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 2vxj_1_M DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.700 177.584 0.193 0.000 1.274 1 A CA 0.000 52.109 52.037 0.119 0.000 0.836 1 A CB 0.000 19.044 19.000 0.072 0.000 0.831 2 W N 1.645 122.956 121.300 0.018 0.000 2.936 2 W HA 0.750 5.410 4.660 0.000 0.000 0.338 2 W C -0.769 175.762 176.519 0.019 0.000 1.121 2 W CA -0.348 57.008 57.345 0.019 0.000 1.209 2 W CB 1.578 31.051 29.460 0.022 0.000 1.420 2 W HN 0.873 nan 8.180 nan 0.000 0.516 3 K N 3.877 123.696 120.400 -0.968 0.000 2.498 3 K HA 0.761 5.081 4.320 0.000 0.000 0.254 3 K C -0.800 174.815 176.600 -1.642 0.000 0.933 3 K CA -0.658 55.037 56.287 -0.988 0.000 0.806 3 K CB 1.861 34.098 32.500 -0.438 0.000 1.301 3 K HN 0.838 nan 8.250 nan 0.000 0.432 4 G N 1.934 109.951 108.800 -1.306 0.000 2.368 4 G HA2 0.182 4.142 3.960 0.000 0.000 0.293 4 G HA3 0.182 4.142 3.960 0.000 0.000 0.293 4 G C -1.762 173.045 174.900 -0.155 0.000 1.467 4 G CA -0.693 43.969 45.100 -0.729 0.000 0.804 4 G HN 0.404 nan 8.290 nan 0.000 0.535 5 E N -0.232 119.980 120.200 0.020 0.000 2.283 5 E HA 0.467 4.817 4.350 0.000 0.000 0.278 5 E C -0.367 176.353 176.600 0.199 0.000 1.027 5 E CA -0.445 56.020 56.400 0.108 0.000 0.843 5 E CB 2.213 31.946 29.700 0.055 0.000 1.062 5 E HN 0.259 nan 8.360 nan 0.000 0.401 6 V N 4.539 124.576 119.914 0.206 0.000 2.311 6 V HA 0.159 4.280 4.120 0.000 0.000 0.275 6 V C -0.061 176.068 176.094 0.058 0.000 1.022 6 V CA -0.739 61.672 62.300 0.186 0.000 0.830 6 V CB 0.776 32.761 31.823 0.269 0.000 1.012 6 V HN 0.440 nan 8.190 nan 0.000 0.452 7 L N 3.876 125.113 121.223 0.023 0.000 2.331 7 L HA 0.439 4.779 4.340 0.000 0.000 0.278 7 L C 1.520 178.313 176.870 -0.128 0.000 1.106 7 L CA 0.679 55.479 54.840 -0.066 0.000 0.824 7 L CB 1.336 43.377 42.059 -0.030 0.000 1.142 7 L HN 0.701 nan 8.230 nan 0.000 0.443 8 A N 3.279 125.885 122.820 -0.357 0.000 2.019 8 A HA -0.169 4.151 4.320 0.000 0.000 0.219 8 A C 1.555 179.010 177.584 -0.215 0.000 1.164 8 A CA 1.619 53.218 52.037 -0.729 0.000 0.644 8 A CB -0.670 17.597 19.000 -1.221 0.000 0.805 8 A HN 0.896 nan 8.150 nan 0.000 0.449 9 N N -0.286 118.374 118.700 -0.066 0.000 2.383 9 N HA -0.024 4.717 4.740 0.000 0.000 0.192 9 N C -0.166 175.416 175.510 0.119 0.000 1.141 9 N CA 0.113 53.221 53.050 0.095 0.000 0.851 9 N CB -0.631 37.872 38.487 0.027 0.000 0.976 9 N HN 0.254 nan 8.380 nan 0.000 0.465 10 N N 1.409 120.156 118.700 0.079 0.000 2.602 10 N HA 0.033 4.773 4.740 0.000 0.000 0.238 10 N C 0.601 176.015 175.510 -0.160 0.000 1.084 10 N CA -0.142 52.900 53.050 -0.014 0.000 0.952 10 N CB 0.687 39.176 38.487 0.004 0.000 1.244 10 N HN 0.292 nan 8.380 nan 0.000 0.512 11 E N 2.868 122.828 120.200 -0.401 0.000 2.110 11 E HA -0.157 4.193 4.350 0.000 0.000 0.193 11 E C 1.375 177.699 176.600 -0.460 0.000 0.988 11 E CA 1.246 57.099 56.400 -0.912 0.000 0.804 11 E CB 0.108 29.365 29.700 -0.738 0.000 0.745 11 E HN 0.681 nan 8.360 nan 0.000 0.458 12 A N 0.514 123.191 122.820 -0.239 0.000 2.015 12 A HA 0.178 4.498 4.320 0.000 0.000 0.219 12 A C 1.260 178.785 177.584 -0.099 0.000 1.163 12 A CA 1.317 53.271 52.037 -0.138 0.000 0.646 12 A CB -0.789 18.159 19.000 -0.087 0.000 0.806 12 A HN 0.503 nan 8.150 nan 0.000 0.448 13 G N -1.845 106.906 108.800 -0.081 0.000 2.712 13 G HA2 0.083 4.043 3.960 0.000 0.000 0.683 13 G HA3 0.083 4.043 3.960 0.000 0.000 0.683 13 G C -0.609 174.283 174.900 -0.014 0.000 1.320 13 G CA -0.046 45.038 45.100 -0.026 0.000 0.847 13 G HN 0.826 nan 8.290 nan 0.000 0.553 14 Q N -0.476 119.324 119.800 -0.000 0.000 2.368 14 Q HA 0.593 4.933 4.340 0.000 0.000 0.256 14 Q C 0.190 176.129 176.000 -0.101 0.000 0.980 14 Q CA -0.457 55.348 55.803 0.004 0.000 0.887 14 Q CB 1.451 30.245 28.738 0.093 0.000 1.221 14 Q HN 1.572 nan 8.270 nan 0.000 0.458 15 V N 4.750 124.608 119.914 -0.094 0.000 2.637 15 V HA 0.457 4.577 4.120 0.000 0.000 0.296 15 V C 0.027 175.928 176.094 -0.321 0.000 1.046 15 V CA 0.703 62.902 62.300 -0.168 0.000 1.066 15 V CB 0.913 32.681 31.823 -0.093 0.000 0.968 15 V HN 1.040 nan 8.190 nan 0.000 0.483 16 T N 2.353 116.572 114.554 -0.558 0.000 