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 3fpv_1_G DATA FIRST_RESID 16 DATA SEQUENCE VAARGGELTQ STHLTLEAAT KAARAAVEAA EKDGRHVSVA VVDRNGNTLV DATA SEQUENCE TLRGDGAGPQ SYESAERKAF TAVSWNAPTS ELAKRLAQAP TLKDIPGTLF DATA SEQUENCE LAGGTPVTAK GAPVAGIGVA GAPSGDLDEQ YARAGAAVLG H 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.095 176.094 0.001 0.000 1.182 16 V CA 0.000 62.300 62.300 0.001 0.000 1.235 16 V CB 0.000 31.823 31.823 0.001 0.000 1.184 17 A N 3.219 126.040 122.820 0.001 0.000 2.249 17 A HA 0.964 5.284 4.320 -0.000 0.000 0.314 17 A C 0.522 178.107 177.584 0.001 0.000 1.290 17 A CA 0.082 52.119 52.037 0.001 0.000 0.893 17 A CB 0.970 19.970 19.000 0.001 0.000 1.165 17 A HN 2.310 nan 8.150 nan 0.000 0.530 18 A N 3.584 126.405 122.820 0.002 0.000 2.371 18 A HA 0.735 5.055 4.320 -0.000 0.000 0.257 18 A C 0.611 178.196 177.584 0.002 0.000 1.089 18 A CA -0.306 51.732 52.037 0.002 0.000 0.794 18 A CB 0.296 19.298 19.000 0.002 0.000 1.029 18 A HN 1.052 nan 8.150 nan 0.000 0.488 19 R N 0.411 120.912 120.500 0.002 0.000 2.781 19 R HA 0.603 4.943 4.340 -0.000 0.000 0.268 19 R C 0.712 177.012 176.300 0.001 0.000 1.047 19 R CA -0.459 55.642 56.100 0.002 0.000 0.925 19 R CB 0.651 30.952 30.300 0.001 0.000 1.246 19 R HN 0.565 nan 8.270 nan 0.000 0.456 20 G N -0.659 108.141 108.800 0.001 0.000 2.712 20 G HA2 0.015 3.975 3.960 -0.000 0.000 0.212 20 G HA3 0.015 3.975 3.960 -0.000 0.000 0.212 20 G C 0.838 175.738 174.900 0.001 0.000 1.142 20 G CA 0.401 45.501 45.100 0.001 0.000 0.789 20 G HN 0.634 nan 8.290 nan 0.000 0.535 21 G N 0.076 108.876 108.800 0.000 0.000 2.939 21 G HA2 0.154 4.114 3.960 -0.000 0.000 0.210 21 G HA3 0.154 4.114 3.960 -0.000 0.000 0.210 21 G C 1.132 176.032 174.900 0.000 0.000 1.160 21 G CA -0.010 45.090 45.100 -0.000 0.000 0.770 21 G HN 0.470 nan 8.290 nan 0.000 0.543 22 E N -0.344 119.856 120.200 0.001 0.000 2.489 22 E HA 0.262 4.612 4.350 -0.000 0.000 0.193 22 E C 0.144 176.745 176.600 0.002 0.000 1.057 22 E CA -0.104 56.297 56.400 0.001 0.000 0.866 22 E CB 0.285 29.986 29.700 0.001 0.000 0.916 22 E HN 0.296 nan 8.360 nan 0.000 0.500 23 L N -0.053 121.171 121.223 0.001 0.000 2.346 23 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 23 L C -0.086 176.785 176.870 0.001 0.000 1.007 23 L CA -0.657 54.185 54.840 0.003 0.000 0.818 23 L CB 2.155 44.216 42.059 0.003 0.000 1.284 23 L HN -0.150 nan 8.230 nan 0.000 0.424 24 T N 1.098 115.654 114.554 0.003 0.000 2.896 24 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 24 T C -1.102 173.600 174.700 0.003 0.000 1.108 24 T CA -0.567 61.532 62.100 -0.000 0.000 1.004 24 T CB 1.884 70.750 68.868 -0.004 0.000 1.159 24 T HN 0.483 nan 8.240 nan 0.000 0.499 25 Q N 1.540 121.338 119.800 -0.004 0.000 2.257 25 Q HA 0.643 4.983 4.340 -0.000 0.000 0.262 25 Q C -0.651 175.336 176.000 -0.023 0.000 0.997 25 Q CA -0.733 55.069 55.803 -0.002 0.000 0.873 25 Q CB 2.063 30.798 