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 1jvo_1_H DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.559 177.584 -0.041 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 2 E N -0.181 119.985 120.200 -0.057 0.000 2.165 2 E HA 0.504 4.854 4.350 0.000 0.000 0.266 2 E C -0.537 176.015 176.600 -0.081 0.000 0.889 2 E CA 0.088 56.467 56.400 -0.035 0.000 0.756 2 E CB 1.053 30.735 29.700 -0.029 0.000 1.131 2 E HN 1.250 nan 8.360 nan 0.000 0.411 3 c N 2.642 121.225 118.600 -0.029 0.000 4.465 3 c HA -0.162 4.408 4.570 0.000 0.000 0.274 3 c C 0.235 173.888 174.090 -0.729 0.000 1.337 3 c CA 0.923 57.175 56.329 -0.128 0.000 1.822 3 c CB -3.126 39.314 42.510 -0.116 0.000 1.357 3 c HN 0.756 nan 8.230 nan 0.000 0.753 4 S N -1.943 113.331 115.700 -0.711 0.000 2.547 4 S HA 0.802 5.272 4.470 0.000 0.000 0.270 4 S C -1.161 173.151 174.600 -0.480 0.000 1.150 4 S CA -0.009 57.665 58.200 -0.878 0.000 0.850 4 S CB 2.112 65.013 63.200 -0.497 0.000 1.118 4 S HN 1.562 nan 8.310 nan 0.000 0.461 5 V N 0.796 120.459 119.914 -0.418 0.000 3.078 5 V HA 0.741 4.861 4.120 0.000 0.000 0.311 5 V C -1.957 174.013 176.094 -0.207 0.000 1.138 5 V CA -0.636 61.562 62.300 -0.171 0.000 1.007 5 V CB 2.345 34.164 31.823 -0.007 0.000 1.045 5 V HN 1.064 nan 8.190 nan 0.000 0.432 6 D N 4.037 124.352 120.400 -0.141 0.000 2.425 6 D HA 0.561 5.201 4.640 0.000 0.000 0.240 6 D C -0.702 175.534 176.300 -0.107 0.000 1.080 6 D CA 0.264 54.187 54.000 -0.128 0.000 0.836 6 D CB 1.799 42.548 40.800 -0.085 0.000 1.125 6 D HN 0.649 nan 8.370 nan 0.000 0.525 7 I N 1.306 121.799 120.570 -0.129 0.000 2.689 7 I HA 0.388 4.559 4.170 0.000 0.000 0.299 7 I C -1.262 174.866 176.117 0.018 0.000 1.059 7 I CA -0.542 60.708 61.300 -0.084 0.000 1.055 7 I CB 1.478 39.343 38.000 -0.224 0.000 1.243 7 I HN 0.174 nan 8.210 nan 0.000 0.425 8 Q N 4.386 124.245 119.800 0.099 0.000 2.394 8 Q HA 0.623 4.963 4.340 0.000 0.000 0.273 8 Q C -0.800 175.281 176.000 0.135 0.000 1.089 8 Q CA -0.975 54.890 55.803 0.103 0.000 0.812 8 Q CB 2.403 31.168 28.738 0.045 0.000 1.353 8 Q HN 0.816 nan 8.270 nan 0.000 0.438 9 G N 1.690 110.454 108.800 -0.061 0.000 2.675 9 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 9 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 9 G C -0.664 173.939 174.900 -0.495 0.000 1.399 9 G CA -0.504 44.313 45.100 -0.472 0.000 0.981 9 G HN 0.621 nan 8.290 nan 0.000 0.519 10 N N 0.786 119.286 118.700 -0.334 0.000 2.495 10 N HA 0.246 4.986 4.740 0.000 0.000 0.294 10 N C 0.328 175.834 175.510 -0.006 0.000 1.276 10 N CA -0.813 52.142 53.050 -0.158 0.000 0.973 10 N CB 0.970 39.414 38.487 -0.071 0.000 1.143 10 N HN 0.149 nan 8.380 nan 0.000 0.589 11 D N -1.392 119.044 120.400 0.059 0.000 2.347 11 D HA -0.053 4.587 4.640 0.000 0.000 0.215 11 D C 0.445 176.743 176.300 -0.002 0.000 0.976 11 D CA 0.807 54.850 54.000 0.072 0.000 0.884 11 D CB -0.019 40.823 40.800 0.070 0.000 0.915 11 D HN 0.483 nan 8.370 nan 0.000 0.526 12 Q N -0.023 119.756 119.800 -0.034 0.000 2.322 12 Q HA 0.200 4.540 4.340 0.000 0.000 0.203 12 Q C 0.609 176.543 176.000 -0.110 0.000 0.923 12 Q CA -0.196 55.573 55.803 -0.056 0.000 0.949 12 Q CB -0.200 28.511 28.738 -0.045 0.000 1.039 12 Q HN 0.143 nan 8.270 nan 0.000 0.496 13 M N 0.205 119.711 119.600 -0.156 0.000 2.297 13 M HA -0.343 4.137 4.480 0.000 0.000 0.200 13 M C -1.489 174.612 176.300 -0.332 0.000 0.414 13 M CA 0.734 55.858 55.300 -0.294 0.000 0.449 13 M CB -0.732 31.692 32.600 -0.294 0.000 1.436 13 M HN 0.252 nan 8.290 nan 0.000 0.912 14 Q N -0.226 119.360 119.800 -0.358 0.000 2.416 14 Q HA 0.632 4.972 4.340 0.000 0.000 0.281 14 Q C -1.209 174.600 176.000 -0.319 0.000 1.067 14 Q CA -0.850 54.780 55.803 -0.288 0.000 0.809 14 Q CB 1.809 30.478 28.738 -0.115 0.000 1.418 14 Q HN 0.285 nan 8.270 nan 0.000 0.411 15 F N 1.688 121.597 119.950 -0.069 0.000 2.378 15 F HA 0.203 4.730 4.527 0.000 0.000 0.325 15 F C 1.306 177.115 175.800 0.015 0.000 1.097 15 F CA -0.886 57.109 58.000 -0.009 0.000 1.079 15 F CB 0.748 39.836 39.000 0.147 0.000 1.240 15 F HN 0.554 nan 8.300 nan 0.000 0.519 16 N N 0.223 119.081 118.700 0.262 0.000 2.346 16 N HA 0.067 4.807 4.740 0.000 0.000 0.225 16 N C -0.461 175.133 175.510 0.140 0.000 1.144 16 N CA 0.222 53.357 53.050 0.142 0.000 0.837 16 N CB 0.515 39.054 38.487 0.086 0.000 1.069 16 N HN 0.567 nan 8.380 nan 0.000 0.487 17 T N 0.028 114.706 114.554 0.206 0.000 