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 2gf6_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENIEYVFEDV VRIYDTDAQG IAHYAAYYRF FTNTIEKFIK EKVGIPYPIV DATA SEQUENCE NENLWFVIAE SHAIYHRPVK LGDKLTVLLN PKILSNKTIK FEFKVLKDGE DATA SEQUENCE LTTEGYVIQI AINPKIWKST EXPKEIXDKL SIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.679 176.600 0.132 0.000 1.382 2 E CA 0.000 56.449 56.400 0.081 0.000 0.976 2 E CB 0.000 29.744 29.700 0.073 0.000 0.812 3 N N 1.449 120.253 118.700 0.174 0.000 2.295 3 N HA 0.363 5.103 4.740 -0.001 0.000 0.221 3 N C 1.336 177.018 175.510 0.286 0.000 1.129 3 N CA 0.034 53.281 53.050 0.328 0.000 0.836 3 N CB 0.622 39.292 38.487 0.306 0.000 1.040 3 N HN 0.190 nan 8.380 nan 0.000 0.494 4 I N 1.256 121.915 120.570 0.149 0.000 2.454 4 I HA -0.218 3.951 4.170 -0.001 0.000 0.254 4 I C 2.095 178.270 176.117 0.097 0.000 1.156 4 I CA 1.135 62.502 61.300 0.113 0.000 1.433 4 I CB 0.145 38.185 38.000 0.067 0.000 1.082 4 I HN 0.301 nan 8.210 nan 0.000 0.432 5 E N 0.255 120.464 120.200 0.015 0.000 2.401 5 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 5 E C 0.876 177.483 176.600 0.011 0.000 1.023 5 E CA 1.294 57.660 56.400 -0.058 0.000 0.859 5 E CB -0.499 29.071 29.700 -0.217 0.000 0.780 5 E HN 0.612 nan 8.360 nan 0.000 0.523 6 Y N 0.345 120.776 120.300 0.218 0.000 2.458 6 Y HA 0.272 4.822 4.550 -0.000 0.000 0.256 6 Y C 0.438 176.426 175.900 0.146 0.000 1.159 6 Y CA -0.263 57.936 58.100 0.164 0.000 1.261 6 Y CB 1.086 39.612 38.460 0.109 0.000 1.119 6 Y HN -0.190 nan 8.280 nan 0.000 0.524 7 V N 0.801 120.879 119.914 0.274 0.000 2.531 7 V HA 0.336 4.456 4.120 -0.001 0.000 0.301 7 V C -1.268 174.969 176.094 0.237 0.000 1.034 7 V CA -1.091 61.344 62.300 0.225 0.000 0.865 7 V CB 2.052 33.971 31.823 0.160 0.000 0.995 7 V HN 0.011 nan 8.190 nan 0.000 0.424 8 F N 3.533 123.543 119.950 0.099 0.000 2.547 8 F HA 0.720 5.246 4.527 -0.001 0.000 0.316 8 F C -0.451 175.404 175.800 0.093 0.000 1.121 8 F CA -0.308 57.733 58.000 0.069 0.000 0.911 8 F CB 1.894 40.920 39.000 0.043 0.000 1.179 8 F HN 0.587 nan 8.300 nan 0.000 0.443 9 E N 4.193 123.839 120.200 -0.923 0.000 2.248 9 E HA 0.455 4.805 4.350 -0.001 0.000 0.267 9 E C -2.030 174.140 176.600 -0.717 0.000 0.877 9 E CA -0.582 55.490 56.400 -0.547 0.000 0.759 9 E CB 1.784 31.320 29.700 -0.273 0.000 1.182 9 E HN 0.725 nan 8.360 nan 0.000 0.418 10 D N 1.412 121.680 120.400 -0.221 0.000 2.671 10 D HA 0.295 4.935 4.640 -0.001 0.000 0.273 10 D C -1.617 174.779 176.300 0.161 0.000 1.264 10 D CA -0.395 53.542 54.000 -0.105 0.000 0.788 10 D CB 1.954 42.626 40.800 -0.214 0.000 1.324 10 D HN 0.191 nan 8.370 nan 0.000 0.424 11 V N 0.877 120.853 119.914 0.103 0.000 2.617 11 V HA 0.441 4.561 4.120 -0.001 0.000 0.298 11 V C 0.164 176.371 176.094 0.189 0.000 1.048 11 V CA -0.808 61.558 62.300 0.111 0.000 0.964 11 V CB 1.731 33.562 31.823 0.013 0.000 1.004 11 V HN 0.426 nan 8.190 nan 0.000 0.466 12 V N 5.854 125.828 119.914 0.100 0.000 2.508 12 V HA 0.344 4.463 4.120 -0.001 0.000 0.281 12 V C 0.438 176.462 176.094 -0.118 0.000 1.041 12 V CA -0.399 61.907 62.300 0.010 0.000 1.016 12 V CB 0.465 32.222 31.823 -0.109 0.000 0.984 12 V HN 0.797 nan 8.190 nan 0.000 0.478 13 R N 3.288 123.628 120.500 -0.266 0.000 2.810 13 R HA 0.464 4.804 4.340 -0.001 0.000 0.245 13 R C 1.044 177.054 176.300 -0.483 0.000 1.168 13 R CA -1.097 54.729 56.100 -0.457 0.000 1.096 13 R CB 0.605 30.387 30.300 -0.863 0.000 1.259 13 R HN 0.525 nan 8.270 nan 0.000 0.518 14 I N 1.171 121.490 120.570 -0.419 0.000 2.286 14 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 14 I C 1.567 177.613 176.117 -0.119 0.000 1.115 14 I CA 1.630 62.817 61.300 -0.189 0.000 1.392 14 I CB -0.305 37.653 38.000 -0.070 0.000 1.065 14 I HN 0.657 nan 8.210 nan 0.000 0.418 15 Y N -1.367 118.945 120.300 0.020 0.000 2.529 15 Y HA 0.265 4.815 4.550 -0.001 0.000 0.290 15 Y C 1.313 177.253 175.900 0.068 0.000 1.177 15 Y CA -0.271 57.868 58.100 0.065 0.000 1.305 15 Y CB -1.397 37.098 38.460 0.058 0.000 1.047 15 Y HN 0.145 nan 8.280 nan 0.000 0.522 16 D N 0.645 120.970 120.400 -0.126 0.000 2.349 16 D HA 0.028 4.668 4.640 -0.001 0.000 0.214 16 D C 0.482 176.336 176.300 -0.743 0.000 1.063 16 D CA 0.751 54.525 54.000 -0.376 0.000 0.847 16 D CB 0.375 41.026 40.800 -0.250 0.000 0.933 16 D HN 0.465 nan 8.370 nan 0.000 0.513 17 T N -0.653 113.729 114.554 -0.287 0.000 2.925 17 T HA 0.498 4.848 4.350 -0.001 0.000 0.285 17 T C -0.264 174.532 174.700 0.159 0.000 1.021 17 T CA -0.864 61.166 62.100 -0.117 0.000 1.042 17 T CB 2.683 71.506 68.868 -0.075 0.000 1.037 17 T HN -0.133 nan 8.240 nan 0.000 0.481 18 D N 0.633 121.135 120.400 0.170 0.000 2.650 18 D HA 0.565 5.205 4.640 -0.001 0.000 0.255 18 D C 1.244 177.589 176.300 0.074 0.000 1.135 18 D CA -0.681 53.412 54.000 0.155 0.000 1.099 18 D CB 0.446 41.343 40.800 0.161 0.000 1.273 18 D HN 0.619 nan 8.370 nan 0.000 0.628 19 A N -1.178 121.674 122.820 0.054 0.000 2.209 19 A HA -0.094 4.226 4.320 -0.001 0.000 0.212 19 A C 1.624 179.222 177.584 0.024 0.000 1.158 19 A CA 0.782 52.838 52.037 0.032 0.000 0.742 19 A CB -0.782 18.233 19.000 0.025 0.000 0.790 19 A HN 0.520 nan 8.150 nan 0.000 0.472 20 Q N -1.149 118.668 119.800 0.029 0.000 2.444 20 Q HA 0.179 4.519 4.340 -0.001 0.000 0.206 20 Q C 1.139 177.148 176.000 0.016 0.000 0.948 20 Q CA 0.312 56.128 55.803 0.021 0.000 0.946 20 Q CB -0.049 28.703 28.738 0.023 0.000 1.027 20 Q HN 0.828 nan 8.270 nan 0.000 0.513 21 G N 1.987 110.795 108.800 0.014 0.000 2.153 21 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.252 21 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.252 21 G C 0.190 175.083 174.900 -0.011 0.000 0.994 21 G CA 0.783 45.883 45.100 -0.001 0.000 0.698 21 G HN 0.507 nan 8.290 nan 0.000 0.521 22 I N -3.383 117.183 120.570 -0.007 0.000 3.002 22 I HA 0.898 5.068 4.170 -0.001 0.000 0.310 22 I C 0.457 176.544 176.117 -0.050 0.000 1.087 22 I CA -1.259 60.030 61.300 -0.018 0.000 1.017 22 I CB 1.854 39.863 38.000 0.016 0.000 1.226 22 I HN 0.461 nan 8.210 nan 0.000 0.443 23 A N 1.999 124.755 122.820 -0.107 0.000 2.498 23 A HA 0.378 4.697 4.320 -0.001 0.000 0.239 23 A C -0.271 177.272 177.584 -0.068 0.000 1.068 23 A CA 0.234 52.123 52.037 -0.246 0.000 0.766 23 A CB -0.503 18.226 19.000 -0.452 0.000 1.003 23 A HN 0.961 nan 8.150 nan 0.000 0.497 24 H N -0.859 118.224 119.070 0.021 0.000 2.570 24 H HA 0.436 4.992 4.556 -0.001 0.000 0.342 24 H C 0.602 176.067 175.328 0.229 0.000 1.245 24 H CA -0.632 55.482 56.048 0.109 0.000 1.318 24 H CB -0.120 29.696 29.762 0.091 0.000 1.694 24 H HN 0.569 nan 8.280 nan 0.000 0.592 25 Y N 0.682 121.181 120.300 0.331 0.000 2.139 25 Y HA -0.287 4.262 4.550 -0.001 0.000 0.282 25 Y C 2.431 178.560 175.900 0.382 0.000 1.179 25 Y CA 2.778 61.051 58.100 0.290 0.000 1.161 25 Y CB -0.669 37.858 38.460 0.111 0.000 0.970 25 Y HN 0.773 nan 8.280 nan 0.000 0.511 26 A N -0.360 122.743 122.820 0.472 0.000 2.067 26 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 26 A C 2.283 180.076 177.584 0.347 0.000 1.156 26 A CA 0.992 53.215 52.037 0.309 0.000 0.683 26 A CB -1.118 17.994 19.000 0.187 0.000 0.808 26 A HN 0.555 nan 8.150 nan 0.000 0.455 27 A N -1.134 121.930 122.820 0.407 0.000 1.969 27 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 27 A C 1.948 179.566 177.584 0.057 0.000 1.169 27 A CA 1.282 53.388 52.037 0.115 0.000 0.635 27 A CB -0.720 18.120 19.000 -0.267 0.000 0.810 27 A HN 0.562 nan 8.150 nan 0.000 0.445 28 Y N -2.159 118.203 120.300 0.103 0.000 2.293 28 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 28 Y C 2.233 177.979 175.900 -0.256 0.000 1.137 28 Y CA 1.539 59.669 58.100 0.050 0.000 1.202 28 Y CB -0.594 37.975 38.460 0.181 0.000 0.990 28 Y HN 0.537 nan 8.280 nan 0.000 0.537 29 Y N 1.119 121.140 120.300 -0.466 0.000 2.293 29 Y HA -0.203 4.346 4.550 -0.001 0.000 0.291 29 Y C 2.651 178.060 175.900 -0.818 0.000 1.137 29 Y CA 1.543 58.901 58.100 -1.238 0.000 1.202 29 Y CB -0.297 37.786 38.460 -0.629 0.000 0.990 29 Y HN 0.013 nan 8.280 nan 0.000 0.537 30 R N -0.731 119.542 120.500 -0.378 0.000 2.073 30 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 30 R C 1.935 177.977 176.300 -0.430 0.000 1.134 30 R CA 2.014 57.892 56.100 -0.370 0.000 0.952 30 R CB -0.811 29.421 30.300 -0.115 0.000 0.850 30 R HN 0.325 nan 8.270 nan 0.000 0.433 31 F N 0.797 120.555 119.950 -0.321 0.000 2.095 31 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 31 F C 2.128 177.757 175.800 -0.285 0.000 1.104 31 F CA 2.029 59.912 58.000 -0.195 0.000 1.232 31 F CB -0.669 38.301 39.000 -0.050 0.000 0.987 31 F HN 0.189 nan 8.300 nan 0.000 0.475 32 F N -1.007 118.824 119.950 -0.199 0.000 2.367 32 F HA 0.029 4.556 4.527 -0.001 0.000 0.298 32 F C 2.023 177.572 175.800 -0.417 0.000 1.094 32 F CA 1.194 58.949 58.000 -0.408 0.000 1.409 32 F CB -2.058 36.437 39.000 -0.842 0.000 1.064 32 F HN -0.226 nan 8.300 nan 0.000 