0.465 nan 8.250 nan 0.000 0.523 35 L N 2.458 123.646 121.223 -0.059 0.000 2.437 35 L HA 0.086 4.864 4.340 0.731 0.000 0.243 35 L C 0.148 176.980 176.870 -0.064 0.000 1.346 35 L CA 0.069 54.864 54.840 -0.077 0.000 1.233 35 L CB -0.255 41.745 42.059 -0.098 0.000 1.436 35 L HN -0.244 nan 8.230 nan 0.000 0.416 36 K N 0.434 120.801 120.400 -0.055 0.000 2.118 36 K HA 0.225 4.984 4.320 0.731 0.000 0.254 36 K C -0.507 176.064 176.600 -0.049 0.000 0.961 36 K CA -0.986 55.274 56.287 -0.046 0.000 0.876 36 K CB 1.761 34.239 32.500 -0.037 0.000 1.077 36 K HN 0.067 nan 8.250 nan 0.000 0.440 37 D N 1.726 122.100 120.400 -0.043 0.000 2.648 37 D HA -0.121 4.957 4.640 0.731 0.000 0.229 37 D C -0.059 176.215 176.300 -0.043 0.000 1.119 37 D CA 1.369 55.343 54.000 -0.043 0.000 0.850 37 D CB 0.253 41.033 40.800 -0.034 0.000 1.169 37 D HN 0.500 nan 8.370 nan 0.000 0.489 38 D N 1.317 121.687 120.400 -0.050 0.000 3.006 38 D HA -0.161 4.917 4.640 0.731 0.000 0.205 38 D C -0.414 175.855 176.300 -0.052 0.000 1.075 38 D CA 0.959 54.929 54.000 -0.050 0.000 1.000 38 D CB -1.530 39.247 40.800 -0.038 0.000 1.097 38 D HN 0.418 nan 8.370 nan 0.000 0.426 39 T N 0.933 115.454 114.554 -0.055 0.000 2.853 39 T HA 0.421 5.209 4.350 0.731 0.000 0.298 39 T C 0.742 175.405 174.700 -0.061 0.000 0.978 39 T CA 0.372 62.439 62.100 -0.054 0.000 1.152 39 T CB 1.257 70.091 68.868 -0.056 0.000 0.914 39 T HN 0.315 nan 8.240 nan 0.000 0.539 40 A N 3.639 126.426 122.820 -0.055 0.000 2.488 40 A HA 0.382 5.141 4.320 0.731 0.000 0.249 40 A C 1.047 178.595 177.584 -0.059 0.000 1.083 40 A CA -0.278 51.724 52.037 -0.058 0.000 0.768 40 A CB -0.156 18.815 19.000 -0.049 0.000 1.017 40 A HN 0.968 nan 8.150 nan 0.000 0.496 41 I N 1.375 121.905 120.570 -0.066 0.000 3.194 41 I HA 0.335 4.944 4.170 0.731 0.000 0.271 41 I C 1.285 177.373 176.117 -0.049 0.000 1.150 41 I CA 1.004 62.267 61.300 -0.061 0.000 1.440 41 I CB 0.329 38.285 38.000 -0.074 0.000 1.276 41 I HN 0.763 nan 8.210 nan 0.000 0.457 42 G N 0.280 109.049 108.800 -0.052 0.000 2.441 42 G HA2 0.497 4.896 3.960 0.731 0.000 0.294 42 G HA3 0.497 4.896 3.960 0.731 0.000 0.294 42 G C -1.717 173.159 174.900 -0.040 0.000 1.393 42 G CA -0.081 44.995 45.100 -0.039 0.000 0.796 42 G HN 0.015 nan 8.290 nan 0.000 0.494 43 V N -2.082 117.821 119.914 -0.018 0.000 3.040 43 V HA 0.916 5.475 4.120 0.731 0.000 0.312 43 V C -0.725 175.406 176.094 0.061 0.000 1.115 43 V CA -1.135 61.173 62.300 0.013 0.000 0.998 43 V CB 1.823 33.651 31.823 0.008 0.000 1.042 43 V HN 1.142 nan 8.190 nan 0.000 0.433 44 I N 1.592 122.219 120.570 0.094 0.000 2.619 44 I HA 0.801 5.410 4.170 0.731 0.000 0.292 44 I C 0.579 176.754 176.117 0.097 0.000 1.100 44 I CA -0.431 60.923 61.300 0.090 0.000 1.043 44 I CB 1.840 39.857 38.000 0.028 0.000 1.239 44 I HN 1.074 nan 8.210 nan 0.000 0.420 45 G N 6.080 114.899 108.800 0.032 0.000 2.432 45 G HA2 0.513 4.912 3.960 0.731 0.000 0.257 45 G HA3 0.513 4.912 3.960 0.731 0.000 0.257 45 G C -1.113 173.727 174.900 -0.100 0.000 1.238 45 G CA -0.176 44.783 45.100 -0.234 0.000 0.838 45 G HN 0.440 nan 8.290 nan 0.000 0.547 46 V N 1.549 121.396 119.914 -0.113 0.000 2.668 46 V HA 0.570 5.129 4.120 0.731 0.000 0.304 46 V C -0.339 175.798 176.094 0.071 0.000 1.071 46 V CA -0.694 61.673 62.300 0.112 0.000 0.894 46 V CB 2.290 34.328 31.823 0.359 0.000 1.008 46 V HN 0.865 nan 8.190 nan 0.000 0.425 47 T N 3.647 118.271 114.554 0.117 0.000 2.890 47 T HA 0.703 5.491 4.350 0.731 0.000 0.295 47 T C -0.228 174.579 174.700 0.178 0.000 0.993 47 T CA -0.323 61.827 62.100 