3.247 17 T HA 0.142 4.492 4.350 0.000 0.000 0.395 17 T C -1.402 173.488 174.700 0.317 0.000 1.772 17 T CA -0.614 61.602 62.100 0.192 0.000 1.117 17 T CB -0.017 68.928 68.868 0.128 0.000 1.626 17 T HN 0.322 nan 8.240 nan 0.000 0.481 18 N N 1.820 120.689 118.700 0.282 0.000 2.200 18 N HA 0.564 5.305 4.740 0.000 0.000 0.224 18 N C -0.296 175.377 175.510 0.273 0.000 1.179 18 N CA 0.002 53.223 53.050 0.284 0.000 0.877 18 N CB 1.332 39.892 38.487 0.123 0.000 1.072 18 N HN 0.762 nan 8.380 nan 0.000 0.519 19 A N 0.503 123.524 122.820 0.335 0.000 2.437 19 A HA 0.707 5.027 4.320 0.000 0.000 0.293 19 A C -1.340 176.406 177.584 0.269 0.000 1.038 19 A CA -0.625 51.585 52.037 0.288 0.000 0.708 19 A CB 1.022 20.113 19.000 0.153 0.000 1.251 19 A HN 0.189 nan 8.150 nan 0.000 0.409 20 I N 1.548 122.293 120.570 0.293 0.000 2.509 20 I HA 0.487 4.657 4.170 0.000 0.000 0.293 20 I C -0.350 175.809 176.117 0.071 0.000 1.020 20 I CA -0.437 60.948 61.300 0.142 0.000 1.088 20 I CB 2.698 40.748 38.000 0.084 0.000 1.267 20 I HN 0.562 nan 8.210 nan 0.000 0.430 21 T N 5.125 119.687 114.554 0.014 0.000 2.786 21 T HA 0.424 4.774 4.350 0.000 0.000 0.283 21 T C -0.397 174.223 174.700 -0.134 0.000 0.992 21 T CA -0.435 61.648 62.100 -0.028 0.000 0.954 21 T CB 1.692 70.572 68.868 0.019 0.000 0.934 21 T HN 0.154 nan 8.240 nan 0.000 0.440 22 V N 3.871 123.641 119.914 -0.241 0.000 2.370 22 V HA 0.256 4.376 4.120 0.000 0.000 0.279 22 V C 0.338 176.362 176.094 -0.117 0.000 1.029 22 V CA -0.917 61.163 62.300 -0.367 0.000 0.870 22 V CB 1.414 32.885 31.823 -0.586 0.000 0.984 22 V HN 0.816 nan 8.190 nan 0.000 0.451 23 D N 4.162 124.551 120.400 -0.018 0.000 2.417 23 D HA 0.068 4.708 4.640 0.000 0.000 0.250 23 D C 1.136 177.434 176.300 -0.003 0.000 1.166 23 D CA 0.102 54.107 54.000 0.008 0.000 0.881 23 D CB 1.175 41.996 40.800 0.037 0.000 1.164 23 D HN 0.493 nan 8.370 nan 0.000 0.467 24 K N 1.355 121.753 120.400 -0.003 0.000 2.211 24 K HA -0.145 4.175 4.320 0.000 0.000 0.204 24 K C 1.929 178.528 176.600 -0.002 0.000 1.047 24 K CA 1.328 57.614 56.287 -0.003 0.000 0.935 24 K CB -0.027 32.476 32.500 0.005 0.000 0.728 24 K HN 0.460 nan 8.250 nan 0.000 0.452 25 S N 0.382 116.083 115.700 0.002 0.000 2.469 25 S HA -0.088 4.382 4.470 0.000 0.000 0.238 25 S C 1.031 175.628 174.600 -0.005 0.000 0.998 25 S CA 0.232 58.432 58.200 -0.001 0.000 0.957 25 S CB -0.662 62.538 63.200 0.001 0.000 0.764 25 S HN 0.180 nan 8.310 nan 0.000 0.514 26 c N 2.798 121.397 118.600 -0.001 0.000 2.632 26 c HA 0.391 4.961 4.570 0.000 0.000 0.415 26 c C 1.715 175.787 174.090 -0.031 0.000 1.332 26 c CA -0.566 55.759 56.329 -0.008 0.000 1.874 26 c CB 0.448 42.978 42.510 0.034 0.000 2.596 26 c HN 0.449 nan 8.230 nan 0.000 0.590 27 K N 1.018 121.392 120.400 -0.043 0.000 2.062 27 K HA -0.043 4.277 4.320 0.000 0.000 0.205 27 K C 0.899 177.451 176.600 -0.079 0.000 1.051 27 K CA 1.343 57.600 56.287 -0.049 0.000 0.941 27 K CB -0.003 32.471 32.500 -0.044 0.000 0.719 27 K HN 0.912 nan 8.250 nan 0.000 0.440 28 Q N -1.449 118.285 119.800 -0.110 0.000 2.416 28 Q HA 0.422 4.762 4.340 0.000 0.000 0.281 28 Q C -1.250 174.612 176.000 -0.230 0.000 1.067 28 Q CA -0.912 54.776 55.803 -0.192 0.000 0.809 28 Q CB 1.522 30.165 28.738 -0.158 0.000 1.418 28 Q HN -0.062 nan 8.270 nan 0.000 0.411 29 F N 0.660 120.211 119.950 -0.665 0.000 2.492 29 F HA 0.637 5.164 4.527 0.000 0.000 0.327 29 F C -0.890 174.621 175.800 -0.481 0.000 1.079 29 F CA -0.247 57.377 58.000 -0.626 0.000 0.967 29 F CB 2.502 40.994 39.000 -0.847 0.000 1.169 29 F HN 0.607 nan 8.300 nan 0.000 0.472 30 T N 4.252 118.257 114.554 -0.915 0.000 2.848 30 T HA 0.566 4.916 4.350 0.000 0.000 0.285 30 T C -1.291 173.034 174.700 -0.625 0.000 0.995 30 T CA -0.564 61.211 62.100 -0.543 0.000 0.970 30 T CB 1.627 70.246 68.868 -0.414 0.000 0.976 30 T HN 0.319 nan 8.240 nan 0.000 0.441 31 V N 4.579 124.248 119.914 -0.408 0.000 2.409 31 V HA 0.451 4.571 4.120 0.000 0.000 0.291 31 V C -0.532 175.323 176.094 -0.399 0.000 1.020 31 V CA -1.030 60.950 62.300 -0.533 0.000 0.848 31 V CB 1.580 32.782 31.823 -1.035 0.000 0.990 31 V HN 0.779 nan 8.190 nan 0.000 0.430 32 N N 4.623 123.126 118.700 -0.328 0.000 2.444 32 N HA 0.466 5.206 4.740 0.000 0.000 0.262 32 N C -0.905 174.502 175.510 -0.172 0.000 0.974 32 N CA -0.433 52.494 53.050 -0.205 0.000 0.933 32 N CB 2.388 40.780 38.487 -0.157 0.000 1.137 32 N HN 0.499 nan 8.380 