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 2wh3_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 0.000 176.377 176.300 0.128 0.000 2.045 5 D CA 0.000 54.127 54.000 0.211 0.000 0.868 5 D CB 0.000 40.842 40.800 0.070 0.000 0.688 6 F N 0.809 120.761 119.950 0.003 0.000 2.914 6 F HA 0.414 4.941 4.527 -0.000 0.000 0.379 6 F C 1.992 177.794 175.800 0.003 0.000 1.324 6 F CA -0.998 57.003 58.000 0.001 0.000 1.112 6 F CB -0.159 38.840 39.000 -0.002 0.000 1.574 6 F HN 0.380 nan 8.300 nan 0.000 0.483 7 E N 0.757 121.097 120.200 0.234 0.000 2.001 7 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 7 E C -0.428 176.232 176.600 0.101 0.000 1.002 7 E CA 1.742 58.215 56.400 0.121 0.000 0.819 7 E CB -0.135 29.620 29.700 0.092 0.000 0.769 7 E HN 0.432 nan 8.360 nan 0.000 0.454 8 E N -0.751 119.502 120.200 0.088 0.000 6.582 8 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 8 E C -1.443 175.184 176.600 0.045 0.000 1.234 8 E CA 0.395 56.829 56.400 0.057 0.000 1.476 8 E CB -0.597 29.145 29.700 0.069 0.000 0.955 8 E HN 0.016 nan 8.360 nan 0.000 0.300 9 K N 5.487 125.907 120.400 0.034 0.000 2.358 9 K HA 0.413 4.733 4.320 -0.000 0.000 0.260 9 K C -0.119 176.501 176.600 0.033 0.000 0.956 9 K CA -0.749 55.557 56.287 0.031 0.000 0.834 9 K CB 0.858 33.373 32.500 0.025 0.000 1.102 9 K HN 0.397 nan 8.250 nan 0.000 0.431 10 M N 5.562 125.186 119.600 0.040 0.000 2.120 10 M HA 0.311 4.791 4.480 -0.000 0.000 0.354 10 M C -0.243 176.084 176.300 0.046 0.000 1.287 10 M CA -0.228 55.102 55.300 0.051 0.000 1.103 10 M CB 0.535 33.170 32.600 0.060 0.000 1.623 10 M HN 0.446 nan 8.290 nan 0.000 0.471 11 I N 2.235 122.833 120.570 0.046 0.000 5.955 11 I HA 0.150 4.320 4.170 -0.000 0.000 0.214 11 I C 0.912 177.056 176.117 0.045 0.000 0.896 11 I CA -0.524 60.797 61.300 0.034 0.000 1.593 11 I CB -0.143 37.867 38.000 0.016 0.000 1.367 11 I HN 0.629 nan 8.210 nan 0.000 0.446 12 L N 2.507 123.751 121.223 0.034 0.000 2.456 12 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 12 L C -1.019 175.915 176.870 0.107 0.000 1.189 12 L CA 0.399 55.265 54.840 0.044 0.000 0.846 12 L CB 0.441 42.492 42.059 -0.014 0.000 1.111 12 L HN 0.255 nan 8.230 nan 0.000 0.475 13 I N 4.801 125.445 120.570 0.122 0.000 2.586 13 I HA 0.388 4.558 4.170 -0.000 0.000 0.281 13 I C -0.201 176.024 176.117 0.180 0.000 1.145 13 I CA -0.492 60.913 61.300 0.175 0.000 1.073 13 I CB 1.218 39.308 38.000 0.151 0.000 1.238 13 I HN 0.546 nan 8.210 nan 0.000 0.461 14 R N 3.511 124.134 120.500 0.205 0.000 2.873 14 R HA 0.753 5.093 4.340 -0.000 0.000 0.264 14 R C -0.215 176.186 176.300 0.168 0.000 1.026 14 R CA -1.037 55.161 56.100 0.164 0.000 1.002 14 R CB 1.882 32.252 30.300 0.118 0.000 1.174 14 R HN 0.548 nan 8.270 nan 0.000 0.488 15 R N 1.449 121.992 120.500 0.071 0.000 3.335 15 R HA 0.073 4.413 4.340 -0.000 0.000 0.337 15 R C -0.365 175.883 176.300 -0.086 0.000 1.283 15 R CA -0.106 55.923 56.100 -0.118 0.000 1.246 15 R CB 0.202 30.415 30.300 -0.144 0.000 1.464 15 R HN 0.826 nan 8.270 nan 0.000 0.607 16 T N -0.677 113.849 114.554 -0.045 0.000 2.906 16 T HA 0.213 4.563 4.350 -0.000 0.000 0.329 16 T C -0.039 174.559 174.700 -0.170 0.000 1.091 16 T CA 0.262 62.319 62.100 -0.070 0.000 1.127 16 T CB 0.888 69.744 68.868 -0.019 0.000 1.035 16 T HN 0.444 nan 8.240 nan 0.000 0.547 17 A N 3.656 126.328 122.820 -0.246 0.000 2.539 17 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 17 A C -0.370 177.043 177.584 -0.285 0.000 1.073 17 A CA -1.259 50.524 52.037 -0.423 0.000 0.700 17 A CB 1.463 19.928 19.000 -0.892 0.000 1.296 17 A HN 1.098 nan 8.150 nan 0.000 0.405 18 R N 1.334 121.678 120.500 -0.260 0.000 2.562 18 R HA 0.738 5.078 4.340 -0.000 0.000 0.298 18 R C -0.982 175.221 176.300 -0.163 0.000 0.961 18 R CA -0.860 55.142 56.100 -0.162 0.000 0.881 18 R CB 1.113 31.352 30.300 -0.101 0.000 1.159 18 R HN 0.500 nan 8.270 nan 0.000 0.450 19 M N 2.548 122.076 119.600 -0.120 0.000 2.180 19 M HA 0.242 4.722 4.480 -0.000 0.000 0.358 19 M C -0.354 175.908 176.300 -0.063 0.000 1.233 19 M CA 0.254 55.497 55.300 -0.096 0.000 1.114 19 M CB 1.108 33.661 32.600 -0.079 0.000 1.594 19 M HN 0.667 nan 8.290 nan 0.000 0.467 20 Q N 1.705 121.475 119.800 -0.050 0.000 2.309 20 Q HA 0.559 4.899 4.340 -0.000 0.000 0.273 20 Q C -1.238 174.752 176.000 -0.018 0.000 1.040 20 Q CA -0.476 55.310 55.803 -0.029 0.000 0.834 20 Q CB 2.536 31.261 28.738 -0.022 0.000 1.345 20 Q HN 0.863 nan 8.270 nan 0.000 0.414 21 A N 1.028 123.840 122.820 -0.012 0.000 2.616 21 A HA 0.296 4.616 4.320 -0.000 0.000 0.234 21 A C 1.238 178.822 177.584 -0.001 0.000 1.024 21 A CA 1.818 53.851 52.037 -0.007 0.000 0.758 21 A CB -0.594 18.403 19.000 -0.004 0.000 0.939 21 A HN 1.459 nan 8.150 nan 0.000 0.510 22 G N 0.839 109.641 108.800 0.002 0.000 2.317 22 G HA2 0.223 4.183 3.960 -0.000 0.000 0.227 22 G HA3 0.223 4.183 3.960 -0.000 0.000 0.227 22 G C 1.384 176.292 174.900 0.013 0.000 1.042 22 G CA 0.927 46.032 45.100 0.009 0.000 0.623 22 G HN 2.914 nan 8.290 nan 0.000 0.509 23 G N -0.609 108.196 108.800 0.009 0.000 2.512 23 G HA2 0.634 4.594 3.960 -0.000 0.000 0.181 23 G HA3 0.634 4.594 3.960 -0.000 0.000 0.181 23 G C -1.096 173.798 174.900 -0.009 0.000 1.173 23 G CA 0.390 45.498 45.100 0.014 0.000 0.988 23 G HN 1.361 nan 8.290 nan 