2.922 16 T HA 0.395 4.746 4.350 0.000 0.000 0.281 16 T C 0.982 175.393 174.700 -0.481 0.000 1.005 16 T CA 0.033 61.494 62.100 -1.065 0.000 0.982 16 T CB 1.433 69.436 68.868 -1.442 0.000 1.158 16 T HN 0.968 nan 8.240 nan 0.000 0.566 17 S N -0.445 115.033 115.700 -0.370 0.000 2.575 17 S HA 0.217 4.687 4.470 0.000 0.000 0.215 17 S C 0.698 175.280 174.600 -0.030 0.000 0.966 17 S CA -0.541 57.639 58.200 -0.033 0.000 0.911 17 S CB -0.422 62.888 63.200 0.183 0.000 0.780 17 S HN 0.620 nan 8.310 nan 0.000 0.514 18 I N 3.525 124.038 120.570 -0.094 0.000 2.396 18 I HA 0.286 4.457 4.170 0.000 0.000 0.289 18 I C -0.245 175.865 176.117 -0.012 0.000 1.056 18 I CA -0.774 60.516 61.300 -0.017 0.000 1.365 18 I CB 0.442 38.445 38.000 0.005 0.000 1.407 18 I HN 0.204 nan 8.210 nan 0.000 0.509 19 I N 7.589 128.168 120.570 0.015 0.000 2.307 19 I HA 0.133 4.303 4.170 0.000 0.000 0.289 19 I C -0.110 176.040 176.117 0.055 0.000 1.021 19 I CA -0.864 60.455 61.300 0.031 0.000 1.224 19 I CB 0.280 38.286 38.000 0.011 0.000 1.376 19 I HN 0.416 nan 8.210 nan 0.000 0.470 20 Y N 7.710 128.016 120.300 0.010 0.000 2.496 20 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 20 Y C 0.222 176.135 175.900 0.022 0.000 1.080 20 Y CA 0.388 58.508 58.100 0.034 0.000 1.355 20 Y CB 0.326 38.829 38.460 0.070 0.000 1.193 20 Y HN 0.510 nan 8.280 nan 0.000 0.523 21 N N 7.418 125.846 118.700 -0.453 0.000 2.384 21 N HA 0.335 5.075 4.740 0.000 0.000 0.301 21 N C -2.917 172.391 175.510 -0.337 0.000 1.133 21 N CA -1.976 50.923 53.050 -0.253 0.000 0.853 21 N CB 1.443 39.823 38.487 -0.179 0.000 1.241 21 N HN 0.371 nan 8.380 nan 0.000 0.502 22 P HA -0.001 nan 4.420 nan 0.000 0.260 22 P C 0.833 178.067 177.300 -0.110 0.000 1.172 22 P CA 1.084 64.156 63.100 -0.047 0.000 0.760 22 P CB 0.098 31.787 31.700 -0.019 0.000 0.773 23 G N 2.148 110.901 108.800 -0.079 0.000 2.179 23 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 23 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 23 G C 0.035 174.854 174.900 -0.136 0.000 0.977 23 G CA -0.247 44.802 45.100 -0.084 0.000 0.641 23 G HN 0.485 nan 8.290 nan 0.000 0.533 24 D N 0.170 120.383 120.400 -0.312 0.000 2.443 24 D HA 0.436 5.076 4.640 0.000 0.000 0.239 24 D C 0.533 176.789 176.300 -0.073 0.000 1.136 24 D CA 0.260 54.059 54.000 -0.335 0.000 0.879 24 D CB 1.627 41.987 40.800 -0.733 0.000 1.195 24 D HN 0.182 nan 8.370 nan 0.000 0.443 25 V N 3.702 123.610 119.914 -0.010 0.000 2.417 25 V HA 0.492 4.612 4.120 0.000 0.000 0.291 25 V C 0.352 176.513 176.094 0.110 0.000 1.024 25 V CA -0.717 61.624 62.300 0.069 0.000 0.861 25 V CB 1.163 32.985 31.823 -0.001 0.000 0.985 25 V HN 0.380 nan 8.190 nan 0.000 0.436 26 I N 1.360 122.063 120.570 0.223 0.000 2.828 26 I HA 0.868 5.039 4.170 0.000 0.000 0.302 26 I C -0.517 175.683 176.117 0.138 0.000 1.101 26 I CA -0.386 61.032 61.300 0.197 0.000 1.031 26 I CB 2.818 40.996 38.000 0.297 0.000 1.231 26 I HN 0.427 nan 8.210 nan 0.000 0.427 27 T N 5.524 120.119 114.554 0.069 0.000 2.861 27 T HA 0.680 5.030 4.350 0.000 0.000 0.287 27 T C -0.512 174.219 174.700 0.051 0.000 1.003 27 T CA -0.386 61.736 62.100 0.036 0.000 0.977 27 T CB 1.574 70.425 68.868 -0.028 0.000 0.996 27 T HN 0.437 nan 8.240 nan 0.000 0.448 28 I N 2.450 123.042 120.570 0.036 0.000 2.582 28 I HA 0.627 4.797 4.170 0.000 0.000 0.292 28 I C -0.979 175.156 176.117 0.030 0.000 1.066 28 I CA -1.160 60.156 61.300 0.027 0.000 1.053 28 I CB 2.295 40.272 38.000 -0.040 0.000 1.241 28 I HN 0.250 nan 8.210 nan 0.000 0.421 29 V N 4.260 124.197 119.914 0.037 0.000 2.638 29 V HA 0.774 4.894 4.120 0.000 0.000 0.306 29 V C -0.266 175.829 176.094 0.000 0.000 1.052 29 V CA -0.471 61.838 62.300 0.015 0.000 0.885 29 V CB 1.830 33.670 31.823 0.027 0.000 0.999 29 V HN 0.856 nan 8.190 nan 0.000 0.424 30 A N 3.518 126.306 122.820 -0.053 0.000 2.386 30 A HA 1.046 5.366 4.320 0.000 0.000 0.311 30 A C -0.387 177.107 177.584 -0.149 0.000 1.068 30 A CA -0.131 51.856 52.037 -0.084 0.000 0.743 30 A CB 1.887 20.794 19.000 -0.155 0.000 1.258 30 A HN 1.609 nan 8.150 nan 0.000 0.429 31 A N 0.543 123.299 122.820 -0.108 0.000 2.587 31 A HA 