nan 0.000 0.498 33 L N 2.063 123.224 121.223 -0.102 0.000 2.309 33 L HA 0.559 4.899 4.340 0.000 0.000 0.282 33 L C 0.008 176.910 176.870 0.052 0.000 1.036 33 L CA -0.225 54.610 54.840 -0.008 0.000 0.806 33 L CB 1.186 43.292 42.059 0.078 0.000 1.220 33 L HN 0.610 nan 8.230 nan 0.000 0.429 34 S N 2.820 118.567 115.700 0.079 0.000 2.569 34 S HA 0.507 4.977 4.470 0.000 0.000 0.280 34 S C -1.021 173.669 174.600 0.150 0.000 1.111 34 S CA -0.713 57.550 58.200 0.104 0.000 0.887 34 S CB 1.436 64.673 63.200 0.061 0.000 1.095 34 S HN 0.757 nan 8.310 nan 0.000 0.476 35 H N 3.081 122.209 119.070 0.097 0.000 2.736 35 H HA 0.423 4.979 4.556 0.000 0.000 0.271 35 H C -2.292 173.079 175.328 0.072 0.000 1.184 35 H CA -2.107 54.010 56.048 0.116 0.000 1.378 35 H CB 1.694 31.525 29.762 0.116 0.000 1.428 35 H HN 0.530 nan 8.280 nan 0.000 0.500 36 P HA 0.068 nan 4.420 nan 0.000 0.249 36 P C 0.844 178.263 177.300 0.198 0.000 1.241 36 P CA 0.132 63.328 63.100 0.161 0.000 0.781 36 P CB 0.418 32.164 31.700 0.077 0.000 1.088 37 G N 0.672 109.715 108.800 0.405 0.000 2.508 37 G HA2 0.093 4.053 3.960 0.000 0.000 0.278 37 G HA3 0.093 4.053 3.960 0.000 0.000 0.278 37 G C 0.522 175.500 174.900 0.130 0.000 1.389 37 G CA -0.361 44.913 45.100 0.290 0.000 1.050 37 G HN 0.099 nan 8.290 nan 0.000 0.522 38 N N -1.879 116.857 118.700 0.062 0.000 2.382 38 N HA 0.171 4.911 4.740 0.000 0.000 0.200 38 N C 0.358 175.835 175.510 -0.055 0.000 1.122 38 N CA -0.328 52.718 53.050 -0.007 0.000 0.870 38 N CB 0.386 38.878 38.487 0.008 0.000 1.176 38 N HN 0.195 nan 8.380 nan 0.000 0.474 39 L N 3.397 124.590 121.223 -0.050 0.000 2.453 39 L HA 0.219 4.559 4.340 0.000 0.000 0.272 39 L C -1.955 174.810 176.870 -0.175 0.000 1.182 39 L CA -1.494 53.298 54.840 -0.080 0.000 0.858 39 L CB 0.026 42.058 42.059 -0.045 0.000 1.120 39 L HN -0.033 nan 8.230 nan 0.000 0.474 40 P HA 0.027 nan 4.420 nan 0.000 0.274 40 P C 0.123 177.348 177.300 -0.125 0.000 1.246 40 P CA -0.580 62.446 63.100 -0.124 0.000 0.795 40 P CB 0.905 32.571 31.700 -0.056 0.000 1.006 41 K N 0.681 121.024 120.400 -0.095 0.000 2.163 41 K HA -0.234 4.086 4.320 0.000 0.000 0.210 41 K C 1.685 178.327 176.600 0.070 0.000 1.048 41 K CA 1.964 58.234 56.287 -0.028 0.000 0.928 41 K CB -0.602 31.918 32.500 0.034 0.000 0.716 41 K HN 0.397 nan 8.250 nan 0.000 0.459 42 C N -0.400 118.958 119.300 0.095 0.000 2.388 42 C HA -0.139 4.321 4.460 0.000 0.000 0.277 42 C C 2.628 177.788 174.990 0.284 0.000 1.210 42 C CA 1.073 60.212 59.018 0.202 0.000 1.743 42 C CB -0.599 27.212 27.740 0.119 0.000 2.047 42 C HN 0.378 nan 8.230 nan 0.000 0.458 43 V N -1.258 118.703 119.914 0.079 0.000 2.492 43 V HA 0.069 4.189 4.120 0.000 0.000 0.241 43 V C 1.334 177.289 176.094 -0.233 0.000 1.041 43 V CA 1.287 63.609 62.300 0.038 0.000 1.057 43 V CB -0.351 31.486 31.823 0.023 0.000 0.711 43 V HN 0.431 nan 8.190 nan 0.000 0.468 44 M N 1.234 120.638 119.600 -0.325 0.000 2.963 44 M HA 0.506 4.986 4.480 0.000 0.000 0.350 44 M C 0.456 176.359 176.300 -0.661 0.000 1.253 44 M CA -0.657 54.375 55.300 -0.446 0.000 0.856 44 M CB 0.019 32.514 32.600 -0.176 0.000 1.356 44 M HN 0.190 nan 8.290 nan 0.000 0.510 45 G N 0.573 108.911 108.800 -0.770 0.000 2.406 45 G HA2 0.380 4.340 3.960 0.000 0.000 0.251 45 G HA3 0.380 4.340 3.960 0.000 0.000 0.251 45 G C -0.703 174.011 174.900 -0.311 0.000 1.271 45 G CA -0.132 44.744 45.100 -0.374 0.000 0.859 45 G HN 0.551 nan 8.290 nan 0.000 0.540 46 H N 0.818 120.019 119.070 0.218 0.000 2.731 46 H HA 0.496 5.052 4.556 0.000 0.000 0.368 46 H C -0.038 175.466 175.328 0.293 0.000 1.168 46 H CA -0.768 55.420 56.048 0.232 0.000 1.181 46 H CB 2.498 32.326 29.762 0.109 0.000 1.743 46 H HN 0.714 nan 8.280 nan 0.000 0.547 47 N N -0.175 118.812 118.700 0.480 0.000 2.853 47 N HA 0.171 4.911 4.740 0.000 0.000 0.258 47 N C -1.852 173.957 175.510 0.500 0.000 1.444 47 N CA -0.953 52.347 53.050 0.418 0.000 0.837 47 N CB 1.685 40.362 38.487 0.318 0.000 1.489 47 N HN 0.657 nan 8.380 nan 0.000 0.529 48 W N 1.162 122.580 121.300 0.197 0.000 2.499 48 W HA 0.686 5.346 4.660 0.000 0.000 0.320 48 W C -1.850 174.650 176.519 -0.032 0.000 1.010 48 W CA -0.481 56.917 57.345 0.089 0.000 1.267 48 W CB 1.110 30.564 29.460 -0.011 0.000 1.316 48 W HN 0.397 nan 8.180 nan 0.000 0.431 49 V N 7.367 126.939 119.914 -0.570 0.000 2.555 49 V HA 0.515 4.635 4.120 0.000 0.000 0.302 49 V C -0.880 174.511 176.094 -1.171 