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 1yc7_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cAVSGSTYSP cTTGWYRQAP GKEREWVSSI DATA SEQUENCE SSPGTIYYQD SVKGRFTISR DNAKNTVYLQ MNSLQREDTG MYYcQIQcGV DATA SEQUENCE RSIREYWGQG TQVTVS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.909 176.094 -0.309 0.000 1.182 2 V CA 0.000 62.067 62.300 -0.388 0.000 1.235 2 V CB 0.000 31.275 31.823 -0.913 0.000 1.184 3 Q N 3.001 122.672 119.800 -0.214 0.000 2.345 3 Q HA 0.905 5.237 4.340 -0.014 0.000 0.275 3 Q C -1.957 173.983 176.000 -0.100 0.000 1.063 3 Q CA -0.660 55.086 55.803 -0.096 0.000 0.819 3 Q CB 2.358 31.077 28.738 -0.031 0.000 1.356 3 Q HN 0.734 nan 8.270 nan 0.000 0.418 4 L N 1.111 122.306 121.223 -0.047 0.000 2.333 4 L HA 0.796 5.127 4.340 -0.014 0.000 0.280 4 L C -0.544 176.322 176.870 -0.006 0.000 1.004 4 L CA -1.254 53.553 54.840 -0.054 0.000 0.820 4 L CB 1.904 43.923 42.059 -0.067 0.000 1.247 4 L HN 0.577 nan 8.230 nan 0.000 0.416 5 V N 2.810 122.716 119.914 -0.012 0.000 2.483 5 V HA 0.457 4.568 4.120 -0.014 0.000 0.297 5 V C -0.128 175.984 176.094 0.030 0.000 1.027 5 V CA -0.831 61.480 62.300 0.019 0.000 0.855 5 V CB 1.788 33.621 31.823 0.016 0.000 0.995 5 V HN 0.708 nan 8.190 nan 0.000 0.424 6 E N 2.586 122.823 120.200 0.061 0.000 2.250 6 E HA 0.779 5.121 4.350 -0.014 0.000 0.269 6 E C -0.340 176.318 176.600 0.098 0.000 1.018 6 E CA -0.437 56.030 56.400 0.112 0.000 0.873 6 E CB 1.983 31.781 29.700 0.164 0.000 1.134 6 E HN 0.814 nan 8.360 nan 0.000 0.403 7 S N -0.722 115.049 115.700 0.117 0.000 2.625 7 S HA 0.694 5.156 4.470 -0.014 0.000 0.271 7 S C 0.459 175.097 174.600 0.063 0.000 1.161 7 S CA -0.302 57.943 58.200 0.075 0.000 0.820 7 S CB 1.608 64.846 63.200 0.063 0.000 1.137 7 S HN 0.870 nan 8.310 nan 0.000 0.470 8 G N -0.512 108.300 108.800 0.021 0.000 2.179 8 G HA2 0.048 3.999 3.960 -0.014 0.000 0.220 8 G HA3 0.048 3.999 3.960 -0.014 0.000 0.220 8 G C 0.702 175.561 174.900 -0.068 0.000 0.990 8 G CA 0.194 45.282 45.100 -0.021 0.000 0.646 8 G HN 1.510 nan 8.290 nan 0.000 0.517 9 G N -0.516 108.254 108.800 -0.051 0.000 2.611 9 G HA2 0.782 4.733 3.960 -0.014 0.000 0.273 9 G HA3 0.782 4.733 3.960 -0.014 0.000 0.273 9 G C 0.677 175.539 174.900 -0.063 0.000 1.305 9 G CA 0.927 45.981 45.100 -0.077 0.000 1.010 9 G HN 1.859 nan 8.290 nan 0.000 0.509 10 G N -2.179 106.586 108.800 -0.059 0.000 2.369 10 G HA2 0.406 4.358 3.960 -0.014 0.000 0.293 10 G HA3 0.406 4.358 3.960 -0.014 0.000 0.293 10 G C -0.724 174.152 174.900 -0.040 0.000 1.301 10 G CA -0.109 44.966 45.100 -0.041 0.000 0.913 10 G HN 1.038 nan 8.290 nan 0.000 0.540 11 S N -1.138 114.545 115.700 -0.028 0.000 2.554 11 S HA 0.763 5.225 4.470 -0.014 0.000 0.278 11 S C -0.168 174.414 174.600 -0.031 0.000 1.242 11 S CA -0.118 58.069 58.200 -0.021 0.000 1.051 11 S CB 1.574 64.767 63.200 -0.010 0.000 0.986 11 S HN 1.746 nan 8.310 nan 0.000 0.502 12 V N 2.838 122.734 119.914 -0.030 0.000 3.049 12 V HA 0.459 4.570 4.120 -0.014 0.000 0.309 12 V C -1.551 174.531 176.094 -0.020 0.000 1.148 12 V CA -0.817 61.462 62.300 -0.034 0.000 0.990 12 V CB 2.227 34.017 31.823 -0.055 0.000 1.039 12 V HN 0.775 nan 8.190 nan 0.000 0.430 13 Q N 2.737 122.525 119.800 -0.019 0.000 2.340 13 Q HA 0.526 4.858 4.340 -0.014 0.000 0.249 13 Q C 0.425 176.419 176.000 -0.009 0.000 0.957 13 Q CA 0.320 56.116 55.803 -0.012 0.000 0.882 13 Q CB 1.453 30.184 28.738 -0.012 0.000 1.235 13 Q HN 1.141 nan 8.270 nan 0.000 0.439 14 A N 0.828 123.648 122.820 -0.001 0.000 2.587 14 A HA 0.334 4.646 4.320 -0.014 0.000 0.235 14 A C 1.260 178.843 177.584 -0.001 0.000 1.044 14 A CA 1.051 53.090 52.037 0.004 0.000 0.754 14 A CB -0.530 18.474 19.000 0.007 0.000 0.968 14 A HN 1.021 nan 8.150 nan 0.000 0.509 15 G N 1.403 110.205 108.800 0.002 0.000 2.225 15 G HA2 -0.025 3.926 3.960 -0.014 0.000 0.254 15 G HA3 -0.025 3.926 3.960 -0.014 0.000 0.254 15 G C 1.033 175.927 174.900 -0.011 0.000 0.988 15 G CA 0.641 45.739 45.100 -0.002 0.000 0.625 15 G HN 1.980 nan 8.290 nan 0.000 0.527 16 G N -0.229 