0.528 33 T N 1.050 115.273 114.554 -0.552 0.000 2.777 33 T HA -0.151 4.198 4.350 -0.001 0.000 0.266 33 T C 1.612 176.062 174.700 -0.418 0.000 1.040 33 T CA 1.667 63.488 62.100 -0.465 0.000 1.141 33 T CB -0.392 67.987 68.868 -0.816 0.000 0.868 33 T HN 0.257 nan 8.240 nan 0.000 0.444 34 N N 0.844 119.194 118.700 -0.583 0.000 2.166 34 N HA -0.054 4.686 4.740 -0.001 0.000 0.186 34 N C 2.020 177.040 175.510 -0.817 0.000 1.019 34 N CA 1.203 53.776 53.050 -0.796 0.000 0.856 34 N CB -0.683 37.023 38.487 -1.303 0.000 0.993 34 N HN 0.360 nan 8.380 nan 0.000 0.426 35 T N 1.084 115.255 114.554 -0.639 0.000 2.812 35 T HA 0.082 4.431 4.350 -0.001 0.000 0.264 35 T C 2.055 176.620 174.700 -0.225 0.000 1.042 35 T CA 0.620 62.543 62.100 -0.295 0.000 1.140 35 T CB -0.087 68.757 68.868 -0.041 0.000 0.870 35 T HN 0.169 nan 8.240 nan 0.000 0.445 36 I N 0.880 121.227 120.570 -0.372 0.000 2.353 36 I HA -0.086 4.083 4.170 -0.001 0.000 0.248 36 I C 2.718 178.414 176.117 -0.702 0.000 1.119 36 I CA 1.130 62.056 61.300 -0.623 0.000 1.417 36 I CB -0.313 37.037 38.000 -1.083 0.000 1.078 36 I HN 0.304 nan 8.210 nan 0.000 0.421 37 E N 1.600 121.419 120.200 -0.635 0.000 2.077 37 E HA -0.284 4.065 4.350 -0.001 0.000 0.193 37 E C 2.222 178.693 176.600 -0.215 0.000 0.989 37 E CA 1.328 57.493 56.400 -0.391 0.000 0.800 37 E CB 0.086 29.706 29.700 -0.133 0.000 0.746 37 E HN 0.309 nan 8.360 nan 0.000 0.452 38 K N -0.210 120.083 120.400 -0.177 0.000 2.025 38 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 38 K C 2.072 178.635 176.600 -0.061 0.000 1.049 38 K CA 1.354 57.593 56.287 -0.079 0.000 0.933 38 K CB -0.364 32.134 32.500 -0.003 0.000 0.714 38 K HN 0.121 nan 8.250 nan 0.000 0.438 39 F N 2.079 121.929 119.950 -0.167 0.000 2.043 39 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 39 F C 1.812 177.533 175.800 -0.131 0.000 1.118 39 F CA 1.614 59.520 58.000 -0.157 0.000 1.202 39 F CB -0.342 38.588 39.000 -0.117 0.000 0.965 39 F HN -0.006 nan 8.300 nan 0.000 0.482 40 I N 0.691 121.087 120.570 -0.290 0.000 2.226 40 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 40 I C 2.442 178.409 176.117 -0.250 0.000 1.100 40 I CA 1.647 62.764 61.300 -0.306 0.000 1.374 40 I CB -1.444 36.495 38.000 -0.102 0.000 1.057 40 I HN 0.298 nan 8.210 nan 0.000 0.413 41 K N 1.172 121.467 120.400 -0.174 0.000 2.009 41 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 41 K C 1.978 178.486 176.600 -0.153 0.000 1.049 41 K CA 1.746 57.961 56.287 -0.121 0.000 0.929 41 K CB 0.040 32.491 32.500 -0.081 0.000 0.714 41 K HN 0.353 nan 8.250 nan 0.000 0.440 42 E N -0.160 119.924 120.200 -0.192 0.000 2.112 42 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 42 E C 1.986 178.439 176.600 -0.245 0.000 0.979 42 E CA 0.816 57.107 56.400 -0.181 0.000 0.814 42 E CB 0.092 29.705 29.700 -0.145 0.000 0.762 42 E HN 0.091 nan 8.360 nan 0.000 0.460 43 K N 0.775 120.919 120.400 -0.428 0.000 2.067 43 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 43 K C 1.806 178.231 176.600 -0.291 0.000 1.048 43 K CA 0.934 56.949 56.287 -0.453 0.000 0.954 43 K CB 0.082 32.026 32.500 -0.928 0.000 0.737 43 K HN -0.040 nan 8.250 nan 0.000 0.444 44 V N -1.449 118.295 119.914 -0.282 0.000 2.795 44 V HA 0.265 4.384 4.120 -0.001 0.000 0.243 44 V C 1.253 177.291 176.094 -0.093 0.000 1.069 44 V CA 0.693 62.906 62.300 -0.146 0.000 1.089 44 V CB -0.048 31.715 31.823 -0.100 0.000 0.756 44 V HN 0.489 nan 8.190 nan 0.000 0.471 45 G N 1.529 110.269 108.800 -0.100 0.000 2.132 45 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.228 45 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.228 45 G C -0.004 174.876 174.900 -0.034 0.000 1.000 45 G CA 0.323 45.386 45.100 -0.062 0.000 0.693 45 G HN 0.770 nan 8.290 nan 0.000 0.515 46 I N -3.034 117.521 120.570 -0.026 0.000 3.002 46 I HA 0.867 5.036 4.170 -0.001 0.000 0.310 46 I C -2.594 173.536 176.117 0.022 0.000 1.087 46 I CA -3.288 58.016 61.300 0.006 0.000 1.017 46 I CB 1.922 39.939 38.000 0.028 0.000 1.226 46 I HN -0.115 nan 8.210 nan 0.000 0.443 47 P HA 0.298 nan 4.420 nan 0.000 0.276 47 P C -1.783 175.583 177.300 0.110 0.000 1.244 47 P CA 0.056 63.184 63.100 0.047 0.000 0.801 47 P CB 0.355 32.062 31.700 0.012 0.000 1.006 48 Y N 2.082 122.347 120.300 -0.059 0.000 2.504 48 Y HA 0.495 5.044 4.550 -0.001 0.000 0.344 48 Y C -2.214 173.626 175.900 -0.099 0.000 1.023 48 Y CA -2.230 55.835 58.100 -0.059 0.000 1.020 48 Y CB 1.899 40.329 38.460 -0.050 