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 3ms0_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.164 176.300 -0.227 0.000 2.045 5 D CA 0.000 53.871 54.000 -0.215 0.000 0.868 5 D CB 0.000 40.686 40.800 -0.191 0.000 0.688 6 F N 1.538 121.489 119.950 0.002 0.000 2.472 6 F HA 0.374 4.901 4.527 -0.000 0.000 0.312 6 F C 1.517 177.317 175.800 0.001 0.000 1.256 6 F CA -0.407 57.593 58.000 -0.000 0.000 1.275 6 F CB 0.342 39.339 39.000 -0.004 0.000 1.228 6 F HN -0.208 nan 8.300 nan 0.000 0.567 7 E N 0.987 121.313 120.200 0.210 0.000 2.398 7 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 7 E C -0.795 175.864 176.600 0.099 0.000 1.046 7 E CA -0.040 56.427 56.400 0.112 0.000 0.908 7 E CB 0.550 30.299 29.700 0.081 0.000 0.963 7 E HN 0.484 nan 8.360 nan 0.000 0.431 8 E N 3.504 123.745 120.200 0.067 0.000 2.314 8 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 8 E C -1.534 175.090 176.600 0.040 0.000 0.884 8 E CA -0.751 55.683 56.400 0.056 0.000 0.753 8 E CB 1.323 31.060 29.700 0.062 0.000 1.213 8 E HN 0.482 nan 8.360 nan 0.000 0.432 9 K N 4.878 125.298 120.400 0.034 0.000 2.575 9 K HA 0.165 4.484 4.320 -0.000 0.000 0.255 9 K C -0.192 176.425 176.600 0.029 0.000 0.953 9 K CA -0.709 55.595 56.287 0.028 0.000 0.840 9 K CB 1.007 33.520 32.500 0.021 0.000 1.303 9 K HN 0.562 nan 8.250 nan 0.000 0.438 10 M N 4.342 123.962 119.600 0.034 0.000 2.202 10 M HA 0.204 4.684 4.480 -0.000 0.000 0.316 10 M C -0.126 176.195 176.300 0.035 0.000 1.138 10 M CA 0.113 55.438 55.300 0.043 0.000 1.151 10 M CB 0.007 32.637 32.600 0.050 0.000 1.422 10 M HN 0.675 nan 8.290 nan 0.000 0.471 11 I N 0.809 121.404 120.570 0.042 0.000 2.685 11 I HA 0.244 4.414 4.170 -0.000 0.000 0.251 11 I C 0.647 176.787 176.117 0.038 0.000 1.102 11 I CA 0.844 62.163 61.300 0.031 0.000 1.442 11 I CB -0.395 37.617 38.000 0.021 0.000 1.194 11 I HN 0.745 nan 8.210 nan 0.000 0.448 12 L N -0.560 120.697 121.223 0.057 0.000 2.775 12 L HA 0.572 4.911 4.340 -0.000 0.000 0.263 12 L C -1.733 175.197 176.870 0.101 0.000 1.017 12 L CA -0.871 54.008 54.840 0.064 0.000 0.891 12 L CB 1.811 43.900 42.059 0.050 0.000 1.482 12 L HN -0.063 nan 8.230 nan 0.000 0.410 13 I N 1.915 122.548 120.570 0.105 0.000 2.531 13 I HA 0.505 4.675 4.170 -0.000 0.000 0.283 13 I C 0.345 176.559 176.117 0.163 0.000 1.083 13 I CA -0.222 61.165 61.300 0.145 0.000 1.071 13 I CB 1.611 39.681 38.000 0.116 0.000 1.210 13 I HN 0.803 nan 8.210 nan 0.000 0.450 14 R N 4.632 125.244 120.500 0.186 0.000 2.517 14 R HA 0.715 5.055 4.340 -0.000 0.000 0.250 14 R C -0.034 176.389 176.300 0.204 0.000 1.213 14 R CA -0.930 55.269 56.100 0.165 0.000 1.146 14 R CB 1.016 31.396 30.300 0.133 0.000 1.279 14 R HN 0.514 nan 8.270 nan 0.000 0.597 15 R N 0.995 121.568 120.500 0.122 0.000 2.718 15 R HA 0.104 4.444 4.340 -0.000 0.000 0.266 15 R C -0.913 175.405 176.300 0.031 0.000 1.776 15 R CA -0.189 55.910 56.100 -0.003 0.000 1.567 15 R CB 1.033 31.314 30.300 -0.031 0.000 1.336 15 R HN 0.864 nan 8.270 nan 0.000 0.619 16 T N 0.244 114.809 114.554 0.018 0.000 2.802 16 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 16 T C 0.049 174.735 174.700 -0.024 0.000 1.053 16 T CA 0.176 62.286 62.100 0.018 0.000 1.058 16 T CB 1.250 70.129 68.868 0.019 0.000 0.988 16 T HN 0.555 nan 8.240 nan 0.000 0.539 17 A N 2.775 125.524 122.820 -0.119 0.000 2.564 17 A HA 0.864 5.184 4.320 -0.000 0.000 0.288 17 A C -0.868 176.556 177.584 -0.267 0.000 1.164 17 A CA -1.143 50.678 52.037 -0.360 0.000 0.712 17 A CB 1.470 20.049 19.000 -0.701 0.000 1.303 17 A HN 0.896 nan 8.150 nan 0.000 0.418 18 R N 0.105 120.410 120.500 -0.324 0.000 2.673 18 R HA 0.562 4.902 4.340 -0.000 0.000 0.281 18 R C -1.172 175.008 176.300 -0.200 0.000 0.991 18 R CA -0.895 55.085 56.100 -0.199 0.000 0.896 18 R CB 1.771 31.984 30.300 -0.146 0.000 1.201 18 R HN 0.613 nan 8.270 nan 0.000 0.457 19 M N 2.313 121.832 119.600 -0.134 0.000 2.249 19 M HA 0.305 4.785 4.480 -0.000 0.000 0.351 19 M C -0.201 176.050 176.300 -0.083 0.000 1.180 19 M CA 0.213 55.448 55.300 -0.108 0.000 1.127 19 M CB 1.102 33.655 32.600 -0.079 0.000 1.546 19 M HN 0.502 nan 8.290 nan 0.000 0.461 20 Q N 1.586 121.342 119.800 -0.072 0.000 2.468 20 Q HA 0.443 4.783 4.340 -0.000 0.000 0.263 20 Q C -1.626 174.351 176.000 -0.039 0.000 0.979 20 Q CA -0.408 55.364 55.803 -0.052 0.000 0.932 20 Q CB 2.031 30.737 28.738 -0.053 0.000 1.462 20 Q HN 0.874 nan 8.270 nan 0.000 0.403 21 A N 1.287 124.090 122.820 -0.028 0.000 2.600 21 A HA 0.348 4.668 4.320 -0.000 0.000 0.244 21 A C 1.291 178.864 177.584 -0.017 0.000 1.016 21 A CA 1.966 53.991 52.037 -0.020 0.000 0.778 21 A CB -0.836 18.155 19.000 -0.015 0.000 0.920 21 A HN 1.702 nan 8.150 nan 0.000 0.513 22 G N 1.371 110.162 108.800 -0.014 0.000 2.358 22 G HA2 0.203 4.163 3.960 -0.000 0.000 0.224 22 G HA3 0.203 4.163 3.960 -0.000 0.000 0.224 22 G C 1.231 176.125 174.900 -0.009 0.000 1.073 22 G CA 0.790 45.885 45.100 -0.008 0.000 0.635 22 G HN 2.687 nan 8.290 nan 0.000 0.509 23 G N -0.674 108.113 108.800 -0.021 0.000 2.510 23 G HA2 0.726 4.686 3.960 -0.000 0.000 0.277 23 G HA3 0.726 4.686 3.960 -0.000 0.000 0.277 23 G C -1.250 173.610 174.900 -0.068 0.000 1.223 23 G CA 0.337 45.422 45.100 -0.026 0.000 0.887 23 G HN 1.346 nan 8.290 nan 0.000 0.485 24 R N 0.179 