108.560 108.800 -0.018 0.000 2.563 16 G HA2 0.727 4.678 3.960 -0.014 0.000 0.283 16 G HA3 0.727 4.678 3.960 -0.014 0.000 0.283 16 G C 0.290 175.160 174.900 -0.050 0.000 1.309 16 G CA 0.933 46.012 45.100 -0.034 0.000 1.022 16 G HN 1.721 nan 8.290 nan 0.000 0.501 17 S N -1.722 113.934 115.700 -0.074 0.000 2.627 17 S HA 0.813 5.274 4.470 -0.014 0.000 0.283 17 S C -1.040 173.473 174.600 -0.145 0.000 1.127 17 S CA -0.830 57.301 58.200 -0.114 0.000 0.863 17 S CB 1.941 65.079 63.200 -0.104 0.000 1.121 17 S HN 0.582 nan 8.310 nan 0.000 0.479 18 L N 0.451 121.548 121.223 -0.210 0.000 2.518 18 L HA 0.620 4.951 4.340 -0.014 0.000 0.257 18 L C -0.674 176.032 176.870 -0.273 0.000 0.980 18 L CA -0.724 53.982 54.840 -0.222 0.000 0.837 18 L CB 2.581 44.488 42.059 -0.253 0.000 1.410 18 L HN 0.802 nan 8.230 nan 0.000 0.410 19 R N 2.295 122.666 120.500 -0.215 0.000 2.393 19 R HA 0.681 5.013 4.340 -0.014 0.000 0.315 19 R C -1.511 174.686 176.300 -0.171 0.000 0.952 19 R CA -0.550 55.424 56.100 -0.209 0.000 0.842 19 R CB 1.157 31.367 30.300 -0.149 0.000 1.163 19 R HN 0.559 nan 8.270 nan 0.000 0.450 20 L N 2.391 123.457 121.223 -0.263 0.000 2.343 20 L HA 0.472 4.804 4.340 -0.014 0.000 0.275 20 L C -0.101 176.818 176.870 0.083 0.000 1.056 20 L CA -0.681 54.050 54.840 -0.181 0.000 0.804 20 L CB 1.984 43.746 42.059 -0.494 0.000 1.203 20 L HN 0.637 nan 8.230 nan 0.000 0.440 21 S N 0.449 116.293 115.700 0.240 0.000 2.513 21 S HA 0.408 4.870 4.470 -0.014 0.000 0.299 21 S C -1.080 173.688 174.600 0.280 0.000 1.087 21 S CA -0.535 57.821 58.200 0.259 0.000 1.012 21 S CB 1.948 65.275 63.200 0.212 0.000 1.044 21 S HN 0.683 nan 8.310 nan 0.000 0.485 22 c N 3.667 122.342 118.600 0.126 0.000 2.386 22 c HA 0.777 5.339 4.570 -0.014 0.000 0.318 22 c C 0.170 174.192 174.090 -0.113 0.000 1.128 22 c CA -0.484 55.830 56.329 -0.024 0.000 1.438 22 c CB -1.445 40.920 42.510 -0.240 0.000 1.987 22 c HN 0.939 nan 8.230 nan 0.000 0.426 23 A N 5.518 128.293 122.820 -0.075 0.000 2.276 23 A HA 0.642 4.954 4.320 -0.014 0.000 0.300 23 A C -0.319 177.212 177.584 -0.089 0.000 1.235 23 A CA -0.222 51.766 52.037 -0.082 0.000 0.867 23 A CB 0.536 19.512 19.000 -0.039 0.000 1.137 23 A HN 0.888 nan 8.150 nan 0.000 0.527 24 V N 3.782 123.632 119.914 -0.106 0.000 2.364 24 V HA 0.422 4.534 4.120 -0.014 0.000 0.272 24 V C 0.648 176.681 176.094 -0.103 0.000 1.036 24 V CA -0.041 62.186 62.300 -0.122 0.000 0.880 24 V CB 0.694 32.433 31.823 -0.140 0.000 0.991 24 V HN 1.009 nan 8.190 nan 0.000 0.460 25 S N 3.669 119.307 115.700 -0.104 0.000 2.638 25 S HA 0.975 5.436 4.470 -0.014 0.000 0.298 25 S C 0.248 174.785 174.600 -0.105 0.000 1.111 25 S CA 0.078 58.229 58.200 -0.082 0.000 1.027 25 S CB 1.843 65.009 63.200 -0.056 0.000 1.064 25 S HN 1.992 nan 8.310 nan 0.000 0.525 26 G N 0.372 109.124 108.800 -0.079 0.000 2.627 26 G HA2 0.225 4.176 3.960 -0.014 0.000 0.214 26 G HA3 0.225 4.176 3.960 -0.014 0.000 0.214 26 G C -0.342 174.508 174.900 -0.084 0.000 1.331 26 G CA -0.229 44.821 45.100 -0.083 0.000 0.891 26 G HN 1.813 nan 8.290 nan 0.000 0.539 27 S N -1.789 113.862 115.700 -0.082 0.000 2.556 27 S HA 0.852 5.314 4.470 -0.014 0.000 0.271 27 S C -0.704 173.859 174.600 -0.063 0.000 1.135 27 S CA 1.025 59.185 58.200 -0.067 0.000 0.858 27 S CB 2.058 65.233 63.200 -0.041 0.000 1.114 27 S HN 2.167 nan 8.310 nan 0.000 0.468 28 T N 0.940 115.463 114.554 -0.052 0.000 2.942 28 T HA 0.553 4.894 4.350 -0.014 0.000 0.327 28 T C -0.155 174.532 174.700 -0.022 0.000 1.360 28 T CA 0.152 62.233 62.100 -0.032 0.000 1.055 28 T CB 0.372 69.219 68.868 -0.035 0.000 1.261 28 T HN 1.320 nan 8.240 nan 0.000 0.485 29 Y N 0.989 121.283 120.300 -0.010 0.000 2.458 29 Y HA 0.563 5.104 4.550 -0.014 0.000 0.256 29 Y C 1.151 177.048 175.900 -0.004 0.000 1.159 29 Y CA -0.242 57.853 58.100 -0.008 0.000 1.261 29 Y CB -0.254 38.203 38.460 -0.004 0.000 1.119 29 Y HN 0.723 nan 8.280 nan 0.000 0.524 30 S N 2.332 118.031 115.700 -0.001 0.000 2.601 30 S HA 0.433 4.895 4.470 -0.014 0.000 0.271 30 S C -2.466 172.134 174.600 