0.000 0.485 24 R N 0.021 120.520 120.500 -0.001 0.000 2.502 24 R HA 0.799 5.139 4.340 -0.000 0.000 0.300 24 R C -0.594 175.666 176.300 -0.065 0.000 0.984 24 R CA -0.891 55.151 56.100 -0.096 0.000 0.882 24 R CB 2.529 32.712 30.300 -0.195 0.000 1.180 24 R HN 0.468 nan 8.270 nan 0.000 0.444 25 R N 2.058 122.507 120.500 -0.086 0.000 2.532 25 R HA 0.483 4.823 4.340 -0.000 0.000 0.272 25 R C -0.879 175.358 176.300 -0.105 0.000 1.032 25 R CA -0.017 56.109 56.100 0.044 0.000 1.089 25 R CB 0.709 31.029 30.300 0.034 0.000 1.098 25 R HN 0.491 nan 8.270 nan 0.000 0.526 26 F N 0.291 120.203 119.950 -0.063 0.000 2.697 26 F HA 0.647 5.174 4.527 -0.000 0.000 0.386 26 F C -0.102 175.630 175.800 -0.114 0.000 1.154 26 F CA -0.686 57.228 58.000 -0.144 0.000 1.108 26 F CB 1.149 39.994 39.000 -0.259 0.000 1.429 26 F HN 0.230 nan 8.300 nan 0.000 0.509 27 R N 0.789 121.296 120.500 0.012 0.000 4.706 27 R HA 0.229 4.569 4.340 -0.000 0.000 0.289 27 R C -2.184 174.117 176.300 0.002 0.000 0.971 27 R CA -0.342 55.803 56.100 0.074 0.000 1.370 27 R CB 0.122 30.457 30.300 0.057 0.000 1.266 27 R HN 0.407 nan 8.270 nan 0.000 0.563 28 F N 1.298 121.311 119.950 0.106 0.000 2.368 28 F HA 0.770 5.297 4.527 -0.000 0.000 0.315 28 F C 1.381 177.229 175.800 0.080 0.000 1.145 28 F CA -0.069 57.992 58.000 0.102 0.000 1.095 28 F CB 1.234 40.287 39.000 0.088 0.000 1.286 28 F HN 0.498 nan 8.300 nan 0.000 0.530 29 G N -0.881 108.108 108.800 0.315 0.000 2.659 29 G HA2 0.716 4.676 3.960 -0.000 0.000 0.296 29 G HA3 0.716 4.676 3.960 -0.000 0.000 0.296 29 G C -2.189 172.920 174.900 0.347 0.000 1.369 29 G CA -0.858 44.388 45.100 0.244 0.000 0.937 29 G HN 0.863 nan 8.290 nan 0.000 0.485 30 A N 1.375 124.418 122.820 0.372 0.000 2.427 30 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 30 A C -1.185 176.722 177.584 0.538 0.000 1.036 30 A CA -0.555 51.708 52.037 0.375 0.000 0.701 30 A CB 1.823 20.956 19.000 0.221 0.000 1.250 30 A HN 1.018 nan 8.150 nan 0.000 0.412 31 L N 4.624 126.060 121.223 0.355 0.000 2.264 31 L HA 0.581 4.921 4.340 -0.000 0.000 0.287 31 L C -1.099 175.858 176.870 0.144 0.000 1.039 31 L CA -0.070 54.907 54.840 0.228 0.000 0.829 31 L CB 0.524 42.534 42.059 -0.082 0.000 1.211 31 L HN 0.472 nan 8.230 nan 0.000 0.427 32 V N 5.543 125.550 119.914 0.155 0.000 2.630 32 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 32 V C 0.047 176.166 176.094 0.041 0.000 1.046 32 V CA -0.682 61.673 62.300 0.092 0.000 0.934 32 V CB 2.295 34.180 31.823 0.103 0.000 1.003 32 V HN 0.498 nan 8.190 nan 0.000 0.451 33 V N 3.930 123.855 119.914 0.018 0.000 2.604 33 V HA 0.683 4.803 4.120 -0.000 0.000 0.305 33 V C -0.548 175.533 176.094 -0.021 0.000 1.043 33 V CA -0.515 61.775 62.300 -0.016 0.000 0.888 33 V CB 1.979 33.794 31.823 -0.014 0.000 0.995 33 V HN 0.624 nan 8.190 nan 0.000 0.429 34 V N 2.289 122.163 119.914 -0.068 0.000 2.760 34 V HA 1.013 5.133 4.120 -0.000 0.000 0.309 34 V C 0.186 176.194 176.094 -0.145 0.000 1.077 34 V CA -0.253 61.995 62.300 -0.087 0.000 0.910 34 V CB 1.861 33.592 31.823 -0.154 0.000 1.008 34 V HN 1.146 nan 8.190 nan 0.000 0.424 35 G N 1.783 110.572 108.800 -0.018 0.000 2.702 35 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 35 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 35 G C -0.223 174.883 174.900 0.343 0.000 1.463 35 G CA 0.055 45.191 45.100 0.059 0.000 0.890 35 G HN 0.676 nan 8.290 nan 0.000 0.534 36 D N 0.050 120.790 120.400 0.565 0.000 2.269 36 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 36 D C 1.346 177.724 176.300 0.130 0.000 0.963 36 D CA 0.337 54.533 54.000 0.326 0.000 0.864 36 D CB 0.069 40.985 40.800 0.194 0.000 0.936 36 D HN 0.676 nan 8.370 nan 0.000 0.505 37 R N -1.726 118.842 120.500 0.114 0.000 3.584 37 R HA -0.125 4.215 4.340 -0.000 0.000 0.488 37 R C 0.731 177.057 176.300 0.044 0.000 0.869 37 R CA 1.081 57.217 56.100 0.060 0.000 1.325 37 R CB -1.571 28.755 30.300 0.044 0.000 2.015 37 R HN 0.231 nan 8.270 nan 0.000 0.489 38 Q N -0.720 119.113 119.800 0.055 0.000 2.378 38 Q HA 0.243 4.582 4.340 -0.000 0.000 0.216 38 Q C 1.317 177.340 176.000 0.038 0.000 0.892 38 Q CA 1.415 57.241 55.803 0.037 0.000 0.931 38 Q CB 1.647 30.403 28.738 0.030 0.000 1.086 38 Q HN 0.542 nan 8.270 nan 0.000 0.528 39 G N 0.735 109.565 108.800 0.050 0.000 2.789 39 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 39 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 39 G C -0.180 174.745 174.900 0.041 0.000 0.980 39 G CA -0.740 44.381 45.100 0.035 0.000 0.848 39 G HN 0.048 nan 8.290 nan 0.000 0.591 40 R N -0.038 120.507 120.500 0.074 0.000 2.670 40 R HA 0.755 5.094 4.340 -0.000 0.000 0.289 40 R C -0.767 175.530 176.300 -0.005 0.000 0.965 40 R CA -0.693 55.442 56.100 0.059 0.000 0.899 40 R CB 2.850 33.260 30.300 0.183 0.000 1.173 40 R HN 0.530 nan 8.270 nan 0.000 0.456 41 V N -1.573 118.284 119.914 -0.097 0.000 2.817 41 V HA 0.756 4.875 4.120 -0.000 0.000 0.303 41 V C -0.415 175.562 176.094 -0.195 0.000 1.151 41 V CA -1.008 61.205 62.300 -0.145 0.000 0.929 41 V CB 1.981 33.753 31.823 -0.086 0.000 1.030 41 V HN 0.870 nan 8.190 nan 0.000 0.427 42 G N 3.401 112.053 108.800 -0.246 0.000 2.660 42 G HA2 0.610 4.570 3.960 -0.000 0.000 0.305 42 G HA3 0.610 4.570 3.960 -0.000 0.000 0.305 42 G C -1.301 173.502 174.900 -0.162 0.000 1.329 42 G CA -0.648 44.318 45.100 -0.223 0.000 1.000 42 G HN 0.995 nan 8.290 nan 0.000 0.514 43 L N 3.485 124.618 121.223 -0.151 0.000 2.257 43 L HA 0.809 5.149 4.340 -0.000 0.000 0.290 43 L C 0.397 177.195 176.870 -0.119 0.000 1.044 43 L CA -0.539 54.222 54.840 -0.133 0.000 0.810 43 L CB 0.968 42.920 42.059 -0.178 0.000 1.193 43 L HN 0.448 nan 8.230 nan 0.000 0.425 44 G N 3.959 112.745 108.800 -0.025 0.000 2.524 44 G HA2 0.561 4.521 3.960 -0.000 0.000 0.310 44 G HA3 0.561 4.521 3.960 -0.000 0.000 0.310 44 G C -1.991 173.026 174.900 0.194 0.000 1.279 44 G CA -0.398 44.738 45.100 0.060 0.000 0.974 44 G HN 0.410 nan 8.290 nan 0.000 0.484 45 F N 1.634 121.584 119.950 -0.000 0.000 2.536 45 F HA 0.779 5.306 4.527 -0.000 0.000 0.322 45 F C -0.009 175.774 175.800 -0.028 0.000 1.144 45 F CA -1.312 56.714 58.000 0.042 0.000 0.924 45 F CB 1.894 40.971 39.000 0.128 0.000 1.181 45 F HN 0.750 nan 8.300 nan 0.000 0.438 46 G N 4.554 113.212 108.800 -0.237 0.000 2.659 46 G HA2 0.656 4.616 3.960 -0.000 0.000 0.296 46 G HA3 0.656 4.616 3.960 -0.000 0.000 0.296 46 G C -1.995 172.743 174.900 -0.270 0.000 1.369 46 G CA -1.030 43.874 45.100 -0.326 0.000 0.937 46 G HN 0.501 nan 8.290 nan 0.000 0.485 47 K N -0.518 119.745 120.400 -0.229 0.000 2.443 47 K HA 0.948 5.268 4.320 -0.000 0.000 0.251 47 K C -0.400 176.210 176.600 0.016 0.000 0.972 47 K CA -0.601 55.633 56.287 -0.089 0.000 0.833 47 K CB 2.515 34.930 32.500 -0.142 0.000 1.317 47 K HN 1.163 nan 8.250 nan 0.000 0.441 48 A N 0.317 123.187 122.820 0.083 0.000 2.586 48 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 48 A C -2.565 175.116 177.584 0.162 0.000 1.062 48 A CA -1.273 50.821 52.037 0.095 0.000 0.666 48 A CB 0.615 19.659 19.000 0.072 0.000 1.281 48 A HN 0.469 nan 8.150 nan 0.000 0.421 49 P HA 0.035 nan 4.420 nan 0.000 0.245 49 P C -0.193 177.243 177.300 0.227 0.000 1.203 49 P CA 1.738 64.955 63.100 0.195 0.000 0.754 49 P CB 0.157 31.929 31.700 0.119 0.000 0.896 50 E N -3.345 116.941 120.200 0.144 0.000 2.396 50 E HA 0.120 4.470 4.350 -0.000 0.000 0.280 50 E C 0.688 177.114 176.600 -0.290 0.000 1.065 50 E CA -0.467 55.840 56.400 -0.156 0.000 0.831 50 E CB 0.389 30.017 29.700 -0.119 0.000 1.272 50 E HN -0.357 nan 8.360 nan 0.000 0.443 51 V N 1.671 121.206 119.914 -0.631 0.000 2.223 51 V HA -0.095 4.025 4.120 -0.000 0.000 0.244 51 V C -1.205 174.796 176.094 -0.154 0.000 1.045 51 V CA 1.960 64.030 62.300 -0.383 0.000 1.000 51 V CB -1.649 29.930 31.823 -0.407 0.000 0.635 51 V HN 0.613 nan 8.190 nan 0.000 0.445 52 P HA -0.213 nan 4.420 nan 0.000 0.210 52 P C 1.821 179.100 177.300 -0.035 0.000 1.151 52 P CA 1.732 64.789 63.100 -0.072 0.000 0.949 52 P CB -0.268 31.389 31.700 -0.073 0.000 0.786 53 L N -0.649 120.554 121.223 -0.033 0.000 1.965 53 L HA -0.284 4.055 4.340 -0.000 0.000 0.226 53 L C 2.629 179.516 176.870 0.029 0.000 1.083 53 L CA 2.764 57.601 54.840 -0.004 0.000 0.790 53 L CB -2.098 39.961 42.059 -0.000 0.000 0.898 53 L HN -0.038 nan 8.230 nan 0.000 0.439 54 A N -0.549 122.294 122.820 0.039 0.000 1.929 54 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 54 A C 2.375 180.016 177.584 0.095 0.000 1.211 54 A CA 2.774 54.857 52.037 0.077 0.000 0.657 54 A CB -1.338 17.721 19.000 0.098 0.000 0.827 54 A HN 0.265 nan 8.150 nan 0.000 0.462 55 V N 0.128 120.084 119.914 0.069 0.000 2.237 55 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 55 V C 2.786 178.932 176.094 0.087 0.000 1.046 55 V CA 2.278 64.626 62.300 0.080 0.000 1.007 55 V CB -0.890 30.960 31.823 0.046 0.000 0.638 55 V HN 0.755 nan 8.190 nan 0.000 0.445 56 Q N 1.146 120.983 119.800 0.061 0.000 1.975 56 Q HA -0.291 4.048 4.340 -0.000 0.000 0.205 56 Q C 2.371 178.429 176.000 0.097 0.000 0.990 56 Q CA 2.532 58.371 55.803 0.060 0.000 0.845 56 Q CB -0.501 28.251 28.738 0.023 0.000 0.913 56 Q HN 0.635 nan 8.270 nan 0.000 0.420 57 K N -0.225 120.230 120.400 0.092 0.000 2.127 57 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 57 K C 1.952 178.748 176.600 0.326 0.000 1.050 57 K CA 1.866 58.241 56.287 0.146 0.000 0.929 57 K CB -0.304 32.300 32.500 0.172 0.000 0.715 57 K HN 0.307 nan 8.250 nan 0.000 0.457 58 A N 0.330 123.321 122.820 0.285 0.000 1.877 58 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 58 A C 2.399 180.133 177.584 0.250 0.000 1.186 58 A CA 1.879 54.103 52.037 0.312 0.000 0.620 58 A CB -1.252 17.887 19.000 0.230 0.000 0.822 58 A HN 0.564 nan 8.150 nan 0.000 0.443 59 G N -1.425 107.476 108.800 0.168 0.000 2.440 59 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 59 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 59 G C 1.502 176.455 174.900 0.088 0.000 1.154 59 G CA 1.377 46.539 45.100 0.104 0.000 0.767 59 G HN 0.601 nan 8.290 nan 0.000 0.552 60 Y N 1.009 121.295 120.300 -0.024 0.000 2.030 60 Y HA -0.276 4.274 4.550 -0.000 0.000 0.274 60 Y C 2.574 178.414 175.900 -0.101 0.000 1.153 60 Y CA 1.739 59.768 58.100 -0.119 0.000 1.115 60 Y CB -0.877 37.426 38.460 -0.262 0.000 0.969 60 Y HN 0.257 nan 8.280 nan 0.000 0.488 61 Y N 0.275 120.466 120.300 -0.181 0.000 2.446 61 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 61 Y C 2.548 178.316 175.900 -0.220 0.000 1.159 61 Y CA 1.026 58.968 58.100 -0.263 0.000 1.297 61 Y CB -1.059 37.374 38.460 -0.045 0.000 0.974 61 