120.619 120.500 -0.100 0.000 2.569 24 R HA 0.688 5.028 4.340 -0.000 0.000 0.293 24 R C -0.855 175.222 176.300 -0.371 0.000 1.186 24 R CA -0.906 55.047 56.100 -0.244 0.000 0.956 24 R CB 1.766 31.884 30.300 -0.303 0.000 1.196 24 R HN 0.335 nan 8.270 nan 0.000 0.444 25 R N 1.775 122.098 120.500 -0.297 0.000 2.583 25 R HA 0.516 4.855 4.340 -0.000 0.000 0.268 25 R C -0.668 175.353 176.300 -0.464 0.000 1.101 25 R CA 0.061 56.039 56.100 -0.205 0.000 1.180 25 R CB 0.405 30.671 30.300 -0.058 0.000 1.128 25 R HN 0.434 nan 8.270 nan 0.000 0.568 26 F N -0.657 119.228 119.950 -0.108 0.000 2.598 26 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 26 F C 0.170 175.832 175.800 -0.230 0.000 1.057 26 F CA -0.799 57.059 58.000 -0.235 0.000 0.957 26 F CB 1.797 40.544 39.000 -0.421 0.000 1.278 26 F HN 0.011 nan 8.300 nan 0.000 0.484 27 R N 1.498 121.930 120.500 -0.114 0.000 2.569 27 R HA 0.344 4.684 4.340 -0.000 0.000 0.293 27 R C -1.857 174.385 176.300 -0.097 0.000 1.186 27 R CA -0.565 55.501 56.100 -0.058 0.000 0.956 27 R CB 1.253 31.548 30.300 -0.009 0.000 1.196 27 R HN 0.410 nan 8.270 nan 0.000 0.444 28 F N 0.784 120.787 119.950 0.090 0.000 2.429 28 F HA 0.427 4.954 4.527 -0.000 0.000 0.348 28 F C 1.478 177.307 175.800 0.050 0.000 1.109 28 F CA 0.051 58.096 58.000 0.075 0.000 1.232 28 F CB 1.021 40.051 39.000 0.050 0.000 1.157 28 F HN 0.428 nan 8.300 nan 0.000 0.564 29 G N 0.467 109.420 108.800 0.255 0.000 2.448 29 G HA2 0.727 4.687 3.960 -0.000 0.000 0.324 29 G HA3 0.727 4.687 3.960 -0.000 0.000 0.324 29 G C -1.796 173.269 174.900 0.276 0.000 1.203 29 G CA -0.923 44.299 45.100 0.205 0.000 0.954 29 G HN 0.904 nan 8.290 nan 0.000 0.480 30 A N 1.812 124.778 122.820 0.243 0.000 2.402 30 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 30 A C -0.960 176.832 177.584 0.347 0.000 1.051 30 A CA -0.485 51.699 52.037 0.246 0.000 0.716 30 A CB 1.301 20.381 19.000 0.134 0.000 1.223 30 A HN 0.820 nan 8.150 nan 0.000 0.425 31 L N 3.333 124.747 121.223 0.319 0.000 2.312 31 L HA 0.778 5.117 4.340 -0.000 0.000 0.281 31 L C -1.018 175.935 176.870 0.138 0.000 1.070 31 L CA -0.457 54.538 54.840 0.259 0.000 0.805 31 L CB 1.358 43.480 42.059 0.106 0.000 1.174 31 L HN 0.522 nan 8.230 nan 0.000 0.434 32 V N 4.457 124.438 119.914 0.111 0.000 3.049 32 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 32 V C -0.739 175.375 176.094 0.034 0.000 1.148 32 V CA -0.651 61.690 62.300 0.068 0.000 0.990 32 V CB 2.398 34.268 31.823 0.079 0.000 1.039 32 V HN 0.481 nan 8.190 nan 0.000 0.430 33 V N 2.376 122.300 119.914 0.017 0.000 2.962 33 V HA 0.742 4.862 4.120 -0.000 0.000 0.313 33 V C -0.782 175.309 176.094 -0.005 0.000 1.099 33 V CA -0.664 61.630 62.300 -0.011 0.000 0.971 33 V CB 2.302 34.109 31.823 -0.026 0.000 1.028 33 V HN 0.620 nan 8.190 nan 0.000 0.430 34 V N 1.126 121.022 119.914 -0.030 0.000 2.914 34 V HA 1.032 5.152 4.120 -0.000 0.000 0.314 34 V C 0.236 176.284 176.094 -0.075 0.000 1.084 34 V CA -0.097 62.189 62.300 -0.023 0.000 0.963 34 V CB 2.045 33.858 31.823 -0.018 0.000 1.025 34 V HN 1.204 nan 8.190 nan 0.000 0.432 35 G N 1.383 110.163 108.800 -0.033 0.000 2.658 35 G HA2 0.402 4.362 3.960 -0.000 0.000 0.301 35 G HA3 0.402 4.362 3.960 -0.000 0.000 0.301 35 G C -0.341 174.602 174.900 0.072 0.000 1.481 35 G CA -0.021 45.041 45.100 -0.065 0.000 0.931 35 G HN 0.691 nan 8.290 nan 0.000 0.573 36 D N 0.964 121.434 120.400 0.117 0.000 2.363 36 D HA -0.048 4.592 4.640 -0.000 0.000 0.226 36 D C 1.017 177.389 176.300 0.120 0.000 1.020 36 D CA -0.248 53.917 54.000 0.274 0.000 0.892 36 D CB 0.062 41.130 40.800 0.445 0.000 0.900 36 D HN 0.643 nan 8.370 nan 0.000 0.531 37 R N -0.503 120.031 120.500 0.058 0.000 3.532 37 R HA -0.192 4.148 4.340 -0.000 0.000 0.284 37 R C -0.433 175.884 176.300 0.028 0.000 1.140 37 R CA 0.804 56.923 56.100 0.032 0.000 0.768 37 R CB -2.438 27.882 30.300 0.034 0.000 1.252 37 R HN 0.513 nan 8.270 nan 0.000 0.454 38 Q N -1.262 118.553 119.800 0.024 0.000 3.091 38 Q HA 0.264 4.604 4.340 -0.000 0.000 0.203 38 Q C 0.579 176.582 176.000 0.004 0.000 0.768 38 Q CA 0.558 56.372 55.803 0.019 0.000 0.955 38 Q CB 0.623 29.383 28.738 0.035 0.000 1.533 38 Q HN 0.360 nan 8.270 nan 0.000 0.472 39 G N 2.629 111.419 108.800 -0.016 0.000 3.163 39 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.227 39 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.227 39 G C 0.027 174.885 174.900 -0.069 0.000 1.300 39 G CA 0.393 45.474 45.100 -0.031 0.000 0.867 39 G HN 0.474 nan 8.290 nan 0.000 0.533 40 R N 1.050 121.497 120.500 -0.088 0.000 2.351 40 R HA 0.491 4.831 4.340 -0.000 0.000 0.318 40 R C 0.258 176.386 176.300 -0.287 0.000 1.055 40 R CA 0.811 56.783 56.100 -0.212 0.000 0.968 40 R CB 0.428 30.565 30.300 -0.272 0.000 0.974 40 R HN 1.264 nan 8.270 nan 0.000 0.439 41 V N -1.077 118.675 119.914 -0.270 0.000 3.077 41 V HA 0.908 5.028 4.120 -0.000 0.000 0.299 41 V C -0.215 175.752 176.094 -0.211 0.000 1.276 41 V CA -1.078 61.082 62.300 -0.233 0.000 0.993 41 V CB 2.313 34.051 31.823 -0.142 0.000 1.076 41 V HN 0.743 nan 8.190 nan 0.000 0.434 42 G N 1.897 110.584 108.800 -0.189 0.000 2.719 42 G HA2 0.704 4.664 3.960 -0.000 0.000 0.298 42 G HA3 0.704 4.664 3.960 -0.000 0.000 0.298 42 G C -1.905 172.926 174.900 -0.116 0.000 1.411 42 G CA -0.772 