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 1pts_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APAXXGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.557 177.584 -0.045 0.000 1.274 13 A CA 0.000 52.091 52.037 0.090 0.000 0.836 13 A CB 0.000 19.058 19.000 0.096 0.000 0.831 14 E N 0.249 120.447 120.200 -0.003 0.000 2.517 14 E HA -0.373 3.977 4.350 0.000 0.000 0.251 14 E C 2.099 178.606 176.600 -0.155 0.000 0.990 14 E CA 3.229 59.569 56.400 -0.099 0.000 1.133 14 E CB -0.954 28.729 29.700 -0.027 0.000 1.088 14 E HN 1.387 nan 8.360 nan 0.000 0.516 15 A N 0.510 123.278 122.820 -0.088 0.000 1.948 15 A HA -0.141 4.179 4.320 0.000 0.000 0.220 15 A C 2.462 179.992 177.584 -0.090 0.000 1.177 15 A CA 2.443 54.431 52.037 -0.082 0.000 0.636 15 A CB -1.482 17.492 19.000 -0.043 0.000 0.815 15 A HN 0.384 nan 8.150 nan 0.000 0.449 16 G N 0.102 108.839 108.800 -0.105 0.000 2.491 16 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 16 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 16 G C 1.524 176.337 174.900 -0.146 0.000 1.180 16 G CA 1.301 46.355 45.100 -0.077 0.000 0.774 16 G HN 0.509 nan 8.290 nan 0.000 0.562 17 I N 0.717 121.052 120.570 -0.391 0.000 2.286 17 I HA -0.038 4.132 4.170 0.000 0.000 0.245 17 I C 1.092 177.189 176.117 -0.034 0.000 1.104 17 I CA 0.351 61.479 61.300 -0.287 0.000 1.397 17 I CB -0.589 37.038 38.000 -0.622 0.000 1.072 17 I HN -0.029 nan 8.210 nan 0.000 0.417 18 T N 1.832 116.290 114.554 -0.160 0.000 2.908 18 T HA 0.408 4.758 4.350 0.000 0.000 0.301 18 T C 0.282 174.920 174.700 -0.103 0.000 1.019 18 T CA 0.726 62.734 62.100 -0.152 0.000 1.152 18 T CB 0.623 69.396 68.868 -0.158 0.000 0.966 18 T HN 0.665 nan 8.240 nan 0.000 0.540 19 G N 2.309 111.026 108.800 -0.138 0.000 2.352 19 G HA2 0.321 4.281 3.960 0.000 0.000 0.283 19 G HA3 0.321 4.281 3.960 0.000 0.000 0.283 19 G C -1.017 173.721 174.900 -0.270 0.000 1.308 19 G CA -0.947 44.010 45.100 -0.240 0.000 0.892 19 G HN 0.667 nan 8.290 nan 0.000 0.504 20 T N 0.556 114.870 114.554 -0.400 0.000 2.794 20 T HA 0.659 5.009 4.350 0.000 0.000 0.280 20 T C -1.212 173.161 174.700 -0.545 0.000 0.987 20 T CA 0.166 62.037 62.100 -0.383 0.000 0.993 20 T CB 0.915 69.594 68.868 -0.315 0.000 0.939 20 T HN 0.478 nan 8.240 nan 0.000 0.449 21 W N 1.569 122.576 121.300 -0.489 0.000 3.033 21 W HA 0.670 5.331 4.660 0.001 0.000 0.336 21 W C -1.372 174.877 176.519 -0.449 0.000 1.173 21 W CA -0.906 56.291 57.345 -0.246 0.000 1.185 21 W CB 1.152 30.665 29.460 0.088 0.000 1.425 21 W HN 0.510 nan 8.180 nan 0.000 0.536 22 Y N 1.724 122.331 120.300 0.512 0.000 2.512 22 Y HA 0.318 4.868 4.550 0.000 0.000 0.348 22 Y C 0.458 176.527 175.900 0.281 0.000 0.990 22 Y CA -1.413 56.898 58.100 0.351 0.000 1.033 22 Y CB 1.462 40.022 38.460 0.166 0.000 1.259 22 Y HN 0.453 nan 8.280 nan 0.000 0.461 23 N N 0.479 119.308 118.700 0.214 0.000 2.476 23 N HA 0.073 4.813 4.740 0.000 0.000 0.287 23 N C 0.769 176.280 175.510 0.003 0.000 1.262 23 N CA -0.560 52.361 53.050 -0.215 0.000 0.980 23 N CB 0.359 38.428 38.487 -0.696 0.000 1.163 23 N HN 0.614 nan 8.380 nan 0.000 0.592 24 Q N -0.428 119.349 119.800 -0.039 0.000 2.437 24 Q HA -0.012 4.329 4.340 0.000 0.000 0.210 24 Q C 0.952 176.973 176.000 0.035 0.000 0.972 24 Q CA 1.323 57.140 55.803 0.023 0.000 0.903 24 Q CB -0.553 28.204 28.738 0.032 0.000 0.967 24 Q HN 0.744 nan 8.270 nan 0.000 0.486 25 L N -0.381 120.869 121.223 0.045 0.000 2.607 25 L HA 0.325 4.665 4.340 0.000 0.000 0.228 25 L C 0.977 177.883 176.870 0.060 0.000 1.123 25 L CA 0.333 55.205 54.840 0.054 0.000 0.890 25 L CB 0.097 42.196 42.059 0.065 0.000 1.103 25 L HN 0.412 nan 8.230 nan 0.000 0.468 26 G N -0.198 108.647 108.800 0.074 0.000 2.132 26 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 26 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 26 G C 0.207 175.190 174.900 0.137 0.000 0.989 26 G CA 0.199 45.340 45.100 0.069 0.000 0.676 26 G HN 0.296 nan 8.290 nan 0.000 0.522 27 S N 0.107 115.919 115.700 0.187 0.000 2.617 27 S HA 0.688 5.158 4.470 0.000 0.000 0.269 27 S C 0.419 175.178 174.600 