Y HN 0.336 nan 8.280 nan 0.000 0.557 62 A N 0.439 123.246 122.820 -0.022 0.000 1.855 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.213 62 A C 2.229 179.709 177.584 -0.174 0.000 1.195 62 A CA 1.108 53.097 52.037 -0.079 0.000 0.610 62 A CB -0.468 18.500 19.000 -0.055 0.000 0.837 62 A HN 0.383 nan 8.150 nan 0.000 0.444 63 R N -0.934 119.444 120.500 -0.203 0.000 2.249 63 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 63 R C 1.962 178.127 176.300 -0.225 0.000 1.121 63 R CA 1.387 57.348 56.100 -0.231 0.000 0.997 63 R CB -0.221 29.986 30.300 -0.155 0.000 0.867 63 R HN 0.303 nan 8.270 nan 0.000 0.465 64 R N 0.673 121.013 120.500 -0.266 0.000 2.299 64 R HA 0.039 4.378 4.340 -0.000 0.000 0.197 64 R C -0.335 175.877 176.300 -0.146 0.000 0.971 64 R CA 0.425 56.388 56.100 -0.228 0.000 1.030 64 R CB 0.138 30.256 30.300 -0.303 0.000 0.932 64 R HN 0.031 nan 8.270 nan 0.000 0.477 65 N N -0.062 118.549 118.700 -0.148 0.000 2.675 65 N HA 0.225 4.965 4.740 -0.000 0.000 0.254 65 N C -1.480 173.941 175.510 -0.149 0.000 1.224 65 N CA -0.244 52.727 53.050 -0.130 0.000 0.777 65 N CB 0.483 38.893 38.487 -0.129 0.000 1.256 65 N HN -0.103 nan 8.380 nan 0.000 0.531 66 M N 1.119 120.636 119.600 -0.138 0.000 2.602 66 M HA 0.585 5.065 4.480 -0.000 0.000 0.312 66 M C -1.021 175.220 176.300 -0.099 0.000 1.181 66 M CA -1.249 53.963 55.300 -0.147 0.000 0.910 66 M CB 2.437 34.923 32.600 -0.190 0.000 1.723 66 M HN 0.076 nan 8.290 nan 0.000 0.459 67 V N 1.724 121.586 119.914 -0.087 0.000 2.841 67 V HA 0.454 4.574 4.120 -0.000 0.000 0.310 67 V C -1.334 174.739 176.094 -0.035 0.000 1.090 67 V CA -0.608 61.658 62.300 -0.057 0.000 0.930 67 V CB 2.453 34.238 31.823 -0.062 0.000 1.014 67 V HN 0.917 nan 8.190 nan 0.000 0.425 68 E N 4.989 125.178 120.200 -0.018 0.000 2.299 68 E HA 0.397 4.747 4.350 -0.000 0.000 0.272 68 E C -0.848 175.749 176.600 -0.005 0.000 1.043 68 E CA -0.214 56.184 56.400 -0.003 0.000 0.895 68 E CB 1.173 30.875 29.700 0.004 0.000 1.011 68 E HN 0.375 nan 8.360 nan 0.000 0.432 69 V N 5.844 125.757 119.914 -0.002 0.000 2.364 69 V HA 0.211 4.331 4.120 -0.000 0.000 0.272 69 V C -1.853 174.242 176.094 0.002 0.000 1.036 69 V CA -1.907 60.389 62.300 -0.006 0.000 0.880 69 V CB 1.349 33.166 31.823 -0.010 0.000 0.991 69 V HN 0.728 nan 8.190 nan 0.000 0.460 70 P HA 0.079 nan 4.420 nan 0.000 0.271 70 P C 0.077 177.384 177.300 0.011 0.000 1.601 70 P CA 0.114 63.224 63.100 0.016 0.000 0.856 70 P CB -0.329 31.391 31.700 0.034 0.000 1.820 71 L N 0.603 121.830 121.223 0.006 0.000 2.742 71 L HA -0.069 4.271 4.340 -0.000 0.000 0.275 71 L C 1.123 177.999 176.870 0.009 0.000 1.141 71 L CA 0.694 55.536 54.840 0.004 0.000 0.987 71 L CB -0.364 41.698 42.059 0.005 0.000 1.319 71 L HN 0.119 nan 8.230 nan 0.000 0.478 72 Q N 5.037 124.843 119.800 0.009 0.000 3.035 72 Q HA 0.171 4.511 4.340 -0.000 0.000 0.354 72 Q C -0.167 175.839 176.000 0.009 0.000 1.247 72 Q CA -0.081 55.729 55.803 0.013 0.000 1.068 72 Q CB 0.114 28.864 28.738 0.021 0.000 1.424 72 Q HN 0.700 nan 8.270 nan 0.000 0.486 73 N N -0.111 118.593 118.700 0.007 0.000 3.769 73 N HA -0.122 4.617 4.740 -0.000 0.000 0.256 73 N C 0.091 175.603 175.510 0.003 0.000 1.114 73 N CA -0.047 53.006 53.050 0.005 0.000 0.699 73 N CB -0.756 37.735 38.487 0.006 0.000 1.270 73 N HN 0.699 nan 8.380 nan 0.000 0.593 74 G N 0.146 108.948 108.800 0.003 0.000 2.305 74 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.287 74 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.287 74 G C 0.138 175.036 174.900 -0.002 0.000 1.036 74 G CA 1.777 46.877 45.100 0.001 0.000 0.887 74 G HN 0.758 nan 8.290 nan 0.000 0.505 75 T N -1.764 112.788 114.554 -0.004 0.000 2.606 75 T HA 0.733 5.083 4.350 -0.000 0.000 0.232 75 T C -0.839 173.850 174.700 -0.019 0.000 0.853 75 T CA 0.320 62.414 62.100 -0.010 0.000 1.301 75 T CB 0.964 69.828 68.868 -0.006 0.000 1.633 75 T HN 1.049 nan 8.240 nan 0.000 0.448 76 I N 2.068 122.623 120.570 -0.024 0.000 2.722 76 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 76 I C -1.883 174.216 176.117 -0.029 0.000 1.267 76 I CA -2.667 58.605 61.300 -0.046 0.000 1.036 76 I CB 2.698 40.644 38.000 -0.090 0.000 1.281 76 I HN 0.427 nan 8.210 nan 0.000 0.423 77 P HA -0.177 nan 4.420 nan 0.000 0.211 77 P C -0.112 177.270 177.300 0.136 0.000 1.181 77 P CA 1.650 64.810 63.100 0.099 0.000 0.929 77 P CB -0.111 31.724 31.700 0.224 0.000 0.789 78 H N -1.390 117.681 119.070 0.001 0.000 2.995 78 H HA 0.605 5.161 4.556 -0.000 0.000 0.305 78 H C -0.434 174.895 175.328 0.002 0.000 1.510 78 H CA -0.970 55.079 56.048 0.002 0.000 1.376 78 H CB 0.315 30.079 29.762 0.002 0.000 1.918 78 H HN -0.051 nan 8.280 nan 0.000 0.709 79 E N 0.870 121.091 120.200 0.035 0.000 2.214 79 E HA 0.563 4.913 4.350 -0.000 0.000 0.274 79 E C 0.036 176.632 176.600 -0.008 0.000 0.977 79 E CA -0.804 55.577 56.400 -0.032 0.000 0.827 79 E CB 1.900 31.609 29.700 0.015 0.000 1.130 79 E HN 0.654 nan 8.360 nan 0.000 0.394 80 I N -2.900 117.642 120.570 -0.046 0.000 2.994 80 I HA 0.614 4.784 4.170 -0.000 0.000 0.306 80 I C -1.166 174.953 176.117 0.004 0.000 1.195 80 I CA -1.131 60.168 61.300 -0.001 0.000 1.001 80 I CB 2.584 40.565 38.000 -0.031 0.000 1.244 80 I HN 0.327 nan 8.210 nan 0.000 0.437 81 E N 3.207 123.422 120.200 0.024 0.000 2.218 