0.000 0.000 1.305 30 S CA -1.041 57.162 58.200 0.004 0.000 1.022 30 S CB 1.212 64.421 63.200 0.015 0.000 0.940 30 S HN 0.533 nan 8.310 nan 0.000 0.525 31 P HA 0.399 nan 4.420 nan 0.000 0.275 31 P C -1.042 176.259 177.300 0.003 0.000 1.228 31 P CA -0.312 62.789 63.100 0.002 0.000 0.786 31 P CB 0.403 32.106 31.700 0.005 0.000 0.927 32 c N 0.540 119.139 118.600 -0.002 0.000 2.994 32 c HA 0.575 5.136 4.570 -0.014 0.000 0.304 32 c C 0.027 174.117 174.090 0.000 0.000 1.273 32 c CA -0.240 56.087 56.329 -0.003 0.000 1.537 32 c CB 2.058 44.556 42.510 -0.019 0.000 2.001 32 c HN 0.525 nan 8.230 nan 0.000 0.471 33 T N 1.879 116.435 114.554 0.002 0.000 2.797 33 T HA 0.583 4.924 4.350 -0.014 0.000 0.279 33 T C -0.304 174.395 174.700 -0.002 0.000 0.991 33 T CA -0.050 62.062 62.100 0.020 0.000 0.979 33 T CB 1.304 70.194 68.868 0.038 0.000 0.943 33 T HN 0.720 nan 8.240 nan 0.000 0.444 34 T N 2.375 116.928 114.554 -0.001 0.000 2.797 34 T HA 0.707 5.048 4.350 -0.014 0.000 0.279 34 T C 0.291 174.982 174.700 -0.014 0.000 0.991 34 T CA -0.707 61.358 62.100 -0.058 0.000 0.979 34 T CB 1.506 70.320 68.868 -0.092 0.000 0.943 34 T HN 0.754 nan 8.240 nan 0.000 0.444 35 G N 1.239 110.011 108.800 -0.047 0.000 2.605 35 G HA2 0.665 4.616 3.960 -0.014 0.000 0.296 35 G HA3 0.665 4.616 3.960 -0.014 0.000 0.296 35 G C -2.031 172.804 174.900 -0.108 0.000 1.304 35 G CA -0.881 44.255 45.100 0.061 0.000 0.941 35 G HN 0.639 nan 8.290 nan 0.000 0.475 36 W N -0.349 120.933 121.300 -0.030 0.000 2.632 36 W HA 0.703 5.357 4.660 -0.012 0.000 0.328 36 W C -1.182 175.215 176.519 -0.205 0.000 1.044 36 W CA -0.438 56.943 57.345 0.059 0.000 1.225 36 W CB 2.078 31.584 29.460 0.077 0.000 1.396 36 W HN 0.417 nan 8.180 nan 0.000 0.499 37 Y N 1.230 121.808 120.300 0.464 0.000 2.609 37 Y HA 0.673 5.217 4.550 -0.011 0.000 0.342 37 Y C -0.048 175.997 175.900 0.241 0.000 1.058 37 Y CA -1.898 56.416 58.100 0.357 0.000 1.055 37 Y CB 2.154 40.911 38.460 0.495 0.000 1.292 37 Y HN 0.394 nan 8.280 nan 0.000 0.476 38 R N 0.903 121.521 120.500 0.195 0.000 2.707 38 R HA 0.684 5.015 4.340 -0.014 0.000 0.272 38 R C -1.958 174.366 176.300 0.039 0.000 1.011 38 R CA -1.095 54.933 56.100 -0.120 0.000 0.893 38 R CB 2.528 32.344 30.300 -0.808 0.000 1.233 38 R HN 0.723 nan 8.270 nan 0.000 0.464 39 Q N 2.258 122.098 119.800 0.067 0.000 2.269 39 Q HA 0.531 4.862 4.340 -0.014 0.000 0.263 39 Q C -1.496 174.550 176.000 0.078 0.000 0.983 39 Q CA -0.579 55.281 55.803 0.095 0.000 0.777 39 Q CB 2.335 31.163 28.738 0.150 0.000 1.273 39 Q HN 0.855 nan 8.270 nan 0.000 0.440 40 A N 4.715 127.569 122.820 0.056 0.000 2.351 40 A HA 0.589 4.901 4.320 -0.014 0.000 0.257 40 A C -2.356 175.263 177.584 0.057 0.000 1.087 40 A CA -1.287 50.786 52.037 0.060 0.000 0.798 40 A CB -0.027 19.004 19.000 0.052 0.000 1.033 40 A HN 0.609 nan 8.150 nan 0.000 0.488 41 P HA 0.202 nan 4.420 nan 0.000 0.261 41 P C 0.968 178.290 177.300 0.035 0.000 1.183 41 P CA 2.065 65.193 63.100 0.046 0.000 0.761 41 P CB 0.442 32.167 31.700 0.043 0.000 0.785 42 G N 1.476 110.294 108.800 0.030 0.000 2.168 42 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.263 42 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.263 42 G C 0.364 175.276 174.900 0.019 0.000 0.977 42 G CA 0.191 45.303 45.100 0.020 0.000 0.659 42 G HN 0.472 nan 8.290 nan 0.000 0.533 43 K N 0.241 120.656 120.400 0.024 0.000 2.380 43 K HA 0.561 4.873 4.320 -0.014 0.000 0.243 43 K C 0.570 177.182 176.600 0.020 0.000 1.071 43 K CA -0.624 55.678 56.287 0.024 0.000 0.942 43 K CB 0.603 33.121 32.500 0.031 0.000 1.324 43 K HN 0.390 nan 8.250 nan 0.000 0.517 44 E N 1.303 121.518 120.200 0.024 0.000 2.349 44 E HA 0.096 4.438 4.350 -0.014 0.000 0.265 44 E C -0.580 176.045 176.600 0.042 0.000 1.064 44 E CA -0.336 56.078 56.400 0.023 0.000 0.886 44 E CB 0.938 30.657 29.700 0.032 0.000 1.036 44 E HN 0.385 nan 8.360 nan 0.000 0.413 45 R N 1.722 122.241 120.500 0.033 0.000 2.216 45 R HA 0.087 4.418 4.340 -0.014 0.000 0.332 45 R C 0.010 176.417 176.300 0.180 0.000 1.056 45 R