0.084 0.000 0.979 47 T CB 1.659 70.528 68.868 0.002 0.000 0.967 47 T HN 0.932 nan 8.240 nan 0.000 0.441 48 A N 3.917 126.884 122.820 0.245 0.000 2.260 48 A HA 0.830 5.589 4.320 0.731 0.000 0.314 48 A C -0.829 176.837 177.584 0.137 0.000 1.257 48 A CA -0.536 51.634 52.037 0.223 0.000 0.871 48 A CB 0.086 19.258 19.000 0.287 0.000 1.166 48 A HN 0.713 nan 8.150 nan 0.000 0.522 49 L N 1.351 122.630 121.223 0.095 0.000 2.370 49 L HA 0.747 5.525 4.340 0.731 0.000 0.266 49 L C 1.089 177.976 176.870 0.028 0.000 1.002 49 L CA 0.438 55.310 54.840 0.053 0.000 0.818 49 L CB 1.958 44.043 42.059 0.044 0.000 1.325 49 L HN 1.222 nan 8.230 nan 0.000 0.418 50 G N 0.805 109.610 108.800 0.008 0.000 2.160 50 G HA2 -0.255 4.144 3.960 0.731 0.000 0.251 50 G HA3 -0.255 4.144 3.960 0.731 0.000 0.251 50 G C 0.364 175.229 174.900 -0.057 0.000 1.008 50 G CA 0.314 45.402 45.100 -0.019 0.000 0.724 50 G HN 0.673 nan 8.290 nan 0.000 0.514 51 C N 0.689 119.959 119.300 -0.049 0.000 2.647 51 C HA 0.321 5.219 4.460 0.731 0.000 0.296 51 C C 1.209 176.149 174.990 -0.083 0.000 1.403 51 C CA -0.907 58.054 59.018 -0.095 0.000 1.781 51 C CB -1.466 26.247 27.740 -0.045 0.000 2.464 51 C HN 0.721 nan 8.230 nan 0.000 0.559 52 N N 1.303 119.964 118.700 -0.064 0.000 2.294 52 N HA 0.069 5.248 4.740 0.731 0.000 0.263 52 N C 1.291 176.754 175.510 -0.079 0.000 1.281 52 N CA 1.868 54.885 53.050 -0.055 0.000 0.846 52 N CB 0.398 38.858 38.487 -0.044 0.000 1.061 52 N HN 0.710 nan 8.380 nan 0.000 0.478 53 G N 2.609 111.371 108.800 -0.064 0.000 2.179 53 G HA2 -0.245 4.154 3.960 0.731 0.000 0.260 53 G HA3 -0.245 4.154 3.960 0.731 0.000 0.260 53 G C -0.078 174.775 174.900 -0.078 0.000 0.977 53 G CA 0.482 45.543 45.100 -0.066 0.000 0.641 53 G HN 0.537 nan 8.290 nan 0.000 0.533 54 L N -0.340 120.823 121.223 -0.100 0.000 2.354 54 L HA 0.579 5.357 4.340 0.731 0.000 0.264 54 L C 0.187 177.034 176.870 -0.038 0.000 1.008 54 L CA -1.029 53.752 54.840 -0.099 0.000 0.819 54 L CB 1.976 43.864 42.059 -0.285 0.000 1.339 54 L HN 0.089 nan 8.230 nan 0.000 0.420 55 Q N 1.614 121.441 119.800 0.044 0.000 2.296 55 Q HA 0.526 5.304 4.340 0.731 0.000 0.257 55 Q C -0.124 175.927 176.000 0.085 0.000 0.942 55 Q CA -0.545 55.272 55.803 0.023 0.000 0.939 55 Q CB 1.825 30.618 28.738 0.093 0.000 1.198 55 Q HN 0.684 nan 8.270 nan 0.000 0.429 56 A N 2.303 125.104 122.820 -0.033 0.000 2.520 56 A HA 0.534 5.293 4.320 0.731 0.000 0.235 56 A C -0.255 177.428 177.584 0.166 0.000 1.065 56 A CA 0.414 52.507 52.037 0.093 0.000 0.764 56 A CB 0.245 19.296 19.000 0.085 0.000 1.002 56 A HN 0.768 nan 8.150 nan 0.000 0.502 57 A N 1.316 124.380 122.820 0.406 0.000 2.606 57 A HA 0.702 5.461 4.320 0.731 0.000 0.293 57 A C -1.034 176.927 177.584 0.628 0.000 1.082 57 A CA -0.557 51.816 52.037 0.559 0.000 0.685 57 A CB 0.974 20.365 19.000 0.653 0.000 1.284 57 A HN 0.889 nan 8.150 nan 0.000 0.408 58 L N 0.668 122.206 121.223 0.525 0.000 2.362 58 L HA 0.690 5.468 4.340 0.731 0.000 0.271 58 L C -0.193 176.661 176.870 -0.026 0.000 1.002 58 L CA -0.525 54.501 54.840 0.311 0.000 0.818 58 L CB 2.131 44.352 42.059 0.270 0.000 1.298 58 L HN 0.874 nan 8.230 nan 0.000 0.420 59 Q N 1.707 121.299 119.800 -0.347 0.000 2.340 59 Q HA 0.720 5.498 4.340 0.731 0.000 0.268 59 Q C -0.991 174.865 176.000 -0.240 0.000 1.031 59 Q CA -0.603 54.848 55.803 -0.586 0.000 0.804 59 Q CB 2.367 30.306 28.738 -1.332 0.000 1.286 59 Q HN 0.783 nan 8.270 nan 0.000 0.448 60 A N 3.440 126.153 122.820 -0.178 0.000 2.322 60 A HA 0.305 5.063 4.320 0.731 0.000 0.269 60 A C -0.514 