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 3mr8_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 40.685 40.800 -0.191 0.000 0.688 6 F N 1.542 121.493 119.950 0.002 0.000 2.472 6 F HA 0.374 4.901 4.527 -0.000 0.000 0.312 6 F C 1.516 177.317 175.800 0.001 0.000 1.256 6 F CA -0.406 57.594 58.000 -0.000 0.000 1.275 6 F CB 0.341 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 0.981 121.307 120.200 0.211 0.000 2.398 7 E HA 0.076 4.426 4.350 0.000 0.000 0.263 7 E C -0.797 175.862 176.600 0.099 0.000 1.046 7 E CA -0.044 56.423 56.400 0.112 0.000 0.908 7 E CB 0.553 30.302 29.700 0.081 0.000 0.963 7 E HN 0.485 nan 8.360 nan 0.000 0.431 8 E N 3.494 123.734 120.200 0.067 0.000 2.314 8 E HA 0.386 4.736 4.350 0.000 0.000 0.272 8 E C -1.535 175.089 176.600 0.040 0.000 0.884 8 E CA -0.750 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 4.881 125.301 120.400 0.034 0.000 2.575 9 K HA 0.164 4.484 4.320 0.000 0.000 0.255 9 K C -0.193 176.425 176.600 0.029 0.000 0.953 9 K CA -0.709 55.595 56.287 0.028 0.000 0.840 9 K CB 1.008 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 4.339 123.959 119.600 0.034 0.000 2.202 10 M HA 0.204 4.684 4.480 0.000 0.000 0.316 10 M C -0.127 176.194 176.300 0.035 0.000 1.138 10 M CA 0.113 55.439 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 0.801 121.396 120.570 0.042 0.000 2.685 11 I HA 0.245 4.415 4.170 0.000 0.000 0.251 11 I C 0.646 176.785 176.117 0.038 0.000 1.102 11 I CA 0.842 62.160 61.300 0.030 0.000 1.442 11 I CB -0.393 37.619 38.000 0.020 0.000 1.194 11 I HN 0.745 nan 8.210 nan 0.000 0.448 12 L N -0.557 120.700 121.223 0.057 0.000 2.775 12 L HA 0.572 4.912 4.340 0.000 0.000 0.263 12 L C -1.734 175.196 176.870 0.101 0.000 1.017 12 L CA -0.870 54.008 54.840 0.064 0.000 0.891 12 L CB 1.811 43.901 42.059 0.050 0.000 1.482 12 L HN -0.064 nan 8.230 nan 0.000 0.410 13 I N 1.912 122.545 120.570 0.105 0.000 2.531 13 I HA 0.506 4.676 4.170 0.000 0.000 0.283 13 I C 0.343 176.557 176.117 0.163 0.000 1.083 13 I CA -0.222 61.165 61.300 0.145 0.000 1.071 13 I CB 1.613 39.683 38.000 0.116 0.000 1.210 13 I HN 0.803 nan 8.210 nan 0.000 0.450 14 R N 4.634 125.245 120.500 0.186 0.000 2.517 14 R HA 0.717 5.057 4.340 0.000 0.000 0.250 14 R C -0.037 176.384 176.300 0.203 0.000 1.213 14 R CA -0.932 55.267 56.100 0.165 0.000 1.146 14 R CB 1.021 31.401 30.300 0.133 0.000 1.279 14 R HN 0.514 nan 8.270 nan 0.000 0.597 15 R N 0.993 121.566 120.500 0.121 0.000 2.718 15 R HA 0.104 4.444 4.340 0.000 0.000 0.266 15 R C -0.912 175.407 176.300 0.031 0.000 1.776 15 R CA -0.186 55.912 56.100 -0.003 0.000 1.567 15 R CB 1.031 31.313 30.300 -0.030 0.000 1.336 15 R HN 0.865 nan 8.270 nan 0.000 0.619 16 T N 0.228 114.793 114.554 0.019 0.000 2.802 16 T HA 0.606 4.956 4.350 0.000 0.000 0.305 16 T C 0.052 174.737 174.700 -0.024 0.000 1.053 16 T CA 0.179 62.289 62.100 0.017 0.000 1.058 16 T CB 1.248 70.127 68.868 0.018 0.000 0.988 16 T HN 0.553 nan 8.240 nan 0.000 0.539 17 A N 2.782 125.530 122.820 -0.119 0.000 2.552 17 A HA 0.864 5.184 4.320 0.000 0.000 0.288 17 A C -0.870 176.553 177.584 -0.268 0.000 1.193 17 A CA -1.143 50.677 52.037 -0.361 0.000 0.713 17 A CB 1.469 20.045 19.000 -0.707 0.000 1.305 17 A HN 0.896 nan 8.150 nan 0.000 0.424 18 R N 0.103 120.407 120.500 -0.326 0.000 2.673 18 R HA 0.562 4.902 4.340 0.000 0.000 0.281 18 R C -1.171 175.009 176.300 -0.201 0.000 0.991 18 R CA -0.894 55.086 56.100 -0.200 0.000 0.896 18 R CB 1.771 31.983 30.300 -0.146 0.000 1.201 18 R HN 0.613 nan 8.270 nan 0.000 0.457 19 M N 2.318 121.837 119.600 -0.135 0.000 2.249 19 M HA 0.304 4.784 4.480 0.000 0.000 0.351 19 M C -0.203 176.048 176.300 -0.083 0.000 1.180 19 M CA 0.215 55.450 55.300 -0.108 0.000 1.127 19 M CB 1.098 33.651 32.600 -0.079 0.000 1.546 19 M HN 0.501 nan 8.290 nan 0.000 0.461 20 Q N 1.595 121.352 119.800 -0.072 0.000 2.468 20 Q HA 0.442 4.782 4.340 0.000 0.000 0.263 20 Q C -1.620 174.356 176.000 -0.039 0.000 0.979 20 Q CA -0.405 55.367 55.803 -0.052 0.000 0.932 20 Q CB 2.033 30.739 28.738 -0.053 0.000 1.462 20 Q HN 0.875 nan 8.270 nan 0.000 0.403 21 A N 1.298 124.101 122.820 -0.028 0.000 2.600 21 A HA 0.345 4.665 4.320 0.000 0.000 0.244 21 A C 1.292 178.865 177.584 -0.017 0.000 1.016 21 A CA 1.970 53.994 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 1.363 110.155 108.800 -0.014 0.000 2.358 22 G HA2 0.206 4.166 3.960 0.000 0.000 0.224 22 G HA3 0.206 4.166 3.960 0.000 0.000 0.224 22 G C 1.234 176.129 174.900 -0.009 0.000 1.073 22 G CA 0.790 45.885 45.100 -0.008 0.000 0.635 22 G HN 2.697 nan 8.290 nan 0.000 0.509 23 G N -0.677 108.111 108.800 -0.020 0.000 2.510 23 G HA2 0.724 4.684 3.960 0.000 0.000 0.277 23 G HA3 0.724 4.684 3.960 0.000 0.000 0.277 23 G C -1.253 173.606 174.900 -0.067 0.000 1.223 23 G CA 0.338 45.423 45.100 -0.026 0.000 0.887 23 G HN 1.347 nan 8.290 nan 0.000 