CA -0.234 55.913 56.100 0.078 0.000 0.901 45 R CB 0.403 30.681 30.300 -0.038 0.000 1.039 45 R HN 0.721 nan 8.270 nan 0.000 0.456 46 E N 3.884 124.208 120.200 0.206 0.000 2.222 46 E HA 0.098 4.439 4.350 -0.014 0.000 0.272 46 E C -1.192 175.607 176.600 0.332 0.000 0.982 46 E CA -1.014 55.533 56.400 0.246 0.000 0.842 46 E CB 0.928 30.712 29.700 0.141 0.000 1.144 46 E HN 0.539 nan 8.360 nan 0.000 0.397 47 W N 3.857 125.243 121.300 0.143 0.000 2.238 47 W HA 0.279 4.931 4.660 -0.015 0.000 0.321 47 W C -0.444 176.035 176.519 -0.066 0.000 1.293 47 W CA -0.240 57.040 57.345 -0.107 0.000 1.204 47 W CB 1.154 30.573 29.460 -0.070 0.000 1.167 47 W HN 0.406 nan 8.180 nan 0.000 0.553 48 V N 3.532 122.830 119.914 -1.027 0.000 2.911 48 V HA 0.209 4.320 4.120 -0.014 0.000 0.237 48 V C 0.277 175.700 176.094 -1.119 0.000 1.156 48 V CA 0.881 62.724 62.300 -0.763 0.000 1.180 48 V CB 0.250 31.995 31.823 -0.130 0.000 0.932 48 V HN 0.580 nan 8.190 nan 0.000 0.483 49 S N -1.353 113.696 115.700 -1.085 0.000 2.578 49 S HA 0.670 5.131 4.470 -0.014 0.000 0.272 49 S C -1.454 173.171 174.600 0.042 0.000 1.145 49 S CA -0.270 57.614 58.200 -0.527 0.000 0.835 49 S CB 2.106 65.251 63.200 -0.092 0.000 1.104 49 S HN 0.233 nan 8.310 nan 0.000 0.458 50 S N 1.591 117.450 115.700 0.265 0.000 2.564 50 S HA 0.753 5.214 4.470 -0.014 0.000 0.274 50 S C -1.511 173.175 174.600 0.142 0.000 1.124 50 S CA -0.619 57.776 58.200 0.325 0.000 0.869 50 S CB 1.642 65.141 63.200 0.499 0.000 1.105 50 S HN 0.771 nan 8.310 nan 0.000 0.472 51 I N 1.989 122.621 120.570 0.104 0.000 2.656 51 I HA 0.596 4.757 4.170 -0.014 0.000 0.292 51 I C 0.128 176.270 176.117 0.042 0.000 1.144 51 I CA -0.087 61.232 61.300 0.031 0.000 1.038 51 I CB 1.710 39.732 38.000 0.037 0.000 1.244 51 I HN 0.861 nan 8.210 nan 0.000 0.420 52 S N 3.493 119.207 115.700 0.024 0.000 3.697 52 S HA 0.408 4.870 4.470 -0.014 0.000 0.184 52 S C 0.319 174.927 174.600 0.013 0.000 1.045 52 S CA 0.283 58.502 58.200 0.031 0.000 1.330 52 S CB -0.270 62.967 63.200 0.061 0.000 1.393 52 S HN 0.689 nan 8.310 nan 0.000 0.855 53 S N 3.024 118.732 115.700 0.014 0.000 2.596 53 S HA 0.450 4.912 4.470 -0.014 0.000 0.260 53 S C -2.889 171.709 174.600 -0.004 0.000 1.336 53 S CA -0.759 57.446 58.200 0.008 0.000 0.993 53 S CB -1.035 62.172 63.200 0.013 0.000 0.923 53 S HN 0.411 nan 8.310 nan 0.000 0.567 54 P HA 0.230 nan 4.420 nan 0.000 0.261 54 P C 1.045 178.336 177.300 -0.015 0.000 1.183 54 P CA 1.413 64.512 63.100 -0.002 0.000 0.761 54 P CB -0.035 31.667 31.700 0.004 0.000 0.785 55 G N 2.323 111.110 108.800 -0.021 0.000 2.189 55 G HA2 -0.256 3.695 3.960 -0.014 0.000 0.267 55 G HA3 -0.256 3.695 3.960 -0.014 0.000 0.267 55 G C 0.341 175.183 174.900 -0.097 0.000 0.975 55 G CA 0.286 45.363 45.100 -0.038 0.000 0.644 55 G HN 0.551 nan 8.290 nan 0.000 0.537 56 T N 1.550 116.034 114.554 -0.117 0.000 2.992 56 T HA 0.604 4.945 4.350 -0.014 0.000 0.299 56 T C 0.300 174.766 174.700 -0.389 0.000 1.027 56 T CA 0.233 62.195 62.100 -0.230 0.000 1.001 56 T CB 0.366 69.181 68.868 -0.088 0.000 1.005 56 T HN 0.373 nan 8.240 nan 0.000 0.599 57 I N 2.898 123.119 120.570 -0.582 0.000 2.608 57 I HA 0.544 4.705 4.170 -0.014 0.000 0.295 57 I C -1.015 174.608 176.117 -0.823 0.000 1.049 57 I CA -1.194 59.773 61.300 -0.556 0.000 1.063 57 I CB 2.108 39.935 38.000 -0.289 0.000 1.248 57 I HN 0.466 nan 8.210 nan 0.000 0.424 58 Y N 3.923 124.114 120.300 -0.181 0.000 2.581 58 Y HA 0.631 5.172 4.550 -0.014 0.000 0.345 58 Y C -1.163 174.569 175.900 -0.279 0.000 1.036 58 Y CA -0.914 57.169 58.100 -0.030 0.000 1.042 58 Y CB 2.077 40.685 38.460 0.246 0.000 1.289 58 Y HN 0.297 nan 8.280 nan 0.000 0.471 59 Y N -0.195 120.330 120.300 0.375 0.000 2.534 59 Y HA 0.348 4.890 4.550 -0.014 0.000 0.345 59 Y C -0.551 175.331 175.900 -0.029 0.000 1.031 59 Y CA -1.396 56.700 58.100 -0.007 0.000 1.022 59 Y CB 2.018 40.467 38.460 -0.019 0.000 1.292 59 Y HN 0.464 nan 8.280 nan 0.000 0.459 60 Q N 1.450 121.116 119.800 -0.223 0.000 2.337 60 Q HA 0.086 4.417 4.340 -0.014 0.000 