177.117 177.584 0.078 0.000 1.094 60 A CA -0.475 51.541 52.037 -0.035 0.000 0.807 60 A CB 0.382 19.378 19.000 -0.006 0.000 1.047 60 A HN 0.843 nan 8.150 nan 0.000 0.487 61 D N 1.905 122.367 120.400 0.103 0.000 2.423 61 D HA 0.172 5.251 4.640 0.731 0.000 0.238 61 D C -1.358 175.052 176.300 0.183 0.000 1.142 61 D CA -1.173 52.901 54.000 0.123 0.000 0.884 61 D CB 0.395 41.248 40.800 0.089 0.000 1.199 61 D HN 0.239 nan 8.370 nan 0.000 0.438 62 P HA -0.125 nan 4.420 nan 0.000 0.221 62 P C -0.080 177.153 177.300 -0.112 0.000 1.145 62 P CA 1.079 64.141 63.100 -0.063 0.000 0.795 62 P CB 0.136 31.810 31.700 -0.042 0.000 0.775 63 D N -1.884 118.536 120.400 0.033 0.000 2.395 63 D HA 0.035 5.113 4.640 0.731 0.000 0.226 63 D C 0.535 177.052 176.300 0.362 0.000 1.146 63 D CA -0.101 54.024 54.000 0.209 0.000 0.830 63 D CB -0.893 40.020 40.800 0.188 0.000 0.958 63 D HN 0.081 nan 8.370 nan 0.000 0.501 64 N N -0.628 118.114 118.700 0.069 0.000 2.184 64 N HA 0.136 5.315 4.740 0.731 0.000 0.206 64 N C -0.883 174.202 175.510 -0.708 0.000 1.151 64 N CA -0.337 52.627 53.050 -0.143 0.000 0.878 64 N CB 0.399 38.899 38.487 0.021 0.000 1.014 64 N HN 0.393 nan 8.380 nan 0.000 0.512 65 Y N -1.380 118.544 120.300 -0.627 0.000 2.615 65 Y HA 0.703 5.700 4.550 0.746 0.000 0.341 65 Y C -1.389 174.407 175.900 -0.173 0.000 1.089 65 Y CA -1.530 56.205 58.100 -0.608 0.000 1.049 65 Y CB 0.972 39.320 38.460 -0.187 0.000 1.296 65 Y HN -0.119 nan 8.280 nan 0.000 0.470 66 D N 0.302 120.734 120.400 0.054 0.000 2.867 66 D HA 0.499 5.578 4.640 0.731 0.000 0.308 66 D C 0.634 177.066 176.300 0.221 0.000 1.202 66 D CA -0.337 53.728 54.000 0.108 0.000 1.035 66 D CB 0.917 41.869 40.800 0.254 0.000 1.427 66 D HN 0.860 nan 8.370 nan 0.000 0.570 67 A N -0.967 121.952 122.820 0.164 0.000 2.024 67 A HA -0.028 4.731 4.320 0.731 0.000 0.220 67 A C 1.696 179.382 177.584 0.170 0.000 1.164 67 A CA 2.321 54.454 52.037 0.160 0.000 0.643 67 A CB -0.833 18.231 19.000 0.108 0.000 0.806 67 A HN 0.579 nan 8.150 nan 0.000 0.451 68 T N -1.163 113.503 114.554 0.186 0.000 3.019 68 T HA 0.157 4.946 4.350 0.731 0.000 0.247 68 T C 0.509 175.340 174.700 0.218 0.000 0.992 68 T CA -0.146 62.058 62.100 0.174 0.000 1.036 68 T CB 0.080 69.027 68.868 0.132 0.000 1.063 68 T HN 0.342 nan 8.240 nan 0.000 0.476 69 N N 1.240 120.089 118.700 0.248 0.000 2.292 69 N HA 0.519 5.698 4.740 0.731 0.000 0.303 69 N C -1.578 174.018 175.510 0.143 0.000 1.140 69 N CA -0.571 52.609 53.050 0.216 0.000 0.788 69 N CB 2.612 41.268 38.487 0.282 0.000 1.361 69 N HN 0.077 nan 8.380 nan 0.000 0.489 70 L N 2.659 123.857 121.223 -0.042 0.000 2.312 70 L HA 0.466 5.245 4.340 0.731 0.000 0.281 70 L C -1.323 175.472 176.870 -0.124 0.000 1.070 70 L CA -0.255 54.453 54.840 -0.220 0.000 0.805 70 L CB 0.041 41.794 42.059 -0.509 0.000 1.174 70 L HN 0.475 nan 8.230 nan 0.000 0.434 71 Y N 2.076 122.379 120.300 0.005 0.000 2.544 71 Y HA 0.649 5.642 4.550 0.738 0.000 0.342 71 Y C -0.732 175.177 175.900 0.014 0.000 1.062 71 Y CA -1.601 56.490 58.100 -0.014 0.000 1.023 71 Y CB 0.845 39.297 38.460 -0.013 0.000 1.308 71 Y HN 0.469 nan 8.280 nan 0.000 0.457 72 M N 3.113 122.834 119.600 0.203 0.000 2.242 72 M HA 0.490 5.408 4.480 0.731 0.000 0.344 72 M C -0.252 176.250 176.300 0.336 0.000 1.140 72 M CA -0.060 55.367 55.300 0.212 0.000 1.160 72 M CB 1.264 33.957 32.600 0.156 0.000 1.491 72 M HN 0.897 nan 8.290 nan 0.000 0.459 73 T N -1.154 113.561 114.554 0.268 0.000 2.876 73 T HA 0.604 5.393 4.350 0.731 0.000 0.289 73 T C -0.105 174.571 174.700 -0.039 0.000 1.014 