81 E HA 0.596 4.946 4.350 -0.000 0.000 0.263 81 E C -1.520 175.099 176.600 0.033 0.000 0.879 81 E CA -0.826 55.589 56.400 0.024 0.000 0.762 81 E CB 3.076 32.791 29.700 0.027 0.000 1.166 81 E HN 0.418 nan 8.360 nan 0.000 0.415 82 V N 3.378 123.313 119.914 0.035 0.000 2.444 82 V HA 0.217 4.337 4.120 -0.000 0.000 0.294 82 V C -0.434 175.707 176.094 0.077 0.000 1.022 82 V CA -0.701 61.630 62.300 0.052 0.000 0.850 82 V CB 1.722 33.568 31.823 0.038 0.000 0.992 82 V HN 0.632 nan 8.190 nan 0.000 0.426 83 E N 4.297 124.552 120.200 0.093 0.000 2.175 83 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 83 E C -1.356 175.363 176.600 0.198 0.000 0.969 83 E CA -0.493 55.972 56.400 0.107 0.000 0.796 83 E CB 2.154 31.890 29.700 0.061 0.000 1.104 83 E HN 0.506 nan 8.360 nan 0.000 0.395 84 F N 2.934 122.889 119.950 0.008 0.000 2.809 84 F HA 0.405 4.932 4.527 -0.000 0.000 0.369 84 F C 0.476 176.271 175.800 -0.008 0.000 1.225 84 F CA 0.164 58.170 58.000 0.010 0.000 1.201 84 F CB 0.360 39.377 39.000 0.029 0.000 1.527 84 F HN 0.713 nan 8.300 nan 0.000 0.565 85 G N 3.149 111.753 108.800 -0.326 0.000 2.596 85 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.258 85 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.258 85 G C 0.714 175.527 174.900 -0.145 0.000 1.207 85 G CA 0.113 45.024 45.100 -0.316 0.000 0.954 85 G HN 1.360 nan 8.290 nan 0.000 0.551 86 A N -0.231 122.517 122.820 -0.121 0.000 2.348 86 A HA 0.665 4.985 4.320 -0.000 0.000 0.224 86 A C 1.115 178.681 177.584 -0.030 0.000 1.227 86 A CA 1.601 53.599 52.037 -0.064 0.000 0.885 86 A CB 0.068 19.030 19.000 -0.063 0.000 0.933 86 A HN 1.449 nan 8.150 nan 0.000 0.506 87 S N 0.870 116.560 115.700 -0.016 0.000 2.422 87 S HA 0.464 4.934 4.470 -0.000 0.000 0.298 87 S C -0.233 174.407 174.600 0.066 0.000 1.118 87 S CA -0.532 57.689 58.200 0.036 0.000 1.083 87 S CB 1.271 64.518 63.200 0.079 0.000 0.971 87 S HN 0.505 nan 8.310 nan 0.000 0.478 88 K N 2.808 123.236 120.400 0.047 0.000 2.350 88 K HA 0.771 5.091 4.320 -0.000 0.000 0.241 88 K C -1.396 175.229 176.600 0.041 0.000 0.994 88 K CA -0.891 55.426 56.287 0.049 0.000 0.839 88 K CB 1.467 33.985 32.500 0.030 0.000 1.244 88 K HN 0.663 nan 8.250 nan 0.000 0.443 89 I N 2.299 122.891 120.570 0.036 0.000 2.787 89 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 89 I C -1.577 174.548 176.117 0.014 0.000 1.365 89 I CA -0.889 60.425 61.300 0.023 0.000 1.029 89 I CB 2.043 40.056 38.000 0.022 0.000 1.313 89 I HN 0.482 nan 8.210 nan 0.000 0.431 90 V N 4.719 124.637 119.914 0.006 0.000 2.715 90 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 90 V C -1.409 174.678 176.094 -0.010 0.000 1.054 90 V CA -0.686 61.614 62.300 0.000 0.000 0.928 90 V CB 1.816 33.641 31.823 0.004 0.000 1.007 90 V HN 0.518 nan 8.190 nan 0.000 0.437 91 L N 3.330 124.540 121.223 -0.021 0.000 2.404 91 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 91 L C -0.321 176.527 176.870 -0.036 0.000 0.980 91 L CA -0.434 54.385 54.840 -0.035 0.000 0.836 91 L CB 1.602 43.626 42.059 -0.058 0.000 1.238 91 L HN 0.915 nan 8.230 nan 0.000 0.408 92 K N 5.824 126.209 120.400 -0.025 0.000 2.535 92 K HA 0.555 4.875 4.320 -0.000 0.000 0.253 92 K C -2.612 173.978 176.600 -0.017 0.000 0.953 92 K CA -1.628 54.649 56.287 -0.018 0.000 0.863 92 K CB 1.993 34.489 32.500 -0.006 0.000 1.111 92 K HN 0.236 nan 8.250 nan 0.000 0.431 93 P HA 0.079 nan 4.420 nan 0.000 0.269 93 P C -1.061 176.236 177.300 -0.005 0.000 1.215 93 P CA -0.127 62.964 63.100 -0.015 0.000 0.780 93 P CB 1.405 33.097 31.700 -0.013 0.000 0.898 94 A N 1.170 123.988 122.820 -0.004 0.000 2.552 94 A HA 0.748 5.068 4.320 -0.000 0.000 0.288 94 A C -0.776 176.808 177.584 0.001 0.000 1.193 94 A CA -0.604 51.433 52.037 -0.000 0.000 0.713 94 A CB 0.951 19.950 19.000 -0.001 0.000 1.305 94 A HN 0.557 nan 8.150 nan 0.000 0.424 95 A N 0.373 123.194 122.820 0.002 0.000 2.322 95 A HA 0.681 5.001 4.320 -0.000 0.000 0.269 95 A C -2.517 175.068 177.584 0.002 0.000 1.094 95 A CA -1.331 50.708 52.037 0.003 0.000 0.807 95 A CB -0.665 18.337 19.000 0.003 0.000 1.047 95 A HN 0.486 nan 8.150 nan 0.000 0.487 96 P HA 0.277 nan 4.420 nan 0.000 0.266 96 P C 0.725 178.026 177.300 0.002 0.000 1.193 96 P CA 1.964 65.065 63.100 0.002 0.000 0.770 96 P CB 0.505 32.206 31.700 0.002 0.000 0.836 97 G N 0.950 109.751 108.800 0.001 0.000 2.207 97 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 97 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 97 G C 0.653 175.554 174.900 0.001 0.000 1.053 97 G CA 0.276 45.376 45.100 0.001 0.000 0.764 97 G HN 0.509 nan 8.290 nan 0.000 0.495 98 T N -1.074 113.481 114.554 0.001 0.000 3.114 98 T HA 0.575 4.925 4.350 -0.000 0.000 0.240 98 T C 1.540 176.241 174.700 0.000 0.000 0.983 98 T CA 2.059 64.159 62.100 0.000 0.000 1.151 98 T CB 0.221 69.088 68.868 -0.000 0.000 0.974 98 T HN 2.216 nan 8.240 nan 0.000 0.442 99 G N 0.496 109.296 108.800 -0.000 0.000 2.483 99 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.521 99 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.521 99 G C -0.933 173.966 174.900 -0.001 0.000 1.278 99 G CA -0.488 44.612 45.100 0.000 0.000 0.965 99 G HN 0.488 nan 8.290 nan 0.000 0.504 100 V N 1.941 121.854 119.914 -0.001 0.000 2.225 100 V HA 0.358 4.477 4.120 -0.000 0.000 