0.265 0.000 1.292 27 S CA 0.251 58.557 58.200 0.177 0.000 1.010 27 S CB 1.590 64.912 63.200 0.203 0.000 0.944 27 S HN 0.428 nan 8.310 nan 0.000 0.536 28 T N 2.469 117.077 114.554 0.090 0.000 2.856 28 T HA 0.593 4.943 4.350 0.000 0.000 0.283 28 T C -1.220 173.309 174.700 -0.284 0.000 1.008 28 T CA -0.341 61.760 62.100 0.001 0.000 0.997 28 T CB 0.698 69.624 68.868 0.096 0.000 0.992 28 T HN 0.456 nan 8.240 nan 0.000 0.454 29 F N 3.372 123.086 119.950 -0.394 0.000 2.562 29 F HA 0.682 5.210 4.527 0.001 0.000 0.319 29 F C -1.851 173.785 175.800 -0.274 0.000 1.154 29 F CA -1.579 56.171 58.000 -0.417 0.000 0.931 29 F CB 0.695 39.367 39.000 -0.547 0.000 1.198 29 F HN 0.440 nan 8.300 nan 0.000 0.444 30 I N 7.394 127.711 120.570 -0.422 0.000 2.355 30 I HA 0.553 4.723 4.170 0.000 0.000 0.288 30 I C -1.075 174.694 176.117 -0.581 0.000 0.999 30 I CA -0.958 60.089 61.300 -0.422 0.000 1.163 30 I CB 1.704 39.568 38.000 -0.227 0.000 1.316 30 I HN 0.501 nan 8.210 nan 0.000 0.454 31 V N 5.385 124.899 119.914 -0.667 0.000 2.876 31 V HA 0.580 4.700 4.120 0.000 0.000 0.312 31 V C -0.598 175.261 176.094 -0.392 0.000 1.085 31 V CA -0.046 61.861 62.300 -0.656 0.000 0.945 31 V CB 2.682 33.803 31.823 -1.171 0.000 1.017 31 V HN 0.700 nan 8.190 nan 0.000 0.428 32 T N 5.568 119.946 114.554 -0.293 0.000 2.786 32 T HA 0.679 5.029 4.350 0.000 0.000 0.283 32 T C -0.213 174.365 174.700 -0.204 0.000 0.992 32 T CA 0.096 62.071 62.100 -0.209 0.000 0.954 32 T CB 1.246 70.030 68.868 -0.140 0.000 0.934 32 T HN 1.092 nan 8.240 nan 0.000 0.440 33 A N 3.098 125.773 122.820 -0.242 0.000 2.309 33 A HA 0.713 5.033 4.320 0.000 0.000 0.290 33 A C 0.806 178.371 177.584 -0.033 0.000 1.206 33 A CA -0.528 51.348 52.037 -0.268 0.000 0.850 33 A CB 0.171 18.769 19.000 -0.670 0.000 1.118 33 A HN 0.897 nan 8.150 nan 0.000 0.523 34 G N 0.307 109.172 108.800 0.108 0.000 2.451 34 G HA2 0.497 4.457 3.960 0.000 0.000 0.303 34 G HA3 0.497 4.457 3.960 0.000 0.000 0.303 34 G C 1.017 176.013 174.900 0.159 0.000 1.166 34 G CA 0.073 45.233 45.100 0.101 0.000 0.884 34 G HN 1.224 nan 8.290 nan 0.000 0.514 35 A N 0.660 123.529 122.820 0.081 0.000 1.978 35 A HA -0.087 4.233 4.320 0.000 0.000 0.220 35 A C 1.875 179.466 177.584 0.012 0.000 1.170 35 A CA 2.111 54.181 52.037 0.056 0.000 0.636 35 A CB -0.312 18.706 19.000 0.030 0.000 0.810 35 A HN 0.656 nan 8.150 nan 0.000 0.448 36 D N -1.739 118.663 120.400 0.003 0.000 2.363 36 D HA 0.232 4.872 4.640 0.000 0.000 0.226 36 D C 1.114 177.355 176.300 -0.100 0.000 1.020 36 D CA 0.924 54.902 54.000 -0.037 0.000 0.892 36 D CB -0.738 40.053 40.800 -0.015 0.000 0.900 36 D HN 0.867 nan 8.370 nan 0.000 0.531 37 G N -0.655 108.049 108.800 -0.160 0.000 2.141 37 G HA2 -0.099 3.861 3.960 0.000 0.000 0.231 37 G HA3 -0.099 3.861 3.960 0.000 0.000 0.231 37 G C 0.380 175.274 174.900 -0.010 0.000 0.984 37 G CA 0.038 44.877 45.100 -0.434 0.000 0.660 37 G HN 0.798 nan 8.290 nan 0.000 0.525 38 A N -0.319 122.586 122.820 0.142 0.000 2.340 38 A HA 0.801 5.121 4.320 0.000 0.000 0.268 38 A C -0.293 177.413 177.584 0.203 0.000 1.100 38 A CA -0.078 52.051 52.037 0.152 0.000 0.803 38 A CB 1.053 20.098 19.000 0.076 0.000 1.043 38 A HN 0.988 nan 8.150 nan 0.000 0.488 39 L N 2.057 123.359 121.223 0.131 0.000 2.381 39 L HA 0.664 5.005 4.340 0.000 0.000 0.274 39 L C 0.357 177.224 176.870 -0.005 0.000 0.988 39 L CA 0.351 55.207 54.840 0.027 0.000 0.824 39 L CB 1.882 43.978 42.059 0.062 0.000 1.263 39 L HN 0.951 nan 8.230 nan 0.000 0.410 40 T N 0.365 114.880 114.554 -0.065 0.000 2.906 40 T HA 1.008 5.358 4.350 0.000 0.000 0.295 40 T C -0.229 174.393 174.700 -0.130 0.000 1.061 40 T CA -0.152 61.911 62.100 -0.062 0.000 1.000 40 T CB 2.299 71.144 68.868 -0.038 0.000 1.103 40 T HN 0.987 nan 8.240 nan 0.000 0.486 41 G N 0.355 109.098 108.800 -0.095 0.000 2.367 41 G HA2 0.498 4.458 3.960 0.000 0.000 0.272 41 G HA3 0.498 4.458 3.960 0.000 0.000 0.272 41 G C -1.309 173.566 174.900 -0.043 0.000 1.271 41 G CA -0.427 44.597 45.100 -0.127 0.000 0.893 41 G HN 0.921 nan 8.290 nan 0.000 0.485 42 T N -0.274 114.255 114.554 -0.042 