28.738 -0.005 0.000 1.312 25 Q HN 0.845 nan 8.270 nan 0.000 0.450 26 S N -0.217 115.467 115.700 -0.027 0.000 2.569 26 S HA 0.665 5.135 4.470 -0.000 0.000 0.280 26 S C -0.628 173.809 174.600 -0.272 0.000 1.111 26 S CA -0.653 57.463 58.200 -0.139 0.000 0.887 26 S CB 1.915 65.032 63.200 -0.140 0.000 1.095 26 S HN 0.373 nan 8.310 nan 0.000 0.476 27 T N 3.010 117.324 114.554 -0.400 0.000 2.824 27 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 27 T C -0.933 173.417 174.700 -0.585 0.000 0.995 27 T CA -0.487 61.409 62.100 -0.340 0.000 1.009 27 T CB 0.445 69.213 68.868 -0.165 0.000 0.955 27 T HN 0.688 nan 8.240 nan 0.000 0.452 28 H N 1.199 120.257 119.070 -0.021 0.000 2.821 28 H HA 0.372 4.928 4.556 -0.000 0.000 0.373 28 H C -0.191 175.124 175.328 -0.020 0.000 1.165 28 H CA -0.903 55.132 56.048 -0.022 0.000 1.154 28 H CB 1.497 31.248 29.762 -0.019 0.000 1.765 28 H HN 0.374 nan 8.280 nan 0.000 0.549 29 L N 2.326 123.606 121.223 0.095 0.000 2.559 29 L HA -0.042 4.298 4.340 -0.000 0.000 0.282 29 L C 1.348 178.255 176.870 0.060 0.000 1.232 29 L CA 0.233 55.105 54.840 0.054 0.000 0.885 29 L CB 0.202 42.278 42.059 0.028 0.000 1.131 29 L HN 0.734 nan 8.230 nan 0.000 0.498 30 T N 0.331 114.906 114.554 0.034 0.000 2.856 30 T HA 0.047 4.397 4.350 -0.000 0.000 0.306 30 T C 1.004 175.708 174.700 0.007 0.000 1.062 30 T CA -0.683 61.428 62.100 0.018 0.000 1.083 30 T CB 0.981 69.857 68.868 0.013 0.000 0.984 30 T HN 0.507 nan 8.240 nan 0.000 0.542 31 L N 0.640 121.862 121.223 -0.001 0.000 2.079 31 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 31 L C 2.590 179.459 176.870 -0.001 0.000 1.081 31 L CA 2.020 56.858 54.840 -0.003 0.000 0.752 31 L CB -1.157 40.898 42.059 -0.007 0.000 0.896 31 L HN 0.919 nan 8.230 nan 0.000 0.433 32 E N -0.238 119.962 120.200 0.000 0.000 2.085 32 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 32 E C 2.136 178.736 176.600 -0.001 0.000 0.994 32 E CA 1.585 57.985 56.400 0.001 0.000 0.801 32 E CB -0.376 29.326 29.700 0.003 0.000 0.743 32 E HN 0.587 nan 8.360 nan 0.000 0.453 33 A N 0.401 123.220 122.820 -0.001 0.000 1.898 33 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 33 A C 2.380 179.958 177.584 -0.009 0.000 1.181 33 A CA 1.870 53.903 52.037 -0.007 0.000 0.620 33 A CB -0.845 18.151 19.000 -0.006 0.000 0.819 33 A HN 0.349 nan 8.150 nan 0.000 0.442 34 A N -0.887 121.931 122.820 -0.004 0.000 1.898 34 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 34 A C 2.289 179.869 177.584 -0.006 0.000 1.181 34 A CA 2.194 54.228 52.037 -0.005 0.000 0.620 34 A CB -1.215 17.784 19.000 -0.002 0.000 0.819 34 A HN 0.419 nan 8.150 nan 0.000 0.442 35 T N -0.314 114.237 114.554 -0.004 0.000 2.788 35 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 35 T C 1.956 176.655 174.700 -0.003 0.000 1.044 35 T CA 1.648 63.747 62.100 -0.002 0.000 1.139 35 T CB -0.162 68.707 68.868 0.001 0.000 0.867 35 T HN 0.595 nan 8.240 nan 