73 T CA -1.037 61.157 62.100 0.156 0.000 0.986 73 T CB 1.582 70.559 68.868 0.182 0.000 1.021 73 T HN 0.742 nan 8.240 nan 0.000 0.458 74 S N 1.912 117.419 115.700 -0.321 0.000 2.686 74 S HA 0.358 5.266 4.470 0.731 0.000 0.270 74 S C 1.273 175.777 174.600 -0.160 0.000 1.194 74 S CA -0.924 57.008 58.200 -0.447 0.000 0.990 74 S CB 1.058 63.823 63.200 -0.725 0.000 1.029 74 S HN 0.911 nan 8.310 nan 0.000 0.560 75 R N 0.199 120.615 120.500 -0.140 0.000 2.189 75 R HA 0.039 4.817 4.340 0.731 0.000 0.223 75 R C 0.406 176.685 176.300 -0.035 0.000 1.092 75 R CA 1.133 57.196 56.100 -0.060 0.000 0.989 75 R CB -0.344 29.922 30.300 -0.056 0.000 0.876 75 R HN 0.626 nan 8.270 nan 0.000 0.457 76 N N 0.134 118.800 118.700 -0.057 0.000 2.268 76 N HA -0.001 5.178 4.740 0.731 0.000 0.204 76 N C -0.747 174.794 175.510 0.052 0.000 1.124 76 N CA 0.160 53.200 53.050 -0.016 0.000 0.838 76 N CB -0.061 38.403 38.487 -0.039 0.000 0.994 76 N HN 0.302 nan 8.380 nan 0.000 0.489 80 K N 1.077 121.414 120.400 -0.104 0.000 2.413 80 K HA 0.498 5.257 4.320 0.731 0.000 0.257 80 K C -0.909 175.671 176.600 -0.032 0.000 0.946 80 K CA -0.856 55.315 56.287 -0.192 0.000 0.823 80 K CB 2.353 34.420 32.500 -0.722 0.000 1.109 80 K HN 0.147 nan 8.250 nan 0.000 0.427 81 L N 4.001 125.254 121.223 0.051 0.000 2.277 81 L HA 0.312 5.090 4.340 0.731 0.000 0.284 81 L C -0.843 176.029 176.870 0.003 0.000 1.028 81 L CA -0.396 54.389 54.840 -0.092 0.000 0.835 81 L CB 0.510 42.359 42.059 -0.350 0.000 1.215 81 L HN 0.466 nan 8.230 nan 0.000 0.425 82 N N 4.210 122.913 118.700 0.004 0.000 2.483 82 N HA 0.338 5.517 4.740 0.731 0.000 0.264 82 N C -0.326 175.162 175.510 -0.036 0.000 1.197 82 N CA 0.179 53.255 53.050 0.044 0.000 0.927 82 N CB 1.385 39.891 38.487 0.031 0.000 1.065 82 N HN 0.507 nan 8.380 nan 0.000 0.461 83 V N -0.847 119.026 119.914 -0.069 0.000 3.141 83 V HA 0.793 5.352 4.120 0.731 0.000 0.312 83 V C -0.579 175.382 176.094 -0.221 0.000 1.157 83 V CA -1.046 61.172 62.300 -0.136 0.000 1.041 83 V CB 2.361 34.102 31.823 -0.136 0.000 1.071 83 V HN 0.724 nan 8.190 nan 0.000 0.441 84 K N 1.458 121.713 120.400 -0.242 0.000 2.482 84 K HA 0.806 5.565 4.320 0.731 0.000 0.257 84 K C -1.798 174.588 176.600 -0.355 0.000 0.969 84 K CA -0.979 55.117 56.287 -0.319 0.000 0.842 84 K CB 2.662 35.031 32.500 -0.219 0.000 1.359 84 K HN 0.711 nan 8.250 nan 0.000 0.441 85 L N 1.343 122.269 121.223 -0.494 0.000 2.346 85 L HA 0.578 5.357 4.340 0.731 0.000 0.276 85 L C -0.699 175.873 176.870 -0.496 0.000 1.006 85 L CA -0.838 53.589 54.840 -0.688 0.000 0.817 85 L CB 1.863 43.098 42.059 -1.373 0.000 1.272 85 L HN 0.739 nan 8.230 nan 0.000 0.421 86 K N 2.202 122.401 120.400 -0.335 0.000 2.553 86 K HA 0.636 5.395 4.320 0.731 0.000 0.250 86 K C -0.989 175.563 176.600 -0.079 0.000 0.953 86 K CA -0.530 55.702 56.287 -0.091 0.000 0.800 86 K CB 2.082 34.553 32.500 -0.049 0.000 1.243 86 K HN 0.685 nan 8.250 nan 0.000 0.435 87 A N 2.161 124.945 122.820 -0.061 0.000 2.488 87 A HA 0.098 4.857 4.320 0.731 0.000 0.249 87 A C 1.176 178.830 177.584 0.117 0.000 1.083 87 A CA 0.485 52.514 52.037 -0.013 0.000 0.768 87 A CB 0.169 19.139 19.000 -0.051 0.000 1.017 87 A HN 0.899 nan 8.150 nan 0.000 0.496 88 T N -0.846 113.809 114.554 0.168 0.000 3.035 88 T HA -0.094 4.695 4.350 0.731 0.000 0.268 88 T C 0.711 175.502 174.700 0.152 0.000 1.109 88 T CA 1.232 63.408 62.100 0.127 0.000 1.119 88 T CB -0.263 68.667 68.868 0.104 0.000 0.900 88 T HN 0.732 nan 8.240 nan 0.000 0.503 89 D N 0.610 121.154 120.400 0.241 0.000 2.328 89 D HA 0.227 