1.028 5.348 4.320 0.000 0.000 0.293 31 A C 0.140 177.709 177.584 -0.025 0.000 1.087 31 A CA 0.063 52.016 52.037 -0.140 0.000 0.692 31 A CB 1.196 20.145 19.000 -0.084 0.000 1.291 31 A HN 2.871 nan 8.150 nan 0.000 0.407 32 G N -1.340 107.361 108.800 -0.165 0.000 2.331 32 G HA2 0.256 4.216 3.960 0.000 0.000 0.479 32 G HA3 0.256 4.216 3.960 0.000 0.000 0.479 32 G C -1.566 173.252 174.900 -0.137 0.000 1.262 32 G CA -0.344 44.725 45.100 -0.051 0.000 1.029 32 G HN 1.406 nan 8.290 nan 0.000 0.487 33 W N -0.100 121.397 121.300 0.329 0.000 2.957 33 W HA 0.769 5.429 4.660 0.000 0.000 0.336 33 W C 0.181 176.753 176.519 0.088 0.000 1.087 33 W CA -0.006 57.490 57.345 0.251 0.000 1.235 33 W CB 2.486 32.007 29.460 0.101 0.000 1.399 33 W HN 1.373 nan 8.180 nan 0.000 0.480 34 A N 1.644 124.683 122.820 0.366 0.000 2.602 34 A HA 0.864 5.185 4.320 0.000 0.000 0.290 34 A C -1.428 176.342 177.584 0.310 0.000 1.114 34 A CA -0.722 51.357 52.037 0.069 0.000 0.683 34 A CB 2.026 20.773 19.000 -0.422 0.000 1.281 34 A HN 0.380 nan 8.150 nan 0.000 0.416 35 S N -1.212 114.578 115.700 0.150 0.000 2.536 35 S HA 0.552 5.022 4.470 0.000 0.000 0.287 35 S C -0.263 174.454 174.600 0.195 0.000 1.101 35 S CA -0.254 58.112 58.200 0.277 0.000 0.950 35 S CB 0.874 64.135 63.200 0.103 0.000 1.056 35 S HN 1.373 nan 8.310 nan 0.000 0.481 36 Y N 2.253 122.717 120.300 0.274 0.000 2.490 36 Y HA 0.586 5.136 4.550 0.000 0.000 0.281 36 Y C 1.277 177.195 175.900 0.030 0.000 1.174 36 Y CA 0.379 58.562 58.100 0.138 0.000 1.295 36 Y CB -0.104 38.365 38.460 0.015 0.000 1.062 36 Y HN 0.775 nan 8.280 nan 0.000 0.522 37 G N -0.796 107.870 108.800 -0.223 0.000 4.003 37 G HA2 -0.058 3.902 3.960 0.000 0.000 0.204 37 G HA3 -0.058 3.902 3.960 0.000 0.000 0.204 37 G C -2.204 172.603 174.900 -0.155 0.000 1.077 37 G CA -0.432 44.584 45.100 -0.140 0.000 0.872 37 G HN 0.264 nan 8.290 nan 0.000 0.350 38 P HA 0.234 nan 4.420 nan 0.000 0.270 38 P C 1.282 178.538 177.300 -0.074 0.000 1.227 38 P CA 1.154 64.195 63.100 -0.099 0.000 0.788 38 P CB 0.618 32.315 31.700 -0.005 0.000 0.926 39 T N -3.118 111.392 114.554 -0.075 0.000 2.995 39 T HA -0.055 4.296 4.350 0.000 0.000 0.269 39 T C 0.764 175.361 174.700 -0.172 0.000 1.091 39 T CA 0.613 62.653 62.100 -0.100 0.000 1.128 39 T CB -0.379 68.439 68.868 -0.084 0.000 0.891 39 T HN 0.359 nan 8.240 nan 0.000 0.492 40 Q N 0.866 120.520 119.800 -0.244 0.000 2.443 40 Q HA 0.413 4.753 4.340 0.000 0.000 0.232 40 Q C -0.281 175.338 176.000 -0.635 0.000 1.026 40 Q CA 0.027 55.524 55.803 -0.510 0.000 0.924 40 Q CB 0.659 28.960 28.738 -0.729 0.000 1.256 40 Q HN 0.354 nan 8.270 nan 0.000 0.519 41 K N 0.296 120.250 120.400 -0.743 0.000 2.443 41 K HA 0.496 4.816 4.320 0.000 0.000 0.251 41 K C -1.145 175.210 176.600 -0.408 0.000 0.972 41 K CA -0.697 55.368 56.287 -0.369 0.000 0.833 41 K CB 1.942 34.434 32.500 -0.014 0.000 1.317 41 K HN 0.510 nan 8.250 nan 0.000 0.441 42 W N -0.055 121.527 121.300 0.470 0.000 2.882 42 W HA 0.391 5.051 4.660 0.000 0.000 0.345 42 W C 0.249 177.100 176.519 0.554 0.000 1.125 42 W CA -0.988 56.666 57.345 0.515 0.000 1.167 42 W CB 1.822 31.499 29.460 0.362 0.000 1.431 42 W HN 0.761 nan 8.180 nan 0.000 0.543 43 G N 1.197 110.256 108.800 0.431 0.000 2.535 43 G HA2 0.275 4.236 3.960 0.000 0.000 0.282 43 G HA3 0.275 4.236 3.960 0.000 0.000 0.282 43 G C -1.643 173.260 174.900 0.006 0.000 1.350 43 G CA -0.830 44.275 45.100 0.008 0.000 1.039 43 G HN 0.136 nan 8.290 nan 0.000 0.509 44 P HA -0.053 nan 4.420 nan 0.000 0.231 44 P C 1.001 178.142 177.300 -0.264 0.000 1.158 44 P CA 0.918 63.486 63.100 -0.885 0.000 0.763 44 P CB 0.222 31.272 31.700 -1.084 0.000 0.805 45 Q N -0.488 119.261 119.800 -0.086 0.000 2.472 45 Q HA 0.194 4.534 4.340 0.000 0.000 0.208 45 Q C 1.247 177.359 176.000 0.186 0.000 0.958 45 Q CA 0.405 56.241 55.803 0.056 0.000 0.932 45 Q CB -0.253 28.546 28.738 0.102 0.000 1.007 45 Q HN 0.223 nan 8.270 nan 0.000 0.508 46 G N 2.104 111.023 108.800 0.199 0.000 2.601 46 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 46 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 46 G C -0.850 174.066 174.900 0.026 