0.000 1.038 49 V CA -1.040 60.845 62.300 -0.691 0.000 0.887 49 V CB 1.433 32.859 31.823 -0.662 0.000 0.991 49 V HN 0.394 nan 8.190 nan 0.000 0.434 50 L N 4.813 125.585 121.223 -0.751 0.000 2.341 50 L HA 0.951 5.291 4.340 0.000 0.000 0.278 50 L C -0.073 176.687 176.870 -0.184 0.000 1.005 50 L CA 0.491 54.978 54.840 -0.588 0.000 0.818 50 L CB 1.827 43.517 42.059 -0.614 0.000 1.259 50 L HN 0.971 nan 8.230 nan 0.000 0.418 51 S N 0.905 116.632 115.700 0.045 0.000 2.661 51 S HA 0.623 5.093 4.470 0.000 0.000 0.268 51 S C -0.528 174.249 174.600 0.295 0.000 1.162 51 S CA -0.256 58.062 58.200 0.197 0.000 0.817 51 S CB 0.762 64.097 63.200 0.225 0.000 1.141 51 S HN 0.920 nan 8.310 nan 0.000 0.477 52 T N -0.859 113.822 114.554 0.211 0.000 2.918 52 T HA 0.588 4.938 4.350 0.000 0.000 0.302 52 T C 1.654 176.358 174.700 0.007 0.000 1.045 52 T CA -0.186 61.930 62.100 0.027 0.000 1.114 52 T CB 0.673 69.509 68.868 -0.054 0.000 0.965 52 T HN 1.465 nan 8.240 nan 0.000 0.540 53 A N 2.289 125.072 122.820 -0.063 0.000 1.986 53 A HA 0.069 4.389 4.320 0.000 0.000 0.220 53 A C 2.613 180.156 177.584 -0.069 0.000 1.171 53 A CA 1.872 53.873 52.037 -0.061 0.000 0.640 53 A CB -1.441 17.510 19.000 -0.082 0.000 0.811 53 A HN 1.273 nan 8.150 nan 0.000 0.451 54 A N -0.526 122.255 122.820 -0.065 0.000 1.969 54 A HA -0.122 4.198 4.320 0.000 0.000 0.218 54 A C 1.602 179.160 177.584 -0.043 0.000 1.169 54 A CA 1.653 53.657 52.037 -0.055 0.000 0.635 54 A CB -0.303 18.668 19.000 -0.049 0.000 0.810 54 A HN 0.461 nan 8.150 nan 0.000 0.445 55 D N -1.182 119.206 120.400 -0.020 0.000 2.350 55 D HA 0.035 4.675 4.640 0.000 0.000 0.213 55 D C 1.657 177.941 176.300 -0.027 0.000 1.031 55 D CA 0.364 54.362 54.000 -0.003 0.000 0.861 55 D CB -0.040 40.785 40.800 0.043 0.000 0.926 55 D HN 0.556 nan 8.370 nan 0.000 0.520 56 M N 0.608 120.153 119.600 -0.092 0.000 2.115 56 M HA -0.335 4.145 4.480 0.000 0.000 0.258 56 M C 2.170 178.280 176.300 -0.317 0.000 1.071 56 M CA 1.781 56.895 55.300 -0.311 0.000 1.100 56 M CB 0.060 32.366 32.600 -0.490 0.000 1.292 56 M HN -0.202 nan 8.290 nan 0.000 0.415 57 Q N 0.142 119.804 119.800 -0.229 0.000 2.133 57 Q HA -0.142 4.198 4.340 0.000 0.000 0.208 57 Q C 1.855 177.790 176.000 -0.109 0.000 0.991 57 Q CA 2.515 58.217 55.803 -0.168 0.000 0.867 57 Q CB -1.093 27.574 28.738 -0.119 0.000 0.911 57 Q HN 0.739 nan 8.270 nan 0.000 0.417 58 G N -0.994 107.763 108.800 -0.072 0.000 2.421 58 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 58 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 58 G C 1.460 176.353 174.900 -0.010 0.000 1.171 58 G CA 1.076 46.157 45.100 -0.032 0.000 0.775 58 G HN 0.318 nan 8.290 nan 0.000 0.543 59 V N 0.571 120.492 119.914 0.011 0.000 2.295 59 V HA -0.178 3.942 4.120 0.000 0.000 0.246 59 V C 3.038 179.172 176.094 0.068 0.000 1.049 59 V CA 1.538 63.884 62.300 0.076 0.000 1.024 59 V CB -0.594 31.349 31.823 0.200 0.000 0.648 59 V HN 0.237 nan 8.190 nan 0.000 0.447 60 V N -0.017 119.893 119.914 -0.008 0.000 2.287 60 V HA -0.291 3.829 4.120 0.000 0.000 0.248 60 V C 2.585 178.666 176.094 -0.022 0.000 1.053 60 V CA 2.701 64.990 62.300 -0.019 0.000 1.027 60 V CB -1.058 30.677 31.823 -0.147 0.000 0.646 60 V HN 0.619 nan 8.190 nan 0.000 0.447 61 T N -0.396 114.135 114.554 -0.038 0.000 2.674 61 T HA -0.188 4.162 4.350 0.000 0.000 0.265 61 T C 1.674 176.370 174.700 -0.008 0.000 1.039 61 T CA 1.733 63.815 62.100 -0.031 0.000 1.150 61 T CB -0.376 68.471 68.868 -0.035 0.000 0.864 61 T HN 0.495 nan 8.240 nan 0.000 0.427 62 D N 0.735 121.139 120.400 0.006 0.000 2.178 62 D HA -0.005 4.635 4.640 0.000 0.000 0.202 62 D C 2.359 178.679 176.300 0.035 0.000 0.974 62 D CA 1.023 55.033 54.000 0.016 0.000 0.841 62 D CB -0.645 40.166 40.800 0.018 0.000 0.953 62 D HN 0.471 nan 8.370 nan 0.000 0.478 63 G N 1.326 110.158 108.800 0.053 0.000 2.446 63 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 63 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 63 G C 1.569 176.556 174.900 0.145 0.000 1.168 63 G CA 0.742 45.898 45.100 0.094 0.000 0.771 63 G HN 0.216 nan 8.290 nan 0.000 0.551 64 M N 0.885 120.530 119.600 0.075 0.000 2.202 64 M HA -0.025 4.455 4.480 0.000 0.000 0.262 64 M C 2.596 178.956 176.300 0.100 0.000 1.063 64 M CA 1.802 57.133 55.300 0.053 0.000 1.097 64 M CB -0.073 32.486 32.600 -0.069 0.000 1.382 64 M HN 0.289 nan 8.290 nan 0.000 0.413 65 A N -0.991 121.859 