5.306 4.640 0.731 0.000 0.221 89 D C 1.630 178.049 176.300 0.199 0.000 1.072 89 D CA 0.406 54.543 54.000 0.229 0.000 0.850 89 D CB -0.682 40.311 40.800 0.321 0.000 0.922 89 D HN 0.546 nan 8.370 nan 0.000 0.516 90 G N 0.552 109.456 108.800 0.172 0.000 2.179 90 G HA2 -0.318 4.081 3.960 0.731 0.000 0.260 90 G HA3 -0.318 4.081 3.960 0.731 0.000 0.260 90 G C 0.465 175.454 174.900 0.147 0.000 0.977 90 G CA 0.503 45.682 45.100 0.133 0.000 0.641 90 G HN 0.818 nan 8.290 nan 0.000 0.533 91 S N -0.356 115.472 115.700 0.214 0.000 2.576 91 S HA 0.545 5.453 4.470 0.731 0.000 0.272 91 S C 0.539 175.250 174.600 0.185 0.000 1.352 91 S CA 0.647 58.950 58.200 0.171 0.000 1.021 91 S CB 1.770 65.070 63.200 0.166 0.000 0.887 91 S HN 1.446 nan 8.310 nan 0.000 0.542 92 S N 1.601 117.313 115.700 0.020 0.000 2.489 92 S HA 0.525 5.434 4.470 0.731 0.000 0.277 92 S C -1.452 173.030 174.600 -0.198 0.000 1.230 92 S CA -0.633 57.546 58.200 -0.034 0.000 1.053 92 S CB -0.489 62.645 63.200 -0.109 0.000 0.955 92 S HN 0.623 nan 8.310 nan 0.000 0.488 93 W N 1.653 122.716 121.300 -0.396 0.000 3.031 93 W HA 0.482 5.592 4.660 0.750 0.000 0.337 93 W C -0.482 175.662 176.519 -0.626 0.000 1.187 93 W CA -0.635 56.295 57.345 -0.693 0.000 1.166 93 W CB 1.382 30.103 29.460 -1.232 0.000 1.437 93 W HN 0.372 nan 8.180 nan 0.000 0.551 94 T N 1.662 115.813 114.554 -0.672 0.000 2.829 94 T HA 0.356 5.144 4.350 0.731 0.000 0.280 94 T C -1.805 172.594 174.700 -0.502 0.000 0.999 94 T CA -0.449 61.268 62.100 -0.637 0.000 0.983 94 T CB 1.044 69.318 68.868 -0.991 0.000 0.968 94 T HN 0.231 nan 8.240 nan 0.000 0.446 95 Y N 1.556 121.755 120.300 -0.169 0.000 2.341 95 Y HA 0.660 5.650 4.550 0.734 0.000 0.337 95 Y C -0.015 175.851 175.900 -0.056 0.000 1.014 95 Y CA -0.494 57.605 58.100 -0.001 0.000 1.111 95 Y CB 1.184 39.708 38.460 0.106 0.000 1.194 95 Y HN 0.849 nan 8.280 nan 0.000 0.462 96 G N 3.312 111.477 108.800 -1.058 0.000 2.752 96 G HA2 0.294 4.692 3.960 0.731 0.000 0.298 96 G HA3 0.294 4.692 3.960 0.731 0.000 0.298 96 G C -1.224 173.238 174.900 -0.729 0.000 1.434 96 G CA -0.943 43.689 45.100 -0.780 0.000 1.004 96 G HN 0.815 nan 8.290 nan 0.000 0.560 97 N N -0.204 118.192 118.700 -0.506 0.000 2.727 97 N HA -0.163 5.016 4.740 0.731 0.000 0.249 97 N C 1.480 176.565 175.510 -0.708 0.000 1.048 97 N CA 1.899 54.795 53.050 -0.256 0.000 0.714 97 N CB -0.712 37.748 38.487 -0.046 0.000 0.959 97 N HN 2.174 nan 8.380 nan 0.000 0.544 98 G N -2.760 105.441 108.800 -0.999 0.000 2.179 98 G HA2 -0.300 4.098 3.960 0.731 0.000 0.260 98 G HA3 -0.300 4.098 3.960 0.731 0.000 0.260 98 G C 0.041 174.623 174.900 -0.530 0.000 0.977 98 G CA 0.343 44.691 45.100 -1.253 0.000 0.641 98 G HN 0.522 nan 8.290 nan 0.000 0.533 99 V N 0.394 120.061 119.914 -0.412 0.000 2.495 99 V HA 0.720 5.279 4.120 0.731 0.000 0.298 99 V C -0.590 175.554 176.094 0.083 0.000 1.031 99 V CA -0.896 61.331 62.300 -0.121 0.000 0.871 99 V CB 1.818 33.634 31.823 -0.012 0.000 0.988 99 V HN 0.339 nan 8.190 nan 0.000 0.432 100 F N 7.300 127.304 119.950 0.090 0.000 2.382 100 F HA 0.714 5.692 4.527 0.752 0.000 0.361 100 F C -0.691 175.298 175.800 0.316 0.000 1.109 100 F CA -1.124 56.966 58.000 0.150 0.000 1.031 100 F CB 0.838 39.914 39.000 0.126 0.000 1.234 100 F HN 0.558 nan 8.300 nan 0.000 0.445 101 Y N 3.003 123.166 120.300 -0.228 0.000 2.462 101 Y HA 0.573 5.581 4.550 0.765 0.000 0.346 101 Y C -0.782 174.741 175.900 -0.628 0.000 0.976 101 Y CA -1.620 56.289 58.100 -0.318 0.000 1.044 101 Y CB 0.983 39.114 38.460 -0.549 0.000 1.230 101 Y HN 0.497 nan 