0.000 2.909 42 T HA 0.631 4.981 4.350 0.000 0.000 0.299 42 T C -1.938 172.850 174.700 0.145 0.000 1.073 42 T CA -0.202 61.935 62.100 0.061 0.000 0.999 42 T CB 1.873 70.748 68.868 0.011 0.000 1.098 42 T HN 0.594 nan 8.240 nan 0.000 0.477 43 Y N 1.501 121.885 120.300 0.140 0.000 2.425 43 Y HA 0.529 5.080 4.550 0.001 0.000 0.344 43 Y C -0.447 175.663 175.900 0.351 0.000 0.969 43 Y CA -0.703 57.535 58.100 0.230 0.000 1.052 43 Y CB 1.433 40.025 38.460 0.220 0.000 1.215 43 Y HN 0.568 nan 8.280 nan 0.000 0.451 44 E N 3.301 123.547 120.200 0.075 0.000 2.244 44 E HA 0.237 4.587 4.350 0.000 0.000 0.260 44 E C -1.368 175.348 176.600 0.193 0.000 0.884 44 E CA -0.730 55.818 56.400 0.247 0.000 0.777 44 E CB 1.923 31.701 29.700 0.130 0.000 1.197 44 E HN 0.458 nan 8.360 nan 0.000 0.416 45 S N 1.871 117.832 115.700 0.435 0.000 2.475 45 S HA 0.374 4.844 4.470 0.000 0.000 0.281 45 S C 0.813 175.530 174.600 0.195 0.000 1.198 45 S CA -0.189 58.240 58.200 0.381 0.000 1.063 45 S CB 1.111 64.525 63.200 0.356 0.000 0.972 45 S HN 0.624 nan 8.310 nan 0.000 0.486 46 A N 4.318 127.229 122.820 0.150 0.000 2.167 46 A HA 0.412 4.732 4.320 0.000 0.000 0.214 46 A C 0.730 178.335 177.584 0.034 0.000 1.151 46 A CA 0.872 52.960 52.037 0.086 0.000 0.735 46 A CB -0.535 18.517 19.000 0.088 0.000 0.802 46 A HN 1.432 nan 8.150 nan 0.000 0.467 47 V N -6.488 113.422 119.914 -0.006 0.000 3.232 47 V HA 0.850 4.970 4.120 0.000 0.000 0.303 47 V C 0.250 176.235 176.094 -0.182 0.000 1.311 47 V CA -0.545 61.710 62.300 -0.075 0.000 1.061 47 V CB 0.747 32.523 31.823 -0.080 0.000 1.085 47 V HN 1.901 nan 8.190 nan 0.000 0.447 48 G N 1.096 109.788 108.800 -0.181 0.000 2.681 48 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 48 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 48 G C -0.355 174.439 174.900 -0.176 0.000 1.353 48 G CA 0.097 45.052 45.100 -0.241 0.000 0.872 48 G HN 1.724 nan 8.290 nan 0.000 0.557 49 N N 1.269 119.855 118.700 -0.190 0.000 2.402 49 N HA 0.531 5.271 4.740 0.000 0.000 0.252 49 N C -0.133 175.314 175.510 -0.105 0.000 1.118 49 N CA 0.701 53.699 53.050 -0.088 0.000 0.945 49 N CB 0.482 38.942 38.487 -0.045 0.000 1.147 49 N HN 1.766 nan 8.380 nan 0.000 0.495 50 A N 3.597 126.433 122.820 0.026 0.000 2.513 50 A HA 0.251 4.571 4.320 0.000 0.000 0.285 50 A C -1.021 176.755 177.584 0.320 0.000 1.047 50 A CA -0.779 51.389 52.037 0.219 0.000 0.864 50 A CB 0.698 19.645 19.000 -0.089 0.000 1.373 50 A HN 0.711 nan 8.150 nan 0.000 0.403 51 E N 2.556 123.015 120.200 0.431 0.000 2.235 51 E HA 0.623 4.973 4.350 0.000 0.000 0.252 51 E C -0.008 176.632 176.600 0.066 0.000 0.886 51 E CA 0.377 56.896 56.400 0.198 0.000 0.767 51 E CB 1.040 30.811 29.700 0.117 0.000 1.205 51 E HN 1.779 nan 8.360 nan 0.000 0.421 52 S N 3.007 118.737 115.700 0.050 0.000 3.912 52 S HA -0.204 4.266 4.470 0.000 0.000 0.636 52 S C -0.684 173.892 174.600 -0.041 0.000 1.870 52 S CA 0.059 58.223 58.200 -0.059 0.000 2.119 52 S CB -0.462 62.625 63.200 -0.189 0.000 0.329 52 S HN 0.764 nan 8.310 nan 0.000 1.705 53 R N 0.430 120.853 120.500 -0.128 0.000 2.404 53 R HA 0.649 4.989 4.340 0.000 0.000 0.291 53 R C -1.481 174.691 176.300 -0.214 0.000 1.025 53 R CA -0.328 55.762 56.100 -0.018 0.000 0.991 53 R CB 0.529 30.834 30.300 0.008 0.000 1.053 53 R HN 0.516 nan 8.270 nan 0.000 0.479 54 Y N 1.350 121.768 120.300 0.197 0.000 2.512 54 Y HA 0.281 4.831 4.550 0.001 0.000 0.348 54 Y C -0.060 175.880 175.900 0.067 0.000 0.990 54 Y CA -0.867 57.306 58.100 0.122 0.000 1.033 54 Y CB 1.990 40.503 38.460 0.089 0.000 1.259 54 Y HN 0.204 nan 8.280 nan 0.000 0.461 55 V N 4.364 124.372 119.914 0.157 0.000 2.811 55 V HA 0.249 4.369 4.120 0.000 0.000 0.302 55 V C -0.279 175.860 176.094 0.075 0.000 1.063 55 V CA -0.130 62.223 62.300 0.089 0.000 1.088 55 V CB 0.786 32.640 31.823 0.050 0.000 0.982 55 V HN 0.579 nan 8.190 nan 0.000 0.485 56 L N 2.558 123.822 121.223 0.068 0.000 2.409 56 L HA 0.973 5.313 4.340 0.000 0.000 0.262 56 L C -0.605 176.306 176.870 0.068 0.000 0.992 56 L CA -0.152 54.740 54.840 0.087 0.000 0.817 56 L CB 2.358 44.494 42.059 