0.270 60 Q C -0.009 176.006 176.000 0.025 0.000 1.002 60 Q CA 0.532 56.312 55.803 -0.038 0.000 0.888 60 Q CB 0.887 29.505 28.738 -0.201 0.000 1.222 60 Q HN 0.735 nan 8.270 nan 0.000 0.400 61 D N 0.943 121.391 120.400 0.079 0.000 2.149 61 D HA -0.204 4.428 4.640 -0.014 0.000 0.198 61 D C 1.312 177.582 176.300 -0.051 0.000 0.990 61 D CA 1.836 55.856 54.000 0.032 0.000 0.839 61 D CB 0.117 40.947 40.800 0.051 0.000 0.948 61 D HN 0.733 nan 8.370 nan 0.000 0.460 62 S N -0.079 115.576 115.700 -0.075 0.000 2.500 62 S HA -0.125 4.336 4.470 -0.014 0.000 0.239 62 S C 1.783 176.230 174.600 -0.254 0.000 0.989 62 S CA 0.992 59.116 58.200 -0.126 0.000 0.951 62 S CB -0.303 62.837 63.200 -0.101 0.000 0.759 62 S HN 0.320 nan 8.310 nan 0.000 0.523 63 V N -3.095 116.613 119.914 -0.343 0.000 3.477 63 V HA 0.418 4.529 4.120 -0.014 0.000 0.297 63 V C 0.142 175.954 176.094 -0.471 0.000 1.433 63 V CA -0.820 61.095 62.300 -0.641 0.000 1.052 63 V CB -0.586 30.561 31.823 -1.126 0.000 0.895 63 V HN 0.163 nan 8.190 nan 0.000 0.438 64 K N 1.778 122.004 120.400 -0.290 0.000 2.451 64 K HA 0.437 4.749 4.320 -0.014 0.000 0.280 64 K C 1.337 177.787 176.600 -0.251 0.000 1.020 64 K CA 0.944 57.060 56.287 -0.286 0.000 1.008 64 K CB 0.549 32.982 32.500 -0.111 0.000 0.917 64 K HN 0.654 nan 8.250 nan 0.000 0.478 65 G N 2.611 111.240 108.800 -0.286 0.000 2.225 65 G HA2 -0.329 3.623 3.960 -0.014 0.000 0.254 65 G HA3 -0.329 3.623 3.960 -0.014 0.000 0.254 65 G C 0.928 175.749 174.900 -0.132 0.000 0.988 65 G CA 0.394 45.391 45.100 -0.172 0.000 0.625 65 G HN 0.682 nan 8.290 nan 0.000 0.527 66 R N -1.045 119.370 120.500 -0.142 0.000 2.225 66 R HA 0.401 4.732 4.340 -0.014 0.000 0.194 66 R C 0.635 177.075 176.300 0.234 0.000 0.949 66 R CA 0.070 56.177 56.100 0.012 0.000 1.088 66 R CB 0.425 30.721 30.300 -0.006 0.000 1.106 66 R HN 0.369 nan 8.270 nan 0.000 0.566 67 F N 0.928 120.733 119.950 -0.242 0.000 2.450 67 F HA 0.387 4.905 4.527 -0.015 0.000 0.332 67 F C 0.020 175.668 175.800 -0.254 0.000 1.093 67 F CA -0.931 56.947 58.000 -0.204 0.000 1.003 67 F CB 2.303 41.228 39.000 -0.126 0.000 1.151 67 F HN -0.236 nan 8.300 nan 0.000 0.474 68 T N 4.057 118.669 114.554 0.096 0.000 2.881 68 T HA 0.368 4.709 4.350 -0.014 0.000 0.291 68 T C -0.717 174.111 174.700 0.214 0.000 0.990 68 T CA -0.442 61.757 62.100 0.164 0.000 0.976 68 T CB 1.733 70.638 68.868 0.061 0.000 0.970 68 T HN 0.422 nan 8.240 nan 0.000 0.438 69 I N 3.524 124.302 120.570 0.346 0.000 2.428 69 I HA 0.699 4.860 4.170 -0.014 0.000 0.296 69 I C 0.008 176.243 176.117 0.196 0.000 0.985 69 I CA 0.065 61.502 61.300 0.228 0.000 1.260 69 I CB 0.870 38.992 38.000 0.204 0.000 1.389 69 I HN 0.841 nan 8.210 nan 0.000 0.484 70 S N 6.596 122.428 115.700 0.220 0.000 2.688 70 S HA 0.769 5.230 4.470 -0.014 0.000 0.275 70 S C -1.041 173.701 174.600 0.236 0.000 1.175 70 S CA -1.065 57.257 58.200 0.203 0.000 0.818 70 S CB 2.074 65.388 63.200 0.190 0.000 1.157 70 S HN 0.860 nan 8.310 nan 0.000 0.482 71 R N -0.301 120.319 120.500 0.199 0.000 2.707 71 R HA 0.741 5.072 4.340 -0.014 0.000 0.272 71 R C -2.241 174.166 176.300 0.179 0.000 1.011 71 R CA -0.744 55.444 56.100 0.147 0.000 0.893 71 R CB 1.394 31.731 30.300 0.061 0.000 1.233 71 R HN 0.562 nan 8.270 nan 0.000 0.464 72 D N 1.181 121.676 120.400 0.159 0.000 2.454 72 D HA 0.221 4.852 4.640 -0.014 0.000 0.247 72 D C -0.314 176.026 176.300 0.066 0.000 1.129 72 D CA -0.537 53.557 54.000 0.157 0.000 0.877 72 D CB 1.103 42.062 40.800 0.265 0.000 1.082 72 D HN 0.574 nan 8.370 nan 0.000 0.537 73 N N 2.391 121.119 118.700 0.045 0.000 2.120 73 N HA -0.158 4.574 4.740 -0.014 0.000 0.188 73 N C 1.600 177.118 175.510 0.014 0.000 1.024 73 N CA 1.286 54.347 53.050 0.019 0.000 0.852 73 N CB 0.018 38.515 38.487 0.017 0.000 1.003 73 N HN 0.557 nan 8.380 nan 0.000 0.424 74 A N 1.298 124.133 122.820 0.024 0.000 1.972 74 A HA -0.109 4.203 4.320 -0.014 0.000 0.219 74 A C 1.914 179.508 177.584 0.017 0.000 1.169 74 A CA 1.324 53.372 52.037 0.019 0.000 0.635 74 A CB -0.190 18.824 19.000 0.024 