0.485 24 R N 0.175 120.615 120.500 -0.099 0.000 2.569 24 R HA 0.690 5.031 4.340 0.000 0.000 0.293 24 R C -0.847 175.231 176.300 -0.371 0.000 1.186 24 R CA -0.907 55.047 56.100 -0.244 0.000 0.956 24 R CB 1.771 31.890 30.300 -0.302 0.000 1.196 24 R HN 0.337 nan 8.270 nan 0.000 0.444 25 R N 1.772 122.093 120.500 -0.297 0.000 2.583 25 R HA 0.517 4.857 4.340 0.000 0.000 0.268 25 R C -0.670 175.350 176.300 -0.466 0.000 1.101 25 R CA 0.061 56.039 56.100 -0.205 0.000 1.180 25 R CB 0.408 30.674 30.300 -0.058 0.000 1.128 25 R HN 0.435 nan 8.270 nan 0.000 0.568 26 F N -0.669 119.216 119.950 -0.108 0.000 2.598 26 F HA 0.602 5.129 4.527 0.000 0.000 0.327 26 F C 0.162 175.823 175.800 -0.230 0.000 1.057 26 F CA -0.799 57.060 58.000 -0.235 0.000 0.957 26 F CB 1.806 40.553 39.000 -0.421 0.000 1.278 26 F HN 0.011 nan 8.300 nan 0.000 0.484 27 R N 1.503 121.934 120.500 -0.114 0.000 2.569 27 R HA 0.345 4.685 4.340 0.000 0.000 0.293 27 R C -1.857 174.385 176.300 -0.098 0.000 1.186 27 R CA -0.565 55.500 56.100 -0.058 0.000 0.956 27 R CB 1.256 31.550 30.300 -0.009 0.000 1.196 27 R HN 0.410 nan 8.270 nan 0.000 0.444 28 F N 0.782 120.785 119.950 0.090 0.000 2.429 28 F HA 0.428 4.955 4.527 0.000 0.000 0.348 28 F C 1.477 177.307 175.800 0.049 0.000 1.109 28 F CA 0.053 58.098 58.000 0.075 0.000 1.232 28 F CB 1.023 40.053 39.000 0.050 0.000 1.157 28 F HN 0.428 nan 8.300 nan 0.000 0.564 29 G N 0.461 109.413 108.800 0.253 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 -1.799 173.266 174.900 0.275 0.000 1.203 29 G CA -0.923 44.299 45.100 0.203 0.000 0.954 29 G HN 0.903 nan 8.290 nan 0.000 0.480 30 A N 1.801 124.766 122.820 0.243 0.000 2.402 30 A HA 0.645 4.965 4.320 0.000 0.000 0.291 30 A C -0.965 176.828 177.584 0.348 0.000 1.051 30 A CA -0.486 51.699 52.037 0.246 0.000 0.716 30 A CB 1.307 20.387 19.000 0.135 0.000 1.223 30 A HN 0.821 nan 8.150 nan 0.000 0.425 31 L N 3.334 124.748 121.223 0.319 0.000 2.312 31 L HA 0.778 5.118 4.340 0.000 0.000 0.281 31 L C -1.019 175.934 176.870 0.138 0.000 1.070 31 L CA -0.460 54.535 54.840 0.258 0.000 0.805 31 L CB 1.360 43.481 42.059 0.104 0.000 1.174 31 L HN 0.522 nan 8.230 nan 0.000 0.434 32 V N 4.458 124.439 119.914 0.111 0.000 3.049 32 V HA 0.577 4.697 4.120 0.000 0.000 0.309 32 V C -0.739 175.376 176.094 0.035 0.000 1.148 32 V CA -0.650 61.691 62.300 0.069 0.000 0.990 32 V CB 2.400 34.270 31.823 0.079 0.000 1.039 32 V HN 0.482 nan 8.190 nan 0.000 0.430 33 V N 2.360 122.284 119.914 0.017 0.000 2.962 33 V HA 0.742 4.862 4.120 0.000 0.000 0.313 33 V C -0.786 175.305 176.094 -0.005 0.000 1.099 33 V CA -0.663 61.631 62.300 -0.011 0.000 0.971 33 V CB 2.300 34.108 31.823 -0.026 0.000 1.028 33 V HN 0.620 nan 8.190 nan 0.000 0.430 34 V N 1.122 121.018 119.914 -0.030 0.000 2.914 34 V HA 1.033 5.153 4.120 0.000 0.000 0.314 34 V C 0.234 176.282 176.094 -0.076 0.000 1.084 34 V CA -0.095 62.191 62.300 -0.023 0.000 0.963 34 V CB 2.048 33.860 31.823 -0.017 0.000 1.025 34 V HN 1.206 nan 8.190 nan 0.000 0.432 35 G N 1.384 110.164 108.800 -0.034 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 -0.343 174.600 174.900 0.072 0.000 1.481 35 G CA -0.020 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 0.963 121.432 120.400 0.116 0.000 2.363 36 D HA -0.048 4.592 4.640 0.000 0.000 0.226 36 D C 1.016 177.388 176.300 0.120 0.000 1.020 36 D CA -0.249 53.916 54.000 0.274 0.000 0.892 36 D CB 0.061 41.127 40.800 0.444 0.000 0.900 36 D HN 0.643 nan 8.370 nan 0.000 0.531 37 R N -0.498 120.036 120.500 0.058 0.000 3.532 37 R HA -0.193 4.148 4.340 0.000 0.000 0.284 37 R C -0.434 175.883 176.300 0.028 0.000 1.140 37 R CA 0.803 56.922 56.100 0.032 0.000 0.768 37 R CB -2.436 27.885 30.300 0.034 0.000 1.252 37 R HN 0.514 nan 8.270 nan 0.000 0.454 38 Q N -1.264 118.550 119.800 0.023 0.000 3.091 38 Q HA 0.263 4.603 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 56.373 55.803 0.019 0.000 0.955 38 Q CB 0.617 29.376 28.738 0.035 0.000 1.533 38 Q HN 0.360 nan 8.270 nan 0.000 0.472 39 G N 2.627 111.417 108.800 -0.017 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 0.028 174.886 174.900 -0.069 0.000 1.300 39 G CA 0.398 45.479 45.100 -0.031 0.000 0.867 39 G HN 0.473 nan 8.290 nan 0.000 0.533 40 R N 1.043 121.491 120.500 -0.088 0.000 2.351 40 R HA 0.493 4.833 4.340 0.000 0.000 0.318 40 R C 0.254 176.381 176.300 -0.288 0.000 1.055 40 R CA 0.805 56.778 56.100 -0.212 0.000 0.968 40 R CB 0.438 30.575 30.300 -0.272 0.000 0.974 40 R HN 1.261 nan 8.270 nan 0.000 0.439 41 V N -1.079 118.673 119.914 -0.270 0.000 3.077 41 V HA 0.907 5.027 4.120 0.000 0.000 0.299 41 V C -0.218 175.749 176.094 -0.211 0.000 1.276 41 V CA -1.078 61.082 62.300 -0.233 0.000 0.993 41 V CB 2.310 34.048 31.823 -0.142 0.000 1.076 41 V HN 0.743 nan 8.190 nan 0.000 0.434 42 G N 1.903 110.589 108.800 -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 -0.773 44.235 45.100 -0.153 0.000 0.991 42 G HN 1.260 nan 8.290 nan 0.000 0.509 43 L N 1.297 122.447 121.223 -0.121 0.000 2.330 43 L HA 0.983 5.323 4.340 0.000 0.000 0.271 43 L C 0.248 177.066 176.870 -0.088 0.000 1.013 43 L CA -0.479 54.292 54.840 -0.113 0.000 0.816 43 L CB 2.168 44.122 42.059 -0.174 0.000 1.287 43 L HN 0.825 nan 8.230 nan 0.000 0.435 44 G N 2.217 110.999 108.800 -0.031 0.000 2.733 44 G HA2 0.519 4.479 3.960 0.000 0.000 0.297 44 G HA3 0.519 4.479 3.960 0.000 0.000 0.297 44 G C -2.361 172.614 174.900 0.124 0.000 1.422 44 G CA -0.367 44.759 45.100 0.042 0.000 0.942 44 G HN 0.428 nan 8.290 nan 0.000 0.510 45 F N 1.826 121.716 119.950 -0.099 0.000 2.539 45 F HA 0.745 5.272 4.527 0.000 0.000 0.328 45 F C 0.047 175.741 175.800 -0.177 0.000 1.148 45 F CA -1.275 56.675 58.000 -0.084 0.000 0.940 45 F CB 1.895 40.877 39.000 -0.030 0.000 1.194 45 F HN 0.690 nan 8.300 nan 0.000 0.438 46 G N 4.645 113.184 108.800 -0.436 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 -1.586 173.010 174.900 -0.506 0.000 1.194 46 G CA -0.812 44.026 45.100 -0.437 0.000 0.922 46 G HN 0.462 nan 8.290 nan 0.000 0.467 47 K N 0.393 120.537 120.400 -0.427 0.000 2.323 47 K HA 0.811 5.131 4.320 0.000 0.000 0.259 47 K C -0.271 176.290 176.600 -0.064 0.000 0.947 47 K CA -0.270 55.864 56.287 -0.255 0.000 0.819 47 K CB 2.256 34.587 32.500 -0.281 0.000 1.109 47 K HN 0.821 nan 8.250 nan 0.000 0.429 48 A N 3.057 125.892 122.820 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 0.157 0.000 1.061 48 A CA -1.309 50.773 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 0.103 nan 4.420 nan 0.000 0.250 49 P C -0.147 177.339 177.300 0.309 0.000 1.239 49 P CA 1.392 64.618 63.100 0.209 0.000 0.756 49 P CB 0.208 31.986 31.700 0.130 0.000 1.013 50 E N -2.616 117.737 120.200 0.256 0.000 2.407 50 E HA 0.202 4.552 4.350 0.000 0.000 0.279 50 E C 0.589 177.102 176.600 -0.145 0.000 1.012 50 E CA -0.598 55.833 56.400 0.051 0.000 0.800 50 E CB 0.633 30.336 29.700 0.005 0.000 1.276 50 E HN -0.374 nan 8.360 nan 0.000 0.452 51 V N 2.830 122.462 119.914 -0.471 0.000 2.223 51 V HA -0.064 4.056 4.120 0.000 0.000 0.244 51 V C -1.276 174.723 176.094 -0.159 0.000 1.045 51 V CA 2.086 64.140 62.300 -0.409 0.000 1.000 51 V CB -1.280 30.244 31.823 -0.499 0.000 0.635 51 V HN 0.668 nan 8.190 nan 0.000 0.445 52 P HA -0.082 nan 4.420 nan 0.000 0.218 52 P C 1.868 179.152 177.300 -0.027 0.000 1.149 52 P CA 1.302 64.365 63.100 -0.061 0.000 0.817 52 P CB -0.068 31.598 31.700 -0.057 0.000 0.785 53 L N -0.977 120.232 121.223 -0.024 0.000 2.056 53 L HA -0.108 4.232 4.340 0.000 0.000 0.207 53 L C 2.503 179.392 176.870 0.032 0.000 1.078 53 L CA 1.507 56.352 54.840 0.008 0.000 0.749 53 L CB -1.370 40.699 42.059 0.016 0.000 0.901 53 L HN -0.057 nan 8.230 nan 0.000 0.433 54 A N 0.009 122.849 122.820 0.033 0.000 1.940 54 A HA -0.138 4.182 4.320 0.000 0.000 0.219 54 A C 2.336 179.953 177.584 0.055 0.000 1.176 54 A CA 1.765 53.831 52.037 0.048 0.000 0.631 54 A CB -0.765 18.275 19.000 0.066 0.000 0.814 54 A HN 0.217 nan 8.150 nan 0.000 0.446 55 V N -0.316 119.624 119.914 0.044 0.000 2.358 55 V HA -0.245 3.875 4.120 0.000 0.000 0.246 55 V C 2.707 178.844 176.094 0.072 0.000 1.047 55 V CA 1.971 64.304 62.300 0.055 0.000 1.035 55 V CB -0.744 31.100 31.823 0.034 0.000 0.658 55 V HN 0.582 nan 8.190 nan 0.000 0.452 56 Q N 0.405 120.239 119.800 0.058 0.000 2.096 56 Q HA -0.224 4.116 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 1.773 57.613 55.803 0.061 0.000 0.850 56 Q CB -0.122 28.636 28.738 0.034 0.000 0.901 56 Q HN 0.633 nan 8.270 nan 0.000 0.422 57 K N -0.285 120.192 120.400 0.127 0.000 2.025 57 K HA -0.069 4.251 4.320 0.000 0.000 0.207 57 K C 2.068 178.890 176.600 0.370 0.000 1.049 57 K CA 1.076 57.498 56.287 0.226 0.000 0.933 57 K CB -0.189 32.468 32.500 0.263 0.000 0.714 57 K HN 0.137 nan 8.250 nan 0.000 0.438 58 A N 1.420 124.398 122.820 0.263 0.000 1.978 58 A HA -0.122 4.198 4.320 0.000 0.000 0.220 58 A C 2.357 180.068 177.584 0.212 0.000 1.170 58 A CA 1.942 54.124 52.037 0.242 0.000 0.636 58 A CB -1.157 17.921 19.000 0.131 0.000 0.810 58 A HN 0.449 nan 8.150 nan 0.000 0.448 59 G N -1.465 107.434 108.800 0.166 0.000 2.433 59 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 59 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 59 G C 1.559 176.545 174.900 0.142 0.000 1.186 59 G CA 1.300 46.479 45.100 0.132 0.000 0.779 59 G HN 0.593 nan 8.290 nan 0.000 0.543 60 Y N 0.477 120.780 120.300 0.005 0.000 2.242 60 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 60 Y C 2.550 178.390 175.900 -0.098 0.000 1.137 60 Y CA 1.037 59.087 58.100 -0.084 0.000 1.181 60 Y CB -0.323 38.023 38.460 -0.190 0.000 0.989 60 Y HN 0.270 nan 8.280 nan 0.000 0.527 61 Y N -0.400 119.851 120.300 -0.081 0.000 2.224 61 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 