0.000 1.294 46 G CA -0.119 45.077 45.100 0.161 0.000 0.912 46 G HN 0.354 nan 8.290 nan 0.000 0.574 47 D N 0.620 120.811 120.400 -0.349 0.000 2.454 47 D HA 0.383 5.023 4.640 0.000 0.000 0.225 47 D C 1.862 177.776 176.300 -0.642 0.000 1.081 47 D CA -0.293 53.317 54.000 -0.651 0.000 0.864 47 D CB 0.463 40.560 40.800 -1.171 0.000 1.040 47 D HN 0.642 nan 8.370 nan 0.000 0.517 48 R N 2.575 122.617 120.500 -0.763 0.000 2.285 48 R HA 0.000 4.340 4.340 0.000 0.000 0.213 48 R C 0.466 176.335 176.300 -0.717 0.000 1.068 48 R CA 0.876 56.110 56.100 -1.443 0.000 1.004 48 R CB 0.016 29.808 30.300 -0.847 0.000 0.873 48 R HN 0.373 nan 8.270 nan 0.000 0.467 49 E N 0.043 120.041 120.200 -0.337 0.000 2.452 49 E HA -0.007 4.343 4.350 0.000 0.000 0.197 49 E C -0.451 176.109 176.600 -0.067 0.000 1.022 49 E CA -0.056 56.266 56.400 -0.130 0.000 0.890 49 E CB 0.208 29.906 29.700 -0.003 0.000 0.918 49 E HN 0.319 nan 8.360 nan 0.000 0.496 50 H N 2.265 121.194 119.070 -0.236 0.000 2.562 50 H HA 0.152 4.708 4.556 0.000 0.000 0.314 50 H C -2.061 173.180 175.328 -0.145 0.000 1.079 50 H CA -2.188 53.745 56.048 -0.193 0.000 1.349 50 H CB 0.735 30.296 29.762 -0.336 0.000 1.432 50 H HN -0.088 nan 8.280 nan 0.000 0.479 51 P HA 0.041 nan 4.420 nan 0.000 0.272 51 P C -0.519 176.640 177.300 -0.235 0.000 1.240 51 P CA -0.412 62.521 63.100 -0.278 0.000 0.791 51 P CB 0.896 32.433 31.700 -0.271 0.000 0.978 52 D N 1.062 121.407 120.400 -0.092 0.000 2.365 52 D HA 0.039 4.679 4.640 0.000 0.000 0.237 52 D C 0.144 176.425 176.300 -0.032 0.000 1.190 52 D CA 0.104 54.090 54.000 -0.024 0.000 0.867 52 D CB 0.304 41.139 40.800 0.060 0.000 1.050 52 D HN 0.203 nan 8.370 nan 0.000 0.491 53 Q N 2.156 121.934 119.800 -0.036 0.000 2.217 53 Q HA 0.354 4.694 4.340 0.000 0.000 0.226 53 Q C 0.557 176.577 176.000 0.033 0.000 0.875 53 Q CA -0.246 55.547 55.803 -0.016 0.000 0.974 53 Q CB 0.733 29.457 28.738 -0.023 0.000 1.079 53 Q HN 0.699 nan 8.270 nan 0.000 0.463 54 G N 0.887 109.742 108.800 0.092 0.000 2.455 54 G HA2 -0.177 3.783 3.960 0.000 0.000 0.169 54 G HA3 -0.177 3.783 3.960 0.000 0.000 0.169 54 G C -0.268 174.692 174.900 0.101 0.000 1.074 54 G CA -0.680 44.517 45.100 0.162 0.000 0.796 54 G HN 0.232 nan 8.290 nan 0.000 0.489 55 L N 0.311 121.562 121.223 0.048 0.000 2.467 55 L HA 0.322 4.662 4.340 0.000 0.000 0.270 55 L C 2.488 179.194 176.870 -0.273 0.000 1.205 55 L CA -0.044 54.726 54.840 -0.117 0.000 0.828 55 L CB 0.418 42.397 42.059 -0.134 0.000 1.101 55 L HN 0.410 nan 8.230 nan 0.000 0.479 56 I N -1.196 119.280 120.570 -0.157 0.000 2.756 56 I HA -0.063 4.108 4.170 0.000 0.000 0.262 56 I C 0.769 176.734 176.117 -0.253 0.000 1.225 56 I CA 0.637 61.847 61.300 -0.149 0.000 1.472 56 I CB -0.074 37.920 38.000 -0.011 0.000 1.094 56 I HN 0.437 nan 8.210 nan 0.000 0.454 57 C N 2.290 121.406 119.300 -0.306 0.000 2.478 57 C HA 0.430 4.890 4.460 0.000 0.000 0.334 57 C C 1.171 175.982 174.990 -0.298 0.000 1.106 57 C CA -0.617 58.235 59.018 -0.276 0.000 1.363 57 C CB 0.229 27.874 27.740 -0.158 0.000 1.941 57 C HN 0.384 nan 8.230 nan 0.000 0.436 58 H N 1.542 120.577 119.070 -0.059 0.000 2.556 58 H HA 0.063 4.619 4.556 0.000 0.000 0.268 58 H C 0.515 175.785 175.328 -0.097 0.000 0.996 58 H CA 0.728 56.735 56.048 -0.068 0.000 1.157 58 H CB 0.199 29.932 29.762 -0.049 0.000 1.355 58 H HN 0.689 nan 8.280 nan 0.000 0.597 59 D N 0.106 120.478 120.400 -0.048 0.000 2.368 59 D HA 0.321 4.961 4.640 0.000 0.000 0.218 59 D C 0.398 176.578 176.300 -0.200 0.000 1.112 59 D CA 0.109 54.047 54.000 -0.102 0.000 0.834 59 D CB 0.692 41.449 40.800 -0.072 0.000 0.953 59 D HN 0.263 nan 8.370 nan 0.000 0.505 60 A N -0.134 122.552 122.820 -0.224 0.000 2.539 60 A HA 0.578 4.898 4.320 0.000 0.000 0.296 60 A C -0.787 176.640 177.584 -0.262 0.000 1.073 60 A CA -0.665 51.194 52.037 -0.296 0.000 0.700 60 A CB 1.044 19.930 19.000 -0.191 0.000 1.296 60 A HN -0.117 nan 8.150 nan 0.000 0.405 61 F N 0.172 120.056 119.950 -0.109 0.000 2.490 61 F HA 0.320 4.847 4.527 0.000 0.000 0.336 61 F C 1.429 177.091 175.800 -0.229 0.000 1.178 61 F CA -0.503 57.408 58.000 -0.147 0.000 1.301 61 F CB 0.354 39.274 