0.000 1.282 48 Y HN 0.257 nan 8.280 nan 0.000 0.454 49 P HA 0.247 nan 4.420 nan 0.000 0.261 49 P C -0.412 176.652 177.300 -0.393 0.000 1.268 49 P CA 0.631 63.186 63.100 -0.909 0.000 0.833 49 P CB 0.800 31.856 31.700 -1.074 0.000 1.231 50 I N 0.577 120.913 120.570 -0.390 0.000 2.297 50 I HA 0.086 4.256 4.170 -0.001 0.000 0.291 50 I C 1.456 177.508 176.117 -0.109 0.000 1.033 50 I CA -0.532 60.520 61.300 -0.413 0.000 1.253 50 I CB 2.094 39.726 38.000 -0.612 0.000 1.396 50 I HN -0.294 nan 8.210 nan 0.000 0.476 51 V N 5.985 125.932 119.914 0.055 0.000 2.436 51 V HA 0.015 4.134 4.120 -0.001 0.000 0.240 51 V C 0.386 176.546 176.094 0.110 0.000 1.040 51 V CA 1.199 63.554 62.300 0.092 0.000 1.052 51 V CB -0.449 31.447 31.823 0.122 0.000 0.707 51 V HN 0.980 nan 8.190 nan 0.000 0.469 52 N N -1.228 117.587 118.700 0.192 0.000 3.364 52 N HA 0.086 4.826 4.740 -0.001 0.000 0.294 52 N C 0.503 176.181 175.510 0.280 0.000 1.562 52 N CA -0.096 53.061 53.050 0.179 0.000 0.862 52 N CB 0.321 38.872 38.487 0.107 0.000 1.691 52 N HN 0.140 nan 8.380 nan 0.000 0.572 53 E N -1.070 119.241 120.200 0.186 0.000 2.268 53 E HA -0.108 4.242 4.350 -0.001 0.000 0.195 53 E C -0.023 176.584 176.600 0.012 0.000 0.995 53 E CA 1.215 57.708 56.400 0.155 0.000 0.836 53 E CB -0.347 29.410 29.700 0.094 0.000 0.763 53 E HN 0.456 nan 8.360 nan 0.000 0.491 54 N N 0.095 118.801 118.700 0.011 0.000 2.205 54 N HA 0.182 4.922 4.740 -0.001 0.000 0.201 54 N C -0.952 174.521 175.510 -0.062 0.000 1.128 54 N CA 0.051 53.067 53.050 -0.057 0.000 0.867 54 N CB 1.016 39.490 38.487 -0.021 0.000 0.996 54 N HN 0.158 nan 8.380 nan 0.000 0.503 55 L N 0.188 121.432 121.223 0.035 0.000 2.580 55 L HA 0.462 4.802 4.340 -0.001 0.000 0.266 55 L C -2.104 174.983 176.870 0.362 0.000 0.955 55 L CA -0.508 54.391 54.840 0.098 0.000 0.886 55 L CB 0.946 43.061 42.059 0.093 0.000 1.263 55 L HN -0.146 nan 8.230 nan 0.000 0.406 56 W N 3.827 125.087 121.300 -0.066 0.000 2.902 56 W HA 0.590 5.249 4.660 -0.001 0.000 0.346 56 W C -1.071 175.406 176.519 -0.071 0.000 1.139 56 W CA -1.202 56.100 57.345 -0.071 0.000 1.139 56 W CB 1.570 30.973 29.460 -0.095 0.000 1.439 56 W HN 0.241 nan 8.180 nan 0.000 0.558 57 F N 2.064 122.115 119.950 0.168 0.000 2.427 57 F HA 0.522 5.048 4.527 -0.001 0.000 0.346 57 F C 0.424 176.286 175.800 0.102 0.000 1.120 57 F CA -0.864 57.212 58.000 0.126 0.000 1.033 57 F CB 1.079 40.181 39.000 0.170 0.000 1.126 57 F HN 0.030 nan 8.300 nan 0.000 0.462 58 V N 2.139 122.131 119.914 0.130 0.000 2.960 58 V HA 0.635 4.755 4.120 -0.001 0.000 0.315 58 V C -0.398 175.814 176.094 0.197 0.000 1.087 58 V CA -1.120 61.282 62.300 0.170 0.000 0.982 58 V CB 2.022 33.968 31.823 0.206 0.000 1.039 58 V HN 0.565 nan 8.190 nan 0.000 0.437 59 I N 3.002 123.708 120.570 0.226 0.000 2.352 59 I HA 0.525 4.695 4.170 -0.001 0.000 0.290 59 I C 1.229 177.472 176.117 0.210 0.000 1.036 59 I CA 0.384 61.830 61.300 0.243 0.000 1.336 59 I CB 1.711 39.876 38.000 0.275 0.000 1.407 59 I HN 0.914 nan 8.210 nan 0.000 0.497 60 A N 5.363 128.300 122.820 0.195 0.000 2.169 60 A HA 0.211 4.530 4.320 -0.001 0.000 0.210 60 A C 0.613 178.296 177.584 0.165 0.000 1.168 60 A CA 0.461 52.597 52.037 0.165 0.000 0.813 60 A CB 0.151 19.234 19.000 0.138 0.000 0.861 60 A HN 0.745 nan 8.150 nan 0.000 0.481 61 E N -0.504 119.811 120.200 0.192 0.000 2.380 61 E HA 0.462 4.811 4.350 -0.001 0.000 0.281 61 E C -1.459 175.252 176.600 0.185 0.000 0.999 61 E CA -0.152 56.364 56.400 0.192 0.000 0.800 61 E CB 1.456 31.290 29.700 0.223 0.000 1.228 61 E HN 0.261 nan 8.360 nan 0.000 0.436 62 S N 2.916 118.678 115.700 0.105 0.000 2.556 62 S HA 0.559 5.029 4.470 -0.001 0.000 0.271 62 S C -1.398 173.125 174.600 -0.128 0.000 1.135 62 S CA -0.763 57.429 58.200 -0.014 0.000 0.858 62 S CB 1.774 65.042 63.200 0.114 0.000 1.114 62 S HN 0.593 nan 8.310 nan 0.000 0.468 63 H N 0.415 119.167 119.070 -0.530 0.000 3.038 63 H HA 0.673 5.228 4.556 -0.001 0.000 0.362 63 H C -1.643 173.417 175.328 -0.447 0.000 1.167 63 H CA -0.437 55.291 56.048 -0.532 0.000 1.197 63 H CB 1.894 31.097 29.762 -0.933 0.000 1.840 63 H HN 1.205 nan 8.280 nan 0.000 0.540 64 A N 5.110 127.391 122.820 -0.898 0.000 2.547 64 A HA 0.544 4.863 4.320 -0.001 0.000 0.297 64 A C -1.556 175.336 177.584 -1.153 0.000 1.056 64 A CA -0.608 50.873 52.037 -0.925 0.000 0.688 64 A CB 1.403 19.955 19.000 -0.747 0.000 1.282 64 A HN 0.525 nan 8.150 nan 0.000 0.400 65 I N 1.947 121.899 120.570 -1.031 0.000 2.410 65 I HA 0.312 4.481 4.170 -0.001 0.000 0.286 65 I C -1.453 174.114 176.117 -0.917 0.000 1.009 65 I CA -0.405 60.402 61.300 -0.821 0.000 1.111 65 I CB 1.494 39.137 38.000 -0.595 0.000 1.262 65 I HN 0.653 nan 8.210 nan 0.000 0.443 66 Y N 5.117 125.174 120.300 -0.405 0.000 2.595 66 Y HA 0.290 4.840 4.550 -0.001 0.000 0.336 66 Y C 1.350 177.122 175.900 -0.213 0.000 0.996 66 Y CA -0.616 57.300 58.100 -0.306 0.000 1.260 66 Y CB 0.043 38.365 38.460 -0.231 0.000 1.108 66 Y HN 0.513 nan 8.280 nan 0.000 0.509 67 H N 2.006 121.105 119.070 0.049 0.000 2.403 67 H HA 0.197 4.753 4.556 -0.001 0.000 0.298 67 H C 0.332 175.696 175.328 0.060 0.000 1.059 67 H CA 0.874 56.946 56.048 0.040 0.000 1.363 67 H CB 0.533 30.305 29.762 0.016 0.000 1.410 67 H HN 0.446 nan 8.280 nan 0.000 0.528 68 R N 0.439 121.064 120.500 0.208 0.000 2.771 68 R HA 0.336 4.675 4.340 -0.001 0.000 0.274 68 R C -2.682 173.704 176.300 0.143 0.000 0.987 68 R CA -1.830 54.357 56.100 0.145 0.000 0.908 68 R CB 2.123 32.495 30.300 0.120 0.000 1.213 68 R HN 0.029 nan 8.270 nan 0.000 0.468 69 P HA 0.165 nan 4.420 nan 0.000 0.281 69 P C -0.678 176.673 177.300 0.085 0.000 1.249 69 P CA -0.520 62.642 63.100 0.104 0.000 0.810 69 P CB 1.329 33.067 31.700 0.063 0.000 1.008 70 V N -0.661 119.297 119.914 0.074 0.000 2.513 70 V HA 0.609 4.729 4.120 -0.001 0.000 0.299 70 V C -0.185 175.879 176.094 -0.050 0.000 1.035 70 V CA -0.801 61.494 62.300 -0.008 0.000 0.889 70 V CB 1.719 33.498 31.823 -0.073 0.000 0.988 70 V HN 0.386 nan 8.190 nan 0.000 0.440 71 K N 2.684 123.053 120.400 -0.052 0.000 2.211 71 K HA 0.618 4.937 4.320 -0.001 0.000 0.237 71 K C -0.751 175.804 176.600 -0.075 0.000 1.002 71 K CA -1.183 55.072 56.287 -0.054 0.000 0.885 71 K CB 1.985 34.467 32.500 -0.030 0.000 1.136 71 K HN 0.755 nan 8.250 nan 0.000 0.448 72 L N 1.177 122.356 121.223 -0.074 0.000 2.578 72 L HA 0.023 4.362 4.340 -0.001 0.000 0.279 72 L C 0.979 177.810 176.870 -0.065 0.000 1.227 72 L CA 2.082 56.872 54.840 -0.083 0.000 0.900 72 L CB -0.215 41.801 42.059 -0.072 0.000 1.144 72 L HN 0.948 nan 8.230 nan 0.000 0.496 73 G N 2.356 111.116 108.800 -0.067 0.000 2.199 73 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 73 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 73 G C 0.139 175.018 174.900 -0.034 0.000 0.982 73 G CA 0.174 45.247 45.100 -0.046 0.000 0.632 73 G HN 0.707 nan 8.290 nan 0.000 0.529 74 D N 0.901 121.277 120.400 -0.041 0.000 2.425 74 D HA 0.322 4.961 4.640 -0.001 0.000 0.247 74 D C 0.655 176.945 176.300 -0.016 0.000 1.147 74 D CA 0.285 54.265 54.000 -0.034 0.000 0.879 74 D CB 1.017 41.785 40.800 -0.053 0.000 1.179 74 D HN 0.405 nan 8.370 nan 0.000 0.456 75 K N 3.460 123.856 120.400 -0.006 0.000 2.338 75 K HA 0.215 4.535 4.320 -0.001 0.000 0.290 75 K C -0.461 176.147 176.600 0.014 0.000 1.069 75 K CA -0.352 55.941 56.287 0.011 0.000 0.941 75 K CB 0.207 32.706 32.500 -0.002 0.000 1.023 75 K HN 0.358 nan 8.250 nan 0.000 0.477 76 L N 3.514 124.766 121.223 0.048 0.000 2.325 76 L HA 0.360 4.700 4.340 -0.001 0.000 0.279 76 L C 0.009 176.937 176.870 0.096 0.000 1.054 76 L CA -0.845 54.017 54.840 0.037 0.000 0.804 76 L CB 1.865 43.858 42.059 -0.110 0.000 1.200 76 L HN 0.604 nan 8.230 nan 0.000 0.436 77 T N 1.925 116.531 114.554 0.087 0.000 2.779 77 T HA 0.489 4.839 4.350 -0.001 0.000 0.280 77 T C -0.206 174.602 174.700 0.179 0.000 0.987 77 T CA -0.428 61.736 62.100 0.107 0.000 0.966 77 T CB 1.924 70.835 68.868 0.073 0.000 0.933 77 T HN 0.202 nan 8.240 nan 0.000 0.442 78 V N 4.946 125.015 119.914 0.257 0.000 2.435 78 V HA 0.494 4.614 4.120 -0.001 0.000 0.290 78 V C -0.258 175.996 176.094 0.266 0.000 1.030 78 V CA -0.881 61.602 62.300 0.304 0.000 0.881 78 V CB 1.366 33.426 31.823 0.395 0.000 0.983 78 V HN 0.720 nan 8.190 nan 0.000 0.445 79 L N 5.382 126.751 121.223 0.244 0.000 2.313 79 L HA 0.592 4.931 4.340 -0.001 0.000 0.283 79 L C -0.775 176.225 176.870 0.217 0.000 1.013 79 L CA -0.617 54.345 54.840 0.202 0.000 0.816 79 L CB 1.742 43.883 42.059 0.136 0.000 1.236 79 L HN 0.435 nan 8.230 nan 0.000 0.419 80 L N 4.066 125.414 121.223 0.208 0.000 2.307 80 L HA 0.427 4.767 4.340 -0.001 0.000 0.284 80 L C -0.327 176.588 176.870 0.076 0.000 1.023 80 L CA 0.101 55.052 54.840 0.184 0.000 0.810 80 L CB 1.506 43.669 42.059 0.172 0.000 1.231 80 L HN 0.589 nan 8.230 nan 0.000 0.423 81 N N 5.543 124.259 118.700 0.027 0.000 2.682 81 N HA 0.444 5.184 4.740 -0.001 0.000 0.252 