61 Y C 2.654 178.463 175.900 -0.153 0.000 1.146 61 Y CA 1.443 59.447 58.100 -0.160 0.000 1.182 61 Y CB -0.925 37.511 38.460 -0.040 0.000 0.983 61 Y HN 0.217 nan 8.280 nan 0.000 0.524 62 A N 0.263 123.123 122.820 0.066 0.000 1.897 62 A HA -0.134 4.186 4.320 0.000 0.000 0.215 62 A C 2.170 179.725 177.584 -0.048 0.000 1.181 62 A CA 1.284 53.326 52.037 0.008 0.000 0.620 62 A CB -0.430 18.591 19.000 0.034 0.000 0.821 62 A HN 0.397 nan 8.150 nan 0.000 0.443 63 R N -0.904 119.568 120.500 -0.046 0.000 2.235 63 R HA -0.043 4.297 4.340 0.000 0.000 0.213 63 R C 2.234 178.461 176.300 -0.122 0.000 1.059 63 R CA 1.099 57.178 56.100 -0.035 0.000 0.997 63 R CB -0.181 30.148 30.300 0.048 0.000 0.884 63 R HN 0.488 nan 8.270 nan 0.000 0.462 64 R N 1.852 122.200 120.500 -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 57.251 56.100 -0.291 0.000 0.916 64 R CB -0.861 29.163 30.300 -0.461 0.000 0.821 64 R HN 0.006 nan 8.270 nan 0.000 0.434 65 N N 0.483 119.110 118.700 -0.122 0.000 2.441 65 N HA 0.102 4.842 4.740 0.000 0.000 0.251 65 N C -0.624 174.817 175.510 -0.116 0.000 1.242 65 N CA 0.542 53.532 53.050 -0.099 0.000 0.898 65 N CB 0.408 38.841 38.487 -0.090 0.000 1.100 65 N HN 0.387 nan 8.380 nan 0.000 0.443 66 M N 2.482 122.013 119.600 -0.115 0.000 2.660 66 M HA 0.314 4.794 4.480 0.000 0.000 0.281 66 M C -2.184 174.047 176.300 -0.114 0.000 1.131 66 M CA -0.700 54.517 55.300 -0.139 0.000 0.858 66 M CB 0.796 33.296 32.600 -0.166 0.000 1.732 66 M HN 0.334 nan 8.290 nan 0.000 0.516 67 V N 3.411 123.252 119.914 -0.121 0.000 2.851 67 V HA 0.525 4.645 4.120 0.000 0.000 0.307 67 V C -1.139 174.902 176.094 -0.087 0.000 1.129 67 V CA -0.428 61.818 62.300 -0.091 0.000 0.932 67 V CB 2.339 34.112 31.823 -0.084 0.000 1.024 67 V HN 0.926 nan 8.190 nan 0.000 0.426 68 E N 5.180 125.343 120.200 -0.061 0.000 2.344 68 E HA 0.494 4.844 4.350 0.000 0.000 0.270 68 E C -1.172 175.404 176.600 -0.040 0.000 1.021 68 E CA -0.486 55.885 56.400 -0.048 0.000 0.887 68 E CB 1.635 31.318 29.700 -0.028 0.000 0.997 68 E HN 0.416 nan 8.360 nan 0.000 0.429 69 V N 5.775 125.665 119.914 -0.040 0.000 2.304 69 V HA 0.250 4.370 4.120 0.000 0.000 0.278 69 V C -2.070 174.015 176.094 -0.016 0.000 1.018 69 V CA -1.899 60.381 62.300 -0.033 0.000 0.814 69 V CB 1.177 32.974 31.823 -0.045 0.000 1.021 69 V HN 0.763 nan 8.190 nan 0.000 0.440 70 P HA 0.147 nan 4.420 nan 0.000 0.263 70 P C -0.001 177.305 177.300 0.010 0.000 1.247 70 P CA 0.292 63.399 63.100 0.012 0.000 0.876 70 P CB 0.661 32.381 31.700 0.033 0.000 0.928 71 L N 2.626 123.852 121.223 0.006 0.000 2.540 71 L HA 0.309 4.649 4.340 0.000 0.000 0.215 71 L C 0.926 177.803 176.870 0.011 0.000 1.204 71 L CA -0.129 54.713 54.840 0.004 0.000 0.841 71 L CB 0.034 42.094 42.059 0.002 0.000 1.420 71 L HN 0.252 nan 8.230 nan 0.000 0.519 72 Q N 0.558 120.364 119.800 0.009 0.000 4.231 72 Q HA 0.124 4.464 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 0.031 55.841 55.803 0.012 0.000 0.789 72 Q CB -0.212 28.537 28.738 0.018 0.000 1.531 72 Q HN 0.587 nan 8.270 nan 0.000 0.456 73 N N 1.121 119.825 118.700 0.008 0.000 2.741 73 N HA -0.299 4.441 4.740 0.000 0.000 0.251 73 N C 0.638 176.150 175.510 0.005 0.000 1.112 73 N CA 1.071 54.125 53.050 0.006 0.000 0.750 73 N CB -0.749 37.742 38.487 0.006 0.000 1.119 73 N HN 1.065 nan 8.380 nan 0.000 0.561 74 G N -2.037 106.765 108.800 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 0.066 174.964 174.900 -0.003 0.000 0.997 74 G CA 0.555 45.656 45.100 0.001 0.000 0.640 74 G HN 0.587 nan 8.290 nan 0.000 0.496 75 T N 0.290 114.843 114.554 -0.001 0.000 2.948 75 T HA 0.702 5.052 4.350 0.000 0.000 0.285 75 T C 0.632 175.328 174.700 -0.007 0.000 1.019 75 T CA -0.473 61.624 62.100 -0.005 0.000 1.013 75 T CB 1.138 70.006 68.868 -0.001 0.000 1.117 75 T HN 0.375 nan 8.240 nan 0.000 0.533 76 I N 3.579 124.138 120.570 -0.018 0.000 2.823 76 I HA 0.250 4.420 4.170 0.000 0.000 0.290 76 I C -0.993 175.123 176.117 -0.002 0.000 1.091 76 I CA -2.276 59.005 61.300 -0.032 0.000 1.365 76 I CB 1.951 39.906 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 -0.482 176.940 177.300 0.203 0.000 1.155 77 P CA 1.465 64.645 63.100 0.134 0.000 0.812 77 P CB 0.255 32.103 31.700 0.247 0.000 0.801 78 H N -2.177 116.891 119.070 -0.003 0.000 2.967 78 H HA 0.408 4.964 4.556 0.000 0.000 0.318 78 H C -1.110 174.216 175.328 -0.002 0.000 1.375 78 H CA -0.915 55.132 56.048 -0.002 0.000 1.132 78 H CB 0.302 30.064 29.762 -0.001 0.000 1.848 78 H HN -0.169 nan 8.280 nan 0.000 0.524 79 E N 1.967 122.186 120.200 0.031 0.000 2.349 79 E HA 0.594 4.944 4.350 0.000 0.000 0.262 79 E C 0.276 176.868 176.600 -0.013 0.000 1.088 79 E CA -0.774 55.611 56.400 -0.026 0.000 0.899 79 E CB 1.313 31.023 29.700 0.017 0.000 1.044 79 E HN 0.656 nan 8.360 nan 0.000 0.420 80 I N -3.108 117.442 120.570 -0.034 0.000 2.680 80 I HA 0.408 4.578 