39.000 -0.132 0.000 1.175 61 F HN 0.605 nan 8.300 nan 0.000 0.593 62 C N 2.434 121.688 119.300 -0.076 0.000 2.634 62 C HA 0.412 4.872 4.460 0.000 0.000 0.418 62 C C 1.294 176.016 174.990 -0.446 0.000 1.373 62 C CA 0.831 59.628 59.018 -0.368 0.000 1.756 62 C CB -1.242 26.162 27.740 -0.559 0.000 2.589 62 C HN 1.164 nan 8.230 nan 0.000 0.602 63 G N 4.029 112.514 108.800 -0.525 0.000 2.175 63 G HA2 0.029 3.989 3.960 0.000 0.000 0.244 63 G HA3 0.029 3.989 3.960 0.000 0.000 0.244 63 G C 0.180 174.959 174.900 -0.200 0.000 0.982 63 G CA 0.250 45.081 45.100 -0.449 0.000 0.641 63 G HN 1.660 nan 8.290 nan 0.000 0.527 64 A N -0.353 122.355 122.820 -0.187 0.000 2.286 64 A HA 0.798 5.118 4.320 0.000 0.000 0.286 64 A C 0.218 177.802 177.584 0.001 0.000 1.097 64 A CA -0.165 51.851 52.037 -0.035 0.000 0.821 64 A CB 0.977 19.942 19.000 -0.057 0.000 1.076 64 A HN 1.415 nan 8.150 nan 0.000 0.490 65 L N 2.533 123.782 121.223 0.043 0.000 2.319 65 L HA 0.541 4.881 4.340 0.000 0.000 0.280 65 L C 0.097 176.958 176.870 -0.015 0.000 1.099 65 L CA 0.262 55.159 54.840 0.096 0.000 0.828 65 L CB 0.859 42.937 42.059 0.030 0.000 1.150 65 L HN 0.777 nan 8.230 nan 0.000 0.442 66 V N 3.532 123.447 119.914 0.003 0.000 3.164 66 V HA 0.767 4.888 4.120 0.000 0.000 0.313 66 V C -0.405 175.659 176.094 -0.050 0.000 1.188 66 V CA -0.844 61.423 62.300 -0.055 0.000 1.058 66 V CB 1.964 33.747 31.823 -0.067 0.000 1.110 66 V HN 0.995 nan 8.190 nan 0.000 0.453 67 M N 0.286 119.832 119.600 -0.091 0.000 2.618 67 M HA 0.741 5.222 4.480 0.000 0.000 0.281 67 M C -1.421 174.828 176.300 -0.086 0.000 1.267 67 M CA -0.819 54.423 55.300 -0.096 0.000 0.845 67 M CB 2.636 35.148 32.600 -0.147 0.000 1.732 67 M HN 0.611 nan 8.290 nan 0.000 0.461 68 K N 1.519 121.873 120.400 -0.076 0.000 2.316 68 K HA 0.731 5.051 4.320 0.000 0.000 0.251 68 K C -1.539 175.024 176.600 -0.062 0.000 0.934 68 K CA -0.535 55.716 56.287 -0.060 0.000 0.802 68 K CB 2.746 35.218 32.500 -0.047 0.000 1.171 68 K HN 0.657 nan 8.250 nan 0.000 0.426 69 I N 2.765 123.309 120.570 -0.044 0.000 2.355 69 I HA 0.241 4.411 4.170 0.000 0.000 0.288 69 I C 0.939 177.053 176.117 -0.003 0.000 0.999 69 I CA -0.031 61.255 61.300 -0.023 0.000 1.163 69 I CB 1.201 39.178 38.000 -0.038 0.000 1.316 69 I HN 0.966 nan 8.210 nan 0.000 0.454 70 G N 6.172 114.973 108.800 0.002 0.000 2.634 70 G HA2 -0.347 3.613 3.960 0.000 0.000 0.318 70 G HA3 -0.347 3.613 3.960 0.000 0.000 0.318 70 G C 0.617 175.513 174.900 -0.006 0.000 1.207 70 G CA 0.384 45.487 45.100 0.005 0.000 0.987 70 G HN 0.606 nan 8.290 nan 0.000 0.547 71 N N 1.859 120.558 118.700 -0.001 0.000 2.251 71 N HA 0.303 5.043 4.740 0.000 0.000 0.217 71 N C 0.969 176.476 175.510 -0.005 0.000 1.124 71 N CA 0.878 53.926 53.050 -0.004 0.000 0.843 71 N CB 0.398 38.884 38.487 -0.000 0.000 1.024 71 N HN 0.890 nan 8.380 nan 0.000 0.501 72 S N -1.141 114.555 115.700 -0.007 0.000 2.600 72 S HA 0.517 4.987 4.470 0.000 0.000 0.265 72 S C 1.005 175.597 174.600 -0.013 0.000 1.325 72 S CA -0.613 57.582 58.200 -0.007 0.000 1.002 72 S CB 1.213 64.408 63.200 -0.008 0.000 0.921 72 S HN 0.150 nan 8.310 nan 0.000 0.554 73 G N 0.570 109.364 108.800 -0.010 0.000 2.651 73 G HA2 0.439 4.400 3.960 0.000 0.000 0.260 73 G HA3 0.439 4.400 3.960 0.000 0.000 0.260 73 G C 0.240 175.124 174.900 -0.027 0.000 1.216 73 G CA -0.254 44.837 45.100 -0.016 0.000 0.913 73 G HN 1.142 nan 8.290 nan 0.000 0.535 74 T N -1.662 112.868 114.554 -0.040 0.000 2.930 74 T HA 0.441 4.791 4.350 0.000 0.000 0.306 74 T C 0.136 174.804 174.700 -0.055 0.000 1.045 74 T CA -0.067 62.000 62.100 -0.054 0.000 1.134 74 T CB 0.547 69.374 68.868 -0.070 0.000 0.961 74 T HN 0.308 nan 8.240 nan 0.000 0.545 75 I N 3.668 124.195 120.570 -0.070 0.000 2.466 75 I HA 0.361 4.531 4.170 0.000 0.000 0.289 75 I C -2.560 173.483 176.117 -0.124 0.000 1.026 75 I CA -3.112 58.142 61.300 -0.077 0.000 1.078 75 I CB 2.460 40.413 38.000 -0.079 0.000 1.249 75 I HN 0.399 nan 8.210 nan 0.000 0.429 76 P HA 0.099 nan 4.420 nan 0.000 0.271 76 P C 0.320 177.503 177.300 -0.195 0.000 1.220 76 P CA -0.055 62.960 63.100 -0.142 0.000 0.768 76 P CB 1.281 32.904 