0.264 100 V C 0.938 177.031 176.094 -0.002 0.000 1.067 100 V CA -0.493 61.806 62.300 -0.002 0.000 0.903 100 V CB 0.797 32.618 31.823 -0.002 0.000 1.136 100 V HN 1.030 nan 8.190 nan 0.000 0.456 101 I N 1.493 122.062 120.570 -0.002 0.000 2.460 101 I HA 0.721 4.890 4.170 -0.000 0.000 0.297 101 I C 0.179 176.295 176.117 -0.002 0.000 1.139 101 I CA 0.680 61.979 61.300 -0.001 0.000 1.340 101 I CB -0.475 37.524 38.000 -0.001 0.000 1.444 101 I HN 0.464 nan 8.210 nan 0.000 0.557 102 A N 4.450 127.268 122.820 -0.002 0.000 2.588 102 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 102 A C 0.072 177.655 177.584 -0.001 0.000 1.136 102 A CA -0.273 51.762 52.037 -0.002 0.000 0.681 102 A CB 0.791 19.788 19.000 -0.005 0.000 1.282 102 A HN 0.837 nan 8.150 nan 0.000 0.421 103 G N -1.025 107.774 108.800 -0.000 0.000 2.606 103 G HA2 0.541 4.501 3.960 -0.000 0.000 0.252 103 G HA3 0.541 4.501 3.960 -0.000 0.000 0.252 103 G C 1.028 175.929 174.900 0.001 0.000 1.206 103 G CA 0.287 45.388 45.100 0.001 0.000 0.861 103 G HN 1.831 nan 8.290 nan 0.000 0.561 104 A N 0.489 123.311 122.820 0.002 0.000 2.272 104 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 104 A C 1.873 179.459 177.584 0.002 0.000 1.183 104 A CA 1.458 53.497 52.037 0.004 0.000 0.719 104 A CB -0.123 18.881 19.000 0.006 0.000 0.771 104 A HN 0.486 nan 8.150 nan 0.000 0.484 105 V N -0.037 119.878 119.914 0.000 0.000 2.950 105 V HA 0.038 4.158 4.120 -0.000 0.000 0.231 105 V C -0.916 175.175 176.094 -0.005 0.000 1.205 105 V CA 0.986 63.284 62.300 -0.002 0.000 1.239 105 V CB 0.094 31.916 31.823 -0.003 0.000 1.050 105 V HN 0.324 nan 8.190 nan 0.000 0.498 106 P HA -0.192 nan 4.420 nan 0.000 0.226 106 P C 1.323 178.616 177.300 -0.011 0.000 1.146 106 P CA 1.414 64.508 63.100 -0.009 0.000 0.773 106 P CB 0.084 31.780 31.700 -0.007 0.000 0.772 107 R N 0.585 121.081 120.500 -0.007 0.000 2.046 107 R HA 0.084 4.424 4.340 -0.000 0.000 0.223 107 R C 2.370 178.668 176.300 -0.004 0.000 1.179 107 R CA 1.164 57.261 56.100 -0.005 0.000 0.952 107 R CB -1.060 29.238 30.300 -0.002 0.000 0.843 107 R HN -0.043 nan 8.270 nan 0.000 0.439 108 A N 1.124 123.943 122.820 -0.002 0.000 2.117 108 A HA -0.203 4.117 4.320 -0.000 0.000 0.224 108 A C 1.995 179.576 177.584 -0.004 0.000 1.167 108 A CA 1.720 53.757 52.037 0.001 0.000 0.664 108 A CB -0.606 18.397 19.000 0.004 0.000 0.811 108 A HN 0.471 nan 8.150 nan 0.000 0.470 109 I N -1.404 119.159 120.570 -0.012 0.000 2.522 109 I HA -0.075 4.095 4.170 -0.000 0.000 0.240 109 I C 2.113 178.218 176.117 -0.020 0.000 1.078 109 I CA 0.481 61.768 61.300 -0.022 0.000 1.422 109 I CB -0.344 37.636 38.000 -0.034 0.000 1.188 109 I HN 0.208 nan 8.210 nan 0.000 0.442 110 L N 0.877 122.089 121.223 -0.019 0.000 2.263 110 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 110 L C 2.438 179.304 176.870 -0.007 0.000 1.111 110 L CA 1.318 56.148 54.840 -0.017 0.000 0.773 110 L CB -0.579 41.469 42.059 -0.017 0.000 0.906 110 L HN 0.404 nan 8.230 nan 0.000 0.439 111 E N 0.756 120.954 120.200 -0.003 0.000 2.015 111 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 111 E C 2.302 178.909 176.600 0.012 0.000 0.991 111 E CA 0.917 57.320 56.400 0.005 0.000 0.802 111 E CB 0.039 29.744 29.700 0.007 0.000 0.759 111 E HN 0.446 nan 8.360 nan 0.000 0.447 112 L N 0.364 121.595 121.223 0.013 0.000 2.275 112 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 112 L C 2.495 179.383 176.870 0.028 0.000 1.119 112 L CA 0.689 55.545 54.840 0.028 0.000 0.790 112 L CB -0.497 41.576 42.059 0.024 0.000 0.919 112 L HN 0.219 nan 8.230 nan 0.000 0.443 113 A N 0.166 122.991 122.820 0.008 0.000 2.015 113 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 113 A C 1.580 179.174 177.584 0.017 0.000 1.163 113 A CA 1.072 53.112 52.037 0.005 0.000 0.646 113 A CB -0.425 18.568 19.000 -0.012 0.000 0.806 113 A HN 0.524 nan 8.150 nan 0.000 0.448 114 G N -1.227 107.582 108.800 0.016 0.000 2.600 114 G HA2 0.024 3.984 3.960 -0.000 0.000 0.251 114 G HA3 0.024 3.984 3.960 -0.000 0.000 0.251 114 G C -0.313 174.591 174.900 0.008 0.000 1.142 114 G CA -0.098 45.012 45.100 0.016 0.000 0.994 114 G HN 0.911 nan 8.290 nan 0.000 0.511 115 V N -0.502 119.414 119.914 0.003 0.000 3.019 115 V HA 0.890 5.010 4.120 -0.000 0.000 0.317 115 V C 0.924 177.017 176.094 -0.000 0.000 1.094 115 V CA 0.216 62.515 62.300 -0.002 0.000 1.000 115 V CB 1.918 33.736 31.823 -0.008 0.000 1.060 115 V HN 0.381 nan 8.190 nan 0.000 0.443 116 T N -0.901 113.652 114.554 -0.002 0.000 3.177 116 T HA 0.173 4.523 4.350 -0.000 0.000 0.262 116 T C -0.302 174.397 174.700 -0.002 0.000 0.959 116 T CA 0.172 62.272 62.100 -0.000 0.000 0.996 116 T CB 0.399 69.268 68.868 0.001 0.000 1.185 116 T HN 0.704 nan 8.240 nan 0.000 0.486 117 D N 1.390 121.788 120.400 -0.003 0.000 2.454 117 D HA 0.556 5.196 4.640 -0.000 0.000 0.247 117 D C -1.349 174.947 176.300 -0.007 0.000 1.129 117 D CA -0.205 53.793 54.000 -0.004 0.000 0.877 117 D CB 2.069 42.868 40.800 -0.002 0.000 1.082 117 D HN 0.190 nan 8.370 nan 0.000 0.537 118 I N 1.670 122.235 120.570 -0.008 0.000 2.680 118 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 118 I C -1.868 174.243 176.117 -0.010 0.000 1.244 118 I CA -0.534 60.759 61.300 -0.012 0.000 1.042 118 I CB 1.909 39.898 38.000 -0.018 0.000 1.277 