4.170 0.000 0.000 0.291 80 I C -1.180 174.937 176.117 0.000 0.000 1.244 80 I CA -1.027 60.269 61.300 -0.007 0.000 1.042 80 I CB 2.291 40.264 38.000 -0.046 0.000 1.277 80 I HN 0.379 nan 8.210 nan 0.000 0.423 81 E N 5.065 125.276 120.200 0.018 0.000 2.028 81 E HA 0.428 4.778 4.350 0.000 0.000 0.266 81 E C -1.064 175.552 176.600 0.026 0.000 0.962 81 E CA -0.626 55.785 56.400 0.019 0.000 0.784 81 E CB 2.196 31.909 29.700 0.021 0.000 1.114 81 E HN 0.416 nan 8.360 nan 0.000 0.414 82 V N 4.141 124.071 119.914 0.027 0.000 2.328 82 V HA 0.125 4.245 4.120 0.000 0.000 0.278 82 V C -0.040 176.094 176.094 0.066 0.000 1.021 82 V CA -0.571 61.754 62.300 0.043 0.000 0.838 82 V CB 1.047 32.889 31.823 0.032 0.000 0.999 82 V HN 0.584 nan 8.190 nan 0.000 0.447 83 E N 4.397 124.642 120.200 0.075 0.000 2.081 83 E HA 0.253 4.603 4.350 0.000 0.000 0.276 83 E C -0.815 175.876 176.600 0.153 0.000 0.950 83 E CA -0.562 55.890 56.400 0.086 0.000 0.776 83 E CB 1.499 31.225 29.700 0.043 0.000 1.094 83 E HN 0.567 nan 8.360 nan 0.000 0.402 84 F N 3.766 123.716 119.950 -0.000 0.000 2.640 84 F HA 0.288 4.815 4.527 0.000 0.000 0.331 84 F C 1.077 176.864 175.800 -0.021 0.000 1.200 84 F CA -0.203 57.794 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 2.366 111.049 108.800 -0.194 0.000 4.862 85 G HA2 -0.474 3.486 3.960 0.000 0.000 0.344 85 G HA3 -0.474 3.486 3.960 0.000 0.000 0.344 85 G C 1.401 176.178 174.900 -0.205 0.000 1.365 85 G CA 0.749 45.689 45.100 -0.266 0.000 1.066 85 G HN 1.033 nan 8.290 nan 0.000 0.808 86 A N 0.030 122.683 122.820 -0.277 0.000 1.855 86 A HA 0.545 4.865 4.320 0.000 0.000 0.213 86 A C 1.913 179.453 177.584 -0.073 0.000 1.195 86 A CA 2.220 54.163 52.037 -0.157 0.000 0.610 86 A CB -0.507 18.392 19.000 -0.169 0.000 0.837 86 A HN 1.223 nan 8.150 nan 0.000 0.444 87 S N -0.783 114.899 115.700 -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 1.007 64.280 63.200 0.122 0.000 0.967 87 S HN 0.490 nan 8.310 nan 0.000 0.556 88 K N 0.900 121.332 120.400 0.054 0.000 2.557 88 K HA 0.600 4.920 4.320 0.000 0.000 0.257 88 K C -2.024 174.599 176.600 0.037 0.000 0.933 88 K CA -0.430 55.885 56.287 0.047 0.000 0.820 88 K CB 1.401 33.916 32.500 0.026 0.000 1.330 88 K HN 0.668 nan 8.250 nan 0.000 0.432 89 I N 3.748 124.339 120.570 0.034 0.000 2.722 89 I HA 0.486 4.656 4.170 0.000 0.000 0.295 89 I C -1.720 174.402 176.117 0.009 0.000 1.161 89 I CA -0.901 60.410 61.300 0.019 0.000 1.032 89 I CB 2.134 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 7.137 127.051 119.914 0.001 0.000 2.656 90 V HA 0.537 4.657 4.120 0.000 0.000 0.307 90 V C -0.550 175.534 176.094 -0.016 0.000 1.051 90 V CA -0.508 61.789 62.300 -0.005 0.000 0.893 90 V CB 1.796 33.620 31.823 0.000 0.000 0.999 90 V HN 0.501 nan 8.190 nan 0.000 0.426 91 L N 3.215 124.420 121.223 -0.029 0.000 2.298 91 L HA 0.799 5.139 4.340 0.000 0.000 0.268 91 L C -0.343 176.505 176.870 -0.037 0.000 1.010 91 L CA -0.579 54.236 54.840 -0.040 0.000 0.812 91 L CB 1.448 43.467 42.059 -0.067 0.000 1.331 91 L HN 0.669 nan 8.230 nan 0.000 0.450 92 K N 0.799 121.178 120.400 -0.035 0.000 2.579 92 K HA 0.352 4.672 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 -1.240 55.034 56.287 -0.021 0.000 0.862 92 K CB 2.035 34.532 32.500 -0.006 0.000 1.317 92 K HN 0.246 nan 8.250 nan 0.000 0.436 93 P HA 0.065 nan 4.420 nan 0.000 0.265 93 P C -1.231 176.069 177.300 0.000 0.000 1.193 93 P CA -0.089 63.008 63.100 -0.004 0.000 0.765 93 P CB 1.136 32.845 31.700 0.014 0.000 0.823 94 A N 2.743 125.562 122.820 -0.001 0.000 2.386 94 A HA 0.689 5.009 4.320 0.000 0.000 0.311 94 A C -0.128 177.457 177.584 0.002 0.000 1.068 94 A CA -0.778 51.260 52.037 0.000 0.000 0.743 94 A CB 1.405 20.403 19.000 -0.002 0.000 1.258 94 A HN 0.573 nan 8.150 nan 0.000 0.429 95 A N 2.634 125.456 122.820 0.003 0.000 2.483 95 A HA 0.575 4.895 4.320 0.000 0.000 0.238 95 A C -2.371 175.215 177.584 0.002 0.000 1.070 95 A CA -0.929 51.110 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 0.558 nan 8.150 nan 0.000 0.497 96 P HA 0.224 nan 4.420 nan 0.000 0.265 96 P C 0.974 178.275 177.300 0.002 0.000 1.187 96 P CA 1.932 65.033 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 1.150 109.950 108.800 0.001 0.000 2.157 97 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 97 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 97 G C 0.993 175.894 174.900 0.001 0.000 0.979 97 G CA 0.566 45.667 45.100 0.001 0.000 0.650 97 G HN 0.488 nan 8.290 nan 0.000 0.529 98 T N -0.099 114.455 114.554 0.000 0.000 2.671 98 T HA 0.474 4.824 4.350 0.000 0.000 0.250 98 T C 1.448 176.147 174.700 -0.001 0.000 1.068 98 T CA 2.093 64.192 62.100 -0.000 0.000 1.177 98 T CB -0.211 68.657 68.868 -0.001 0.000 0.876 98 T HN 2.150 nan 8.240 nan 0.000 0.405 99 G N -0.011 108.788 108.800 -0.002 0.000 2.528 99 G HA2 0.021 3.981 3.960 0.000 0.000 0.681 99 G HA3 