31.700 -0.129 0.000 0.848 77 V N 1.804 121.607 119.914 -0.185 0.000 2.743 77 V HA 0.002 4.122 4.120 0.000 0.000 0.237 77 V C 1.084 177.076 176.094 -0.169 0.000 1.113 77 V CA 0.613 62.787 62.300 -0.210 0.000 1.141 77 V CB -0.920 30.795 31.823 -0.180 0.000 0.873 77 V HN 0.650 nan 8.190 nan 0.000 0.486 78 N N 0.487 119.097 118.700 -0.151 0.000 1.258 78 N HA -0.293 4.447 4.740 0.000 0.000 0.141 78 N C 1.523 176.918 175.510 -0.191 0.000 0.811 78 N CA 2.719 55.676 53.050 -0.155 0.000 0.960 78 N CB -1.423 36.995 38.487 -0.116 0.000 1.205 78 N HN 0.562 nan 8.380 nan 0.000 0.527 79 T N -1.786 112.675 114.554 -0.156 0.000 2.915 79 T HA 0.355 4.705 4.350 0.000 0.000 0.269 79 T C 1.061 175.693 174.700 -0.114 0.000 1.071 79 T CA 1.906 63.914 62.100 -0.154 0.000 1.132 79 T CB -0.253 68.548 68.868 -0.111 0.000 0.878 79 T HN 1.240 nan 8.240 nan 0.000 0.479 80 G N 0.006 108.746 108.800 -0.099 0.000 2.356 80 G HA2 0.412 4.373 3.960 0.000 0.000 0.288 80 G HA3 0.412 4.373 3.960 0.000 0.000 0.288 80 G C -2.296 172.558 174.900 -0.076 0.000 1.302 80 G CA -0.977 44.077 45.100 -0.077 0.000 0.887 80 G HN 0.422 nan 8.290 nan 0.000 0.521 81 L N -0.321 120.870 121.223 -0.054 0.000 2.408 81 L HA 0.675 5.016 4.340 0.000 0.000 0.268 81 L C -1.312 175.647 176.870 0.148 0.000 0.986 81 L CA -0.709 54.113 54.840 -0.029 0.000 0.820 81 L CB 2.473 44.354 42.059 -0.296 0.000 1.303 81 L HN 0.538 nan 8.230 nan 0.000 0.411 82 F N 3.689 123.683 119.950 0.074 0.000 2.375 82 F HA 0.476 5.003 4.527 0.000 0.000 0.361 82 F C 0.605 176.490 175.800 0.143 0.000 1.117 82 F CA -0.521 57.531 58.000 0.087 0.000 1.037 82 F CB 0.486 39.522 39.000 0.060 0.000 1.192 82 F HN 0.486 nan 8.300 nan 0.000 0.452 83 R N 3.623 123.933 120.500 -0.316 0.000 3.188 83 R HA -0.274 4.066 4.340 0.000 0.000 0.247 83 R C -1.359 174.984 176.300 0.071 0.000 0.918 83 R CA 0.771 56.734 56.100 -0.228 0.000 0.629 83 R CB -1.554 28.459 30.300 -0.479 0.000 1.087 83 R HN 0.723 nan 8.270 nan 0.000 0.462 84 W N 0.980 122.260 121.300 -0.033 0.000 2.496 84 W HA 0.516 5.176 4.660 0.000 0.000 0.327 84 W C -0.496 176.057 176.519 0.056 0.000 1.086 84 W CA -0.636 56.719 57.345 0.016 0.000 1.222 84 W CB 1.174 30.644 29.460 0.016 0.000 1.304 84 W HN -0.029 nan 8.180 nan 0.000 0.547 85 V N 6.009 125.642 119.914 -0.467 0.000 2.555 85 V HA 0.671 4.792 4.120 0.000 0.000 0.302 85 V C 0.527 175.917 176.094 -1.173 0.000 1.038 85 V CA -1.155 60.869 62.300 -0.459 0.000 0.887 85 V CB 0.682 32.376 31.823 -0.214 0.000 0.991 85 V HN 0.802 nan 8.190 nan 0.000 0.434 86 A N 5.990 128.212 122.820 -0.997 0.000 2.386 86 A HA 0.623 4.943 4.320 0.000 0.000 0.246 86 A C -2.193 175.091 177.584 -0.500 0.000 1.089 86 A CA -0.928 50.484 52.037 -1.042 0.000 0.790 86 A CB -0.539 18.023 19.000 -0.730 0.000 1.042 86 A HN 0.727 nan 8.150 nan 0.000 0.497 87 P HA -0.009 nan 4.420 nan 0.000 0.266 87 P C -0.067 177.176 177.300 -0.095 0.000 1.193 87 P CA -0.188 62.814 63.100 -0.163 0.000 0.770 87 P CB 0.228 31.872 31.700 -0.093 0.000 0.836 88 N N 3.435 122.095 118.700 -0.066 0.000 2.138 88 N HA -0.169 4.571 4.740 0.000 0.000 0.271 88 N C 0.614 176.115 175.510 -0.016 0.000 1.272 88 N CA 0.990 54.020 53.050 -0.033 0.000 0.819 88 N CB -0.523 37.947 38.487 -0.029 0.000 1.052 88 N HN 0.396 nan 8.380 nan 0.000 0.479 89 N N -0.028 118.675 118.700 0.005 0.000 2.753 89 N HA -0.199 4.542 4.740 0.000 0.000 0.251 89 N C -1.129 174.394 175.510 0.021 0.000 1.097 89 N CA 0.552 53.611 53.050 0.015 0.000 0.786 89 N CB -1.074 37.416 38.487 0.004 0.000 1.137 89 N HN 0.206 nan 8.380 nan 0.000 0.566 90 V N 1.593 121.521 119.914 0.023 0.000 2.439 90 V HA 0.438 4.558 4.120 0.000 0.000 0.282 90 V C 0.515 176.676 176.094 0.112 0.000 1.039 90 V CA -0.068 62.245 62.300 0.022 0.000 0.913 90 V CB 1.768 33.566 31.823 -0.040 0.000 0.983 90 V HN 0.238 nan 8.190 nan 0.000 0.460 91 Q N 3.812 123.686 119.800 0.122 0.000 2.647 91 Q HA 0.720 5.060 4.340 0.000 0.000 0.283 91 Q C -0.405 175.674 176.000 0.131 0.000 0.943 91 Q CA -0.388 55.544 55.803 0.215 0.000 0.813 91 Q CB 2.317 31.151 28.738 0.159 0.000 1.477 91 Q HN 1.242 nan 8.270 nan 0.000 0.393 92 G N 0.036 