118 I HN 0.175 nan 8.210 nan 0.000 0.423 119 L N 6.958 128.175 121.223 -0.010 0.000 2.292 119 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 119 L C 0.347 177.212 176.870 -0.010 0.000 1.065 119 L CA -0.211 54.624 54.840 -0.007 0.000 0.806 119 L CB 1.419 43.475 42.059 -0.005 0.000 1.175 119 L HN 0.785 nan 8.230 nan 0.000 0.431 120 T N -0.266 114.283 114.554 -0.007 0.000 2.858 120 T HA 0.845 5.195 4.350 -0.000 0.000 0.285 120 T C -0.813 173.885 174.700 -0.003 0.000 1.052 120 T CA -0.922 61.173 62.100 -0.007 0.000 1.009 120 T CB 2.411 71.274 68.868 -0.008 0.000 1.241 120 T HN 0.358 nan 8.240 nan 0.000 0.542 121 K N 0.261 120.660 120.400 -0.001 0.000 2.594 121 K HA 0.277 4.596 4.320 -0.000 0.000 0.262 121 K C -1.936 174.667 176.600 0.005 0.000 0.954 121 K CA -0.167 56.121 56.287 0.002 0.000 0.917 121 K CB 1.353 33.855 32.500 0.002 0.000 1.343 121 K HN 0.823 nan 8.250 nan 0.000 0.428 122 E N 4.622 124.826 120.200 0.006 0.000 2.156 122 E HA 0.476 4.826 4.350 -0.000 0.000 0.279 122 E C -0.325 176.280 176.600 0.008 0.000 0.965 122 E CA -0.795 55.610 56.400 0.009 0.000 0.789 122 E CB 1.421 31.127 29.700 0.009 0.000 1.098 122 E HN 0.358 nan 8.360 nan 0.000 0.397 123 L N 1.475 122.704 121.223 0.011 0.000 2.303 123 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 123 L C 0.950 177.824 176.870 0.008 0.000 1.011 123 L CA -0.681 54.164 54.840 0.008 0.000 0.818 123 L CB 1.531 43.595 42.059 0.009 0.000 1.326 123 L HN 0.875 nan 8.230 nan 0.000 0.435 124 G N 0.830 109.631 108.800 0.002 0.000 2.547 124 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.271 124 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.271 124 G C 0.005 174.902 174.900 -0.005 0.000 1.209 124 G CA 0.112 45.210 45.100 -0.003 0.000 0.959 124 G HN 0.734 nan 8.290 nan 0.000 0.563 125 S N 0.426 116.120 115.700 -0.010 0.000 2.443 125 S HA 0.373 4.843 4.470 -0.000 0.000 0.284 125 S C 1.410 176.008 174.600 -0.004 0.000 1.206 125 S CA 0.342 58.534 58.200 -0.013 0.000 1.074 125 S CB 0.209 63.393 63.200 -0.027 0.000 0.963 125 S HN 0.579 nan 8.310 nan 0.000 0.501 126 R N 3.435 123.933 120.500 -0.005 0.000 2.391 126 R HA 0.085 4.425 4.340 -0.000 0.000 0.225 126 R C 0.391 176.687 176.300 -0.006 0.000 1.079 126 R CA -0.191 55.908 56.100 -0.001 0.000 1.147 126 R CB -0.331 29.968 30.300 -0.002 0.000 1.103 126 R HN 0.536 nan 8.270 nan 0.000 0.499 127 N N 1.687 120.380 118.700 -0.011 0.000 2.447 127 N HA -0.024 4.716 4.740 -0.000 0.000 0.263 127 N C -1.848 173.648 175.510 -0.022 0.000 1.226 127 N CA -1.593 51.443 53.050 -0.023 0.000 0.906 127 N CB 1.206 39.671 38.487 -0.037 0.000 1.060 127 N HN -0.125 nan 8.380 nan 0.000 0.468 128 P HA -0.190 nan 4.420 nan 0.000 0.205 128 P C 1.605 178.877 177.300 -0.047 0.000 1.164 128 P CA 1.539 64.617 63.100 -0.037 0.000 0.938 128 P CB 0.118 31.787 31.700 -0.052 0.000 0.777 129 I N -1.309 119.189 120.570 -0.119 0.000 2.121 129 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 129 I C 1.935 178.001 176.117 -0.085 0.000 1.047 129 I CA 2.037 63.230 61.300 -0.179 0.000 1.308 129 I CB -0.977 36.813 38.000 -0.349 0.000 1.015 129 I HN 0.033 nan 8.210 nan 0.000 0.410 130 N N 0.261 118.936 118.700 -0.042 0.000 2.309 130 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 130 N C 1.670 177.312 175.510 0.219 0.000 1.018 130 N CA 0.889 54.019 53.050 0.134 0.000 0.876 130 N CB -0.015 38.507 38.487 0.058 0.000 0.972 130 N HN 0.251 nan 8.380 nan 0.000 0.434 131 I N 0.342 120.972 120.570 0.100 0.000 2.333 131 I HA -0.031 4.139 4.170 -0.000 0.000 0.246 131 I C 2.092 178.247 176.117 0.064 0.000 1.106 131 I CA 0.511 61.859 61.300 0.081 0.000 1.411 131 I CB -1.342 36.681 38.000 0.037 0.000 1.082 131 I HN 0.032 nan 8.210 nan 0.000 0.420 132 A N 0.684 123.544 122.820 0.067 0.000 1.841 132 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 132 A C 2.229 179.834 177.584 0.036 0.000 1.199 132 A CA 1.619 53.685 52.037 0.048 0.000 0.621 132 A CB -1.296 17.743 19.000 0.064 0.000 0.835 132 A HN 0.321 nan 8.150 nan 0.000 0.445 133 Y N -0.014 120.175 120.300 -0.186 0.000 2.102 133 Y HA -0.248 4.302 4.550 -0.000 0.000 0.280 133 Y C 3.035 178.651 175.900 -0.473 0.000 1.178 133 Y CA 1.026 58.897 58.100 -0.381 0.000 1.146 133 Y CB -1.082 37.027 38.460 -0.585 0.000 0.968 133 Y HN 0.349 nan 8.280 nan 0.000 0.504 134 A N -0.676 122.046 122.820 -0.164 0.000 1.892 134 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 134 A C 2.354 179.900 177.584 -0.062 0.000 1.188 134 A CA 2.482 54.476 52.037 -0.072 0.000 0.631 134 A CB -1.365 17.722 19.000 0.145 0.000 0.822 134 A HN 0.466 nan 8.150 nan 0.000 0.447 135 T N 0.126 114.654 114.554 -0.043 0.000 2.699 135 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 135 T C 1.964 176.617 174.700 -0.078 0.000 1.036 135 T CA 1.766 63.838 62.100 -0.047 0.000 1.147 135 T CB -0.316 68.528 68.868 -0.039 0.000 0.862 135 T HN 0.322 nan 8.240 nan 0.000 0.446 136 M N 1.241 120.768 119.600 -0.122 0.000 2.315 136 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 136 M C 2.239 178.470 176.300 -0.115 0.000 1.075 136 M CA 1.472 56.687 55.300 -0.141 0.000 1.093 136 M CB -1.471 31.000 32.600 -0.215 0.000 1.251 136 M HN 0.095 nan 8.290 nan 0.000 0.449 137 E N 0.231 120.350 120.200 -0.136 0.000 2.413 137 E HA -0.176 