0.127 0.000 1.350 56 L HN 0.532 nan 8.230 nan 0.000 0.411 57 T N 0.652 115.275 114.554 0.114 0.000 2.916 57 T HA 0.934 5.284 4.350 0.000 0.000 0.305 57 T C -0.512 174.297 174.700 0.182 0.000 1.119 57 T CA 0.126 62.290 62.100 0.107 0.000 1.008 57 T CB 1.539 70.447 68.868 0.067 0.000 1.129 57 T HN 1.391 nan 8.240 nan 0.000 0.480 58 G N 2.487 111.389 108.800 0.169 0.000 2.489 58 G HA2 0.665 4.625 3.960 0.000 0.000 0.305 58 G HA3 0.665 4.625 3.960 0.000 0.000 0.305 58 G C -2.107 172.903 174.900 0.183 0.000 1.311 58 G CA -0.749 44.484 45.100 0.221 0.000 0.813 58 G HN 0.700 nan 8.290 nan 0.000 0.480 59 R N -1.228 119.398 120.500 0.210 0.000 2.774 59 R HA 0.646 4.986 4.340 0.000 0.000 0.272 59 R C -1.562 174.904 176.300 0.277 0.000 1.000 59 R CA -0.676 55.539 56.100 0.191 0.000 0.906 59 R CB 1.656 32.014 30.300 0.096 0.000 1.227 59 R HN 0.936 nan 8.270 nan 0.000 0.468 60 Y N -2.219 118.109 120.300 0.046 0.000 2.655 60 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 60 Y C -0.950 174.969 175.900 0.033 0.000 1.154 60 Y CA -1.564 56.563 58.100 0.046 0.000 1.055 60 Y CB 1.014 39.487 38.460 0.022 0.000 1.295 60 Y HN 0.417 nan 8.280 nan 0.000 0.465 61 D N 1.159 121.553 120.400 -0.011 0.000 2.336 61 D HA 0.159 4.799 4.640 0.000 0.000 0.249 61 D C 0.531 176.702 176.300 -0.216 0.000 1.213 61 D CA 0.225 54.162 54.000 -0.104 0.000 0.870 61 D CB 1.032 41.852 40.800 0.033 0.000 1.076 61 D HN 0.689 nan 8.370 nan 0.000 0.483 62 S N 2.272 117.700 115.700 -0.454 0.000 2.650 62 S HA 0.274 4.744 4.470 0.000 0.000 0.219 62 S C 0.722 175.275 174.600 -0.077 0.000 0.960 62 S CA -0.178 57.816 58.200 -0.343 0.000 0.925 62 S CB 0.157 63.101 63.200 -0.427 0.000 0.775 62 S HN 0.476 nan 8.310 nan 0.000 0.525 63 A N 1.649 124.444 122.820 -0.041 0.000 3.409 63 A HA 0.633 4.953 4.320 0.000 0.000 0.282 63 A C -2.981 174.620 177.584 0.028 0.000 1.064 63 A CA -1.146 50.893 52.037 0.004 0.000 0.889 63 A CB 0.230 19.223 19.000 -0.011 0.000 1.251 63 A HN 0.344 nan 8.150 nan 0.000 0.538 64 P HA 0.497 nan 4.420 nan 0.000 0.274 64 P C 0.640 177.980 177.300 0.066 0.000 1.237 64 P CA -0.129 63.018 63.100 0.078 0.000 0.793 64 P CB 0.843 32.618 31.700 0.126 0.000 0.977 69 S N 0.377 116.105 115.700 0.047 0.000 2.632 69 S HA 0.644 5.114 4.470 0.000 0.000 0.271 69 S C 0.795 175.436 174.600 0.068 0.000 1.260 69 S CA 0.153 58.383 58.200 0.051 0.000 1.010 69 S CB 1.459 64.691 63.200 0.054 0.000 0.965 69 S HN 0.677 nan 8.310 nan 0.000 0.534 70 G N 0.432 109.274 108.800 0.071 0.000 2.580 70 G HA2 0.448 4.408 3.960 0.000 0.000 0.278 70 G HA3 0.448 4.408 3.960 0.000 0.000 0.278 70 G C -0.761 174.230 174.900 0.151 0.000 1.212 70 G CA -0.446 44.713 45.100 0.099 0.000 0.939 70 G HN 0.564 nan 8.290 nan 0.000 0.513 71 T N 0.795 115.491 114.554 0.237 0.000 2.743 71 T HA 0.549 4.899 4.350 0.000 0.000 0.292 71 T C 0.556 175.397 174.700 0.235 0.000 0.972 71 T CA -0.034 62.220 62.100 0.257 0.000 0.967 71 T CB 1.143 70.224 68.868 0.354 0.000 0.926 71 T HN 0.799 nan 8.240 nan 0.000 0.459 72 A N 4.402 127.329 122.820 0.178 0.000 2.425 72 A HA 0.762 5.082 4.320 0.000 0.000 0.249 72 A C 0.054 177.753 177.584 0.192 0.000 1.084 72 A CA -0.502 51.629 52.037 0.157 0.000 0.781 72 A CB -0.055 19.010 19.000 0.109 0.000 1.019 72 A HN 0.977 nan 8.150 nan 0.000 0.490 73 L N -0.340 121.002 121.223 0.197 0.000 2.720 73 L HA 1.012 5.352 4.340 0.000 0.000 0.261 73 L C -0.343 176.659 176.870 0.220 0.000 1.046 73 L CA -0.533 54.453 54.840 0.243 0.000 0.886 73 L CB 1.762 43.990 42.059 0.283 0.000 1.493 73 L HN 1.098 nan 8.230 nan 0.000 0.407 74 G N -0.289 108.672 108.800 0.269 0.000 2.646 74 G HA2 0.669 4.629 3.960 0.000 0.000 0.291 74 G HA3 0.669 4.629 3.960 0.000 0.000 0.291 74 G C -2.515 172.604 174.900 0.365 0.000 1.445 74 G CA -0.213 45.006 45.100 0.198 0.000 0.814 74 G HN 1.306 nan 8.290 nan 0.000 0.495 75 W N -0.690 120.660 121.300 0.084 0.000 3.066 75 W HA 0.799 5.460 4.660 0.002 0.000 0.330 75 W C -1.164 175.429 176.519 0.123 0.000 1.253 75 W CA -1.215 56.168 57.345 0.063 0.000 1.187 75 W CB 1.026 30.484 29.460 -0.003 0.000 1.434 