108.923 108.800 0.146 0.000 2.343 92 G HA2 0.393 4.354 3.960 0.000 0.000 0.562 92 G HA3 0.393 4.354 3.960 0.000 0.000 0.562 92 G C -0.987 173.954 174.900 0.069 0.000 1.269 92 G CA -0.332 44.814 45.100 0.077 0.000 1.011 92 G HN 1.276 nan 8.290 nan 0.000 0.498 93 A N -0.364 122.468 122.820 0.020 0.000 2.546 93 A HA 0.526 4.846 4.320 0.000 0.000 0.243 93 A C 0.790 178.352 177.584 -0.035 0.000 1.063 93 A CA 0.320 52.348 52.037 -0.015 0.000 0.757 93 A CB -0.235 18.742 19.000 -0.038 0.000 0.991 93 A HN 1.047 nan 8.150 nan 0.000 0.503 94 I N 2.478 123.006 120.570 -0.069 0.000 2.371 94 I HA 0.197 4.367 4.170 0.000 0.000 0.290 94 I C 0.177 176.182 176.117 -0.185 0.000 1.028 94 I CA 0.240 61.473 61.300 -0.112 0.000 1.345 94 I CB 1.084 39.013 38.000 -0.118 0.000 1.407 94 I HN 0.541 nan 8.210 nan 0.000 0.501 95 T N 7.459 121.925 114.554 -0.147 0.000 2.792 95 T HA 0.530 4.880 4.350 0.000 0.000 0.280 95 T C -0.151 174.477 174.700 -0.120 0.000 0.990 95 T CA -0.514 61.498 62.100 -0.148 0.000 0.960 95 T CB 1.241 70.052 68.868 -0.095 0.000 0.939 95 T HN 0.276 nan 8.240 nan 0.000 0.439 96 L N 4.295 125.448 121.223 -0.117 0.000 2.334 96 L HA 0.675 5.015 4.340 0.000 0.000 0.277 96 L C -0.435 176.457 176.870 0.036 0.000 1.075 96 L CA -0.767 54.053 54.840 -0.033 0.000 0.804 96 L CB 0.925 42.987 42.059 0.006 0.000 1.174 96 L HN 0.516 nan 8.230 nan 0.000 0.438 97 I N 1.548 122.166 120.570 0.081 0.000 2.656 97 I HA 0.217 4.387 4.170 0.000 0.000 0.292 97 I C -1.012 175.252 176.117 0.245 0.000 1.144 97 I CA -0.780 60.604 61.300 0.139 0.000 1.038 97 I CB 2.046 40.094 38.000 0.081 0.000 1.244 97 I HN 0.343 nan 8.210 nan 0.000 0.420 98 Y N 4.722 125.141 120.300 0.198 0.000 2.544 98 Y HA 0.099 4.649 4.550 0.000 0.000 0.330 98 Y C 0.591 176.626 175.900 0.226 0.000 1.136 98 Y CA 0.195 58.433 58.100 0.231 0.000 1.417 98 Y CB 0.383 38.968 38.460 0.209 0.000 1.229 98 Y HN 0.527 nan 8.280 nan 0.000 0.532 99 N N 5.107 123.675 118.700 -0.219 0.000 2.399 99 N HA 0.109 4.849 4.740 0.000 0.000 0.259 99 N C -1.323 173.986 175.510 -0.335 0.000 1.160 99 N CA 0.305 53.231 53.050 -0.206 0.000 0.946 99 N CB 0.036 38.392 38.487 -0.218 0.000 1.156 99 N HN 0.720 nan 8.380 nan 0.000 0.489 100 D N 1.159 121.435 120.400 -0.206 0.000 2.664 100 D HA 0.353 4.993 4.640 0.000 0.000 0.292 100 D C -1.112 175.096 176.300 -0.153 0.000 1.214 100 D CA -0.480 53.316 54.000 -0.340 0.000 0.932 100 D CB 1.586 41.956 40.800 -0.717 0.000 1.420 100 D HN 0.051 nan 8.370 nan 0.000 0.471 101 V N 2.264 122.108 119.914 -0.118 0.000 2.530 101 V HA 0.332 4.452 4.120 0.000 0.000 0.282 101 V C -1.952 174.217 176.094 0.126 0.000 1.048 101 V CA -1.267 61.041 62.300 0.014 0.000 0.997 101 V CB 1.093 32.926 31.823 0.015 0.000 0.987 101 V HN 0.452 nan 8.190 nan 0.000 0.477 102 P HA 0.167 nan 4.420 nan 0.000 0.264 102 P C 0.938 178.350 177.300 0.186 0.000 1.183 102 P CA 1.447 64.685 63.100 0.230 0.000 0.763 102 P CB 0.472 32.247 31.700 0.125 0.000 0.807 103 G N 2.252 111.191 108.800 0.231 0.000 2.176 103 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 103 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 103 G C 0.658 175.658 174.900 0.167 0.000 0.979 103 G CA 0.491 45.688 45.100 0.162 0.000 0.641 103 G HN 0.708 nan 8.290 nan 0.000 0.530 104 T N -3.018 111.651 114.554 0.193 0.000 3.174 104 T HA 0.432 4.782 4.350 0.000 0.000 0.269 104 T C 1.392 176.145 174.700 0.087 0.000 1.017 104 T CA 0.482 62.645 62.100 0.106 0.000 0.899 104 T CB -0.081 68.818 68.868 0.051 0.000 1.077 104 T HN 0.254 nan 8.240 nan 0.000 0.552 105 Y N 1.552 121.897 120.300 0.076 0.000 2.516 105 Y HA 0.294 4.845 4.550 0.000 0.000 0.291 105 Y C 2.580 178.508 175.900 0.047 0.000 1.131 105 Y CA 0.544 58.692 58.100 0.079 0.000 1.281 105 Y CB -0.425 38.076 38.460 0.068 0.000 1.013 105 Y HN 0.440 nan 8.280 nan 0.000 0.554 106 G N 0.859 109.762 108.800 0.171 0.000 2.450 106 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 106 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 106 G C 1.317 176.253 174.900 0.059 0.000 1.130 106 G CA 1.257 46.416 45.100 0.099 0.000 0.760 106 G HN 0.485 nan 8.290 nan 0.000 