0.021 3.981 3.960 0.000 0.000 0.681 99 G C -0.837 174.061 174.900 -0.004 0.000 1.340 99 G CA -0.890 44.208 45.100 -0.002 0.000 0.855 99 G HN 0.340 nan 8.290 nan 0.000 0.649 100 V N 2.507 122.418 119.914 -0.005 0.000 2.302 100 V HA 0.274 4.394 4.120 0.000 0.000 0.244 100 V C 1.336 177.426 176.094 -0.006 0.000 1.160 100 V CA 0.326 62.621 62.300 -0.007 0.000 1.127 100 V CB -0.542 31.277 31.823 -0.008 0.000 1.253 100 V HN 0.757 nan 8.190 nan 0.000 0.496 101 I N 2.382 122.949 120.570 -0.006 0.000 2.301 101 I HA 0.870 5.040 4.170 0.000 0.000 0.292 101 I C 0.161 176.274 176.117 -0.006 0.000 1.046 101 I CA 0.043 61.340 61.300 -0.005 0.000 1.282 101 I CB 0.762 38.760 38.000 -0.004 0.000 1.409 101 I HN 0.482 nan 8.210 nan 0.000 0.484 102 A N 4.251 127.068 122.820 -0.006 0.000 2.511 102 A HA 0.786 5.106 4.320 0.000 0.000 0.293 102 A C -0.169 177.412 177.584 -0.004 0.000 1.098 102 A CA -0.298 51.736 52.037 -0.006 0.000 0.643 102 A CB 0.294 19.288 19.000 -0.010 0.000 1.302 102 A HN 0.896 nan 8.150 nan 0.000 0.446 103 G N -1.255 107.543 108.800 -0.003 0.000 2.667 103 G HA2 0.560 4.520 3.960 0.000 0.000 0.250 103 G HA3 0.560 4.520 3.960 0.000 0.000 0.250 103 G C 1.174 176.073 174.900 -0.002 0.000 1.212 103 G CA 0.517 45.616 45.100 -0.001 0.000 0.874 103 G HN 1.910 nan 8.290 nan 0.000 0.561 104 A N 0.051 122.871 122.820 0.000 0.000 1.940 104 A HA -0.044 4.276 4.320 0.000 0.000 0.219 104 A C 2.494 180.077 177.584 -0.001 0.000 1.176 104 A CA 2.073 54.111 52.037 0.001 0.000 0.631 104 A CB -0.512 18.491 19.000 0.004 0.000 0.814 104 A HN 0.516 nan 8.150 nan 0.000 0.446 105 V N 0.873 120.785 119.914 -0.003 0.000 2.239 105 V HA -0.106 4.014 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 2.127 64.422 62.300 -0.008 0.000 1.002 105 V CB -1.459 30.359 31.823 -0.008 0.000 0.641 105 V HN 0.446 nan 8.190 nan 0.000 0.449 106 P HA -0.177 nan 4.420 nan 0.000 0.225 106 P C 1.516 178.805 177.300 -0.020 0.000 1.148 106 P CA 1.341 64.428 63.100 -0.021 0.000 0.779 106 P CB -0.064 31.625 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 4.263 4.340 0.000 0.000 0.232 107 R C 2.306 178.599 176.300 -0.012 0.000 1.138 107 R CA 1.809 57.902 56.100 -0.011 0.000 0.936 107 R CB -1.032 29.264 30.300 -0.006 0.000 0.839 107 R HN 0.030 nan 8.270 nan 0.000 0.429 108 A N 1.586 124.400 122.820 -0.010 0.000 1.933 108 A HA -0.126 4.194 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 1.323 53.355 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 2.508 178.602 176.117 -0.038 0.000 1.053 109 I CA 1.596 62.873 61.300 -0.039 0.000 1.313 109 I CB -1.453 36.518 38.000 -0.048 0.000 1.039 109 I HN 0.315 nan 8.210 nan 0.000 0.396 110 L N 0.095 121.298 121.223 -0.034 0.000 2.191 110 L HA -0.184 4.156 4.340 0.000 0.000 0.212 110 L C 2.499 179.355 176.870 -0.024 0.000 1.103 110 L CA 1.044 55.864 54.840 -0.032 0.000 0.769 110 L CB -0.660 41.381 42.059 -0.031 0.000 0.908 110 L HN 0.377 nan 8.230 nan 0.000 0.438 111 E N 1.199 121.388 120.200 -0.017 0.000 2.031 111 E HA -0.212 4.138 4.350 0.000 0.000 0.193 111 E C 2.238 178.833 176.600 -0.007 0.000 0.994 111 E CA 1.155 57.549 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 0.266 121.483 121.223 -0.011 0.000 2.551 112 L HA -0.009 4.332 4.340 0.000 0.000 0.228 112 L C 2.157 179.015 176.870 -0.019 0.000 1.153 112 L CA 0.425 55.260 54.840 -0.007 0.000 0.851 112 L CB -0.174 41.880 42.059 -0.010 0.000 0.959 112 L HN 0.200 nan 8.230 nan 0.000 0.451 113 A N -0.331 122.472 122.820 -0.028 0.000 2.238 113 A HA 0.290 4.610 4.320 0.000 0.000 0.208 113 A C 1.825 179.397 177.584 -0.020 0.000 1.177 113 A CA 0.736 52.752 52.037 -0.035 0.000 0.804 113 A CB -0.290 18.684 19.000 -0.043 0.000 0.823 113 A HN 0.489 nan 8.150 nan 0.000 0.482 114 G N -1.396 107.399 108.800 -0.009 0.000 2.159 114 G HA2 -0.217 3.743 3.960 0.000 0.000 0.256 114 G HA3 -0.217 3.743 3.960 0.000 0.000 0.256 114 G C 0.254 175.152 174.900 -0.004 0.000 0.977 114 G CA 0.168 45.267 45.100 -0.001 0.000 0.652 114 G HN 0.786 nan 8.290 nan 0.000 0.531 115 V N 0.849 120.757 119.914 -0.011 0.000 2.924 115 V HA 0.570 4.690 4.120 0.000 0.000 0.305 115 V C 1.490 177.580 176.094 -0.008 0.000 1.073 115 V CA 1.278 63.571 62.300 -0.012 0.000 1.098 115 V CB 1.409 33.220 31.823 -0.019 0.000 1.000 115 V HN 0.909 nan 8.190 nan 0.000 0.484 116 T N -2.461 112.089 114.554 -0.006 0.000 3.131 116 T HA 0.241 4.591 4.350 0.000 0.000 0.283 116 T C -0.194 174.503 174.700 -0.004 0.000 0.906 116 T CA -0.226 61.872 62.100 -0.004 0.000 0.882 116 T CB 0.292 69.160 68.868 -0.001 0.000 1.208 116 T HN 0.610 nan 8.240 nan 0.000 0.561 117 D N 0.932 121.329 120.400 -0.006 0.000 2.763 117 D HA 0.637 5.277 4.640 0.000 0.000 0.235 117 D C -1.630 174.664 176.300 -0.010 0.000 1.334 117 D CA -0.247 53.750 54.000 -0.006 0.000 0.950 117 D CB 2.455 43.253 40.800 -0.003 0.000 1.433 117 D HN 