0.000 0.454 36 K N 1.072 121.469 120.400 -0.005 0.000 2.057 36 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 36 K C 2.442 179.035 176.600 -0.011 0.000 1.049 36 K CA 1.245 57.528 56.287 -0.007 0.000 0.931 36 K CB -0.273 32.221 32.500 -0.010 0.000 0.714 36 K HN 0.292 nan 8.250 nan 0.000 0.440 37 A N 0.609 123.419 122.820 -0.016 0.000 1.968 37 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 37 A C 2.222 179.802 177.584 -0.008 0.000 1.169 37 A CA 1.443 53.469 52.037 -0.017 0.000 0.638 37 A CB -0.536 18.450 19.000 -0.023 0.000 0.812 37 A HN 0.453 nan 8.150 nan 0.000 0.446 38 A N 0.038 122.854 122.820 -0.007 0.000 1.873 38 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 38 A C 2.219 179.802 177.584 -0.003 0.000 1.186 38 A CA 1.387 53.421 52.037 -0.005 0.000 0.616 38 A CB -0.475 18.520 19.000 -0.008 0.000 0.823 38 A HN 0.495 nan 8.150 nan 0.000 0.442 39 R N -0.496 120.003 120.500 -0.002 0.000 2.105 39 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 39 R C 2.409 178.707 176.300 -0.005 0.000 1.135 39 R CA 1.281 57.380 56.100 -0.002 0.000 0.967 39 R CB -0.445 29.855 30.300 0.000 0.000 0.861 39 R HN 0.529 nan 8.270 nan 0.000 0.442 40 A N 0.937 123.756 122.820 -0.002 0.000 1.930 40 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 40 A C 2.331 179.918 177.584 0.005 0.000 1.175 40 A CA 1.518 53.556 52.037 0.002 0.000 0.627 40 A CB -0.523 18.480 19.000 0.004 0.000 0.815 40 A HN 0.399 nan 8.150 nan 0.000 0.443 41 A N -0.482 122.345 122.820 0.011 0.000 1.933 41 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 41 A C 2.219 179.788 177.584 -0.025 0.000 1.175 41 A CA 1.726 53.779 52.037 0.027 0.000 0.628 41 A CB -0.858 18.166 19.000 0.040 0.000 0.814 41 A HN 0.348 nan 8.150 nan 0.000 0.444 42 V N 1.025 120.918 119.914 -0.036 0.000 2.237 42 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 42 V C 2.426 178.454 176.094 -0.109 0.000 1.046 42 V CA 2.457 64.718 62.300 -0.064 0.000 1.007 42 V CB -0.932 30.875 31.823 -0.027 0.000 0.638 42 V HN 0.906 nan 8.190 nan 0.000 0.445 43 E N 1.028 121.186 120.200 -0.071 0.000 2.481 43 E HA 0.155 4.505 4.350 -0.000 0.000 0.195 43 E C 1.682 178.231 176.600 -0.086 0.000 1.047 43 E CA 0.951 57.309 56.400 -0.071 0.000 0.867 43 E CB -0.304 29.377 29.700 -0.032 0.000 0.858 43 E HN 0.468 nan 8.360 nan 0.000 0.513 44 A N 1.260 124.026 122.820 -0.091 0.000 1.970 44 A HA 0.247 4.566 4.320 -0.000 0.000 0.216 44 A C 2.400 179.792 177.584 -0.320 0.000 1.170 44 A CA 1.190 53.183 52.037 -0.072 0.000 0.645 44 A CB -0.514 18.525 19.000 0.064 0.000 0.816 44 A HN 0.385 nan 8.150 nan 0.000 0.447 45 A N -0.424 122.004 122.820 -0.653 0.000 1.970 45 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 45 A C 1.841 179.105 177.584 -0.533 0.000 1.170 45 A CA 1.210 52.555 52.037 -1.153 0.000 0.645 45 A CB -0.248 18.139 19.000 -1.022 0.000 0.816 45 A HN 0.401 nan 8.150 nan 0.000 0.447 46 E N 0.017 120.032 