122.820 0.051 0.000 2.016 65 A HA -0.038 4.282 4.320 0.000 0.000 0.217 65 A C 2.044 179.638 177.584 0.017 0.000 1.162 65 A CA 1.497 53.550 52.037 0.026 0.000 0.662 65 A CB -0.586 18.419 19.000 0.008 0.000 0.812 65 A HN 0.571 nan 8.150 nan 0.000 0.450 66 S N -0.793 114.919 115.700 0.021 0.000 2.399 66 S HA 0.296 4.766 4.470 0.000 0.000 0.231 66 S C 1.212 175.754 174.600 -0.097 0.000 1.022 66 S CA 0.925 59.109 58.200 -0.026 0.000 0.983 66 S CB -0.597 62.589 63.200 -0.023 0.000 0.803 66 S HN 1.771 nan 8.310 nan 0.000 0.480 67 G N 0.450 109.170 108.800 -0.134 0.000 2.730 67 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 67 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 67 G C 0.073 174.462 174.900 -0.851 0.000 1.343 67 G CA -0.262 44.633 45.100 -0.341 0.000 0.826 67 G HN 0.334 nan 8.290 nan 0.000 0.582 68 L N 0.313 120.960 121.223 -0.959 0.000 2.081 68 L HA -0.050 4.290 4.340 0.000 0.000 0.212 68 L C 2.486 179.099 176.870 -0.429 0.000 1.080 68 L CA 3.232 57.549 54.840 -0.871 0.000 0.754 68 L CB -0.464 41.393 42.059 -0.337 0.000 0.893 68 L HN 0.708 nan 8.230 nan 0.000 0.433 69 D N -1.079 119.156 120.400 -0.276 0.000 2.310 69 D HA -0.138 4.502 4.640 0.000 0.000 0.212 69 D C 1.244 177.461 176.300 -0.140 0.000 0.965 69 D CA 0.641 54.547 54.000 -0.155 0.000 0.879 69 D CB -0.292 40.447 40.800 -0.102 0.000 0.921 69 D HN 0.367 nan 8.370 nan 0.000 0.510 70 K N 0.594 120.877 120.400 -0.196 0.000 2.397 70 K HA 0.045 4.366 4.320 0.000 0.000 0.202 70 K C -0.304 176.219 176.600 -0.128 0.000 1.022 70 K CA -0.257 55.951 56.287 -0.132 0.000 1.141 70 K CB 0.424 32.855 32.500 -0.114 0.000 0.857 70 K HN -0.136 nan 8.250 nan 0.000 0.514 71 D N 0.094 120.396 120.400 -0.163 0.000 2.911 71 D HA -0.216 4.424 4.640 0.000 0.000 0.227 71 D C -0.922 175.396 176.300 0.030 0.000 1.164 71 D CA 0.568 54.536 54.000 -0.053 0.000 0.782 71 D CB -1.672 39.131 40.800 0.005 0.000 1.094 71 D HN 0.263 nan 8.370 nan 0.000 0.425 72 Y N -2.483 117.795 120.300 -0.037 0.000 3.168 72 Y HA -0.259 4.291 4.550 0.000 0.000 0.207 72 Y C 0.204 176.080 175.900 -0.040 0.000 1.280 72 Y CA 0.612 58.678 58.100 -0.058 0.000 1.235 72 Y CB -1.386 37.027 38.460 -0.079 0.000 1.370 72 Y HN 0.333 nan 8.280 nan 0.000 0.537 73 L N 0.268 121.511 121.223 0.034 0.000 2.464 73 L HA 0.319 4.659 4.340 0.000 0.000 0.266 73 L C 0.095 176.957 176.870 -0.014 0.000 0.965 73 L CA -1.113 53.722 54.840 -0.008 0.000 0.833 73 L CB 2.143 44.124 42.059 -0.130 0.000 1.296 73 L HN 0.068 nan 8.230 nan 0.000 0.405 74 K N 4.433 124.838 120.400 0.008 0.000 2.416 74 K HA 0.219 4.539 4.320 0.000 0.000 0.283 74 K C -2.295 174.310 176.600 0.009 0.000 1.037 74 K CA -1.146 55.146 56.287 0.009 0.000 0.995 74 K CB 0.780 33.291 32.500 0.019 0.000 0.938 74 K HN 0.167 nan 8.250 nan 0.000 0.475 75 P HA -0.086 nan 4.420 nan 0.000 0.262 75 P C -1.116 176.204 177.300 0.034 0.000 1.182 75 P CA 0.516 63.627 63.100 0.019 0.000 0.761 75 P CB 0.310 32.018 31.700 0.013 0.000 0.795 76 D N -0.039 120.393 120.400 0.054 0.000 2.701 76 D HA -0.197 4.443 4.640 0.000 0.000 0.235 76 D C -0.062 176.272 176.300 0.056 0.000 1.155 76 D CA 1.004 55.041 54.000 0.061 0.000 0.649 76 D CB -0.908 39.919 40.800 0.046 0.000 1.050 76 D HN 0.486 nan 8.370 nan 0.000 0.425 77 D N 0.457 120.894 120.400 0.060 0.000 2.382 77 D HA 0.046 4.686 4.640 0.000 0.000 0.259 77 D C 1.400 177.739 176.300 0.066 0.000 1.224 77 D CA 0.466 54.500 54.000 0.056 0.000 0.894 77 D CB 0.900 41.734 40.800 0.056 0.000 1.127 77 D HN 0.175 nan 8.370 nan 0.000 0.487 78 S N 4.269 120.003 115.700 0.055 0.000 2.423 78 S HA -0.156 4.314 4.470 0.000 0.000 0.231 78 S C 1.648 176.286 174.600 0.063 0.000 1.014 78 S CA 0.510 58.743 58.200 0.056 0.000 0.965 78 S CB -0.013 63.214 63.200 0.046 0.000 0.785 78 S HN 0.536 nan 8.310 nan 0.000 0.495 79 R N 0.763 121.301 120.500 0.064 0.000 2.189 79 R HA 0.127 4.467 4.340 0.000 0.000 0.223 79 R C -0.098 176.254 176.300 0.088 0.000 1.092 79 R CA 0.520 56.665 56.100 0.074 0.000 0.989 79 R CB -0.366 29.976 30.300 0.070 0.000 0.876 79 R HN 0.294 nan 8.270 nan 0.000 0.457 80 V N 2.143 122.109 119.914 0.087 0.000 2.405 80 V HA 0.034 4.154 4.120 0.000 0.000 0.264 80 V C 1.486 177.614 176.094 0.057 0.000 1.048 80 V CA 0.104 62.454 62.300 0.084 0.000 0.966 80 V CB 0.948 32.845 31.823 0.124 0.000 1.015 80 V HN 0.193 nan 8.190 nan 0.000 0.477 81 I N 3.473 124.045 120.570 0.004 0.000 2.252 