75 W HN 0.625 nan 8.180 nan 0.000 0.572 76 T N 1.712 116.430 114.554 0.273 0.000 2.893 76 T HA 0.627 4.977 4.350 0.000 0.000 0.293 76 T C -1.491 173.276 174.700 0.111 0.000 1.027 76 T CA -0.661 61.502 62.100 0.105 0.000 0.988 76 T CB 1.902 70.783 68.868 0.021 0.000 1.043 76 T HN 0.458 nan 8.240 nan 0.000 0.461 77 V N 1.994 121.865 119.914 -0.073 0.000 2.487 77 V HA 0.747 4.867 4.120 0.000 0.000 0.298 77 V C 0.025 175.728 176.094 -0.652 0.000 1.028 77 V CA -1.021 61.036 62.300 -0.405 0.000 0.860 77 V CB 1.580 32.934 31.823 -0.782 0.000 0.991 77 V HN 1.117 nan 8.190 nan 0.000 0.427 78 A N 3.903 126.460 122.820 -0.440 0.000 2.289 78 A HA 0.520 4.840 4.320 0.000 0.000 0.298 78 A C -0.446 176.901 177.584 -0.395 0.000 1.208 78 A CA -0.401 51.432 52.037 -0.341 0.000 0.845 78 A CB 0.112 19.044 19.000 -0.112 0.000 1.125 78 A HN 0.941 nan 8.150 nan 0.000 0.517 79 W N 2.821 124.060 121.300 -0.103 0.000 1.435 79 W HA 0.285 4.945 4.660 -0.001 0.000 0.471 79 W C 0.812 177.350 176.519 0.032 0.000 0.590 79 W CA 0.078 57.279 57.345 -0.240 0.000 2.419 79 W CB 0.138 29.404 29.460 -0.323 0.000 1.251 79 W HN 0.535 nan 8.180 nan 0.000 0.338 80 K N 2.815 123.406 120.400 0.319 0.000 2.541 80 K HA 0.172 4.492 4.320 0.000 0.000 0.250 80 K C -0.660 176.119 176.600 0.299 0.000 0.950 80 K CA -0.426 56.032 56.287 0.285 0.000 0.805 80 K CB 0.975 33.546 32.500 0.119 0.000 1.166 80 K HN 0.204 nan 8.250 nan 0.000 0.430 81 N N 1.466 120.286 118.700 0.201 0.000 3.283 81 N HA 0.173 4.913 4.740 0.000 0.000 0.338 81 N C 0.042 175.502 175.510 -0.084 0.000 1.517 81 N CA -0.700 52.353 53.050 0.005 0.000 0.733 81 N CB -0.040 38.340 38.487 -0.178 0.000 1.797 81 N HN 0.508 nan 8.380 nan 0.000 0.637 82 N N -1.747 116.796 118.700 -0.262 0.000 2.550 82 N HA -0.011 4.729 4.740 0.000 0.000 0.186 82 N C 0.043 175.149 175.510 -0.673 0.000 1.110 82 N CA 0.777 53.526 53.050 -0.502 0.000 0.912 82 N CB -0.100 37.986 38.487 -0.669 0.000 0.968 82 N HN 0.385 nan 8.380 nan 0.000 0.448 83 Y N -0.248 120.043 120.300 -0.016 0.000 2.581 83 Y HA 0.321 4.871 4.550 0.000 0.000 0.271 83 Y C 0.636 176.553 175.900 0.028 0.000 1.100 83 Y CA -0.032 58.068 58.100 -0.001 0.000 1.281 83 Y CB 0.574 39.022 38.460 -0.020 0.000 1.237 83 Y HN -0.154 nan 8.280 nan 0.000 0.514 84 R N 0.171 120.776 120.500 0.174 0.000 2.817 84 R HA 0.420 4.761 4.340 0.000 0.000 0.268 84 R C -1.694 174.690 176.300 0.140 0.000 1.027 84 R CA -0.996 55.199 56.100 0.158 0.000 0.928 84 R CB 0.998 31.445 30.300 0.244 0.000 1.228 84 R HN -0.051 nan 8.270 nan 0.000 0.469 85 N N -0.346 118.383 118.700 0.048 0.000 2.542 85 N HA 0.328 5.068 4.740 0.000 0.000 0.288 85 N C -0.800 174.575 175.510 -0.224 0.000 1.115 85 N CA -0.172 52.831 53.050 -0.078 0.000 0.924 85 N CB 1.940 40.310 38.487 -0.196 0.000 1.526 85 N HN 0.633 nan 8.380 nan 0.000 0.515 86 A N 2.120 124.882 122.820 -0.097 0.000 2.251 86 A HA 0.151 4.471 4.320 0.000 0.000 0.209 86 A C -0.002 177.536 177.584 -0.077 0.000 1.187 86 A CA 0.210 52.191 52.037 -0.092 0.000 0.823 86 A CB -0.522 18.463 19.000 -0.026 0.000 0.846 86 A HN 0.792 nan 8.150 nan 0.000 0.486 87 H N 0.303 119.429 119.070 0.094 0.000 2.750 87 H HA -0.140 4.416 4.556 0.000 0.000 0.327 87 H C -0.017 175.349 175.328 0.064 0.000 1.199 87 H CA 0.785 56.870 56.048 0.063 0.000 1.149 87 H CB -2.083 27.699 29.762 0.034 0.000 1.543 87 H HN 0.873 nan 8.280 nan 0.000 0.427 88 S N -1.844 113.957 115.700 0.169 0.000 2.578 88 S HA 0.870 5.340 4.470 0.000 0.000 0.272 88 S C -0.825 173.911 174.600 0.226 0.000 1.145 88 S CA -0.500 57.804 58.200 0.173 0.000 0.835 88 S CB 2.709 65.993 63.200 0.140 0.000 1.104 88 S HN 0.984 nan 8.310 nan 0.000 0.458 89 A N 0.897 123.798 122.820 0.135 0.000 2.515 89 A HA 0.906 5.226 4.320 0.000 0.000 0.298 89 A C -0.536 177.028 177.584 -0.033 0.000 1.059 89 A CA -0.768 51.243 52.037 -0.042 0.000 0.698 89 A CB 1.835 20.794 19.000 -0.069 0.000 1.289 89 A HN 0.905 nan 8.150 nan 0.000 0.404 90 T N 1.695 116.145 114.554 -0.173 0.000 2.863 90 T HA 0.743 5.093 4.350 0.000 0.000 0.285 90 T C -0.168 174.283 174.700 -0.415 0.000 1.009 90 