8.280 nan 0.000 0.455 102 K N 1.501 121.351 120.400 -0.916 0.000 2.270 102 K HA 0.225 4.984 4.320 0.731 0.000 0.276 102 K C 0.365 176.529 176.600 -0.726 0.000 1.023 102 K CA 0.047 55.421 56.287 -1.522 0.000 0.955 102 K CB 1.143 32.438 32.500 -2.009 0.000 0.975 102 K HN 1.001 nan 8.250 nan 0.000 0.471 103 T N 2.255 116.419 114.554 -0.650 0.000 2.770 103 T HA -0.052 4.737 4.350 0.731 0.000 0.263 103 T C -0.080 174.471 174.700 -0.248 0.000 1.039 103 T CA 1.077 62.971 62.100 -0.344 0.000 1.142 103 T CB 0.051 68.747 68.868 -0.286 0.000 0.868 103 T HN 0.524 nan 8.240 nan 0.000 0.435 104 E N 1.563 121.582 120.200 -0.302 0.000 2.227 104 E HA 0.460 5.249 4.350 0.731 0.000 0.282 104 E C 0.371 176.848 176.600 -0.204 0.000 1.015 104 E CA -0.275 56.005 56.400 -0.200 0.000 0.823 104 E CB 1.153 30.752 29.700 -0.168 0.000 1.081 104 E HN 0.344 nan 8.360 nan 0.000 0.396 105 G N 0.975 109.705 108.800 -0.117 0.000 2.634 105 G HA2 0.486 4.884 3.960 0.731 0.000 0.255 105 G HA3 0.486 4.884 3.960 0.731 0.000 0.255 105 G C 0.328 175.187 174.900 -0.067 0.000 1.205 105 G CA 0.335 45.382 45.100 -0.088 0.000 0.884 105 G HN 0.675 nan 8.290 nan 0.000 0.549 106 G N -0.206 108.568 108.800 -0.045 0.000 2.479 106 G HA2 -0.081 4.317 3.960 0.731 0.000 0.686 106 G HA3 -0.081 4.317 3.960 0.731 0.000 0.686 106 G C -0.526 174.400 174.900 0.044 0.000 1.295 106 G CA -0.670 44.426 45.100 -0.006 0.000 0.922 106 G HN 0.834 nan 8.290 nan 0.000 0.582 107 N N -0.663 118.079 118.700 0.070 0.000 2.508 107 N HA 0.533 5.711 4.740 0.731 0.000 0.264 107 N C -0.490 175.165 175.510 0.242 0.000 1.216 107 N CA 0.750 53.876 53.050 0.126 0.000 0.943 107 N CB 1.220 39.752 38.487 0.076 0.000 1.113 107 N HN 0.818 nan 8.380 nan 0.000 0.447 108 W N -0.293 121.029 121.300 0.037 0.000 3.571 108 W HA 0.506 5.615 4.660 0.749 0.000 0.294 108 W C -1.259 175.312 176.519 0.088 0.000 1.257 108 W CA -0.637 56.748 57.345 0.066 0.000 1.206 108 W CB 0.969 30.480 29.460 0.085 0.000 1.325 108 W HN 0.525 nan 8.180 nan 0.000 0.546 109 G N 1.793 110.161 108.800 -0.720 0.000 2.620 109 G HA2 0.775 5.174 3.960 0.731 0.000 0.301 109 G HA3 0.775 5.174 3.960 0.731 0.000 0.301 109 G C -0.698 173.318 174.900 -1.474 0.000 1.347 109 G CA -0.001 44.566 45.100 -0.890 0.000 0.971 109 G HN 1.425 nan 8.290 nan 0.000 0.488 110 G N -0.114 107.927 108.800 -1.265 0.000 2.441 110 G HA2 0.500 4.899 3.960 0.731 0.000 0.225 110 G HA3 0.500 4.899 3.960 0.731 0.000 0.225 110 G C -1.864 172.722 174.900 -0.523 0.000 1.200 110 G CA -0.690 43.936 45.100 -0.789 0.000 0.947 110 G HN 0.873 nan 8.290 nan 0.000 0.484 111 H N -1.784 117.310 119.070 0.040 0.000 2.851 111 H HA 0.663 5.659 4.556 0.734 0.000 0.372 111 H C -0.867 174.549 175.328 0.146 0.000 1.158 111 H CA -0.544 55.559 56.048 0.091 0.000 1.159 111 H CB 2.453 32.229 29.762 0.024 0.000 1.757 111 H HN 0.359 nan 8.280 nan 0.000 0.546 112 V N 2.130 122.136 119.914 0.153 0.000 2.384 112 V HA 0.520 5.079 4.120 0.731 0.000 0.287 112 V C 0.671 176.732 176.094 -0.055 0.000 1.020 112 V CA -0.681 61.604 62.300 -0.025 0.000 0.850 112 V CB 1.548 33.269 31.823 -0.171 0.000 0.987 112 V HN 0.957 nan 8.190 nan 0.000 0.436 113 G N 4.485 113.234 108.800 -0.086 0.000 2.395 113 G HA2 0.637 5.035 3.960 0.731 0.000 0.283 113 G HA3 0.637 5.035 3.960 0.731 0.000 0.283 113 G C -0.872 173.928 174.900 -0.167 0.000 1.178 113 G CA -0.351 44.692 45.100 -0.094 0.000 0.837 113 G HN 0.573 nan 8.290 nan 0.000 0.518 114 I N 1.613 122.098 120.570 -0.141 0.000 2.378 114 I HA 0.444 5.053 4.170 0.731 0.000 0.291 114 I C 0.348 