44.237 45.100 -0.153 0.000 0.991 42 G HN 1.259 nan 8.290 nan 0.000 0.509 43 L N 1.292 122.443 121.223 -0.121 0.000 2.330 43 L HA 0.984 5.324 4.340 -0.000 0.000 0.271 43 L C 0.248 177.065 176.870 -0.088 0.000 1.013 43 L CA -0.480 54.292 54.840 -0.113 0.000 0.816 43 L CB 2.172 44.127 42.059 -0.174 0.000 1.287 43 L HN 0.827 nan 8.230 nan 0.000 0.435 44 G N 2.197 110.978 108.800 -0.031 0.000 2.733 44 G HA2 0.517 4.477 3.960 -0.000 0.000 0.297 44 G HA3 0.517 4.477 3.960 -0.000 0.000 0.297 44 G C -2.363 172.611 174.900 0.124 0.000 1.422 44 G CA -0.368 44.757 45.100 0.042 0.000 0.942 44 G HN 0.429 nan 8.290 nan 0.000 0.510 45 F N 1.825 121.715 119.950 -0.100 0.000 2.539 45 F HA 0.746 5.273 4.527 -0.000 0.000 0.328 45 F C 0.049 175.742 175.800 -0.177 0.000 1.148 45 F CA -1.270 56.680 58.000 -0.084 0.000 0.940 45 F CB 1.896 40.878 39.000 -0.030 0.000 1.194 45 F HN 0.690 nan 8.300 nan 0.000 0.438 46 G N 4.642 113.178 108.800 -0.440 0.000 2.416 46 G HA2 0.588 4.548 3.960 -0.000 0.000 0.324 46 G HA3 0.588 4.548 3.960 -0.000 0.000 0.324 46 G C -1.585 173.010 174.900 -0.510 0.000 1.194 46 G CA -0.812 44.024 45.100 -0.441 0.000 0.922 46 G HN 0.463 nan 8.290 nan 0.000 0.467 47 K N 0.392 120.535 120.400 -0.429 0.000 2.323 47 K HA 0.811 5.130 4.320 -0.000 0.000 0.259 47 K C -0.270 176.292 176.600 -0.064 0.000 0.947 47 K CA -0.269 55.865 56.287 -0.255 0.000 0.819 47 K CB 2.253 34.585 32.500 -0.280 0.000 1.109 47 K HN 0.821 nan 8.250 nan 0.000 0.429 48 A N 3.055 125.890 122.820 0.025 0.000 2.594 48 A HA 0.505 4.825 4.320 -0.000 0.000 0.296 48 A C -2.551 175.128 177.584 0.158 0.000 1.061 48 A CA -1.310 50.772 52.037 0.076 0.000 0.689 48 A CB 1.074 20.116 19.000 0.070 0.000 1.280 48 A HN 0.458 nan 8.150 nan 0.000 0.406 49 P HA 0.105 nan 4.420 nan 0.000 0.250 49 P C -0.150 177.336 177.300 0.309 0.000 1.239 49 P CA 1.391 64.617 63.100 0.210 0.000 0.756 49 P CB 0.206 31.984 31.700 0.130 0.000 1.013 50 E N -2.622 117.732 120.200 0.256 0.000 2.407 50 E HA 0.201 4.551 4.350 -0.000 0.000 0.279 50 E C 0.585 177.097 176.600 -0.146 0.000 1.012 50 E CA -0.596 55.834 56.400 0.050 0.000 0.800 50 E CB 0.626 30.329 29.700 0.005 0.000 1.276 50 E HN -0.374 nan 8.360 nan 0.000 0.452 51 V N 2.816 122.447 119.914 -0.472 0.000 2.223 51 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 51 V C -1.278 174.720 176.094 -0.160 0.000 1.045 51 V CA 2.082 64.135 62.300 -0.411 0.000 1.000 51 V CB -1.276 30.247 31.823 -0.500 0.000 0.635 51 V HN 0.667 nan 8.190 nan 0.000 0.445 52 P HA -0.081 nan 4.420 nan 0.000 0.218 52 P C 1.869 179.153 177.300 -0.027 0.000 1.149 52 P CA 1.301 64.364 63.100 -0.062 0.000 0.817 52 P CB -0.067 31.598 31.700 -0.057 0.000 0.785 53 L N -0.978 120.230 121.223 -0.024 0.000 2.056 53 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 53 L C 2.502 179.391 176.870 0.031 0.000 1.078 53 L CA 1.510 56.355 54.840 0.008 0.000 0.749 53 L CB -1.368 40.700 42.059 0.016 0.000 0.901 53 L HN -0.057 nan 8.230 nan 0.000 0.433 54 A N 0.009 122.848 122.820 0.032 0.000 1.940 54 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 54 A C 2.335 179.952 177.584 0.054 0.000 1.176 54 A CA 1.760 53.826 52.037 0.048 0.000 0.631 54 A CB -0.763 18.276 19.000 0.065 0.000 0.814 54 A HN 0.217 nan 8.150 nan 0.000 0.446 55 V N -0.313 119.627 119.914 0.044 0.000 2.358 55 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 55 V C 2.706 178.843 176.094 0.071 0.000 1.047 55 V CA 1.968 64.301 62.300 0.055 0.000 1.035 55 V CB -0.743 31.100 31.823 0.033 0.000 0.658 55 V HN 0.581 nan 8.190 nan 0.000 0.452 56 Q N 0.408 120.242 119.800 0.057 0.000 2.096 56 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 56 Q C 2.346 178.406 176.000 0.100 0.000 0.982 56 Q CA 1.768 57.608 55.803 0.061 0.000 0.850 56 Q CB -0.121 28.637 28.738 0.033 0.000 0.901 56 Q HN 0.633 nan 8.270 nan 0.000 0.422 57 K N -0.277 120.199 120.400 0.127 0.000 2.025 57 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 57 K C 2.068 178.889 176.600 0.370 0.000 1.049 57 K CA 1.078 57.500 56.287 0.225 0.000 0.933 57 K CB -0.190 32.467 32.500 0.262 0.000 0.714 57 K HN 0.137 nan 8.250 nan 0.000 0.438 58 A N 1.419 124.397 122.820 0.263 0.000 2.024 58 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 58 A C 2.356 180.067 177.584 0.211 0.000 1.164 58 A CA 1.941 54.123 52.037 0.241 0.000 0.643 58 A CB -1.154 17.924 19.000 0.130 0.000 0.806 58 A HN 0.449 nan 8.150 nan 0.000 0.451 59 G N -1.468 107.431 108.800 0.166 0.000 2.433 59 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 59 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 59 G C 1.559 176.544 174.900 0.142 0.000 1.186 59 G CA 1.295 46.474 45.100 0.131 0.000 0.779 59 G HN 0.592 nan 8.290 nan 0.000 0.543 60 Y N 0.482 120.785 120.300 0.005 0.000 2.242 60 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 60 Y C 2.549 178.390 175.900 -0.098 0.000 1.137 60 Y CA 1.044 59.094 58.100 -0.083 0.000 1.181 60 Y CB -0.323 38.023 38.460 -0.190 0.000 0.989 60 Y HN 0.271 nan 8.280 nan 0.000 0.527 61 Y N -0.405 119.846 120.300 -0.081 0.000 2.224 61 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 61 Y C 2.654 178.462 175.900 -0.153 0.000 1.146 61 Y CA 1.436 59.440 58.100 -0.160 0.000 1.182 61 Y CB -0.924 37.511 38.460 -0.041 0.000 0.983 61 Y HN 