T CA -0.146 61.759 62.100 -0.325 0.000 0.989 90 T CB 1.546 70.063 68.868 -0.584 0.000 1.004 90 T HN 1.031 nan 8.240 nan 0.000 0.455 91 T N -0.209 114.104 114.554 -0.401 0.000 2.863 91 T HA 0.647 4.997 4.350 0.000 0.000 0.285 91 T C -1.200 173.255 174.700 -0.409 0.000 1.009 91 T CA -0.873 61.048 62.100 -0.297 0.000 0.989 91 T CB 1.337 70.117 68.868 -0.146 0.000 1.004 91 T HN 0.536 nan 8.240 nan 0.000 0.455 92 W N 1.650 122.595 121.300 -0.592 0.000 2.587 92 W HA 0.596 5.257 4.660 0.002 0.000 0.324 92 W C -0.042 176.170 176.519 -0.512 0.000 1.040 92 W CA -0.775 56.194 57.345 -0.628 0.000 1.222 92 W CB 2.292 30.861 29.460 -1.484 0.000 1.381 92 W HN 0.751 nan 8.180 nan 0.000 0.483 93 S N 2.031 117.699 115.700 -0.054 0.000 2.532 93 S HA 0.899 5.369 4.470 0.000 0.000 0.299 93 S C -0.177 174.449 174.600 0.045 0.000 1.105 93 S CA 0.002 58.195 58.200 -0.011 0.000 1.018 93 S CB 1.546 64.742 63.200 -0.007 0.000 1.021 93 S HN 0.751 nan 8.310 nan 0.000 0.483 94 G N 2.519 111.369 108.800 0.083 0.000 2.435 94 G HA2 0.523 4.484 3.960 0.000 0.000 0.296 94 G HA3 0.523 4.484 3.960 0.000 0.000 0.296 94 G C -2.123 172.862 174.900 0.142 0.000 1.240 94 G CA -0.630 44.541 45.100 0.118 0.000 0.872 94 G HN 0.912 nan 8.290 nan 0.000 0.480 95 Q N -1.153 118.741 119.800 0.156 0.000 2.345 95 Q HA 0.597 4.937 4.340 0.000 0.000 0.275 95 Q C -1.960 174.156 176.000 0.193 0.000 1.063 95 Q CA -1.043 54.862 55.803 0.170 0.000 0.819 95 Q CB 2.660 31.474 28.738 0.127 0.000 1.356 95 Q HN 0.734 nan 8.270 nan 0.000 0.418 96 Y N 2.281 122.640 120.300 0.099 0.000 2.327 96 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 96 Y C -1.457 174.517 175.900 0.123 0.000 1.035 96 Y CA -0.484 57.672 58.100 0.094 0.000 1.165 96 Y CB 1.202 39.705 38.460 0.071 0.000 1.181 96 Y HN 0.495 nan 8.280 nan 0.000 0.494 97 V N 7.588 127.200 119.914 -0.503 0.000 2.376 97 V HA 0.545 4.665 4.120 0.000 0.000 0.287 97 V C 0.620 176.357 176.094 -0.594 0.000 1.015 97 V CA -0.398 61.670 62.300 -0.386 0.000 0.834 97 V CB 0.863 32.616 31.823 -0.116 0.000 1.001 97 V HN 1.066 nan 8.190 nan 0.000 0.428 98 G N 2.432 110.897 108.800 -0.559 0.000 2.535 98 G HA2 0.771 4.731 3.960 0.000 0.000 0.282 98 G HA3 0.771 4.731 3.960 0.000 0.000 0.282 98 G C 0.361 175.213 174.900 -0.080 0.000 1.350 98 G CA 0.267 45.193 45.100 -0.290 0.000 1.039 98 G HN 1.525 nan 8.290 nan 0.000 0.509 99 G N -1.991 106.812 108.800 0.005 0.000 2.337 99 G HA2 0.395 4.355 3.960 0.000 0.000 0.197 99 G HA3 0.395 4.355 3.960 0.000 0.000 0.197 99 G C 0.854 175.767 174.900 0.021 0.000 1.238 99 G CA 0.737 45.846 45.100 0.015 0.000 1.119 99 G HN 1.637 nan 8.290 nan 0.000 0.514 100 A N -1.265 121.564 122.820 0.015 0.000 1.943 100 A HA 0.393 4.713 4.320 0.000 0.000 0.213 100 A C 1.432 179.024 177.584 0.012 0.000 1.181 100 A CA 1.777 53.821 52.037 0.012 0.000 0.653 100 A CB -0.186 18.820 19.000 0.010 0.000 0.833 100 A HN 0.496 nan 8.150 nan 0.000 0.451 101 E N 1.387 121.598 120.200 0.018 0.000 2.441 101 E HA 0.218 4.568 4.350 0.000 0.000 0.210 101 E C 0.367 176.994 176.600 0.045 0.000 1.306 101 E CA 0.234 56.653 56.400 0.031 0.000 1.307 101 E CB -0.871 28.846 29.700 0.029 0.000 1.297 101 E HN 0.501 nan 8.360 nan 0.000 0.440 102 A N 1.853 124.699 122.820 0.044 0.000 2.573 102 A HA -0.013 4.307 4.320 0.000 0.000 0.250 102 A C 0.470 178.204 177.584 0.251 0.000 1.049 102 A CA 0.640 52.733 52.037 0.093 0.000 0.767 102 A CB 0.233 19.308 19.000 0.125 0.000 0.965 102 A HN 0.100 nan 8.150 nan 0.000 0.514 103 R N 1.370 122.019 120.500 0.249 0.000 2.808 103 R HA 0.626 4.966 4.340 0.000 0.000 0.272 103 R C -1.348 175.133 176.300 0.302 0.000 0.995 103 R CA -0.671 55.654 56.100 0.375 0.000 0.917 103 R CB 1.836 32.258 30.300 0.203 0.000 1.217 103 R HN 0.697 nan 8.270 nan 0.000 0.471 104 I N 2.230 122.993 120.570 0.321 0.000 2.410 104 I HA 0.277 4.447 4.170 0.000 0.000 0.286 104 I C -0.560 175.749 176.117 0.319 0.000 1.009 104 I CA -0.735 60.690 61.300 0.208 0.000 1.111 104 I CB 1.763 39.754 38.000 -0.015 0.000 1.262 104 I HN 0.181 nan 8.210 nan 0.000 0.443 105 N N 4.973 123.816 118.700 