176.389 176.117 -0.127 0.000 0.992 114 I CA -0.295 60.907 61.300 -0.163 0.000 1.154 114 I CB 2.084 40.002 38.000 -0.138 0.000 1.315 114 I HN 0.554 nan 8.210 nan 0.000 0.448 115 S N 4.284 119.902 115.700 -0.138 0.000 2.627 115 S HA 0.719 5.628 4.470 0.731 0.000 0.283 115 S C -0.587 173.946 174.600 -0.113 0.000 1.127 115 S CA -0.950 57.184 58.200 -0.110 0.000 0.863 115 S CB 1.548 64.691 63.200 -0.094 0.000 1.121 115 S HN 0.219 nan 8.310 nan 0.000 0.479 116 V N 2.061 121.916 119.914 -0.098 0.000 2.599 116 V HA 0.198 4.756 4.120 0.731 0.000 0.300 116 V C 0.016 176.059 176.094 -0.085 0.000 1.034 116 V CA 0.289 62.532 62.300 -0.095 0.000 1.115 116 V CB 0.455 32.224 31.823 -0.090 0.000 0.934 116 V HN 0.962 nan 8.190 nan 0.000 0.485 117 D N 3.868 124.219 120.400 -0.082 0.000 2.477 117 D HA 0.535 5.614 4.640 0.731 0.000 0.239 117 D C 0.193 176.464 176.300 -0.048 0.000 1.102 117 D CA 0.930 54.890 54.000 -0.068 0.000 0.901 117 D CB 0.507 41.259 40.800 -0.080 0.000 1.026 117 D HN 1.026 nan 8.370 nan 0.000 0.515 118 G N 2.985 111.759 108.800 -0.043 0.000 2.785 118 G HA2 -0.199 4.199 3.960 0.731 0.000 0.686 118 G HA3 -0.199 4.199 3.960 0.731 0.000 0.686 118 G C -0.392 174.484 174.900 -0.041 0.000 1.155 118 G CA -1.094 43.985 45.100 -0.034 0.000 0.760 118 G HN 0.494 nan 8.290 nan 0.000 0.624 119 N N 0.892 119.571 118.700 -0.035 0.000 2.447 119 N HA 0.262 5.441 4.740 0.731 0.000 0.263 119 N C 0.801 176.286 175.510 -0.041 0.000 1.226 119 N CA 0.562 53.589 53.050 -0.038 0.000 0.906 119 N CB 0.927 39.397 38.487 -0.030 0.000 1.060 119 N HN 0.679 nan 8.380 nan 0.000 0.468 120 Q N -0.056 119.714 119.800 -0.052 0.000 2.248 120 Q HA 0.068 4.846 4.340 0.731 0.000 0.324 120 Q C 0.511 176.476 176.000 -0.059 0.000 0.867 120 Q CA -0.119 55.650 55.803 -0.058 0.000 1.101 120 Q CB 0.316 29.007 28.738 -0.078 0.000 1.328 120 Q HN 0.705 nan 8.270 nan 0.000 0.408 121 T N -2.715 111.812 114.554 -0.045 0.000 3.113 121 T HA -0.137 4.652 4.350 0.731 0.000 0.263 121 T C 1.275 175.958 174.700 -0.029 0.000 1.143 121 T CA 1.277 63.354 62.100 -0.039 0.000 1.090 121 T CB -0.033 68.817 68.868 -0.031 0.000 0.922 121 T HN 0.413 nan 8.240 nan 0.000 0.521 122 D N 0.429 120.813 120.400 -0.027 0.000 2.355 122 D HA -0.043 5.035 4.640 0.731 0.000 0.218 122 D C 0.351 176.644 176.300 -0.010 0.000 1.004 122 D CA 0.083 54.073 54.000 -0.017 0.000 0.880 122 D CB 0.009 40.798 40.800 -0.018 0.000 0.911 122 D HN 0.191 nan 8.370 nan 0.000 0.528 123 K N 2.361 122.750 120.400 -0.018 0.000 2.326 123 K HA 0.246 5.004 4.320 0.731 0.000 0.275 123 K C -2.068 174.562 176.600 0.049 0.000 1.018 123 K CA -1.645 54.648 56.287 0.010 0.000 0.962 123 K CB 0.797 33.274 32.500 -0.038 0.000 0.953 123 K HN 0.179 nan 8.250 nan 0.000 0.475 124 P HA 0.033 nan 4.420 nan 0.000 0.276 124 P C -0.278 177.121 177.300 0.164 0.000 1.252 124 P CA -0.346 62.816 63.100 0.103 0.000 0.802 124 P CB 0.234 31.978 31.700 0.074 0.000 1.035 125 T N -1.795 112.821 114.554 0.104 0.000 2.903 125 T HA 0.488 5.277 4.350 0.731 0.000 0.314 125 T C 0.640 175.413 174.700 0.121 0.000 1.078 125 T CA 0.417 62.587 62.100 0.115 0.000 1.114 125 T CB -0.193 68.710 68.868 0.058 0.000 0.987 125 T HN 0.885 nan 8.240 nan 0.000 0.548 126 G N 0.367 109.251 108.800 0.139 0.000 2.369 126 G HA2 0.233 4.632 3.960 0.731 0.000 0.307 126 G HA3 0.233 4.632 3.960 0.731 0.000 0.307 126 G C -1.521 173.433 174.900 0.091 0.000 1.327 126 G CA -0.839 44.285 45.100 0.039 0.000 0.963 126 G HN 0.987 nan 8.290 nan 0.000 0.590 127 E N -0.209 119.977 120.200 -0.022 0.000 2.167 127 