0.217 nan 8.280 nan 0.000 0.524 62 A N 0.272 123.131 122.820 0.065 0.000 1.897 62 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 62 A C 2.171 179.726 177.584 -0.049 0.000 1.181 62 A CA 1.294 53.336 52.037 0.007 0.000 0.620 62 A CB -0.432 18.588 19.000 0.034 0.000 0.821 62 A HN 0.397 nan 8.150 nan 0.000 0.443 63 R N -0.903 119.569 120.500 -0.046 0.000 2.189 63 R HA -0.045 4.295 4.340 -0.000 0.000 0.218 63 R C 2.237 178.464 176.300 -0.122 0.000 1.074 63 R CA 1.105 57.184 56.100 -0.035 0.000 0.991 63 R CB -0.183 30.145 30.300 0.048 0.000 0.883 63 R HN 0.489 nan 8.270 nan 0.000 0.457 64 R N 1.854 122.202 120.500 -0.254 0.000 2.078 64 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 64 R C 0.587 176.794 176.300 -0.155 0.000 1.149 64 R CA 1.326 57.252 56.100 -0.291 0.000 0.916 64 R CB -0.864 29.160 30.300 -0.460 0.000 0.821 64 R HN 0.007 nan 8.270 nan 0.000 0.434 65 N N 0.481 119.108 118.700 -0.122 0.000 2.441 65 N HA 0.101 4.841 4.740 -0.000 0.000 0.251 65 N C -0.622 174.819 175.510 -0.116 0.000 1.242 65 N CA 0.547 53.537 53.050 -0.099 0.000 0.898 65 N CB 0.406 38.839 38.487 -0.091 0.000 1.100 65 N HN 0.387 nan 8.380 nan 0.000 0.443 66 M N 2.479 122.010 119.600 -0.115 0.000 2.660 66 M HA 0.313 4.793 4.480 -0.000 0.000 0.281 66 M C -2.185 174.046 176.300 -0.114 0.000 1.131 66 M CA -0.698 54.518 55.300 -0.139 0.000 0.858 66 M CB 0.789 33.289 32.600 -0.166 0.000 1.732 66 M HN 0.334 nan 8.290 nan 0.000 0.516 67 V N 3.410 123.251 119.914 -0.122 0.000 2.932 67 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 67 V C -1.141 174.901 176.094 -0.087 0.000 1.147 67 V CA -0.427 61.819 62.300 -0.091 0.000 0.951 67 V CB 2.338 34.111 31.823 -0.084 0.000 1.031 67 V HN 0.926 nan 8.190 nan 0.000 0.426 68 E N 5.182 125.345 120.200 -0.061 0.000 2.344 68 E HA 0.495 4.845 4.350 -0.000 0.000 0.270 68 E C -1.178 175.398 176.600 -0.040 0.000 1.021 68 E CA -0.486 55.885 56.400 -0.048 0.000 0.887 68 E CB 1.636 31.320 29.700 -0.028 0.000 0.997 68 E HN 0.417 nan 8.360 nan 0.000 0.429 69 V N 5.798 125.688 119.914 -0.040 0.000 2.304 69 V HA 0.250 4.370 4.120 -0.000 0.000 0.278 69 V C -2.069 174.016 176.094 -0.016 0.000 1.018 69 V CA -1.898 60.382 62.300 -0.033 0.000 0.814 69 V CB 1.171 32.968 31.823 -0.045 0.000 1.021 69 V HN 0.763 nan 8.190 nan 0.000 0.440 70 P HA 0.146 nan 4.420 nan 0.000 0.263 70 P C 0.001 177.307 177.300 0.010 0.000 1.247 70 P CA 0.296 63.403 63.100 0.012 0.000 0.876 70 P CB 0.664 32.383 31.700 0.033 0.000 0.928 71 L N 2.627 123.853 121.223 0.006 0.000 2.540 71 L HA 0.310 4.650 4.340 -0.000 0.000 0.215 71 L C 0.925 177.802 176.870 0.011 0.000 1.204 71 L CA -0.131 54.711 54.840 0.004 0.000 0.841 71 L CB 0.036 42.096 42.059 0.002 0.000 1.420 71 L HN 0.252 nan 8.230 nan 0.000 0.519 72 Q N 0.556 120.361 119.800 0.009 0.000 4.231 72 Q HA 0.123 4.463 4.340 -0.000 0.000 0.149 72 Q C -0.368 175.637 176.000 0.009 0.000 0.852 72 Q CA 0.032 55.842 55.803 0.012 0.000 0.789 72 Q CB -0.215 28.534 28.738 0.018 0.000 1.531 72 Q HN 0.587 nan 8.270 nan 0.000 0.456 73 N N 1.119 119.824 118.700 0.008 0.000 2.741 73 N HA -0.299 4.441 4.740 -0.000 0.000 0.251 73 N C 0.639 176.152 175.510 0.005 0.000 1.112 73 N CA 1.073 54.127 53.050 0.006 0.000 0.750 73 N CB -0.750 37.741 38.487 0.006 0.000 1.119 73 N HN 1.067 nan 8.380 nan 0.000 0.561 74 G N -2.035 106.767 108.800 0.003 0.000 2.253 74 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 74 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 74 G C 0.067 174.965 174.900 -0.003 0.000 0.997 74 G CA 0.558 45.658 45.100 0.001 0.000 0.640 74 G HN 0.587 nan 8.290 nan 0.000 0.496 75 T N 0.289 114.842 114.554 -0.001 0.000 2.948 75 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 75 T C 0.636 175.332 174.700 -0.007 0.000 1.019 75 T CA -0.470 61.627 62.100 -0.005 0.000 1.013 75 T CB 1.136 70.004 68.868 -0.001 0.000 1.117 75 T HN 0.376 nan 8.240 nan 0.000 0.533 76 I N 3.560 124.120 120.570 -0.018 0.000 2.823 76 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 76 I C -0.991 175.125 176.117 -0.002 0.000 1.091 76 I CA -2.281 59.000 61.300 -0.032 0.000 1.365 76 I CB 1.952 39.907 38.000 -0.075 0.000 1.427 76 I HN 0.615 nan 8.210 nan 0.000 0.583 77 P HA -0.057 nan 4.420 nan 0.000 0.221 77 P C -0.481 176.941 177.300 0.203 0.000 1.155 77 P CA 1.469 64.650 63.100 0.134 0.000 0.812 77 P CB 0.257 32.105 31.700 0.247 0.000 0.801 78 H N -2.176 116.892 119.070 -0.003 0.000 2.967 78 H HA 0.408 4.964 4.556 -0.000 0.000 0.318 78 H C -1.109 174.218 175.328 -0.002 0.000 1.375 78 H CA -0.917 55.130 56.048 -0.002 0.000 1.132 78 H CB 0.302 30.063 29.762 -0.001 0.000 1.848 78 H HN -0.168 nan 8.280 nan 0.000 0.524 79 E N 1.969 122.188 120.200 0.031 0.000 2.349 79 E HA 0.593 4.943 4.350 -0.000 0.000 0.262 79 E C 0.275 176.867 176.600 -0.013 0.000 1.088 79 E CA -0.772 55.612 56.400 -0.027 0.000 0.899 79 E CB 1.311 31.021 29.700 0.017 0.000 1.044 79 E HN 0.656 nan 8.360 nan 0.000 0.420 80 I N -3.096 117.453 120.570 -0.035 0.000 2.680 80 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 80 I C -1.175 174.942 176.117 0.000 0.000 1.244 80 I CA -1.028 60.267 61.300 -0.007 0.000 1.042 80 I CB 2.292 40.264 38.000 -0.046 0.000 1.277 80 I HN 0.378 nan 8.210 nan 0.000 0.423 81 E N 5.070 125.281 120.200 