81 N C -2.734 172.726 175.510 -0.084 0.000 1.081 81 N CA -1.546 51.455 53.050 -0.082 0.000 0.844 81 N CB 1.570 39.997 38.487 -0.100 0.000 1.167 81 N HN 0.322 nan 8.380 nan 0.000 0.523 82 P HA 0.219 nan 4.420 nan 0.000 0.280 82 P C -1.275 175.905 177.300 -0.200 0.000 1.244 82 P CA -0.244 62.699 63.100 -0.261 0.000 0.784 82 P CB 0.863 32.341 31.700 -0.370 0.000 0.913 83 K N 3.278 123.531 120.400 -0.245 0.000 2.413 83 K HA 0.398 4.717 4.320 -0.001 0.000 0.257 83 K C -0.597 175.892 176.600 -0.185 0.000 0.946 83 K CA -0.862 55.322 56.287 -0.171 0.000 0.823 83 K CB 1.637 34.043 32.500 -0.157 0.000 1.109 83 K HN 0.296 nan 8.250 nan 0.000 0.427 84 I N 4.274 124.774 120.570 -0.118 0.000 2.329 84 I HA 0.013 4.182 4.170 -0.001 0.000 0.295 84 I C 1.541 177.611 176.117 -0.078 0.000 1.109 84 I CA 0.177 61.421 61.300 -0.094 0.000 1.297 84 I CB 0.037 38.014 38.000 -0.038 0.000 1.433 84 I HN 0.505 nan 8.210 nan 0.000 0.509 85 L N 3.822 124.993 121.223 -0.087 0.000 2.179 85 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 85 L C 1.000 177.844 176.870 -0.044 0.000 1.096 85 L CA 0.631 55.430 54.840 -0.069 0.000 0.779 85 L CB -0.464 41.550 42.059 -0.076 0.000 0.922 85 L HN 0.804 nan 8.230 nan 0.000 0.443 86 S N -1.860 113.821 115.700 -0.032 0.000 2.724 86 S HA 0.138 4.608 4.470 -0.001 0.000 0.278 86 S C 0.008 174.603 174.600 -0.008 0.000 1.190 86 S CA -0.387 57.802 58.200 -0.018 0.000 0.860 86 S CB 0.719 63.911 63.200 -0.014 0.000 1.206 86 S HN 0.156 nan 8.310 nan 0.000 0.507 87 N N 0.239 118.938 118.700 -0.002 0.000 2.571 87 N HA 0.087 4.827 4.740 -0.001 0.000 0.189 87 N C 0.541 176.057 175.510 0.011 0.000 1.154 87 N CA 0.356 53.409 53.050 0.006 0.000 0.907 87 N CB -0.382 38.108 38.487 0.005 0.000 0.977 87 N HN 0.635 nan 8.380 nan 0.000 0.449 88 K N -1.434 118.971 120.400 0.008 0.000 2.464 88 K HA 0.182 4.502 4.320 -0.001 0.000 0.206 88 K C -0.417 176.198 176.600 0.024 0.000 1.186 88 K CA 0.243 56.538 56.287 0.013 0.000 0.990 88 K CB 0.992 33.494 32.500 0.003 0.000 1.003 88 K HN 0.045 nan 8.250 nan 0.000 0.562 89 T N 1.343 115.904 114.554 0.012 0.000 2.886 89 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 89 T C -0.752 173.929 174.700 -0.031 0.000 1.012 89 T CA -0.528 61.578 62.100 0.010 0.000 0.982 89 T CB 1.957 70.824 68.868 -0.002 0.000 1.018 89 T HN -0.040 nan 8.240 nan 0.000 0.451 90 I N 2.153 122.693 120.570 -0.050 0.000 2.499 90 I HA 0.436 4.606 4.170 -0.001 0.000 0.288 90 I C -0.227 175.738 176.117 -0.252 0.000 1.048 90 I CA -0.925 60.231 61.300 -0.240 0.000 1.062 90 I CB 2.366 40.083 38.000 -0.471 0.000 1.238 90 I HN 0.339 nan 8.210 nan 0.000 0.426 91 K N 6.151 126.383 120.400 -0.281 0.000 2.253 91 K HA 0.444 4.764 4.320 -0.001 0.000 0.277 91 K C -1.404 175.033 176.600 -0.273 0.000 1.053 91 K CA -0.404 55.775 56.287 -0.180 0.000 0.892 91 K CB 0.578 32.955 32.500 -0.205 0.000 1.102 91 K HN 0.346 nan 8.250 nan 0.000 0.469 92 F N 3.862 123.846 119.950 0.056 0.000 2.335 92 F HA 0.206 4.733 4.527 -0.001 0.000 0.365 92 F C 0.449 176.306 175.800 0.094 0.000 1.122 92 F CA -0.504 57.520 58.000 0.040 0.000 1.151 92 F CB 0.844 39.876 39.000 0.053 0.000 1.282 92 F HN 0.423 nan 8.300 nan 0.000 0.513 93 E N 3.820 124.107 120.200 0.144 0.000 2.343 93 E HA 0.440 4.789 4.350 -0.001 0.000 0.269 93 E C -0.850 175.839 176.600 0.148 0.000 1.047 93 E CA -0.410 56.023 56.400 0.056 0.000 0.874 93 E CB 1.168 30.845 29.700 -0.038 0.000 1.033 93 E HN 0.452 nan 8.360 nan 0.000 0.409 94 F N -0.979 119.005 119.950 0.056 0.000 2.626 94 F HA 0.634 5.161 4.527 0.000 0.000 0.311 94 F C -0.963 174.874 175.800 0.063 0.000 1.088 94 F CA -1.245 56.794 58.000 0.065 0.000 0.949 94 F CB 1.339 40.388 39.000 0.083 0.000 1.322 94 F HN 0.058 nan 8.300 nan 0.000 0.461 95 K N 1.873 122.458 120.400 0.309 0.000 2.422 95 K HA 0.749 5.068 4.320 -0.001 0.000 0.251 95 K C -1.773 175.017 176.600 0.317 0.000 0.933 95 K CA -1.149 55.275 56.287 0.228 0.000 0.798 95 K CB 3.138 35.706 32.500 0.114 0.000 1.238 95 K HN 0.567 nan 8.250 nan 0.000 0.428 96 V N 3.774 123.861 119.914 0.289 0.000 2.495 96 V HA 0.500 4.620 4.120 -0.001 0.000 0.298 96 V C -0.835 175.355 176.094 0.161 0.000 1.031 96 V CA -0.925 61.519 62.300 0.241 0.000 0.871 96 V CB 1.331 33.316 31.823 0.271 0.000 0.988 96 V HN 0.546 nan 8.190 nan 0.000 0.432 97 L N 3.921 125.216 121.223 0.119 0.000 2.388 97 L HA 0.638 4.978 4.340 -0.001 0.000 0.264 97 L C -0.341 176.561 176.870 0.054 0.000 0.998 97 