0.000 0.810 74 A HN 0.262 nan 8.150 nan 0.000 0.446 75 K N -0.472 119.945 120.400 0.028 0.000 2.374 75 K HA 0.085 4.397 4.320 -0.014 0.000 0.196 75 K C -0.314 176.280 176.600 -0.011 0.000 1.023 75 K CA 0.004 56.305 56.287 0.023 0.000 1.103 75 K CB 0.147 32.685 32.500 0.062 0.000 0.848 75 K HN 0.392 nan 8.250 nan 0.000 0.528 76 N N 2.048 120.735 118.700 -0.022 0.000 2.714 76 N HA -0.137 4.594 4.740 -0.014 0.000 0.252 76 N C -1.107 174.350 175.510 -0.089 0.000 1.014 76 N CA 1.244 54.263 53.050 -0.051 0.000 0.735 76 N CB -1.062 37.394 38.487 -0.052 0.000 0.924 76 N HN 0.169 nan 8.380 nan 0.000 0.540 77 T N -0.499 113.982 114.554 -0.122 0.000 2.893 77 T HA 0.567 4.908 4.350 -0.014 0.000 0.293 77 T C 0.090 174.560 174.700 -0.382 0.000 1.027 77 T CA -0.493 61.449 62.100 -0.264 0.000 0.988 77 T CB 2.954 71.621 68.868 -0.335 0.000 1.043 77 T HN -0.110 nan 8.240 nan 0.000 0.461 78 V N 2.887 122.581 119.914 -0.367 0.000 2.628 78 V HA 0.607 4.719 4.120 -0.014 0.000 0.306 78 V C -1.343 174.629 176.094 -0.204 0.000 1.045 78 V CA -0.777 61.403 62.300 -0.200 0.000 0.905 78 V CB 1.418 33.240 31.823 -0.000 0.000 0.997 78 V HN 0.816 nan 8.190 nan 0.000 0.436 79 Y N 3.658 124.122 120.300 0.273 0.000 2.562 79 Y HA 0.755 5.297 4.550 -0.013 0.000 0.343 79 Y C -0.402 175.518 175.900 0.033 0.000 1.025 79 Y CA -1.131 57.072 58.100 0.172 0.000 1.082 79 Y CB 1.866 40.351 38.460 0.043 0.000 1.264 79 Y HN 0.449 nan 8.280 nan 0.000 0.478 80 L N 2.669 123.780 121.223 -0.187 0.000 2.415 80 L HA 0.463 4.794 4.340 -0.014 0.000 0.268 80 L C -1.023 175.580 176.870 -0.445 0.000 0.984 80 L CA -0.709 53.807 54.840 -0.540 0.000 0.853 80 L CB 1.332 42.532 42.059 -1.433 0.000 1.215 80 L HN 0.657 nan 8.230 nan 0.000 0.419 81 Q N 5.010 124.647 119.800 -0.272 0.000 2.337 81 Q HA 0.491 4.822 4.340 -0.014 0.000 0.255 81 Q C -1.250 174.510 176.000 -0.400 0.000 0.997 81 Q CA 0.394 56.034 55.803 -0.273 0.000 0.925 81 Q CB 0.843 29.493 28.738 -0.146 0.000 1.212 81 Q HN 0.654 nan 8.270 nan 0.000 0.436 82 M N 4.226 123.488 119.600 -0.563 0.000 2.047 82 M HA 0.386 4.857 4.480 -0.014 0.000 0.342 82 M C -0.586 175.529 176.300 -0.308 0.000 1.058 82 M CA -0.104 54.712 55.300 -0.807 0.000 0.991 82 M CB 0.936 32.827 32.600 -1.181 0.000 1.474 82 M HN 0.569 nan 8.290 nan 0.000 0.419 83 N N 0.247 118.911 118.700 -0.061 0.000 2.477 83 N HA 0.388 5.119 4.740 -0.014 0.000 0.284 83 N C -0.230 175.324 175.510 0.073 0.000 1.182 83 N CA -0.687 52.360 53.050 -0.004 0.000 0.949 83 N CB 1.413 39.895 38.487 -0.008 0.000 1.204 83 N HN 0.617 nan 8.380 nan 0.000 0.526 84 S N 0.249 115.965 115.700 0.027 0.000 3.559 84 S HA -0.170 4.292 4.470 -0.014 0.000 0.369 84 S C 0.044 174.680 174.600 0.061 0.000 0.987 84 S CA 0.135 58.354 58.200 0.030 0.000 1.187 84 S CB -1.546 61.666 63.200 0.020 0.000 0.914 84 S HN 0.379 nan 8.310 nan 0.000 0.480 85 L N 1.069 122.328 121.223 0.059 0.000 2.485 85 L HA 0.174 4.505 4.340 -0.014 0.000 0.275 85 L C 0.903 177.807 176.870 0.057 0.000 1.207 85 L CA 0.410 55.300 54.840 0.083 0.000 0.855 85 L CB 0.254 42.333 42.059 0.034 0.000 1.114 85 L HN 0.359 nan 8.230 nan 0.000 0.485 86 Q N 1.234 121.077 119.800 0.071 0.000 2.587 86 Q HA 0.383 4.715 4.340 -0.014 0.000 0.293 86 Q C 1.014 177.049 176.000 0.058 0.000 1.083 86 Q CA -0.371 55.460 55.803 0.048 0.000 0.792 86 Q CB 1.375 30.132 28.738 0.033 0.000 1.484 86 Q HN 0.562 nan 8.270 nan 0.000 0.446 87 R N 0.740 121.266 120.500 0.044 0.000 2.117 87 R HA -0.190 4.141 4.340 -0.014 0.000 0.243 87 R C 1.906 178.242 176.300 0.061 0.000 1.143 87 R CA 2.802 58.931 56.100 0.047 0.000 0.968 87 R CB -1.923 28.398 30.300 0.034 0.000 0.863 87 R HN 0.807 nan 8.270 nan 0.000 0.444 88 E N 1.487 121.719 120.200 0.054 0.000 2.333 88 E HA -0.145 4.197 4.350 -0.014 0.000 0.198 88 E C 1.574 178.229 176.600 0.092 0.000 1.007 88 E CA 1.105 57.538 56.400 0.056 0.000 0.845 88 E CB -0.358 29.361 29.700 0.030 0.000 0.766 88 E HN 0.776 nan 8.360 nan 0.000 0.507 89 D N -0.052 120.430 120.400 0.136 0.000 2.349 89 D HA 0.016 4.647 4.640 -0.014 