0.018 0.000 2.028 81 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 81 E C -1.062 175.554 176.600 0.026 0.000 0.962 81 E CA -0.625 55.786 56.400 0.019 0.000 0.784 81 E CB 2.191 31.903 29.700 0.021 0.000 1.114 81 E HN 0.417 nan 8.360 nan 0.000 0.414 82 V N 4.143 124.073 119.914 0.027 0.000 2.328 82 V HA 0.125 4.245 4.120 -0.000 0.000 0.278 82 V C -0.038 176.096 176.094 0.066 0.000 1.021 82 V CA -0.570 61.756 62.300 0.043 0.000 0.838 82 V CB 1.041 32.884 31.823 0.032 0.000 0.999 82 V HN 0.583 nan 8.190 nan 0.000 0.447 83 E N 4.396 124.641 120.200 0.075 0.000 2.081 83 E HA 0.253 4.603 4.350 -0.000 0.000 0.276 83 E C -0.816 175.876 176.600 0.153 0.000 0.950 83 E CA -0.562 55.890 56.400 0.086 0.000 0.776 83 E CB 1.496 31.222 29.700 0.043 0.000 1.094 83 E HN 0.567 nan 8.360 nan 0.000 0.402 84 F N 3.761 123.711 119.950 -0.000 0.000 2.640 84 F HA 0.288 4.815 4.527 -0.000 0.000 0.331 84 F C 1.076 176.863 175.800 -0.021 0.000 1.200 84 F CA -0.205 57.793 58.000 -0.004 0.000 1.278 84 F CB -0.507 38.497 39.000 0.007 0.000 1.571 84 F HN 0.731 nan 8.300 nan 0.000 0.576 85 G N 2.360 111.044 108.800 -0.194 0.000 4.862 85 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.344 85 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.344 85 G C 1.399 176.176 174.900 -0.205 0.000 1.365 85 G CA 0.742 45.682 45.100 -0.267 0.000 1.066 85 G HN 1.032 nan 8.290 nan 0.000 0.808 86 A N 0.030 122.683 122.820 -0.278 0.000 1.855 86 A HA 0.547 4.867 4.320 -0.000 0.000 0.213 86 A C 1.911 179.451 177.584 -0.074 0.000 1.195 86 A CA 2.219 54.161 52.037 -0.158 0.000 0.610 86 A CB -0.505 18.394 19.000 -0.169 0.000 0.837 86 A HN 1.223 nan 8.150 nan 0.000 0.444 87 S N -0.779 114.902 115.700 -0.031 0.000 2.645 87 S HA 0.520 4.990 4.470 -0.000 0.000 0.266 87 S C -0.099 174.537 174.600 0.060 0.000 1.258 87 S CA -0.442 57.785 58.200 0.046 0.000 0.990 87 S CB 1.008 64.281 63.200 0.122 0.000 0.967 87 S HN 0.491 nan 8.310 nan 0.000 0.556 88 K N 0.897 121.329 120.400 0.053 0.000 2.557 88 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 88 K C -2.025 174.597 176.600 0.037 0.000 0.933 88 K CA -0.433 55.882 56.287 0.047 0.000 0.820 88 K CB 1.406 33.922 32.500 0.026 0.000 1.330 88 K HN 0.667 nan 8.250 nan 0.000 0.432 89 I N 3.736 124.327 120.570 0.034 0.000 2.722 89 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 89 I C -1.722 174.400 176.117 0.009 0.000 1.161 89 I CA -0.900 60.412 61.300 0.019 0.000 1.032 89 I CB 2.135 40.145 38.000 0.017 0.000 1.244 89 I HN 0.393 nan 8.210 nan 0.000 0.421 90 V N 7.139 127.053 119.914 0.001 0.000 2.656 90 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 90 V C -0.546 175.538 176.094 -0.016 0.000 1.051 90 V CA -0.508 61.789 62.300 -0.005 0.000 0.893 90 V CB 1.793 33.617 31.823 0.000 0.000 0.999 90 V HN 0.501 nan 8.190 nan 0.000 0.426 91 L N 3.216 124.421 121.223 -0.029 0.000 2.298 91 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 91 L C -0.342 176.505 176.870 -0.037 0.000 1.010 91 L CA -0.579 54.237 54.840 -0.040 0.000 0.812 91 L CB 1.445 43.464 42.059 -0.067 0.000 1.331 91 L HN 0.670 nan 8.230 nan 0.000 0.450 92 K N 0.798 121.177 120.400 -0.035 0.000 2.579 92 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 92 K C -2.898 173.692 176.600 -0.017 0.000 0.950 92 K CA -1.239 55.035 56.287 -0.021 0.000 0.862 92 K CB 2.030 34.527 32.500 -0.006 0.000 1.317 92 K HN 0.246 nan 8.250 nan 0.000 0.436 93 P HA 0.063 nan 4.420 nan 0.000 0.265 93 P C -1.229 176.071 177.300 0.000 0.000 1.193 93 P CA -0.083 63.015 63.100 -0.004 0.000 0.765 93 P CB 1.128 32.836 31.700 0.014 0.000 0.823 94 A N 2.755 125.574 122.820 -0.001 0.000 2.386 94 A HA 0.688 5.008 4.320 -0.000 0.000 0.311 94 A C -0.123 177.462 177.584 0.002 0.000 1.068 94 A CA -0.776 51.261 52.037 0.000 0.000 0.743 94 A CB 1.403 20.402 19.000 -0.002 0.000 1.258 94 A HN 0.574 nan 8.150 nan 0.000 0.429 95 A N 2.655 125.477 122.820 0.003 0.000 2.483 95 A HA 0.573 4.893 4.320 -0.000 0.000 0.238 95 A C -2.370 175.216 177.584 0.002 0.000 1.070 95 A CA -0.921 51.118 52.037 0.004 0.000 0.770 95 A CB -0.723 18.279 19.000 0.004 0.000 1.008 95 A HN 0.557 nan 8.150 nan 0.000 0.497 96 P HA 0.224 nan 4.420 nan 0.000 0.265 96 P C 0.976 178.277 177.300 0.002 0.000 1.187 96 P CA 1.930 65.031 63.100 0.002 0.000 0.766 96 P CB 0.491 32.193 31.700 0.003 0.000 0.820 97 G N 1.150 109.951 108.800 0.001 0.000 2.157 97 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 97 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 97 G C 0.996 175.896 174.900 0.001 0.000 0.979 97 G CA 0.570 45.671 45.100 0.001 0.000 0.650 97 G HN 0.488 nan 8.290 nan 0.000 0.529 98 T N -0.096 114.458 114.554 0.000 0.000 2.671 98 T HA 0.473 4.823 4.350 -0.000 0.000 0.250 98 T C 1.447 176.147 174.700 -0.001 0.000 1.068 98 T CA 2.096 64.195 62.100 -0.000 0.000 1.177 98 T CB -0.213 68.654 68.868 -0.001 0.000 0.876 98 T HN 2.150 nan 8.240 nan 0.000 0.405 99 G N -0.015 108.784 108.800 -0.002 0.000 2.528 99 G HA2 0.022 3.982 3.960 -0.000 0.000 0.681 99 G HA3 0.022 3.982 3.960 -0.000 0.000 0.681 99 G C -0.836 174.061 174.900 -0.004 0.000 1.340 99 G CA -0.892 44.207 45.100 -0.002 0.000 0.855 99 G HN 0.340 nan 8.290 nan 0.000 0.649 100 V N 2.525 122.436 119.914 -0.005 0.000 2.302 100 V HA 0.272 4.392 4.120 -0.000 0.000 0.244 100 V C 1.340 177.430 176.094 -0.006 0.000 1.160 100 V CA 0.327 62.623 62.300 -0.007 0.000 1.127 100 V CB -0.545 31.273 31.823 -0.008 0.000 1.253 100 V HN 0.756 nan 8.190 nan 0.000 0.496 101 I N 2.380 122.946 120.570 -0.006 0.000 2.301 101 I HA 0.867 5.037 4.170 -0.000 0.000 0.292 101 I C 0.164 176.277 176.117 -0.006 0.000 1.046 101 I CA 0.051 61.348 61.300 -0.005 0.000 1.282 101 I CB 0.746 38.744 38.000 -0.004 0.000 1.409 101 I HN 0.482 nan 8.210 nan 0.000 0.484 102 A N 4.255 127.071 122.820 -0.005 0.000 2.511 102 A HA 0.786 5.106 4.320 -0.000 0.000 0.293 102 A C -0.165 177.417 177.584 -0.004 0.000 1.098 102 A CA -0.298 51.735 52.037 -0.006 0.000 0.643 102 A CB 0.296 19.291 19.000 -0.010 0.000 1.302 102 A HN 0.894 nan 8.150 nan 0.000 0.446 103 G N -1.250 107.548 108.800 -0.003 0.000 2.667 103 G HA2 0.559 4.519 3.960 -0.000 0.000 0.250 103 G HA3 0.559 4.519 3.960 -0.000 0.000 0.250 103 G C 1.175 176.074 174.900 -0.002 0.000 1.212 103 G CA 0.518 45.617 45.100 -0.001 0.000 0.874 103 G HN 1.910 nan 8.290 nan 0.000 0.561 104 A N 0.062 122.882 122.820 0.000 0.000 1.940 104 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 104 A C 2.495 180.079 177.584 -0.001 0.000 1.176 104 A CA 2.078 54.115 52.037 0.001 0.000 0.631 104 A CB -0.512 18.490 19.000 0.004 0.000 0.814 104 A HN 0.517 nan 8.150 nan 0.000 0.446 105 V N 0.868 120.780 119.914 -0.003 0.000 2.239 105 V HA -0.105 4.015 4.120 -0.000 0.000 0.242 105 V C -0.196 175.890 176.094 -0.014 0.000 1.038 105 V CA 2.123 64.419 62.300 -0.008 0.000 1.002 105 V CB -1.458 30.360 31.823 -0.008 0.000 0.641 105 V HN 0.447 nan 8.190 nan 0.000 0.449 106 P HA -0.176 nan 4.420 nan 0.000 0.225 106 P C 1.518 178.806 177.300 -0.019 0.000 1.148 106 P CA 1.339 64.426 63.100 -0.020 0.000 0.779 106 P CB -0.064 31.626 31.700 -0.017 0.000 0.780 107 R N 0.820 121.312 120.500 -0.013 0.000 2.070 107 R HA -0.077 4.262 4.340 -0.000 0.000 0.233 107 R C 2.306 178.599 176.300 -0.012 0.000 1.137 107 R CA 1.811 57.904 56.100 -0.011 0.000 0.945 107 R CB -1.031 29.265 30.300 -0.006 0.000 0.845 107 R HN 0.030 nan 8.270 nan 0.000 0.430 108 A N 1.586 124.400 122.820 -0.010 0.000 1.933 108 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 108 A C 2.157 179.731 177.584 -0.017 0.000 1.175 108 A CA 1.326 53.357 52.037 -0.009 0.000 0.628 108 A CB -0.496 18.501 19.000 -0.005 0.000 0.814 108 A HN 0.355 nan 8.150 nan 0.000 0.444 109 I N 0.113 120.667 120.570 -0.026 0.000 2.058 109 I HA -0.260 3.910 4.170 -0.000 0.000 0.235 109 I C 2.507 178.601 176.117 -0.038 0.000 1.053 109 I CA 1.596 62.873 61.300 -0.039 0.000 1.313 109 I CB -1.454 36.517 38.000 -0.048 0.000 1.039 109 I HN 0.315 nan 8.210 nan 0.000 0.396 110 L N 0.090 121.293 121.223 -0.034 0.000 2.201 110 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 110 L C 2.498 179.354 176.870 -0.023 0.000 1.105 110 L CA 1.033 55.854 54.840 -0.032 0.000 0.775 110 L CB -0.655 41.385 42.059 -0.031 0.000 0.913 110 L HN 0.377 nan 8.230 nan 0.000 0.440 111 E N 1.200 121.389 120.200 -0.017 0.000 2.031 111 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 111 E C 2.238 178.834 176.600 -0.007 0.000 0.994 111 E CA 1.153 57.548 56.400 -0.010 0.000 0.800 111 E CB -0.047 29.650 29.700 -0.005 0.000 0.752 111 E HN 0.476 nan 8.360 nan 0.000 0.447 112 L N 0.271 121.488 121.223 -0.010 0.000 2.551 112 L HA -0.011 4.329 4.340 -0.000 0.000 0.228 112 L C 2.163 179.022 176.870 -0.019 0.000 1.153 112 L CA 0.427 55.263 54.840 -0.007 0.000 0.851 112 L CB -0.178 41.875 42.059 -0.010 0.000 0.959 112 L HN 0.200 nan 8.230 nan 0.000 0.451 113 A N -0.327 122.476 122.820 -0.028 0.000 2.238 113 A HA 0.288 4.608 4.320 -0.000 0.000 0.208 113 A C 1.827 179.399 177.584 -0.020 0.000 1.177 113 A CA 0.742 52.758 52.037 -0.035 0.000 0.804 113 A CB -0.291 18.683 19.000 -0.043 0.000 0.823 113 A HN 0.490 nan 8.150 nan 0.000 0.482 114 G N -1.408 107.386 108.800 -0.009 0.000 2.159 114 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 114 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 114 G C 0.253 175.151 174.900 -0.004 0.000 0.977 114 G CA 0.164 45.264 45.100 -0.001 0.000 0.652 114 G HN 0.785 nan 8.290 nan 0.000 0.531 115 V N 0.850 120.758 119.914 -0.011 0.000 2.924 115 V HA 0.571 4.691 4.120 -0.000 0.000 0.305 115 V C 1.491 177.581 176.094 -0.008 0.000 1.073 115 V CA 1.281 63.574 62.300 -0.012 0.000 1.098 115 V CB 1.410 33.221 31.823 -0.019 0.000 1.000 115 V HN 0.911 nan 8.190 nan 0.000 0.484 116 T N -2.471 112.079 114.554 -0.006 0.000 3.131 116 T HA 0.240 4.590 4.350 -0.000 0.000 0.283 116 T C -0.195 174.502 174.700 -0.004 0.000 0.906 116 T CA -0.225 61.872 62.100 -0.004 0.000 0.882 116 T CB 0.294 69.161 68.868 -0.001 0.000 1.208 116 T HN 0.609 nan 8.240 nan 0.000 0.561 117 D N 0.935 121.331 120.400 -0.006 0.000 2.763 117 D HA 0.638 5.278 4.640 -0.000 0.000 0.235 117 D C -1.631 174.663 176.300 -0.010 0.000 1.334 117 D CA -0.246 53.750 54.000 -0.006 0.000 0.950 117 D CB 2.454 43.252 40.800 -0.003 0.000 1.433 117 D HN 0.279 nan 8.370 nan 0.000 0.580 118 I N 1.487 122.051 120.570 -0.011 0.000 2.739 118 I HA 0.206 4.375 4.170 -0.000 0.000 0.287 118 I C -2.039 174.070 176.117 -0.013 0.000 1.558 118 I CA -0.279 61.011 61.300 -0.016 0.000 1.050 118 I CB 1.644 39.630 38.000 -0.023 0.000 1.432 118 I HN 0.278 nan 8.210 nan 0.000 0.432 119 L N 7.124 128.339 121.223 -0.013 0.000 2.275 119 L HA 0.827 5.167 4.340 -0.000 0.000 0.288 119 L C -0.061 176.801 176.870 -0.013 0.000 1.046 119 L CA -0.274 54.560 54.840 -0.010 0.000 0.805 119 L CB 1.433 43.488 42.059 -0.006 0.000 1.193 119 L HN 0.770 nan 8.230 nan 0.000 0.426 120 T N 0.192 114.740 114.554 -0.010 0.000 2.792 120 T HA 0.685 5.034 4.350 -0.000 0.000 0.303 120 T C -1.014 173.683 174.700 -0.006 0.000 1.310 120 T CA -1.025 61.069 62.100 -0.011 0.000 1.007 120 T CB 2.661 71.520 68.868 -0.015 0.000 1.335 120 T HN 0.595 nan 8.240 nan 0.000 0.504 121 K N 0.283 120.681 120.400 -0.004 0.000 2.583 121 K HA 0.325 4.645 4.320 -0.000 0.000 0.260 121 K C -1.540 175.062 176.600 0.003 0.000 0.931 121 K CA -0.495 55.791 56.287 -0.000 0.000 0.849 121 K CB 1.966 34.467 32.500 0.000 0.000 1.347 121 K HN 0.804 nan 8.250 nan 0.000 0.425 122 E N 3.539 123.742 120.200 0.005 0.000 2.331 122 E HA 0.405 4.755 4.350 -0.000 0.000 0.272 122 E C -0.522 176.083 176.600 0.008 0.000 1.036 122 E CA -0.472 55.933 56.400 0.009 0.000 0.864 122 E CB 1.162 30.868 29.700 0.010 0.000 1.035 122 E HN 0.309 nan 8.360 nan 0.000 0.408 123 L N 0.910 122.139 121.223 0.011 0.000 2.359 123 L HA 0.519 4.859 4.340 -0.000 0.000 0.256 123 L C 1.004 177.878 176.870 0.006 0.000 1.026 123 L CA -0.648 54.196 54.840 0.007 0.000 0.828 123 L CB 1.733 43.796 42.059 0.007 0.000 1.406 123 L HN 0.859 nan 8.230 nan 0.000 0.413 124 G N 0.886 109.687 108.800 0.000 0.000 2.634 124 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.318 124 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.318 124 G C 0.315 175.212 174.900 -0.006 0.000 1.207 124 G CA 0.489 45.586 45.100 -0.005 0.000 0.987 124 G HN 0.780 nan 8.290 nan 0.000 0.547 125 S N -0.033 115.663 115.700 -0.008 0.000 2.596 125 S HA 0.563 5.033 4.470 -0.000 0.000 0.260 125 S C 1.146 175.749 174.600 0.006 0.000 1.336 125 S CA 0.985 59.181 58.200 -0.006 0.000 0.993 125 S CB 0.771 63.962 63.200 -0.015 0.000 0.923 125 S HN 0.679 nan 8.310 nan 0.000 0.567 126 R N 0.759 121.262 120.500 0.005 0.000 2.527 126 R HA 0.194 4.534 4.340 -0.000 0.000 0.402 126 R C -0.452 175.854 176.300 0.009 0.000 0.933 126 R CA -0.386 55.719 56.100 0.010 0.000 1.171 126 R CB 0.078 30.381 30.300 0.005 0.000 1.612 126 R HN 0.615 nan 8.270 nan 0.000 0.546 127 N N 2.380 121.085 118.700 0.008 0.000 2.411 127 N HA -0.021 4.719 4.740 -0.000 0.000 0.265 127 N C -1.828 173.686 175.510 0.006 0.000 1.266 127 N CA -1.040 52.011 53.050 0.002 0.000 0.889 127 N CB 1.329 39.813 38.487 -0.005 0.000 1.069 127 N HN -0.110 nan 8.380 nan 0.000 0.476 128 P HA -0.167 nan 4.420 nan 0.000 0.216 128 P C 1.518 178.805 177.300 -0.022 0.000 1.157 128 P CA 1.420 64.514 63.100 -0.010 0.000 0.880 128 P CB 0.222 31.914 31.700 -0.015 0.000 0.791 129 I N -0.988 119.547 120.570 -0.058 0.000 2.163 129 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 129 I C 1.913 178.054 176.117 0.041 0.000 1.085 129 I CA 1.574 62.818 61.300 -0.094 0.000 1.347 129 I CB -0.774 37.092 38.000 -0.223 0.000 1.044 129 I HN -0.034 nan 8.210 nan 0.000 0.408 130 N N 0.820 119.558 118.700 0.063 0.000 2.244 130 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 130 N C 1.774 177.396 175.510 0.187 0.000 1.016 130 N CA 1.108 54.281 53.050 0.205 0.000 0.866 130 N CB -0.195 38.415 38.487 0.206 0.000 0.980 130 N HN 0.259 nan 8.380 nan 0.000 0.430 131 I N 1.136 121.764 120.570 0.097 0.000 2.361 131 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 131 I C 2.203 178.337 176.117 0.029 0.000 1.133 131 I CA 0.468 61.805 61.300 0.061 0.000 1.413 131 I CB -1.441 36.577 38.000 0.030 0.000 1.073 131 I HN 0.004 nan 8.210 nan 0.000 0.424 132 A N 0.584 123.418 122.820 0.024 0.000 1.835 132 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 132 A C 2.231 179.759 177.584 -0.093 0.000 1.199 132 A CA 1.384 53.398 52.037 -0.039 0.000 0.615 132 A CB -1.271 17.693 19.000 -0.060 0.000 0.838 132 A HN 0.324 nan 8.150 nan 0.000 0.444 133 Y N 0.249 120.388 120.300 -0.269 0.000 2.181 133 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 133 Y C 2.906 178.570 175.900 -0.394 0.000 1.179 133 Y CA 1.035 58.874 58.100 -0.435 0.000 1.179 133 Y CB -0.717 37.226 38.460 -0.861 0.000 0.973 133 Y HN 0.353 nan 8.280 nan 0.000 0.519 134 A N -0.438 122.310 122.820 -0.121 0.000 1.858 134 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 134 A C 2.333 179.891 177.584 -0.045 0.000 1.190 134 A CA 2.399 54.416 52.037 -0.034 0.000 0.617 134 A CB -1.299 17.741 19.000 0.068 0.000 0.827 134 A HN 0.418 nan 8.150 nan 0.000 0.443 135 T N 0.294 114.818 114.554 -0.050 0.000 2.720 135 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 135 T C 1.979 176.631 174.700 -0.079 0.000 1.037 135 T CA 1.726 63.792 62.100 -0.056 0.000 1.144 135 T CB -0.292 68.543 68.868 -0.055 0.000 0.864 135 T HN 0.281 nan 8.240 nan 0.000 0.444 136 M N 1.162 120.694 119.600 -0.114 0.000 2.059 136 M HA -0.006 4.474 4.480 -0.000 0.000 0.259 136 M C 2.360 178.600 176.300 -0.100 0.000 1.072 136 M CA 1.343 56.566 55.300 -0.129 0.000 1.117 136 M CB -1.243 31.238 32.600 -0.198 0.000 1.320 136 M HN 0.124 nan 8.290 nan 0.000 0.408 137 E N 0.236 120.377 120.200 -0.097 0.000 2.209 137 