L CA -0.450 54.438 54.840 0.080 0.000 0.817 97 L CB 2.019 44.118 42.059 0.068 0.000 1.338 97 L HN 0.498 nan 8.230 nan 0.000 0.414 98 K N 1.811 122.235 120.400 0.039 0.000 2.394 98 K HA 0.280 4.600 4.320 -0.001 0.000 0.260 98 K C -0.987 175.624 176.600 0.019 0.000 0.967 98 K CA -0.390 55.910 56.287 0.022 0.000 0.855 98 K CB 0.863 33.372 32.500 0.015 0.000 1.101 98 K HN 0.686 nan 8.250 nan 0.000 0.433 99 D N 3.324 123.733 120.400 0.015 0.000 2.751 99 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 99 D C 0.649 176.957 176.300 0.013 0.000 1.149 99 D CA 1.725 55.732 54.000 0.012 0.000 0.682 99 D CB -1.132 39.673 40.800 0.007 0.000 1.068 99 D HN 1.099 nan 8.370 nan 0.000 0.429 100 G N -0.497 108.315 108.800 0.019 0.000 2.176 100 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.253 100 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.253 100 G C -0.064 174.845 174.900 0.014 0.000 0.979 100 G CA 0.355 45.465 45.100 0.018 0.000 0.641 100 G HN 0.485 nan 8.290 nan 0.000 0.530 101 E N 0.047 120.257 120.200 0.017 0.000 2.133 101 E HA 0.519 4.869 4.350 -0.001 0.000 0.274 101 E C -0.165 176.450 176.600 0.024 0.000 0.930 101 E CA -1.015 55.392 56.400 0.012 0.000 0.770 101 E CB 2.199 31.906 29.700 0.011 0.000 1.104 101 E HN 0.212 nan 8.360 nan 0.000 0.403 102 L N 3.439 124.668 121.223 0.011 0.000 2.455 102 L HA 0.027 4.367 4.340 -0.001 0.000 0.272 102 L C 1.091 178.001 176.870 0.066 0.000 1.174 102 L CA 0.960 55.819 54.840 0.032 0.000 0.869 102 L CB 0.749 42.794 42.059 -0.024 0.000 1.130 102 L HN 0.699 nan 8.230 nan 0.000 0.474 103 T N -0.746 113.887 114.554 0.131 0.000 2.999 103 T HA 0.288 4.638 4.350 -0.001 0.000 0.247 103 T C 0.481 175.329 174.700 0.247 0.000 1.012 103 T CA 0.575 62.782 62.100 0.177 0.000 1.048 103 T CB 0.081 69.045 68.868 0.159 0.000 1.020 103 T HN 0.606 nan 8.240 nan 0.000 0.478 104 T N 1.942 116.636 114.554 0.233 0.000 2.932 104 T HA 0.592 4.942 4.350 -0.001 0.000 0.318 104 T C -1.849 172.914 174.700 0.104 0.000 1.265 104 T CA -0.999 61.168 62.100 0.111 0.000 1.036 104 T CB 2.710 71.649 68.868 0.119 0.000 1.209 104 T HN 0.623 nan 8.240 nan 0.000 0.484 105 E N 0.604 120.742 120.200 -0.104 0.000 2.392 105 E HA 0.779 5.129 4.350 -0.001 0.000 0.279 105 E C -0.562 175.703 176.600 -0.558 0.000 0.964 105 E CA -1.265 54.996 56.400 -0.232 0.000 0.777 105 E CB 2.038 31.700 29.700 -0.065 0.000 1.249 105 E HN 0.928 nan 8.360 nan 0.000 0.449 106 G N 0.675 108.848 108.800 -1.045 0.000 2.428 106 G HA2 0.497 4.457 3.960 -0.001 0.000 0.305 106 G HA3 0.497 4.457 3.960 -0.001 0.000 0.305 106 G C -1.968 172.325 174.900 -1.012 0.000 1.260 106 G CA -0.183 44.336 45.100 -0.967 0.000 0.853 106 G HN 0.808 nan 8.290 nan 0.000 0.480 107 Y N -1.937 118.051 120.300 -0.520 0.000 2.656 107 Y HA 0.771 5.320 4.550 -0.001 0.000 0.334 107 Y C -0.773 175.133 175.900 0.010 0.000 1.179 107 Y CA -1.379 56.600 58.100 -0.201 0.000 1.050 107 Y CB 1.458 39.847 38.460 -0.118 0.000 1.308 107 Y HN 1.218 nan 8.280 nan 0.000 0.456 108 V N 0.261 120.349 119.914 0.290 0.000 2.638 108 V HA 0.654 4.773 4.120 -0.001 0.000 0.306 108 V C -0.814 175.523 176.094 0.405 0.000 1.052 108 V CA -1.101 61.363 62.300 0.273 0.000 0.885 108 V CB 1.611 33.530 31.823 0.160 0.000 0.999 108 V HN 0.849 nan 8.190 nan 0.000 0.424 109 I N 3.766 124.555 120.570 0.364 0.000 2.325 109 I HA 0.454 4.623 4.170 -0.001 0.000 0.291 109 I C 0.084 176.363 176.117 0.270 0.000 1.019 109 I CA -0.088 61.370 61.300 0.263 0.000 1.302 109 I CB 1.399 39.518 38.000 0.198 0.000 1.401 109 I HN 0.750 nan 8.210 nan 0.000 0.485 110 Q N 5.510 125.487 119.800 0.294 0.000 2.309 110 Q HA 0.590 4.930 4.340 -0.001 0.000 0.264 110 Q C -1.049 175.070 176.000 0.198 0.000 1.008 110 Q CA -0.791 55.191 55.803 0.298 0.000 0.853 110 Q CB 2.877 31.894 28.738 0.465 0.000 1.314 110 Q HN 0.445 nan 8.270 nan 0.000 0.448 111 I N 1.518 122.180 120.570 0.153 0.000 2.474 111 I HA 0.486 4.655 4.170 -0.001 0.000 0.294 111 I C -0.213 175.945 176.117 0.068 0.000 1.005 111 I CA -0.888 60.464 61.300 0.087 0.000 1.113 111 I CB 1.370 39.398 38.000 0.047 0.000 1.289 111 I HN 0.622 nan 8.210 nan 0.000 0.436 112 A N 7.619 130.468 122.820 0.049 0.000 2.362 112 A HA 0.701 5.020 4.320 -0.001 0.000 0.276 112 A C -0.166 177.388 177.584 -0.050 0.000 1.153 112 A CA -0.238 51.817 52.037 0.031 0.000 0.813 112 A CB 0.129 19.155 19.000 0.044 0.000 1.081 112 A HN 0.733 nan 8.150 nan 0.000 0.507 113 I N 0.115 120.620 