0.000 0.215 89 D C 0.196 176.678 176.300 0.303 0.000 1.016 89 D CA 0.337 54.490 54.000 0.255 0.000 0.870 89 D CB 0.163 41.158 40.800 0.324 0.000 0.917 89 D HN 0.260 nan 8.370 nan 0.000 0.524 90 T N 0.822 115.491 114.554 0.192 0.000 2.928 90 T HA 0.453 4.794 4.350 -0.014 0.000 0.305 90 T C 0.618 175.439 174.700 0.202 0.000 1.035 90 T CA 0.235 62.447 62.100 0.186 0.000 1.145 90 T CB 1.288 70.222 68.868 0.109 0.000 0.963 90 T HN 0.262 nan 8.240 nan 0.000 0.545 91 G N 2.029 110.981 108.800 0.254 0.000 2.320 91 G HA2 0.373 4.325 3.960 -0.014 0.000 0.297 91 G HA3 0.373 4.325 3.960 -0.014 0.000 0.297 91 G C -1.564 173.477 174.900 0.236 0.000 1.344 91 G CA -1.090 44.114 45.100 0.173 0.000 0.851 91 G HN 0.680 nan 8.290 nan 0.000 0.567 92 M N 0.882 120.567 119.600 0.140 0.000 2.120 92 M HA 0.684 5.156 4.480 -0.014 0.000 0.354 92 M C -1.444 174.906 176.300 0.085 0.000 1.287 92 M CA -0.716 54.651 55.300 0.111 0.000 1.103 92 M CB 0.081 32.720 32.600 0.065 0.000 1.623 92 M HN 0.380 nan 8.290 nan 0.000 0.471 93 Y N 4.995 125.296 120.300 0.001 0.000 2.320 93 Y HA 0.476 5.018 4.550 -0.014 0.000 0.334 93 Y C -1.138 174.830 175.900 0.113 0.000 1.055 93 Y CA -0.064 58.144 58.100 0.180 0.000 1.143 93 Y CB 0.763 39.345 38.460 0.203 0.000 1.193 93 Y HN 0.549 nan 8.280 nan 0.000 0.477 94 Y N 1.650 122.275 120.300 0.542 0.000 2.446 94 Y HA 0.549 5.092 4.550 -0.012 0.000 0.345 94 Y C 0.115 176.207 175.900 0.319 0.000 0.984 94 Y CA -1.436 56.934 58.100 0.450 0.000 1.058 94 Y CB 1.340 40.105 38.460 0.509 0.000 1.220 94 Y HN 0.718 nan 8.280 nan 0.000 0.455 95 c N 1.871 120.495 118.600 0.040 0.000 2.399 95 c HA 0.882 5.444 4.570 -0.014 0.000 0.348 95 c C -0.637 173.291 174.090 -0.270 0.000 1.183 95 c CA -0.539 55.476 56.329 -0.524 0.000 2.023 95 c CB 1.527 43.299 42.510 -1.230 0.000 2.361 95 c HN 0.864 nan 8.230 nan 0.000 0.521 96 Q N 0.925 120.478 119.800 -0.411 0.000 2.482 96 Q HA 0.698 5.030 4.340 -0.014 0.000 0.286 96 Q C -1.366 174.400 176.000 -0.390 0.000 1.007 96 Q CA -0.356 55.069 55.803 -0.630 0.000 0.801 96 Q CB 2.325 30.192 28.738 -1.451 0.000 1.455 96 Q HN 1.622 nan 8.270 nan 0.000 0.398 97 I N -2.201 118.177 120.570 -0.320 0.000 2.647 97 I HA 0.957 5.118 4.170 -0.014 0.000 0.295 97 I C -0.850 175.210 176.117 -0.096 0.000 1.078 97 I CA -0.139 61.069 61.300 -0.152 0.000 1.048 97 I CB 0.507 38.450 38.000 -0.094 0.000 1.239 97 I HN 0.896 nan 8.210 nan 0.000 0.421 98 Q N 1.761 121.529 119.800 -0.053 0.000 2.325 98 Q HA 0.772 5.103 4.340 -0.014 0.000 0.270 98 Q C -0.836 175.169 176.000 0.009 0.000 1.020 98 Q CA -0.471 55.317 55.803 -0.026 0.000 0.785 98 Q CB 1.448 30.166 28.738 -0.033 0.000 1.259 98 Q HN 1.319 nan 8.270 nan 0.000 0.452 99 c N 0.643 119.266 118.600 0.038 0.000 2.802 99 c HA 1.101 5.662 4.570 -0.014 0.000 0.307 99 c C 0.926 175.035 174.090 0.032 0.000 1.222 99 c CA -0.064 56.289 56.329 0.040 0.000 1.580 99 c CB 1.477 44.030 42.510 0.072 0.000 2.119 99 c HN 1.925 nan 8.230 nan 0.000 0.479 100 G N 0.656 109.469 108.800 0.021 0.000 2.381 100 G HA2 0.236 4.188 3.960 -0.014 0.000 0.672 100 G HA3 0.236 4.188 3.960 -0.014 0.000 0.672 100 G C -0.520 174.384 174.900 0.008 0.000 1.324 100 G CA 0.098 45.207 45.100 0.015 0.000 0.975 100 G HN 0.823 nan 8.290 nan 0.000 0.593 101 V N -0.144 119.773 119.914 0.005 0.000 3.134 101 V HA 0.346 4.458 4.120 -0.014 0.000 0.222 101 V C 3.120 179.214 176.094 -0.000 0.000 1.247 101 V CA 2.857 65.158 62.300 0.002 0.000 1.281 101 V CB -1.000 30.825 31.823 0.003 0.000 1.169 101 V HN 1.401 nan 8.190 nan 0.000 0.512 102 R N 0.254 120.754 120.500 0.000 0.000 2.060 102 R HA 0.157 4.489 4.340 -0.014 0.000 0.225 102 R C 1.697 177.995 176.300 -0.004 0.000 1.155 102 R CA 1.649 57.748 56.100 -0.002 0.000 0.930 102 R CB -0.871 29.429 30.300 -0.001 0.000 0.829 102 R HN 0.449 nan 8.270 nan 0.000 0.433 103 S N -2.003 113.695 115.700 -0.003 0.000 2.621 103 S HA 0.727 5.188 4.470 -0.014 0.000 0.302 103 S C -0.180 174.417 174.600 -0.006 0.000 1.093 103 S CA -0.009 58.187 58.200 -0.007 0.000 1.017 103 