0.557 107 N N 0.492 119.223 118.700 0.051 0.000 2.268 107 N HA 0.056 4.796 4.740 0.000 0.000 0.204 107 N C -0.181 175.331 175.510 0.004 0.000 1.124 107 N CA -0.397 52.667 53.050 0.023 0.000 0.838 107 N CB -0.297 38.203 38.487 0.022 0.000 0.994 107 N HN 0.041 nan 8.380 nan 0.000 0.489 108 N N 0.596 119.299 118.700 0.005 0.000 2.513 108 N HA 0.321 5.061 4.740 0.000 0.000 0.274 108 N C -0.315 175.142 175.510 -0.088 0.000 1.189 108 N CA -0.197 52.825 53.050 -0.047 0.000 0.975 108 N CB 1.377 39.821 38.487 -0.073 0.000 1.157 108 N HN 0.404 nan 8.380 nan 0.000 0.465 109 S N -1.421 114.195 115.700 -0.141 0.000 2.579 109 S HA 0.852 5.322 4.470 0.000 0.000 0.272 109 S C 0.118 174.617 174.600 -0.169 0.000 1.141 109 S CA -0.189 57.939 58.200 -0.121 0.000 0.843 109 S CB 1.519 64.677 63.200 -0.069 0.000 1.122 109 S HN 0.955 nan 8.310 nan 0.000 0.468 110 G N 0.862 109.584 108.800 -0.130 0.000 2.693 110 G HA2 0.348 4.308 3.960 0.000 0.000 0.226 110 G HA3 0.348 4.308 3.960 0.000 0.000 0.226 110 G C -0.198 174.558 174.900 -0.240 0.000 1.354 110 G CA 0.251 45.274 45.100 -0.128 0.000 0.873 110 G HN 2.607 nan 8.290 nan 0.000 0.562 111 S N -1.996 113.542 115.700 -0.271 0.000 2.627 111 S HA 0.691 5.161 4.470 0.000 0.000 0.268 111 S C -1.360 173.072 174.600 -0.281 0.000 1.130 111 S CA -0.775 57.231 58.200 -0.322 0.000 0.819 111 S CB 1.469 64.604 63.200 -0.108 0.000 1.100 111 S HN 1.568 nan 8.310 nan 0.000 0.465 112 F N 1.408 121.412 119.950 0.090 0.000 2.469 112 F HA 0.756 5.283 4.527 0.000 0.000 0.332 112 F C 0.838 176.677 175.800 0.065 0.000 1.103 112 F CA -0.989 57.056 58.000 0.075 0.000 0.979 112 F CB 2.047 41.108 39.000 0.102 0.000 1.137 112 F HN 0.705 nan 8.300 nan 0.000 0.463 113 S N 2.185 118.028 115.700 0.238 0.000 2.475 113 S HA 0.742 5.212 4.470 0.000 0.000 0.281 113 S C -0.929 173.737 174.600 0.110 0.000 1.198 113 S CA -0.369 57.902 58.200 0.117 0.000 1.063 113 S CB 0.320 63.552 63.200 0.053 0.000 0.972 113 S HN 0.395 nan 8.310 nan 0.000 0.486 114 V N 6.109 126.085 119.914 0.102 0.000 2.709 114 V HA 0.519 4.639 4.120 0.000 0.000 0.308 114 V C -0.432 175.716 176.094 0.091 0.000 1.062 114 V CA -1.085 61.309 62.300 0.157 0.000 0.901 114 V CB 2.162 34.185 31.823 0.334 0.000 1.003 114 V HN 0.857 nan 8.190 nan 0.000 0.425 115 N N 3.870 122.631 118.700 0.101 0.000 2.362 115 N HA 0.710 5.450 4.740 0.000 0.000 0.298 115 N C -1.278 174.344 175.510 0.185 0.000 1.048 115 N CA -0.377 52.734 53.050 0.101 0.000 0.858 115 N CB 2.781 41.292 38.487 0.040 0.000 1.218 115 N HN 0.526 nan 8.380 nan 0.000 0.488 116 I N 0.510 121.236 120.570 0.260 0.000 2.582 116 I HA 0.504 4.675 4.170 0.000 0.000 0.292 116 I C 0.275 176.490 176.117 0.163 0.000 1.066 116 I CA -0.804 60.618 61.300 0.204 0.000 1.053 116 I CB 2.360 40.495 38.000 0.226 0.000 1.241 116 I HN 0.421 nan 8.210 nan 0.000 0.421 117 G N 4.247 113.112 108.800 0.109 0.000 2.612 117 G HA2 0.539 4.500 3.960 0.000 0.000 0.298 117 G HA3 0.539 4.500 3.960 0.000 0.000 0.298 117 G C -1.384 173.556 174.900 0.067 0.000 1.336 117 G CA -0.732 44.417 45.100 0.082 0.000 0.953 117 G HN 0.435 nan 8.290 nan 0.000 0.482 118 K N 1.304 121.733 120.400 0.050 0.000 2.205 118 K HA 0.284 4.605 4.320 0.000 0.000 0.279 118 K C -0.613 175.990 176.600 0.005 0.000 1.027 118 K CA -0.563 55.741 56.287 0.029 0.000 0.932 118 K CB 1.300 33.803 32.500 0.005 0.000 1.032 118 K HN 0.458 nan 8.250 nan 0.000 0.466 119 D N 1.861 122.255 120.400 -0.009 0.000 2.466 119 D HA 0.068 4.708 4.640 0.000 0.000 0.262 119 D C 0.178 176.460 176.300 -0.031 0.000 1.177 119 D CA -0.357 53.623 54.000 -0.034 0.000 1.035 119 D CB 0.776 41.533 40.800 -0.072 0.000 1.105 119 D HN 0.330 nan 8.370 nan 0.000 0.551 120 Q N -0.093 119.687 119.800 -0.034 0.000 2.395 120 Q HA 0.291 4.632 4.340 0.000 0.000 0.271 120 Q C -0.128 175.853 176.000 -0.032 0.000 1.026 120 Q CA 0.327 56.113 55.803 -0.028 0.000 0.900 120 Q CB 0.791 29.516 28.738 -0.023 0.000 1.266 120 Q HN 0.464 nan 8.270 nan 0.000 0.430 121 S N 0.000 115.682 115.700 -0.030 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 121 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517