120.570 -0.108 0.000 2.865 113 I HA 0.505 4.675 4.170 -0.001 0.000 0.302 113 I C -0.624 175.338 176.117 -0.259 0.000 1.140 113 I CA -1.076 60.074 61.300 -0.249 0.000 1.021 113 I CB 2.255 39.946 38.000 -0.516 0.000 1.233 113 I HN 0.456 nan 8.210 nan 0.000 0.427 114 N N 6.366 124.908 118.700 -0.264 0.000 2.415 114 N HA 0.325 5.065 4.740 -0.001 0.000 0.246 114 N C -1.778 173.498 175.510 -0.390 0.000 1.078 114 N CA -2.379 50.509 53.050 -0.270 0.000 0.942 114 N CB 1.175 39.566 38.487 -0.160 0.000 1.140 114 N HN 0.504 nan 8.380 nan 0.000 0.501 115 P HA -0.085 nan 4.420 nan 0.000 0.226 115 P C 0.587 177.753 177.300 -0.223 0.000 1.153 115 P CA 0.949 63.676 63.100 -0.622 0.000 0.777 115 P CB 0.605 31.359 31.700 -1.577 0.000 0.794 116 K N 0.299 120.572 120.400 -0.212 0.000 2.057 116 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 116 K C 2.184 178.775 176.600 -0.014 0.000 1.050 116 K CA 1.462 57.694 56.287 -0.091 0.000 0.935 116 K CB -0.382 32.068 32.500 -0.083 0.000 0.715 116 K HN 0.302 nan 8.250 nan 0.000 0.439 117 I N -4.372 116.189 120.570 -0.015 0.000 3.783 117 I HA 0.062 4.231 4.170 -0.001 0.000 0.310 117 I C 0.110 176.311 176.117 0.140 0.000 1.274 117 I CA -0.495 60.827 61.300 0.037 0.000 1.294 117 I CB 0.076 38.078 38.000 0.004 0.000 1.051 117 I HN 0.258 nan 8.210 nan 0.000 0.435 118 W N 4.042 125.272 121.300 -0.116 0.000 6.199 118 W HA -0.225 4.435 4.660 -0.001 0.000 0.416 118 W C -0.981 175.511 176.519 -0.046 0.000 1.636 118 W CA 0.813 58.103 57.345 -0.092 0.000 1.040 118 W CB -0.560 28.858 29.460 -0.070 0.000 2.854 118 W HN 0.367 nan 8.180 nan 0.000 1.467 119 K N 0.631 120.930 120.400 -0.167 0.000 2.480 119 K HA 0.410 4.730 4.320 -0.001 0.000 0.258 119 K C 0.414 176.905 176.600 -0.181 0.000 0.990 119 K CA -0.144 56.069 56.287 -0.123 0.000 0.857 119 K CB 1.118 33.595 32.500 -0.038 0.000 1.384 119 K HN 0.023 nan 8.250 nan 0.000 0.446 120 S N -0.113 115.516 115.700 -0.119 0.000 2.568 120 S HA 0.218 4.688 4.470 -0.001 0.000 0.282 120 S C 0.135 174.689 174.600 -0.076 0.000 1.338 120 S CA 0.047 58.188 58.200 -0.099 0.000 1.045 120 S CB 0.633 63.803 63.200 -0.050 0.000 0.873 120 S HN 0.543 nan 8.310 nan 0.000 0.516 121 T N 1.196 115.712 114.554 -0.064 0.000 2.923 121 T HA 0.352 4.701 4.350 -0.001 0.000 0.311 121 T C -0.630 174.058 174.700 -0.021 0.000 1.183 121 T CA -0.700 61.373 62.100 -0.045 0.000 1.020 121 T CB 1.325 70.157 68.868 -0.059 0.000 1.165 121 T HN 0.816 nan 8.240 nan 0.000 0.482 125 K N 0.874 121.283 120.400 0.014 0.000 2.147 125 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 125 K C 1.344 177.952 176.600 0.014 0.000 1.049 125 K CA 2.130 58.425 56.287 0.013 0.000 0.936 125 K CB 0.264 32.770 32.500 0.010 0.000 0.722 125 K HN 0.668 nan 8.250 nan 0.000 0.446 126 E N 0.430 120.637 120.200 0.013 0.000 2.085 126 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 126 E C 1.012 177.619 176.600 0.012 0.000 0.994 126 E CA 0.816 57.223 56.400 0.011 0.000 0.801 126 E CB -0.309 29.397 29.700 0.009 0.000 0.743 126 E HN 0.239 nan 8.360 nan 0.000 0.453 130 K N 1.166 121.570 120.400 0.006 0.000 2.044 130 K HA -0.013 4.306 4.320 -0.001 0.000 0.210 130 K C 2.191 178.793 176.600 0.002 0.000 1.049 130 K CA 0.811 57.091 56.287 -0.011 0.000 0.927 130 K CB -0.346 32.133 32.500 -0.035 0.000 0.713 130 K HN 0.238 nan 8.250 nan 0.000 0.443 131 L N 1.528 122.769 121.223 0.030 0.000 2.265 131 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 131 L C 2.233 179.172 176.870 0.115 0.000 1.117 131 L CA 1.162 56.057 54.840 0.092 0.000 0.782 131 L CB -0.403 41.724 42.059 0.112 0.000 0.914 131 L HN 0.206 nan 8.230 nan 0.000 0.441 132 S N -1.001 114.742 115.700 0.073 0.000 2.603 132 S HA 0.127 4.597 4.470 -0.001 0.000 0.220 132 S C 0.715 175.361 174.600 0.076 0.000 0.967 132 S CA -0.189 58.052 58.200 0.068 0.000 0.920 132 S CB -0.409 62.816 63.200 0.042 0.000 0.773 132 S HN 0.234 nan 8.310 nan 0.000 0.529 133 I N 2.291 122.909 120.570 0.080 0.000 2.312 133 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 133 I C 0.410 176.606 176.117 0.133 0.000 1.031 133 I CA -0.564 60.783 61.300 0.078 0.000 1.293 133 I CB 1.103 39.130 38.000 0.044 0.000 1.403 133 I HN 0.090 nan 8.210 nan 0.000 0.484 134 K N 0.000 120.486 120.400 0.143 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 134 K CA 0.000 56.421 56.287 0.223 0.000 0.838 134 K CB 0.000 32.585 32.500 0.142 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543