0.238 0.000 2.425 105 N HA 0.472 5.212 4.740 0.000 0.000 0.268 105 N C -0.461 175.193 175.510 0.241 0.000 0.991 105 N CA -0.234 52.952 53.050 0.225 0.000 0.931 105 N CB 2.057 40.630 38.487 0.143 0.000 1.130 105 N HN 0.630 nan 8.380 nan 0.000 0.493 106 T N -1.051 113.687 114.554 0.307 0.000 2.901 106 T HA 0.534 4.884 4.350 0.000 0.000 0.293 106 T C -0.502 174.338 174.700 0.233 0.000 1.084 106 T CA -0.889 61.382 62.100 0.285 0.000 1.008 106 T CB 2.014 71.141 68.868 0.430 0.000 1.170 106 T HN 0.266 nan 8.240 nan 0.000 0.509 107 Q N 0.774 120.653 119.800 0.131 0.000 2.342 107 Q HA 0.568 4.908 4.340 0.000 0.000 0.267 107 Q C -1.142 174.842 176.000 -0.028 0.000 1.038 107 Q CA -0.957 54.838 55.803 -0.013 0.000 0.832 107 Q CB 2.443 31.142 28.738 -0.066 0.000 1.323 107 Q HN 0.831 nan 8.270 nan 0.000 0.448 108 W N 1.933 123.125 121.300 -0.181 0.000 3.033 108 W HA 0.692 5.351 4.660 -0.001 0.000 0.336 108 W C -2.041 174.280 176.519 -0.331 0.000 1.173 108 W CA -1.031 56.055 57.345 -0.431 0.000 1.185 108 W CB 0.768 29.678 29.460 -0.917 0.000 1.425 108 W HN 0.413 nan 8.180 nan 0.000 0.536 109 L N 3.915 125.168 121.223 0.049 0.000 2.349 109 L HA 0.373 4.713 4.340 0.000 0.000 0.278 109 L C -0.745 176.171 176.870 0.077 0.000 0.996 109 L CA -1.029 53.843 54.840 0.055 0.000 0.825 109 L CB 1.764 43.797 42.059 -0.043 0.000 1.243 109 L HN 0.267 nan 8.230 nan 0.000 0.412 110 L N 3.469 124.806 121.223 0.190 0.000 2.265 110 L HA 0.533 4.874 4.340 0.000 0.000 0.289 110 L C -0.295 176.584 176.870 0.016 0.000 1.033 110 L CA 0.408 55.266 54.840 0.030 0.000 0.814 110 L CB 1.442 43.495 42.059 -0.009 0.000 1.203 110 L HN 0.459 nan 8.230 nan 0.000 0.423 111 T N 3.536 118.091 114.554 0.001 0.000 2.779 111 T HA 0.510 4.860 4.350 0.000 0.000 0.280 111 T C -0.116 174.590 174.700 0.010 0.000 0.987 111 T CA -0.385 61.713 62.100 -0.004 0.000 0.966 111 T CB 1.147 70.009 68.868 -0.010 0.000 0.933 111 T HN 0.652 nan 8.240 nan 0.000 0.442 112 S N 1.548 117.245 115.700 -0.005 0.000 2.578 112 S HA 0.621 5.091 4.470 0.000 0.000 0.283 112 S C 0.792 175.399 174.600 0.011 0.000 1.195 112 S CA -0.843 57.364 58.200 0.012 0.000 1.050 112 S CB 1.214 64.404 63.200 -0.017 0.000 1.012 112 S HN 0.893 nan 8.310 nan 0.000 0.511 113 G N 1.959 110.783 108.800 0.040 0.000 2.361 113 G HA2 0.450 4.410 3.960 0.000 0.000 0.260 113 G HA3 0.450 4.410 3.960 0.000 0.000 0.260 113 G C 0.087 174.977 174.900 -0.016 0.000 1.261 113 G CA -0.256 44.851 45.100 0.012 0.000 0.897 113 G HN 0.692 nan 8.290 nan 0.000 0.499 114 T N -0.966 113.570 114.554 -0.030 0.000 2.907 114 T HA 0.734 5.085 4.350 0.000 0.000 0.290 114 T C 0.525 175.205 174.700 -0.034 0.000 1.066 114 T CA -0.231 61.843 62.100 -0.043 0.000 1.012 114 T CB 1.540 70.367 68.868 -0.068 0.000 1.184 114 T HN 0.767 nan 8.240 nan 0.000 0.522 115 T N -1.363 113.172 114.554 -0.032 0.000 2.828 115 T HA 0.257 4.607 4.350 0.000 0.000 0.290 115 T C 1.214 175.911 174.700 -0.005 0.000 1.019 115 T CA -0.156 61.934 62.100 -0.017 0.000 1.031 115 T CB 0.868 69.729 68.868 -0.011 0.000 1.001 115 T HN 0.923 nan 8.240 nan 0.000 0.531 116 E N 0.822 121.027 120.200 0.009 0.000 2.085 116 E HA -0.204 4.146 4.350 0.000 0.000 0.194 116 E C 2.269 178.901 176.600 0.054 0.000 0.994 116 E CA 1.227 57.643 56.400 0.027 0.000 0.801 116 E CB -0.652 29.063 29.700 0.026 0.000 0.743 116 E HN 0.807 nan 8.360 nan 0.000 0.453 117 A N 1.364 124.219 122.820 0.058 0.000 1.948 117 A HA -0.202 4.118 4.320 0.000 0.000 0.220 117 A C 1.848 179.518 177.584 0.143 0.000 1.177 117 A CA 1.825 53.922 52.037 0.099 0.000 0.636 117 A CB -0.480 18.563 19.000 0.071 0.000 0.815 117 A HN 0.318 nan 8.150 nan 0.000 0.449 118 N N -0.538 118.180 118.700 0.031 0.000 2.280 118 N HA 0.218 4.958 4.740 0.000 0.000 0.192 118 N C 1.493 176.873 175.510 -0.216 0.000 1.109 118 N CA 0.796 53.776 53.050 -0.116 0.000 0.855 118 N CB -0.096 38.316 38.487 -0.125 0.000 0.974 118 N HN 0.448 nan 8.380 nan 0.000 0.482 119 A N 1.557 124.344 122.820 -0.056 0.000 1.986 119 A HA -0.156 4.164 4.320 0.000 0.000 0.220 119 A C 1.955 179.511 177.584 -0.047 0.000 