E HA 0.580 5.369 4.350 0.731 0.000 0.284 127 E C -1.136 175.427 176.600 -0.061 0.000 1.016 127 E CA -0.555 55.865 56.400 0.033 0.000 0.817 127 E CB 0.573 30.276 29.700 0.005 0.000 1.080 127 E HN 0.377 nan 8.360 nan 0.000 0.397 128 Y N 2.007 122.311 120.300 0.006 0.000 2.377 128 Y HA 0.337 5.325 4.550 0.730 0.000 0.339 128 Y C 0.382 176.291 175.900 0.015 0.000 1.011 128 Y CA -0.634 57.473 58.100 0.011 0.000 1.093 128 Y CB 2.178 40.639 38.460 0.002 0.000 1.201 128 Y HN 0.456 nan 8.280 nan 0.000 0.455 129 T N 0.920 115.567 114.554 0.156 0.000 2.906 129 T HA 0.744 5.532 4.350 0.731 0.000 0.295 129 T C -1.664 173.095 174.700 0.097 0.000 1.061 129 T CA -0.843 61.317 62.100 0.101 0.000 1.000 129 T CB 1.906 70.814 68.868 0.066 0.000 1.103 129 T HN 0.467 nan 8.240 nan 0.000 0.486 130 L N 1.750 123.011 121.223 0.063 0.000 2.439 130 L HA 0.626 5.405 4.340 0.731 0.000 0.270 130 L C -1.412 175.476 176.870 0.029 0.000 0.972 130 L CA -0.465 54.401 54.840 0.043 0.000 0.836 130 L CB 1.721 43.786 42.059 0.010 0.000 1.255 130 L HN 0.846 nan 8.230 nan 0.000 0.404 131 N N 4.802 123.524 118.700 0.036 0.000 2.421 131 N HA 0.733 5.911 4.740 0.731 0.000 0.285 131 N C -1.405 174.119 175.510 0.023 0.000 1.027 131 N CA -0.370 52.701 53.050 0.034 0.000 0.918 131 N CB 1.487 40.001 38.487 0.045 0.000 1.152 131 N HN 0.514 nan 8.380 nan 0.000 0.485 132 L N 1.715 122.953 121.223 0.025 0.000 2.356 132 L HA 0.498 5.277 4.340 0.731 0.000 0.277 132 L C -0.488 176.420 176.870 0.063 0.000 0.996 132 L CA -0.648 54.206 54.840 0.024 0.000 0.822 132 L CB 2.021 44.087 42.059 0.012 0.000 1.256 132 L HN 0.460 nan 8.230 nan 0.000 0.413 133 T N 1.436 116.032 114.554 0.071 0.000 2.797 133 T HA 0.468 5.257 4.350 0.731 0.000 0.279 133 T C 0.356 175.221 174.700 0.274 0.000 0.991 133 T CA -0.536 61.653 62.100 0.148 0.000 0.979 133 T CB 1.719 70.677 68.868 0.150 0.000 0.943 133 T HN 0.690 nan 8.240 nan 0.000 0.444 134 G N 0.910 109.884 108.800 0.289 0.000 2.467 134 G HA2 0.600 4.998 3.960 0.731 0.000 0.257 134 G HA3 0.600 4.998 3.960 0.731 0.000 0.257 134 G C 0.175 175.315 174.900 0.400 0.000 1.227 134 G CA 0.025 45.336 45.100 0.351 0.000 0.835 134 G HN 1.018 nan 8.290 nan 0.000 0.556 135 G N -0.204 108.812 108.800 0.360 0.000 2.435 135 G HA2 0.618 5.016 3.960 0.731 0.000 0.296 135 G HA3 0.618 5.016 3.960 0.731 0.000 0.296 135 G C -1.512 173.439 174.900 0.085 0.000 1.240 135 G CA -0.184 44.884 45.100 -0.054 0.000 0.872 135 G HN 1.336 nan 8.290 nan 0.000 0.480 136 Y N -2.236 117.931 120.300 -0.222 0.000 2.609 136 Y HA 0.819 5.736 4.550 0.612 0.000 0.342 136 Y C -1.065 174.841 175.900 0.009 0.000 1.058 136 Y CA -2.166 55.922 58.100 -0.020 0.000 1.055 136 Y CB 1.831 40.275 38.460 -0.027 0.000 1.292 136 Y HN 0.728 nan 8.280 nan 0.000 0.476 137 W N 3.566 124.918 121.300 0.088 0.000 2.529 137 W HA 0.613 5.298 4.660 0.043 0.000 0.321 137 W C -1.467 175.044 176.519 -0.012 0.000 1.047 137 W CA -0.556 56.757 57.345 -0.054 0.000 1.216 137 W CB 2.340 31.712 29.460 -0.147 0.000 1.357 137 W HN 0.905 nan 8.180 nan 0.000 0.489 138 T N 2.925 117.156 114.554 -0.537 0.000 2.908 138 T HA 0.470 5.259 4.350 0.731 0.000 0.290 138 T C -0.360 173.915 174.700 -0.709 0.000 1.034 138 T CA -0.805 61.046 62.100 -0.415 0.000 1.010 138 T CB 2.304 71.033 68.868 -0.230 0.000 1.068 138 T HN 0.450 nan 8.240 nan 0.000 0.481 139 N N 0.000 118.482 118.700 -0.363 0.000 1.763 139 N HA 0.000 5.179 4.740 0.731 0.000 0.220 139 N CA 0.000 52.886 53.050 -0.273 0.000 0.885 139 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667