S CB 1.001 64.196 63.200 -0.008 0.000 1.077 103 S HN 1.055 nan 8.310 nan 0.000 0.517 104 I N 1.956 122.518 120.570 -0.013 0.000 2.707 104 I HA 0.907 5.068 4.170 -0.014 0.000 0.309 104 I C 0.207 176.305 176.117 -0.032 0.000 1.001 104 I CA -1.055 60.236 61.300 -0.014 0.000 1.129 104 I CB 1.511 39.500 38.000 -0.019 0.000 1.308 104 I HN 0.664 nan 8.210 nan 0.000 0.466 105 R N 2.666 123.149 120.500 -0.028 0.000 2.532 105 R HA 0.710 5.042 4.340 -0.014 0.000 0.297 105 R C -0.752 175.465 176.300 -0.138 0.000 0.984 105 R CA -0.784 55.254 56.100 -0.103 0.000 0.884 105 R CB 1.511 31.818 30.300 0.012 0.000 1.182 105 R HN 1.017 nan 8.270 nan 0.000 0.442 106 E N 1.259 121.271 120.200 -0.313 0.000 2.256 106 E HA 0.601 4.942 4.350 -0.014 0.000 0.267 106 E C -1.353 174.976 176.600 -0.452 0.000 0.892 106 E CA -0.688 55.570 56.400 -0.236 0.000 0.775 106 E CB 1.409 31.035 29.700 -0.123 0.000 1.207 106 E HN 0.610 nan 8.360 nan 0.000 0.420 107 Y N 1.301 121.496 120.300 -0.176 0.000 2.492 107 Y HA 0.432 4.978 4.550 -0.006 0.000 0.346 107 Y C -1.163 174.576 175.900 -0.269 0.000 0.997 107 Y CA -0.797 57.241 58.100 -0.103 0.000 1.025 107 Y CB 1.279 39.692 38.460 -0.078 0.000 1.263 107 Y HN 0.463 nan 8.280 nan 0.000 0.454 108 W N 1.227 122.580 121.300 0.087 0.000 2.632 108 W HA 0.686 5.335 4.660 -0.019 0.000 0.328 108 W C 0.507 177.083 176.519 0.096 0.000 1.044 108 W CA -0.888 56.482 57.345 0.043 0.000 1.225 108 W CB 1.793 31.228 29.460 -0.042 0.000 1.396 108 W HN 0.748 nan 8.180 nan 0.000 0.499 109 G N 1.757 110.739 108.800 0.304 0.000 2.684 109 G HA2 0.114 4.065 3.960 -0.014 0.000 0.255 109 G HA3 0.114 4.065 3.960 -0.014 0.000 0.255 109 G C 0.761 175.870 174.900 0.349 0.000 1.219 109 G CA -0.322 44.919 45.100 0.236 0.000 0.901 109 G HN 0.547 nan 8.290 nan 0.000 0.548 110 Q N -0.215 119.713 119.800 0.214 0.000 2.432 110 Q HA 0.230 4.561 4.340 -0.014 0.000 0.205 110 Q C 0.843 176.900 176.000 0.094 0.000 0.945 110 Q CA 1.019 56.938 55.803 0.192 0.000 0.924 110 Q CB -0.309 28.497 28.738 0.112 0.000 1.016 110 Q HN 1.882 nan 8.270 nan 0.000 0.503 111 G N 0.242 108.988 108.800 -0.090 0.000 2.785 111 G HA2 -0.122 3.830 3.960 -0.014 0.000 0.686 111 G HA3 -0.122 3.830 3.960 -0.014 0.000 0.686 111 G C -1.078 173.717 174.900 -0.174 0.000 1.155 111 G CA -0.117 44.659 45.100 -0.540 0.000 0.760 111 G HN 0.371 nan 8.290 nan 0.000 0.624 112 T N 0.645 115.142 114.554 -0.094 0.000 2.971 112 T HA 0.562 4.903 4.350 -0.014 0.000 0.304 112 T C -0.137 174.590 174.700 0.045 0.000 1.038 112 T CA -0.274 61.830 62.100 0.007 0.000 1.007 112 T CB 1.665 70.566 68.868 0.054 0.000 1.055 112 T HN 0.992 nan 8.240 nan 0.000 0.451 113 Q N 2.873 122.693 119.800 0.034 0.000 2.314 113 Q HA 0.540 4.871 4.340 -0.014 0.000 0.258 113 Q C -1.258 174.767 176.000 0.042 0.000 0.954 113 Q CA -0.074 55.768 55.803 0.064 0.000 0.890 113 Q CB 0.853 29.617 28.738 0.043 0.000 1.210 113 Q HN 0.501 nan 8.270 nan 0.000 0.410 114 V N 4.321 124.288 119.914 0.089 0.000 2.443 114 V HA 0.468 4.580 4.120 -0.014 0.000 0.293 114 V C -0.724 175.409 176.094 0.064 0.000 1.021 114 V CA -0.640 61.660 62.300 0.000 0.000 0.848 114 V CB 2.024 33.739 31.823 -0.180 0.000 0.998 114 V HN 0.867 nan 8.190 nan 0.000 0.424 115 T N 4.530 119.099 114.554 0.024 0.000 2.809 115 T HA 0.520 4.862 4.350 -0.014 0.000 0.284 115 T C -0.410 174.302 174.700 0.019 0.000 0.992 115 T CA -0.372 61.750 62.100 0.037 0.000 0.957 115 T CB 1.603 70.489 68.868 0.029 0.000 0.942 115 T HN 0.298 nan 8.240 nan 0.000 0.439 116 V N 4.302 124.236 119.914 0.033 0.000 2.347 116 V HA 0.364 4.475 4.120 -0.014 0.000 0.280 116 V C 1.005 177.111 176.094 0.021 0.000 1.021 116 V CA -0.916 61.398 62.300 0.023 0.000 0.847 116 V CB 0.943 32.789 31.823 0.037 0.000 0.990 116 V HN 1.173 nan 8.190 nan 0.000 0.444 117 S N 0.000 115.707 115.700 0.011 0.000 2.498 117 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 117 S CA 0.000 58.206 58.200 0.010 0.000 1.107 117 S CB 0.000 63.203 63.200 0.004 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517