81 I HA 0.082 4.252 4.170 0.000 0.000 0.245 81 I C 1.163 177.220 176.117 -0.100 0.000 1.102 81 I CA 1.482 62.754 61.300 -0.047 0.000 1.385 81 I CB 0.053 37.981 38.000 -0.119 0.000 1.064 81 I HN 0.738 nan 8.210 nan 0.000 0.414 82 A N -0.414 122.326 122.820 -0.133 0.000 2.586 82 A HA 0.707 5.027 4.320 0.000 0.000 0.290 82 A C -1.452 176.165 177.584 0.055 0.000 1.086 82 A CA -0.439 51.525 52.037 -0.123 0.000 0.665 82 A CB 1.135 19.915 19.000 -0.366 0.000 1.279 82 A HN 0.467 nan 8.150 nan 0.000 0.423 83 H N -1.929 117.201 119.070 0.099 0.000 3.043 83 H HA 0.655 5.211 4.556 0.000 0.000 0.317 83 H C -0.360 175.076 175.328 0.180 0.000 1.321 83 H CA -0.051 56.094 56.048 0.161 0.000 1.243 83 H CB 0.250 30.050 29.762 0.063 0.000 1.924 83 H HN 1.172 nan 8.280 nan 0.000 0.527 84 T N -0.576 114.246 114.554 0.446 0.000 2.891 84 T HA 0.569 4.919 4.350 0.000 0.000 0.294 84 T C 0.003 174.949 174.700 0.409 0.000 1.065 84 T CA -0.950 61.341 62.100 0.317 0.000 0.936 84 T CB 0.881 69.903 68.868 0.257 0.000 1.415 84 T HN 0.706 nan 8.240 nan 0.000 0.572 85 K N -0.512 120.050 120.400 0.270 0.000 2.210 85 K HA 0.602 4.922 4.320 0.000 0.000 0.236 85 K C -0.880 175.851 176.600 0.219 0.000 1.016 85 K CA -1.047 55.376 56.287 0.226 0.000 0.913 85 K CB 0.643 33.241 32.500 0.163 0.000 1.141 85 K HN 0.358 nan 8.250 nan 0.000 0.462 86 L N 2.816 124.155 121.223 0.192 0.000 2.315 86 L HA 0.278 4.618 4.340 0.000 0.000 0.283 86 L C -0.463 176.520 176.870 0.188 0.000 1.089 86 L CA 0.058 55.035 54.840 0.227 0.000 0.833 86 L CB -0.089 42.113 42.059 0.240 0.000 1.170 86 L HN 0.496 nan 8.230 nan 0.000 0.442 87 I N 1.780 122.477 120.570 0.210 0.000 2.648 87 I HA 0.895 5.065 4.170 0.000 0.000 0.304 87 I C 0.398 176.589 176.117 0.124 0.000 1.009 87 I CA -0.639 60.758 61.300 0.162 0.000 1.114 87 I CB 1.744 39.858 38.000 0.189 0.000 1.293 87 I HN 0.577 nan 8.210 nan 0.000 0.449 88 G N 1.906 110.703 108.800 -0.005 0.000 2.642 88 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 88 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 88 G C -0.608 174.011 174.900 -0.469 0.000 1.345 88 G CA -0.745 44.223 45.100 -0.220 0.000 1.043 88 G HN 0.783 nan 8.290 nan 0.000 0.528 89 S N -1.156 114.123 115.700 -0.703 0.000 2.558 89 S HA 0.353 4.823 4.470 0.000 0.000 0.293 89 S C 1.785 176.278 174.600 -0.177 0.000 1.292 89 S CA 1.404 59.265 58.200 -0.566 0.000 1.063 89 S CB -0.158 62.854 63.200 -0.314 0.000 0.831 89 S HN 2.327 nan 8.310 nan 0.000 0.499 90 G N 3.612 112.395 108.800 -0.028 0.000 2.353 90 G HA2 -0.274 3.687 3.960 0.000 0.000 0.258 90 G HA3 -0.274 3.687 3.960 0.000 0.000 0.258 90 G C 0.177 175.098 174.900 0.035 0.000 1.013 90 G CA 0.762 45.875 45.100 0.021 0.000 0.622 90 G HN 0.771 nan 8.290 nan 0.000 0.535 91 E N 0.108 120.325 120.200 0.029 0.000 2.605 91 E HA 0.556 4.906 4.350 0.000 0.000 0.255 91 E C 0.262 176.911 176.600 0.082 0.000 1.369 91 E CA 0.361 56.789 56.400 0.047 0.000 1.017 91 E CB 0.561 30.285 29.700 0.041 0.000 1.086 91 E HN 0.425 nan 8.360 nan 0.000 0.605 92 K N 0.221 120.664 120.400 0.071 0.000 2.587 92 K HA 0.318 4.638 4.320 0.000 0.000 0.276 92 K C -2.221 174.413 176.600 0.057 0.000 0.956 92 K CA -0.413 55.916 56.287 0.069 0.000 0.857 92 K CB 2.052 34.578 32.500 0.043 0.000 1.431 92 K HN 0.452 nan 8.250 nan 0.000 0.420 93 D N 0.149 120.580 120.400 0.051 0.000 2.653 93 D HA 0.550 5.190 4.640 0.000 0.000 0.258 93 D C -1.738 174.565 176.300 0.004 0.000 1.252 93 D CA -0.247 53.776 54.000 0.039 0.000 0.777 93 D CB 2.220 43.065 40.800 0.075 0.000 1.339 93 D HN 0.444 nan 8.370 nan 0.000 0.422 94 S N -0.161 115.531 115.700 -0.013 0.000 2.588 94 S HA 0.781 5.251 4.470 0.000 0.000 0.275 94 S C -1.737 172.837 174.600 -0.043 0.000 1.130 94 S CA -0.706 57.457 58.200 -0.061 0.000 0.855 94 S CB 1.949 65.098 63.200 -0.085 0.000 1.116 94 S HN 0.537 nan 8.310 nan 0.000 0.472 95 V N 1.853 121.725 119.914 -0.070 0.000 2.808 95 V HA 0.748 4.868 4.120 0.000 0.000 0.308 95 V C -1.281 174.829 176.094 0.026 0.000 1.099 95 V CA -0.015 62.277 62.300 -0.014 0.000 0.920 95 V CB 2.148 33.984 31.823 0.021 0.000 1.014 95 V HN 0.921 nan 8.190 nan 0.000 0.425 96 T N 7.577 122.169 114.554 0.063 0.000 2.841 96 T HA 0.809 5.159 4.350 0.000 0.000 0.283 96 T C -0.971 173.851 174.700 0.202 0.000 1.000 96 T CA -0.157 61.981 62.100 0.063 0.000 0.977 96 T CB 1.147 69.982 68.868 -0.055 0.000 0.979 96 T HN 0.763 nan 8.240 