0.279 nan 8.370 nan 0.000 0.580 118 I N 1.480 122.043 120.570 -0.011 0.000 2.739 118 I HA 0.204 4.374 4.170 0.000 0.000 0.287 118 I C -2.041 174.068 176.117 -0.013 0.000 1.558 118 I CA -0.277 61.014 61.300 -0.016 0.000 1.050 118 I CB 1.639 39.625 38.000 -0.023 0.000 1.432 118 I HN 0.279 nan 8.210 nan 0.000 0.432 119 L N 7.127 128.342 121.223 -0.013 0.000 2.275 119 L HA 0.827 5.167 4.340 0.000 0.000 0.288 119 L C -0.066 176.797 176.870 -0.013 0.000 1.046 119 L CA -0.275 54.559 54.840 -0.010 0.000 0.805 119 L CB 1.431 43.486 42.059 -0.006 0.000 1.193 119 L HN 0.769 nan 8.230 nan 0.000 0.426 120 T N 0.199 114.747 114.554 -0.010 0.000 2.792 120 T HA 0.684 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 -1.024 61.070 62.100 -0.011 0.000 1.007 120 T CB 2.666 71.525 68.868 -0.015 0.000 1.335 120 T HN 0.595 nan 8.240 nan 0.000 0.504 121 K N 0.288 120.686 120.400 -0.004 0.000 2.583 121 K HA 0.326 4.646 4.320 0.000 0.000 0.260 121 K C -1.538 175.063 176.600 0.003 0.000 0.931 121 K CA -0.496 55.791 56.287 -0.000 0.000 0.849 121 K CB 1.970 34.470 32.500 0.000 0.000 1.347 121 K HN 0.804 nan 8.250 nan 0.000 0.425 122 E N 3.527 123.730 120.200 0.005 0.000 2.331 122 E HA 0.406 4.756 4.350 0.000 0.000 0.272 122 E C -0.524 176.081 176.600 0.008 0.000 1.036 122 E CA -0.476 55.930 56.400 0.009 0.000 0.864 122 E CB 1.164 30.870 29.700 0.010 0.000 1.035 122 E HN 0.310 nan 8.360 nan 0.000 0.408 123 L N 0.904 122.133 121.223 0.011 0.000 2.359 123 L HA 0.519 4.859 4.340 0.000 0.000 0.256 123 L C 1.005 177.879 176.870 0.006 0.000 1.026 123 L CA -0.648 54.196 54.840 0.007 0.000 0.828 123 L CB 1.730 43.793 42.059 0.007 0.000 1.406 123 L HN 0.859 nan 8.230 nan 0.000 0.413 124 G N 0.885 109.685 108.800 0.001 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 0.316 175.213 174.900 -0.005 0.000 1.207 124 G CA 0.490 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 -0.028 115.668 115.700 -0.007 0.000 2.589 125 S HA 0.563 5.033 4.470 0.000 0.000 0.265 125 S C 1.145 175.749 174.600 0.006 0.000 1.342 125 S CA 0.983 59.179 58.200 -0.006 0.000 1.005 125 S CB 0.773 63.964 63.200 -0.015 0.000 0.909 125 S HN 0.678 nan 8.310 nan 0.000 0.555 126 R N 0.765 121.269 120.500 0.006 0.000 2.527 126 R HA 0.194 4.534 4.340 0.000 0.000 0.402 126 R C -0.451 175.855 176.300 0.009 0.000 0.933 126 R CA -0.387 55.719 56.100 0.010 0.000 1.171 126 R CB 0.079 30.382 30.300 0.005 0.000 1.612 126 R HN 0.614 nan 8.270 nan 0.000 0.546 127 N N 2.379 121.084 118.700 0.008 0.000 2.411 127 N HA -0.021 4.719 4.740 0.000 0.000 0.265 127 N C -1.827 173.686 175.510 0.006 0.000 1.266 127 N CA -1.045 52.007 53.050 0.002 0.000 0.889 127 N CB 1.331 39.815 38.487 -0.005 0.000 1.069 127 N HN -0.110 nan 8.380 nan 0.000 0.476 128 P HA -0.166 nan 4.420 nan 0.000 0.216 128 P C 1.514 178.800 177.300 -0.022 0.000 1.157 128 P CA 1.421 64.515 63.100 -0.010 0.000 0.880 128 P CB 0.223 31.914 31.700 -0.015 0.000 0.791 129 I N -0.998 119.537 120.570 -0.058 0.000 2.163 129 I HA -0.268 3.902 4.170 0.000 0.000 0.243 129 I C 1.911 178.052 176.117 0.040 0.000 1.085 129 I CA 1.563 62.806 61.300 -0.095 0.000 1.347 129 I CB -0.769 37.097 38.000 -0.224 0.000 1.044 129 I HN -0.034 nan 8.210 nan 0.000 0.408 130 N N 0.823 119.560 118.700 0.063 0.000 2.244 130 N HA -0.096 4.644 4.740 0.000 0.000 0.183 130 N C 1.777 177.399 175.510 0.187 0.000 1.016 130 N CA 1.105 54.278 53.050 0.205 0.000 0.866 130 N CB -0.192 38.419 38.487 0.208 0.000 0.980 130 N HN 0.257 nan 8.380 nan 0.000 0.430 131 I N 1.147 121.775 120.570 0.096 0.000 2.361 131 I HA -0.136 4.035 4.170 0.000 0.000 0.251 131 I C 2.204 178.338 176.117 0.028 0.000 1.133 131 I CA 0.475 61.812 61.300 0.061 0.000 1.413 131 I CB -1.441 36.577 38.000 0.029 0.000 1.073 131 I HN 0.005 nan 8.210 nan 0.000 0.424 132 A N 0.580 123.413 122.820 0.023 0.000 1.835 132 A HA -0.236 4.084 4.320 0.000 0.000 0.215 132 A C 2.232 179.759 177.584 -0.094 0.000 1.199 132 A CA 1.382 53.395 52.037 -0.040 0.000 0.615 132 A CB -1.269 17.694 19.000 -0.061 0.000 0.838 132 A HN 0.324 nan 8.150 nan 0.000 0.444 133 Y N 0.249 120.387 120.300 -0.270 0.000 2.181 133 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 133 Y C 2.907 178.569 175.900 -0.396 0.000 1.179 133 Y CA 1.031 58.869 58.100 -0.437 0.000 1.179 133 Y CB -0.718 37.224 38.460 -0.865 0.000 0.973 133 Y HN 0.353 nan 8.280 nan 0.000 0.519 134 A N -0.440 122.306 122.820 -0.123 0.000 1.858 134 A HA -0.210 4.110 4.320 0.000 0.000 0.216 134 A C 2.333 179.890 177.584 -0.045 0.000 1.190 134 A CA 2.400 54.416 52.037 -0.035 0.000 0.617 134 A CB -1.298 17.742 19.000 0.068 0.000 0.827 134 A HN 0.417 nan 8.150 nan 0.000 0.443 135 T N 0.290 114.814 114.554 -0.050 0.000 2.720 135 T HA -0.172 4.178 4.350 0.000 0.000 0.268 135 T C 1.979 176.632 174.700 -0.080 0.000 1.037 135 T CA 1.721 63.787 62.100 -0.057 0.000 1.144 135 T