4.174 4.350 -0.000 0.000 0.206 137 E C 1.789 178.364 176.600 -0.042 0.000 1.047 137 E CA 1.248 57.597 56.400 -0.085 0.000 0.859 137 E CB -0.387 29.262 29.700 -0.085 0.000 0.771 137 E HN 0.537 nan 8.360 nan 0.000 0.527 138 A N 0.413 123.206 122.820 -0.046 0.000 1.843 138 A HA -0.033 4.287 4.320 -0.000 0.000 0.213 138 A C 2.340 179.900 177.584 -0.040 0.000 1.239 138 A CA 0.656 52.674 52.037 -0.031 0.000 0.606 138 A CB -0.710 18.269 19.000 -0.034 0.000 0.903 138 A HN 0.181 nan 8.150 nan 0.000 0.455 139 L N -0.617 120.574 121.223 -0.053 0.000 1.989 139 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 139 L C 2.707 179.557 176.870 -0.035 0.000 1.071 139 L CA 1.948 56.757 54.840 -0.052 0.000 0.749 139 L CB -0.623 41.404 42.059 -0.054 0.000 0.890 139 L HN 0.447 nan 8.230 nan 0.000 0.431 140 R N 0.411 120.887 120.500 -0.041 0.000 2.332 140 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 140 R C 1.774 178.068 176.300 -0.009 0.000 1.160 140 R CA 1.304 57.385 56.100 -0.032 0.000 1.020 140 R CB -0.040 30.230 30.300 -0.051 0.000 0.859 140 R HN 0.455 nan 8.270 nan 0.000 0.478 141 Q N 0.163 119.964 119.800 0.002 0.000 2.175 141 Q HA 0.205 4.545 4.340 -0.000 0.000 0.225 141 Q C -0.917 175.130 176.000 0.079 0.000 0.837 141 Q CA -0.262 55.561 55.803 0.033 0.000 1.032 141 Q CB 0.534 29.292 28.738 0.033 0.000 1.137 141 Q HN 0.257 nan 8.270 nan 0.000 0.483 142 L N 2.378 123.639 121.223 0.063 0.000 2.260 142 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 142 L C -0.225 176.759 176.870 0.190 0.000 1.057 142 L CA -0.485 54.432 54.840 0.129 0.000 0.811 142 L CB 0.602 42.659 42.059 -0.003 0.000 1.184 142 L HN 0.022 nan 8.230 nan 0.000 0.429 143 R N 1.576 122.268 120.500 0.319 0.000 2.474 143 R HA 0.415 4.755 4.340 -0.000 0.000 0.295 143 R C -0.004 176.365 176.300 0.115 0.000 0.980 143 R CA -0.609 55.562 56.100 0.117 0.000 0.934 143 R CB 1.519 31.814 30.300 -0.008 0.000 1.101 143 R HN 0.599 nan 8.270 nan 0.000 0.469 144 T N -1.204 113.386 114.554 0.060 0.000 2.909 144 T HA 0.153 4.503 4.350 -0.000 0.000 0.286 144 T C 1.237 175.946 174.700 0.015 0.000 1.002 144 T CA -0.811 61.320 62.100 0.051 0.000 1.074 144 T CB 1.469 70.360 68.868 0.038 0.000 0.984 144 T HN 0.341 nan 8.240 nan 0.000 0.495 145 K N 1.657 122.067 120.400 0.017 0.000 2.163 145 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 145 K C 1.995 178.592 176.600 -0.004 0.000 1.048 145 K CA 1.987 58.273 56.287 -0.001 0.000 0.928 145 K CB -1.131 31.374 32.500 0.008 0.000 0.716 145 K HN 0.839 nan 8.250 nan 0.000 0.459 146 A N 2.185 125.007 122.820 0.003 0.000 1.819 146 A HA -0.171 4.148 4.320 -0.000 0.000 0.215 146 A C 1.525 179.108 177.584 -0.002 0.000 1.226 146 A CA 1.960 53.998 52.037 0.001 0.000 0.608 146 A CB -1.027 17.976 19.000 0.006 0.000 0.877 146 A HN 0.512 nan 8.150 nan 0.000 0.452 147 D N 0.001 120.401 120.400 0.001 0.000 2.417 147 D HA -0.081 4.559 4.640 -0.000 0.000 0.225 147 D C 1.402 177.696 176.300 -0.010 0.000 0.983 147 D CA 1.129 55.127 54.000 -0.002 0.000 0.949 147 D CB -0.704 40.098 40.800 0.003 0.000 0.879 147 D HN 0.188 nan 8.370 nan 0.000 0.520 148 V N 0.860 120.763 119.914 -0.017 0.000 2.278 148 V HA -0.154 3.966 4.120 -0.000 0.000 0.238 148 V C 2.444 178.524 176.094 -0.024 0.000 1.039 148 V CA 1.392 63.673 62.300 -0.032 0.000 1.017 148 V CB -0.469 31.324 31.823 -0.050 0.000 0.657 148 V HN 0.121 nan 8.190 nan 0.000 0.462 149 E N 0.194 120.382 120.200 -0.019 0.000 2.267 149 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 149 E C 2.272 178.866 176.600 -0.010 0.000 0.998 149 E CA 0.880 57.271 56.400 -0.014 0.000 0.830 149 E CB -0.236 29.457 29.700 -0.011 0.000 0.751 149 E HN 0.381 nan 8.360 nan 0.000 0.491 150 R N 1.317 121.811 120.500 -0.009 0.000 2.097 150 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 150 R C 2.394 178.690 176.300 -0.006 0.000 1.135 150 R CA 1.395 57.491 56.100 -0.006 0.000 0.934 150 R CB -0.491 29.806 30.300 -0.004 0.000 0.846 150 R HN 0.162 nan 8.270 nan 0.000 0.431 151 L N 0.708 121.926 121.223 -0.008 0.000 2.042 151 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 151 L C 1.785 178.650 176.870 -0.008 0.000 1.076 151 L CA 1.391 56.226 54.840 -0.008 0.000 0.749 151 L CB -0.329 41.724 42.059 -0.010 0.000 0.893 151 L HN 0.173 nan 8.230 nan 0.000 0.432 152 R N 0.682 121.176 120.500 -0.010 0.000 4.624 152 R HA 0.036 4.376 4.340 -0.000 0.000 0.214 152 R C 0.613 176.909 176.300 -0.007 0.000 2.026 152 R CA -0.181 55.914 56.100 -0.009 0.000 1.676 152 R CB -0.274 30.018 30.300 -0.012 0.000 1.291 152 R HN 0.196 nan 8.270 nan 0.000 0.739 153 K N 0.441 120.838 120.400 -0.006 0.000 2.410 153 K HA 0.036 4.356 4.320 -0.000 0.000 0.259 153 K C 1.054 177.652 176.600 -0.004 0.000 1.099 153 K CA 0.648 56.932 56.287 -0.004 0.000 0.844 153 K CB 0.179 32.677 32.500 -0.003 0.000 1.096 153 K HN 0.467 nan 8.250 nan 0.000 0.504 154 G N -0.504 108.295 108.800 -0.003 0.000 4.918 154 G HA2 0.426 4.386 3.960 -0.000 0.000 0.220 154 G HA3 0.426 4.386 3.960 -0.000 0.000 0.220 154 G C -0.457 174.442 174.900 -0.002 0.000 2.090 154 G CA 0.495 45.594 45.100 -0.002 0.000 0.632 154 G HN 0.706 nan 8.290 nan 0.000 0.234 155 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 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440