nan 0.000 0.446 97 F N -0.655 119.298 119.950 0.005 0.000 2.629 97 F HA 0.746 5.273 4.527 0.000 0.000 0.316 97 F C -0.984 174.836 175.800 0.034 0.000 1.081 97 F CA -1.828 56.186 58.000 0.022 0.000 0.954 97 F CB 0.409 39.437 39.000 0.047 0.000 1.337 97 F HN 0.229 nan 8.300 nan 0.000 0.474 98 D N 1.447 121.900 120.400 0.089 0.000 2.338 98 D HA 0.303 4.943 4.640 0.000 0.000 0.255 98 D C 1.228 177.525 176.300 -0.005 0.000 1.237 98 D CA 0.013 54.008 54.000 -0.008 0.000 0.883 98 D CB 1.570 42.395 40.800 0.041 0.000 1.087 98 D HN 0.485 nan 8.370 nan 0.000 0.485 99 V N 2.680 122.513 119.914 -0.136 0.000 2.363 99 V HA -0.348 3.772 4.120 0.000 0.000 0.254 99 V C 2.376 178.472 176.094 0.003 0.000 1.074 99 V CA 2.291 64.534 62.300 -0.095 0.000 1.069 99 V CB -0.769 30.997 31.823 -0.095 0.000 0.659 99 V HN 0.700 nan 8.190 nan 0.000 0.455 100 S N 0.323 116.030 115.700 0.012 0.000 2.387 100 S HA -0.324 4.146 4.470 0.000 0.000 0.230 100 S C 1.828 176.463 174.600 0.059 0.000 1.035 100 S CA 1.805 60.025 58.200 0.033 0.000 1.014 100 S CB -0.607 62.610 63.200 0.029 0.000 0.836 100 S HN 0.678 nan 8.310 nan 0.000 0.466 101 K N 0.787 121.237 120.400 0.084 0.000 2.360 101 K HA 0.077 4.397 4.320 0.000 0.000 0.201 101 K C 0.269 176.914 176.600 0.074 0.000 1.046 101 K CA 0.523 56.866 56.287 0.094 0.000 0.940 101 K CB -0.480 32.096 32.500 0.127 0.000 0.748 101 K HN 0.450 nan 8.250 nan 0.000 0.465 102 L N 2.017 123.265 121.223 0.041 0.000 2.334 102 L HA 0.179 4.519 4.340 0.000 0.000 0.277 102 L C -0.058 176.891 176.870 0.131 0.000 1.075 102 L CA -0.614 54.216 54.840 -0.017 0.000 0.804 102 L CB 1.084 43.059 42.059 -0.140 0.000 1.174 102 L HN 0.022 nan 8.230 nan 0.000 0.438 103 K N 2.208 122.778 120.400 0.282 0.000 2.450 103 K HA 0.375 4.695 4.320 0.000 0.000 0.257 103 K C -0.549 176.170 176.600 0.197 0.000 0.953 103 K CA -0.765 55.638 56.287 0.194 0.000 0.844 103 K CB 2.048 34.640 32.500 0.155 0.000 1.103 103 K HN 0.460 nan 8.250 nan 0.000 0.429 104 E N 1.762 122.040 120.200 0.130 0.000 2.604 104 E HA -0.077 4.273 4.350 0.000 0.000 0.267 104 E C 0.766 177.411 176.600 0.075 0.000 0.970 104 E CA 2.035 58.496 56.400 0.102 0.000 0.956 104 E CB 0.124 29.862 29.700 0.063 0.000 0.939 104 E HN 0.898 nan 8.360 nan 0.000 0.465 105 G N 3.364 112.199 108.800 0.057 0.000 2.345 105 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 105 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 105 G C 0.342 175.229 174.900 -0.021 0.000 1.058 105 G CA 0.268 45.379 45.100 0.019 0.000 0.632 105 G HN 0.658 nan 8.290 nan 0.000 0.508 106 E N 0.863 121.031 120.200 -0.054 0.000 2.342 106 E HA 0.581 4.931 4.350 0.000 0.000 0.257 106 E C 0.162 176.576 176.600 -0.309 0.000 1.150 106 E CA -0.361 55.914 56.400 -0.208 0.000 0.926 106 E CB 0.359 29.864 29.700 -0.325 0.000 1.074 106 E HN 0.449 nan 8.360 nan 0.000 0.449 107 Q N 1.497 121.073 119.800 -0.374 0.000 2.290 107 Q HA 0.288 4.628 4.340 0.000 0.000 0.259 107 Q C -1.487 174.254 176.000 -0.433 0.000 0.941 107 Q CA -0.388 55.248 55.803 -0.279 0.000 0.912 107 Q CB 1.170 29.816 28.738 -0.153 0.000 1.244 107 Q HN 0.398 nan 8.270 nan 0.000 0.441 108 Y N 1.486 121.799 120.300 0.022 0.000 2.429 108 Y HA 0.510 5.060 4.550 0.000 0.000 0.342 108 Y C -0.072 175.844 175.900 0.027 0.000 1.004 108 Y CA -0.819 57.300 58.100 0.031 0.000 1.075 108 Y CB 1.534 40.022 38.460 0.047 0.000 1.214 108 Y HN 0.415 nan 8.280 nan 0.000 0.455 109 M N 4.601 124.323 119.600 0.202 0.000 2.464 109 M HA 0.417 4.897 4.480 0.000 0.000 0.308 109 M C -1.280 175.098 176.300 0.130 0.000 1.127 109 M CA -0.732 54.631 55.300 0.106 0.000 0.913 109 M CB 1.959 34.615 32.600 0.094 0.000 1.689 109 M HN 0.638 nan 8.290 nan 0.000 0.445 110 F N 1.871 121.792 119.950 -0.047 0.000 2.522 110 F HA 0.966 5.493 4.527 0.000 0.000 0.324 110 F C -1.212 174.445 175.800 -0.238 0.000 1.077 110 F CA -1.269 56.391 58.000 -0.566 0.000 0.944 110 F CB 1.216 39.674 39.000 -0.903 0.000 1.175 110 F HN 0.548 nan 8.300 nan 0.000 0.468 111 F N 0.286 120.204 119.950 -0.054 0.000 2.858 111 F HA 0.557 5.084 4.527 0.000 0.000 0.319 111 F C -1.551 174.419 175.800 0.283 0.000 1.166 111 F CA -1.971 56.144 58.000 0.192 0.000 0.899 111 F CB 0.325 39.347 39.000 0.037 0.000 1.332 111 F HN 0.851 nan 8.300 nan 0.000 0.461 112 C N 1.417 121.042 119.300 0.541 0.000 2.341 112 C HA 0.674 5.134 4.460 0.000 0.000 0.338 112 C C 1.269 176.518 174.990 0.431 