120.200 -0.308 0.000 2.274 46 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 46 E C 1.721 178.239 176.600 -0.137 0.000 0.996 46 E CA 0.821 57.108 56.400 -0.189 0.000 0.840 46 E CB -0.164 29.481 29.700 -0.091 0.000 0.772 46 E HN 0.658 nan 8.360 nan 0.000 0.491 47 K N 0.820 121.147 120.400 -0.122 0.000 2.209 47 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 47 K C 0.697 177.265 176.600 -0.054 0.000 1.048 47 K CA 1.204 57.453 56.287 -0.063 0.000 0.940 47 K CB 0.239 32.721 32.500 -0.030 0.000 0.729 47 K HN -0.090 nan 8.250 nan 0.000 0.451 48 D N -1.110 119.237 120.400 -0.088 0.000 2.363 48 D HA 0.132 4.772 4.640 -0.000 0.000 0.214 48 D C 0.413 176.659 176.300 -0.091 0.000 1.093 48 D CA 0.591 54.568 54.000 -0.039 0.000 0.837 48 D CB 0.828 41.667 40.800 0.065 0.000 0.948 48 D HN 0.341 nan 8.370 nan 0.000 0.507 49 G N 1.421 110.126 108.800 -0.159 0.000 2.198 49 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 49 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 49 G C 0.387 175.027 174.900 -0.433 0.000 1.025 49 G CA 0.099 45.063 45.100 -0.226 0.000 0.769 49 G HN 0.244 nan 8.290 nan 0.000 0.507 50 R N -0.208 120.026 120.500 -0.443 0.000 2.598 50 R HA 0.698 5.038 4.340 -0.000 0.000 0.279 50 R C -0.299 175.672 176.300 -0.548 0.000 0.984 50 R CA -0.642 55.203 56.100 -0.424 0.000 0.999 50 R CB 0.858 31.073 30.300 -0.143 0.000 1.114 50 R HN 0.372 nan 8.270 nan 0.000 0.493 51 H N 1.867 120.922 119.070 -0.027 0.000 2.800 51 H HA 0.354 4.910 4.556 -0.000 0.000 0.322 51 H C -0.723 174.605 175.328 -0.001 0.000 0.979 51 H CA -0.641 55.393 56.048 -0.023 0.000 1.277 51 H CB 1.034 30.793 29.762 -0.006 0.000 1.484 51 H HN 0.371 nan 8.280 nan 0.000 0.512 52 V N 0.403 120.369 119.914 0.087 0.000 3.074 52 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 52 V C 0.183 176.317 176.094 0.067 0.000 1.117 52 V CA -0.883 61.458 62.300 0.068 0.000 1.014 52 V CB 2.213 34.062 31.823 0.043 0.000 1.057 52 V HN 0.553 nan 8.190 nan 0.000 0.438 53 S N 0.849 116.586 115.700 0.063 0.000 2.565 53 S HA 0.821 5.291 4.470 -0.000 0.000 0.290 53 S C -0.480 174.119 174.600 -0.002 0.000 1.150 53 S CA -0.533 57.691 58.200 0.040 0.000 1.058 53 S CB 1.580 64.810 63.200 0.050 0.000 1.032 53 S HN 0.809 nan 8.310 nan 0.000 0.510 54 V N 1.651 121.547 119.914 -0.029 0.000 2.604 54 V HA 0.862 4.982 4.120 -0.000 0.000 0.305 54 V C -0.189 175.850 176.094 -0.092 0.000 1.043 54 V CA -0.713 61.563 62.300 -0.039 0.000 0.888 54 V CB 1.505 33.321 31.823 -0.013 0.000 0.995 54 V HN 0.986 nan 8.190 nan 0.000 0.429 55 A N 3.748 126.514 122.820 -0.089 0.000 2.414 55 A HA 0.900 5.219 4.320 -0.000 0.000 0.306 55 A C -1.157 176.398 177.584 -0.048 0.000 1.054 55 A CA -0.600 51.375 52.037 -0.102 0.000 0.724 55 A CB 2.006 20.916 19.000 -0.150 0.000 1.267 55 A HN 0.681 nan 8.150 nan 0.000 0.418 56 V N 2.641 122.534 119.914 -0.036 0.000 2.378 56 V HA 0.454 4.574 4.120 -0.000 0.000 