CB -0.290 68.544 68.868 -0.056 0.000 0.864 135 T HN 0.282 nan 8.240 nan 0.000 0.444 136 M N 1.162 120.693 119.600 -0.115 0.000 2.059 136 M HA -0.005 4.475 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 56.565 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 0.243 120.385 120.200 -0.098 0.000 2.209 137 E HA -0.099 4.251 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 1.237 57.602 56.400 -0.058 0.000 0.819 137 E CB -0.042 29.631 29.700 -0.045 0.000 0.745 137 E HN 0.456 nan 8.360 nan 0.000 0.477 138 A N 0.882 123.678 122.820 -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 1.157 53.174 52.037 -0.035 0.000 0.613 138 A CB -0.748 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 -1.130 120.058 121.223 -0.059 0.000 2.083 139 L HA -0.154 4.186 4.340 0.000 0.000 0.209 139 L C 2.699 179.545 176.870 -0.040 0.000 1.083 139 L CA 1.666 56.470 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 0.211 120.688 120.500 -0.038 0.000 2.241 140 R HA -0.141 4.199 4.340 0.000 0.000 0.224 140 R C 1.963 178.263 176.300 -0.001 0.000 1.101 140 R CA 1.019 57.104 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 0.511 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 0.024 176.073 176.000 0.081 0.000 0.901 141 Q CA -0.213 55.611 55.803 0.036 0.000 0.938 141 Q CB 0.516 29.276 28.738 0.037 0.000 1.081 141 Q HN 0.279 nan 8.270 nan 0.000 0.517 142 L N 1.938 123.195 121.223 0.056 0.000 2.506 142 L HA 0.045 4.385 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 0.434 55.352 54.840 0.129 0.000 0.850 142 L CB 0.218 42.283 42.059 0.009 0.000 1.110 142 L HN 0.027 nan 8.230 nan 0.000 0.496 143 R N 0.880 121.592 120.500 0.354 0.000 2.510 143 R HA 0.258 4.598 4.340 0.000 0.000 0.287 143 R C -0.377 175.952 176.300 0.048 0.000 1.084 143 R CA -0.632 55.530 56.100 0.103 0.000 0.934 143 R CB 1.634 31.930 30.300 -0.006 0.000 1.201 143 R HN 0.758 nan 8.270 nan 0.000 0.431 144 T N -0.944 113.634 114.554 0.040 0.000 2.766 144 T HA 0.051 4.401 4.350 0.000 0.000 0.295 144 T C 1.420 176.108 174.700 -0.020 0.000 1.024 144 T CA -0.247 61.867 62.100 0.022 0.000 1.018 144 T CB 1.041 69.923 68.868 0.023 0.000 1.002 144 T HN 0.481 nan 8.240 nan 0.000 0.532 145 K N 1.298 121.687 120.400 -0.018 0.000 2.103 145 K HA -0.013 4.307 4.320 0.000 0.000 0.207 145 K C 2.313 178.899 176.600 -0.022 0.000 1.048 145 K CA 2.026 58.296 56.287 -0.029 0.000 0.930 145 K CB -1.157 31.333 32.500 -0.017 0.000 0.716 145 K HN 0.740 nan 8.250 nan 0.000 0.444 146 A N 0.730 123.544 122.820 -0.011 0.000 1.898 146 A HA -0.137 4.183 4.320 0.000 0.000 0.216 146 A C 1.746 179.324 177.584 -0.010 0.000 1.181 146 A CA 1.941 53.973 52.037 -0.008 0.000 0.620 146 A CB -0.769 18.229 19.000 -0.002 0.000 0.819 146 A HN 0.442 nan 8.150 nan 0.000 0.442 147 D N -0.214 120.180 120.400 -0.009 0.000 2.123 147 D HA -0.112 4.528 4.640 0.000 0.000 0.196 147 D C 1.985 178.276 176.300 -0.016 0.000 0.992 147 D CA 1.415 55.410 54.000 -0.008 0.000 0.833 147 D CB -0.433 40.366 40.800 -0.001 0.000 0.954 147 D HN 0.226 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 -0.234 3.886 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 2.130 64.409 62.300 -0.036 0.000 1.006 148 V CB -0.810 30.977 31.823 -0.059 0.000 0.641 148 V HN 0.376 nan 8.190 nan 0.000 0.446 149 E N 1.022 121.208 120.200 -0.023 0.000 2.265 149 E HA -0.279 4.071 4.350 0.000 0.000 0.196 149 E C 2.283 178.876 176.600 -0.011 0.000 0.996 149 E CA 1.285 57.676 56.400 -0.016 0.000 0.832 149 E CB -0.413 29.278 29.700 -0.015 0.000 0.756 149 E HN 0.561 nan 8.360 nan 0.000 0.491 150 R N 1.387 121.880 120.500 -0.010 0.000 2.073 150 R HA -0.112 4.228 4.340 0.000 0.000 0.234 150 R C 2.335 178.632 176.300 -0.006 0.000 1.134 150 R CA 1.433 57.529 56.100 -0.007 0.000 0.952 150 R CB -0.217 30.081 30.300 -0.005 0.000 0.850 150 R HN 0.277 nan 8.270 nan 0.000 0.433 151 L N -0.200 121.019 121.223 -0.007 0.000 2.131 151 L HA 0.020 4.360 4.340 0.000 0.000 0.206 151 L C 2.838 179.704 176.870 -0.007 0.000 1.087 151 L CA 0.932 55.768 54.840 -0.006 0.000 0.767 151 L CB -0.411 41.644 42.059 -0.006 0.000 0.917 151 L HN 0.178 nan 8.230 nan 0.000 0.441 152 R N 0.502 120.997 120.500 -0.009 0.000 2.189 152 R HA -0.149 4.192 4.340 0.000 0.000 0.218 152 R C 2.136 178.432 176.300 -0.007 0.000 1.074 152 R CA 0.836 56.931 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 -0.058 120.338 120.400 -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 1.962 58.246 56.287 -0.005 0.000 0.954 153 K CB -0.616 31.882 32.500 -0.004 0.000 0.732 153 K HN 0.285 nan 8.250 nan 0.000 0.442 154 G N 1.082 109.880 108.800 -0.003 0.000 2.258 154 G HA2 -0.344 3.616 3.960 0.000 0.000 0.274 154 G HA3 -0.344 3.616 3.960 0.000 0.000 0.274 154 G C -0.041 174.858 174.900 -0.001 0.000 1.021 154 G CA 0.874 45.973 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