0.000 1.257 112 C CA 0.614 59.890 59.018 0.431 0.000 1.883 112 C CB 0.604 28.569 27.740 0.376 0.000 2.334 112 C HN 1.038 nan 8.230 nan 0.000 0.524 113 T N 2.012 116.767 114.554 0.336 0.000 3.186 113 T HA 0.207 4.557 4.350 0.000 0.000 0.257 113 T C -0.013 174.708 174.700 0.034 0.000 1.029 113 T CA -0.223 62.020 62.100 0.240 0.000 0.916 113 T CB -0.461 68.548 68.868 0.235 0.000 1.041 113 T HN 0.609 nan 8.240 nan 0.000 0.562 114 F N 3.414 123.272 119.950 -0.154 0.000 2.495 114 F HA 0.391 4.918 4.527 0.000 0.000 0.365 114 F C -2.338 173.035 175.800 -0.711 0.000 1.090 114 F CA -2.630 55.002 58.000 -0.612 0.000 1.235 114 F CB 0.611 39.212 39.000 -0.664 0.000 1.119 114 F HN -0.038 nan 8.300 nan 0.000 0.562 115 P HA 0.033 nan 4.420 nan 0.000 0.252 115 P C 0.494 177.663 177.300 -0.218 0.000 1.147 115 P CA 2.014 64.748 63.100 -0.611 0.000 0.779 115 P CB -0.063 31.189 31.700 -0.746 0.000 0.733 116 G N 2.671 111.428 108.800 -0.071 0.000 2.336 116 G HA2 -0.344 3.616 3.960 0.000 0.000 0.233 116 G HA3 -0.344 3.616 3.960 0.000 0.000 0.233 116 G C 1.154 176.178 174.900 0.206 0.000 1.053 116 G CA 0.322 45.466 45.100 0.074 0.000 0.625 116 G HN 0.639 nan 8.290 nan 0.000 0.511 117 H N 1.424 120.555 119.070 0.102 0.000 2.422 117 H HA -0.074 4.482 4.556 0.000 0.000 0.298 117 H C 2.950 178.308 175.328 0.051 0.000 1.098 117 H CA 1.554 57.653 56.048 0.085 0.000 1.315 117 H CB 0.041 29.893 29.762 0.150 0.000 1.382 117 H HN 0.662 nan 8.280 nan 0.000 0.523 118 S N 0.890 116.699 115.700 0.181 0.000 2.469 118 S HA -0.111 4.359 4.470 0.000 0.000 0.238 118 S C 2.321 176.943 174.600 0.037 0.000 0.998 118 S CA 0.549 58.813 58.200 0.107 0.000 0.957 118 S CB -0.201 63.002 63.200 0.004 0.000 0.764 118 S HN 0.472 nan 8.310 nan 0.000 0.514 119 A N 1.713 124.555 122.820 0.037 0.000 1.908 119 A HA 0.096 4.416 4.320 0.000 0.000 0.218 119 A C 2.241 179.828 177.584 0.005 0.000 1.181 119 A CA 1.596 53.638 52.037 0.009 0.000 0.627 119 A CB -0.523 18.486 19.000 0.016 0.000 0.818 119 A HN 0.580 nan 8.150 nan 0.000 0.445 120 L N -2.278 118.951 121.223 0.010 0.000 2.577 120 L HA 0.268 4.608 4.340 0.000 0.000 0.225 120 L C 0.616 177.491 176.870 0.009 0.000 1.053 120 L CA -0.046 54.790 54.840 -0.006 0.000 0.866 120 L CB 0.090 42.127 42.059 -0.037 0.000 1.132 120 L HN 0.263 nan 8.230 nan 0.000 0.486 121 M N 3.184 122.787 119.600 0.004 0.000 2.974 121 M HA 0.187 4.667 4.480 0.000 0.000 0.301 121 M C -0.631 175.861 176.300 0.320 0.000 1.409 121 M CA 0.259 55.577 55.300 0.028 0.000 1.515 121 M CB -0.045 32.355 32.600 -0.332 0.000 1.163 121 M HN -0.024 nan 8.290 nan 0.000 0.520 122 K N 1.282 121.843 120.400 0.269 0.000 2.587 122 K HA 0.862 5.182 4.320 0.000 0.000 0.276 122 K C -1.409 175.003 176.600 -0.314 0.000 0.956 122 K CA -0.614 55.704 56.287 0.052 0.000 0.857 122 K CB 1.694 34.210 32.500 0.026 0.000 1.431 122 K HN 0.479 nan 8.250 nan 0.000 0.420 123 G N 0.015 108.177 108.800 -1.064 0.000 2.645 123 G HA2 0.578 4.538 3.960 0.000 0.000 0.292 123 G HA3 0.578 4.538 3.960 0.000 0.000 0.292 123 G C -1.423 172.925 174.900 -0.920 0.000 1.415 123 G CA -0.475 43.964 45.100 -1.101 0.000 0.785 123 G HN 0.866 nan 8.290 nan 0.000 0.483 124 T N -1.620 112.765 114.554 -0.281 0.000 2.859 124 T HA 0.684 5.034 4.350 0.000 0.000 0.281 124 T C -0.475 174.377 174.700 0.253 0.000 1.005 124 T CA -0.620 61.474 62.100 -0.010 0.000 1.025 124 T CB 1.803 70.684 68.868 0.022 0.000 0.977 124 T HN 0.747 nan 8.240 nan 0.000 0.458 125 L N 2.499 123.900 121.223 0.296 0.000 2.325 125 L HA 0.641 4.981 4.340 0.000 0.000 0.281 125 L C -0.749 176.251 176.870 0.217 0.000 1.004 125 L CA -0.253 54.764 54.840 0.296 0.000 0.823 125 L CB 1.604 43.852 42.059 0.314 0.000 1.236 125 L HN 0.843 nan 8.230 nan 0.000 0.415 126 T N 5.729 120.364 114.554 0.135 0.000 2.829 126 T HA 0.357 4.707 4.350 0.000 0.000 0.280 126 T C -0.749 173.986 174.700 0.058 0.000 0.999 126 T CA -0.425 61.745 62.100 0.116 0.000 0.983 126 T CB 1.775 70.693 68.868 0.083 0.000 0.968 126 T HN 0.409 nan 8.240 nan 0.000 0.446 127 L N 5.317 126.590 121.223 0.084 0.000 2.288 127 L HA 0.469 4.809 4.340 0.000 0.000 0.283 127 L C 0.240 177.131 176.870 0.034 0.000 1.072 127 L CA -0.309 54.554 54.840 0.038 0.000 0.862 127 L CB -0.323 41.780 42.059 0.073 0.000 1.245 127 L HN 0.759 nan 8.230 nan 0.000 0.432 128 K N 0.000 120.409 120.400 0.014 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543