0.288 56 V C -0.497 175.595 176.094 -0.004 0.000 1.016 56 V CA -0.464 61.827 62.300 -0.016 0.000 0.840 56 V CB 1.355 33.170 31.823 -0.012 0.000 0.994 56 V HN 0.652 nan 8.190 nan 0.000 0.431 57 V N 4.135 124.053 119.914 0.008 0.000 2.417 57 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 57 V C 0.276 176.379 176.094 0.015 0.000 1.024 57 V CA -0.628 61.690 62.300 0.030 0.000 0.861 57 V CB 1.730 33.602 31.823 0.081 0.000 0.985 57 V HN 0.891 nan 8.190 nan 0.000 0.436 58 D N 2.717 123.134 120.400 0.028 0.000 2.362 58 D HA -0.018 4.622 4.640 -0.000 0.000 0.238 58 D C 1.195 177.496 176.300 0.001 0.000 1.212 58 D CA -0.277 53.748 54.000 0.041 0.000 0.902 58 D CB 0.964 41.807 40.800 0.072 0.000 1.180 58 D HN 0.552 nan 8.370 nan 0.000 0.445 59 R N 1.531 122.028 120.500 -0.005 0.000 2.241 59 R HA -0.152 4.188 4.340 -0.000 0.000 0.224 59 R C 1.011 177.269 176.300 -0.071 0.000 1.101 59 R CA 1.368 57.420 56.100 -0.080 0.000 0.995 59 R CB -0.405 29.841 30.300 -0.091 0.000 0.870 59 R HN 0.406 nan 8.270 nan 0.000 0.463 60 N N -0.736 117.971 118.700 0.013 0.000 2.362 60 N HA 0.070 4.810 4.740 -0.000 0.000 0.211 60 N C 0.053 175.584 175.510 0.035 0.000 1.170 60 N CA 0.366 53.431 53.050 0.025 0.000 0.828 60 N CB -0.024 38.509 38.487 0.077 0.000 1.034 60 N HN 0.187 nan 8.380 nan 0.000 0.475 61 G N 0.706 109.530 108.800 0.039 0.000 2.690 61 G HA2 0.011 3.971 3.960 -0.000 0.000 0.294 61 G HA3 0.011 3.971 3.960 -0.000 0.000 0.294 61 G C -0.206 174.785 174.900 0.152 0.000 0.793 61 G CA -0.621 44.528 45.100 0.082 0.000 1.818 61 G HN 0.245 nan 8.290 nan 0.000 0.515 62 N N 1.523 120.271 118.700 0.080 0.000 2.458 62 N HA 0.034 4.774 4.740 -0.000 0.000 0.258 62 N C 0.726 176.266 175.510 0.051 0.000 1.219 62 N CA 0.374 53.456 53.050 0.054 0.000 0.902 62 N CB 0.685 39.183 38.487 0.017 0.000 1.076 62 N HN 0.281 nan 8.380 nan 0.000 0.455 63 T N 2.369 116.948 114.554 0.043 0.000 2.902 63 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 63 T C 1.734 176.439 174.700 0.009 0.000 1.012 63 T CA 0.005 62.118 62.100 0.022 0.000 1.151 63 T CB 0.480 69.352 68.868 0.007 0.000 0.946 63 T HN 0.319 nan 8.240 nan 0.000 0.542 64 L N 2.434 123.658 121.223 0.002 0.000 2.445 64 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 64 L C 0.186 177.054 176.870 -0.003 0.000 1.053 64 L CA 0.029 54.867 54.840 -0.003 0.000 0.841 64 L CB 0.220 42.277 42.059 -0.004 0.000 1.074 64 L HN 0.354 nan 8.230 nan 0.000 0.479 65 V N 0.123 120.031 119.914 -0.009 0.000 2.709 65 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 65 V C -0.409 175.665 176.094 -0.034 0.000 1.062 65 V CA -0.558 61.736 62.300 -0.010 0.000 0.901 65 V CB 1.911 33.729 31.823 -0.009 0.000 1.003 65 V HN 0.319 nan 8.190 nan 0.000 0.425 66 T N 2.697 117.236 114.554 -0.024 0.000 2.863 66 T HA 0.863 5.213 4.350 -0.000 0.000 0.285 66 T C -1.016 173.690 174.700 0.010 0.000 1.009 66 T CA -0.699 61.357 62.100 -0.074 