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 137 E C 1.966 178.546 176.600 -0.034 0.000 0.993 137 E CA 1.231 57.597 56.400 -0.058 0.000 0.819 137 E CB -0.040 29.633 29.700 -0.045 0.000 0.745 137 E HN 0.455 nan 8.360 nan 0.000 0.477 138 A N 0.883 123.679 122.820 -0.040 0.000 1.855 138 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 138 A C 2.364 179.920 177.584 -0.047 0.000 1.191 138 A CA 1.156 53.172 52.037 -0.034 0.000 0.613 138 A CB -0.749 18.228 19.000 -0.039 0.000 0.829 138 A HN 0.243 nan 8.150 nan 0.000 0.442 139 L N -1.126 120.062 121.223 -0.059 0.000 2.083 139 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 139 L C 2.698 179.544 176.870 -0.040 0.000 1.083 139 L CA 1.665 56.469 54.840 -0.060 0.000 0.752 139 L CB -0.517 41.502 42.059 -0.067 0.000 0.899 139 L HN 0.401 nan 8.230 nan 0.000 0.433 140 R N 0.215 120.692 120.500 -0.038 0.000 2.241 140 R HA -0.140 4.200 4.340 -0.000 0.000 0.224 140 R C 1.958 178.258 176.300 -0.001 0.000 1.101 140 R CA 1.014 57.100 56.100 -0.024 0.000 0.995 140 R CB 0.084 30.366 30.300 -0.030 0.000 0.870 140 R HN 0.512 nan 8.270 nan 0.000 0.463 141 Q N -0.292 119.512 119.800 0.006 0.000 2.356 141 Q HA 0.144 4.484 4.340 -0.000 0.000 0.205 141 Q C 0.025 176.074 176.000 0.081 0.000 0.901 141 Q CA -0.214 55.611 55.803 0.036 0.000 0.938 141 Q CB 0.519 29.279 28.738 0.037 0.000 1.081 141 Q HN 0.279 nan 8.270 nan 0.000 0.517 142 L N 1.933 123.190 121.223 0.056 0.000 2.506 142 L HA 0.046 4.386 4.340 -0.000 0.000 0.281 142 L C 0.223 177.213 176.870 0.200 0.000 1.228 142 L CA 0.432 55.350 54.840 0.130 0.000 0.850 142 L CB 0.220 42.285 42.059 0.009 0.000 1.110 142 L HN 0.027 nan 8.230 nan 0.000 0.496 143 R N 0.869 121.582 120.500 0.355 0.000 2.510 143 R HA 0.258 4.598 4.340 -0.000 0.000 0.287 143 R C -0.381 175.947 176.300 0.048 0.000 1.084 143 R CA -0.633 55.529 56.100 0.104 0.000 0.934 143 R CB 1.635 31.931 30.300 -0.006 0.000 1.201 143 R HN 0.758 nan 8.270 nan 0.000 0.431 144 T N -0.945 113.633 114.554 0.040 0.000 2.766 144 T HA 0.051 4.401 4.350 -0.000 0.000 0.295 144 T C 1.419 176.106 174.700 -0.021 0.000 1.024 144 T CA -0.248 61.865 62.100 0.022 0.000 1.018 144 T CB 1.042 69.924 68.868 0.023 0.000 1.002 144 T HN 0.482 nan 8.240 nan 0.000 0.532 145 K N 1.301 121.690 120.400 -0.018 0.000 2.103 145 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 145 K C 2.310 178.897 176.600 -0.022 0.000 1.048 145 K CA 2.026 58.295 56.287 -0.029 0.000 0.930 145 K CB -1.156 31.334 32.500 -0.017 0.000 0.716 145 K HN 0.740 nan 8.250 nan 0.000 0.444 146 A N 0.723 123.537 122.820 -0.011 0.000 1.898 146 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 146 A C 1.743 179.321 177.584 -0.010 0.000 1.181 146 A CA 1.935 53.967 52.037 -0.008 0.000 0.620 146 A CB -0.762 18.237 19.000 -0.002 0.000 0.819 146 A HN 0.441 nan 8.150 nan 0.000 0.442 147 D N -0.219 120.176 120.400 -0.009 0.000 2.123 147 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 147 D C 1.984 178.274 176.300 -0.016 0.000 0.992 147 D CA 1.405 55.400 54.000 -0.008 0.000 0.833 147 D CB -0.424 40.375 40.800 -0.001 0.000 0.954 147 D HN 0.227 nan 8.370 nan 0.000 0.455 148 V N 1.682 121.579 119.914 -0.029 0.000 2.244 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 148 V C 2.389 178.468 176.094 -0.025 0.000 1.042 148 V CA 2.122 64.401 62.300 -0.036 0.000 1.006 148 V CB -0.806 30.981 31.823 -0.059 0.000 0.641 148 V HN 0.375 nan 8.190 nan 0.000 0.446 149 E N 1.025 121.211 120.200 -0.023 0.000 2.265 149 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 149 E C 2.282 178.875 176.600 -0.011 0.000 0.996 149 E CA 1.288 57.678 56.400 -0.016 0.000 0.832 149 E CB -0.412 29.279 29.700 -0.015 0.000 0.756 149 E HN 0.561 nan 8.360 nan 0.000 0.491 150 R N 1.384 121.878 120.500 -0.010 0.000 2.073 150 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 150 R C 2.338 178.634 176.300 -0.006 0.000 1.134 150 R CA 1.436 57.532 56.100 -0.007 0.000 0.952 150 R CB -0.218 30.080 30.300 -0.005 0.000 0.850 150 R HN 0.276 nan 8.270 nan 0.000 0.433 151 L N -0.194 121.025 121.223 -0.007 0.000 2.131 151 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 151 L C 2.840 179.706 176.870 -0.007 0.000 1.087 151 L CA 0.938 55.775 54.840 -0.006 0.000 0.767 151 L CB -0.412 41.643 42.059 -0.006 0.000 0.917 151 L HN 0.179 nan 8.230 nan 0.000 0.441 152 R N 0.499 120.994 120.500 -0.009 0.000 2.189 152 R HA -0.149 4.191 4.340 -0.000 0.000 0.218 152 R C 2.136 178.431 176.300 -0.007 0.000 1.074 152 R CA 0.836 56.930 56.100 -0.009 0.000 0.991 152 R CB 0.154 30.447 30.300 -0.013 0.000 0.883 152 R HN 0.079 nan 8.270 nan 0.000 0.457 153 K N -0.056 120.340 120.400 -0.007 0.000 1.963 153 K HA -0.058 4.262 4.320 -0.000 0.000 0.216 153 K C 0.948 177.546 176.600 -0.004 0.000 1.045 153 K CA 1.964 58.248 56.287 -0.005 0.000 0.954 153 K CB -0.618 31.879 32.500 -0.004 0.000 0.732 153 K HN 0.285 nan 8.250 nan 0.000 0.442 154 G N 1.081 109.879 108.800 -0.003 0.000 2.258 154 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.274 154 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.274 154 G C -0.042 174.858 174.900 -0.001 0.000 1.021 154 G CA 0.873 45.972 45.100 -0.002 0.000 0.798 154 G HN 0.500 nan 8.290 nan 0.000 0.507 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440