1.171 119 A CA 1.129 53.143 52.037 -0.039 0.000 0.640 119 A CB -1.037 17.980 19.000 0.029 0.000 0.811 119 A HN 0.666 nan 8.150 nan 0.000 0.451 120 W N 1.309 122.606 121.300 -0.005 0.000 2.364 120 W HA -0.135 4.523 4.660 -0.003 0.000 0.281 120 W C 0.789 177.303 176.519 -0.007 0.000 1.219 120 W CA 1.252 58.593 57.345 -0.007 0.000 1.220 120 W CB -0.456 29.000 29.460 -0.007 0.000 1.127 120 W HN 0.493 nan 8.180 nan 0.000 0.556 121 K N 1.485 121.321 120.400 -0.940 0.000 2.681 121 K HA 0.253 4.573 4.320 0.000 0.000 0.211 121 K C 1.184 177.547 176.600 -0.395 0.000 1.075 121 K CA 0.558 56.371 56.287 -0.790 0.000 1.141 121 K CB -0.006 31.766 32.500 -1.214 0.000 0.896 121 K HN -0.003 nan 8.250 nan 0.000 0.470 122 S N -0.505 115.051 115.700 -0.240 0.000 2.528 122 S HA 0.010 4.480 4.470 0.000 0.000 0.219 122 S C 0.422 174.968 174.600 -0.089 0.000 0.985 122 S CA -0.101 58.014 58.200 -0.142 0.000 0.914 122 S CB -0.049 63.094 63.200 -0.095 0.000 0.776 122 S HN 0.208 nan 8.310 nan 0.000 0.526 123 T N 2.581 117.088 114.554 -0.079 0.000 2.809 123 T HA 0.580 4.930 4.350 0.000 0.000 0.284 123 T C -0.579 174.103 174.700 -0.029 0.000 0.992 123 T CA -0.597 61.480 62.100 -0.038 0.000 0.957 123 T CB 1.501 70.353 68.868 -0.028 0.000 0.942 123 T HN 0.186 nan 8.240 nan 0.000 0.439 124 L N 2.828 124.060 121.223 0.014 0.000 2.399 124 L HA 0.826 5.166 4.340 0.000 0.000 0.265 124 L C -0.117 176.733 176.870 -0.034 0.000 1.089 124 L CA -0.940 53.921 54.840 0.035 0.000 0.802 124 L CB 1.554 43.713 42.059 0.167 0.000 1.180 124 L HN 0.351 nan 8.230 nan 0.000 0.454 125 V N 0.819 120.581 119.914 -0.253 0.000 3.007 125 V HA 0.997 5.117 4.120 0.000 0.000 0.311 125 V C -0.381 175.094 176.094 -1.032 0.000 1.120 125 V CA 0.169 62.141 62.300 -0.546 0.000 0.980 125 V CB 1.958 33.593 31.823 -0.313 0.000 1.033 125 V HN 0.867 nan 8.190 nan 0.000 0.429 126 G N 3.334 111.160 108.800 -1.623 0.000 2.554 126 G HA2 0.683 4.643 3.960 0.000 0.000 0.306 126 G HA3 0.683 4.643 3.960 0.000 0.000 0.306 126 G C -1.744 172.406 174.900 -1.250 0.000 1.320 126 G CA -0.135 44.025 45.100 -1.567 0.000 0.800 126 G HN 1.749 nan 8.290 nan 0.000 0.481 127 H N -1.461 117.262 119.070 -0.579 0.000 2.894 127 H HA 0.807 5.363 4.556 -0.000 0.000 0.367 127 H C -1.926 173.497 175.328 0.159 0.000 1.144 127 H CA -0.962 54.984 56.048 -0.171 0.000 1.180 127 H CB 2.510 32.199 29.762 -0.121 0.000 1.758 127 H HN 0.341 nan 8.280 nan 0.000 0.541 128 D N 1.237 121.879 120.400 0.403 0.000 2.671 128 D HA 0.465 5.105 4.640 0.000 0.000 0.232 128 D C -0.712 175.705 176.300 0.194 0.000 1.114 128 D CA -0.478 53.697 54.000 0.293 0.000 0.858 128 D CB 2.507 43.566 40.800 0.432 0.000 1.544 128 D HN 0.667 nan 8.370 nan 0.000 0.471 129 T N 1.285 115.840 114.554 0.002 0.000 2.824 129 T HA 0.530 4.880 4.350 0.000 0.000 0.282 129 T C -0.635 174.018 174.700 -0.078 0.000 0.993 129 T CA -0.471 61.682 62.100 0.088 0.000 0.967 129 T CB 0.471 69.413 68.868 0.123 0.000 0.960 129 T HN 0.063 nan 8.240 nan 0.000 0.441 130 F N 1.495 121.613 119.950 0.279 0.000 2.436 130 F HA 0.536 5.062 4.527 -0.000 0.000 0.340 130 F C 0.955 177.058 175.800 0.505 0.000 1.113 130 F CA -0.681 57.539 58.000 0.366 0.000 1.022 130 F CB 1.879 41.053 39.000 0.290 0.000 1.128 130 F HN 0.349 nan 8.300 nan 0.000 0.466 131 T N 3.233 118.176 114.554 0.649 0.000 2.823 131 T HA 0.261 4.611 4.350 0.000 0.000 0.279 131 T C -0.536 174.363 174.700 0.330 0.000 0.998 131 T CA -0.892 61.482 62.100 0.457 0.000 0.994 131 T CB 1.353 70.384 68.868 0.271 0.000 0.960 131 T HN 0.422 nan 8.240 nan 0.000 0.448 132 K N 2.763 123.110 120.400 -0.088 0.000 2.205 132 K HA 0.607 4.927 4.320 0.000 0.000 0.279 132 K C -0.658 175.732 176.600 -0.350 0.000 1.027 132 K CA -0.442 55.383 56.287 -0.771 0.000 0.932 132 K CB 0.723 32.412 32.500 -1.351 0.000 1.032 132 K HN 0.303 nan 8.250 nan 0.000 0.466 133 V N 0.000 119.704 119.914 -0.351 0.000 2.409 133 V HA 0.000 4.120 4.120 0.000 0.000 0.244 133 V CA 0.000 62.221 62.300 -0.133 0.000 1.235 133 V CB 0.000 31.870 31.823 0.078 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556