0.000 0.989 66 T CB 1.592 70.365 68.868 -0.159 0.000 1.004 66 T HN 0.394 nan 8.240 nan 0.000 0.455 67 L N 2.188 123.409 121.223 -0.003 0.000 2.404 67 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 67 L C 0.212 177.135 176.870 0.089 0.000 0.980 67 L CA -0.960 53.913 54.840 0.054 0.000 0.836 67 L CB 2.107 44.182 42.059 0.027 0.000 1.238 67 L HN 0.632 nan 8.230 nan 0.000 0.408 68 R N 1.993 122.597 120.500 0.172 0.000 2.210 68 R HA 0.400 4.740 4.340 -0.000 0.000 0.338 68 R C 0.333 176.690 176.300 0.094 0.000 1.062 68 R CA -0.277 55.931 56.100 0.180 0.000 0.902 68 R CB 0.975 31.405 30.300 0.217 0.000 1.050 68 R HN 0.819 nan 8.270 nan 0.000 0.461 69 G N 3.008 111.856 108.800 0.080 0.000 2.544 69 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.242 69 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.242 69 G C -0.501 174.423 174.900 0.040 0.000 1.247 69 G CA -0.561 44.578 45.100 0.065 0.000 0.840 69 G HN 0.647 nan 8.290 nan 0.000 0.578 70 D N 0.519 120.929 120.400 0.016 0.000 2.412 70 D HA 0.314 4.954 4.640 -0.000 0.000 0.257 70 D C 1.402 177.592 176.300 -0.183 0.000 1.217 70 D CA 1.590 55.556 54.000 -0.058 0.000 0.897 70 D CB 0.809 41.575 40.800 -0.057 0.000 1.132 70 D HN 0.860 nan 8.370 nan 0.000 0.493 71 G N 1.729 110.434 108.800 -0.159 0.000 2.143 71 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.249 71 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.249 71 G C 0.530 175.377 174.900 -0.087 0.000 0.981 71 G CA 0.125 45.099 45.100 -0.211 0.000 0.665 71 G HN 0.841 nan 8.290 nan 0.000 0.528 72 A N 0.300 123.121 122.820 0.002 0.000 2.462 72 A HA 0.664 4.984 4.320 -0.000 0.000 0.243 72 A C 1.349 178.964 177.584 0.052 0.000 1.076 72 A CA 0.858 52.938 52.037 0.070 0.000 0.773 72 A CB 0.319 19.373 19.000 0.089 0.000 1.010 72 A HN 1.868 nan 8.150 nan 0.000 0.493 73 G N 1.784 110.623 108.800 0.065 0.000 2.484 73 G HA2 0.365 4.325 3.960 -0.000 0.000 0.235 73 G HA3 0.365 4.325 3.960 -0.000 0.000 0.235 73 G C -1.050 173.885 174.900 0.057 0.000 1.282 73 G CA -0.425 44.707 45.100 0.053 0.000 0.857 73 G HN 0.567 nan 8.290 nan 0.000 0.571 74 P HA -0.130 nan 4.420 nan 0.000 0.223 74 P C 1.514 178.850 177.300 0.061 0.000 1.151 74 P CA 0.915 64.038 63.100 0.038 0.000 0.787 74 P CB 0.271 31.981 31.700 0.017 0.000 0.788 75 Q N 1.114 120.951 119.800 0.062 0.000 2.378 75 Q HA -0.050 4.290 4.340 -0.000 0.000 0.205 75 Q C 1.721 177.775 176.000 0.091 0.000 0.954 75 Q CA 1.835 57.678 55.803 0.068 0.000 0.901 75 Q CB -1.054 27.715 28.738 0.053 0.000 0.981 75 Q HN 0.323 nan 8.270 nan 0.000 0.483 76 S N -0.908 114.854 115.700 0.103 0.000 2.470 76 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 76 S C 1.833 176.498 174.600 0.108 0.000 1.006 76 S CA 0.227 58.484 58.200 0.095 0.000 0.934 76 S CB -0.712 62.542 63.200 0.090 0.000 0.778 76 S HN 0.445 nan 8.310 nan 0.000 0.517 77 Y N 2.190 122.503 120.300 0.022 0.000 2.070 77 Y HA -0.085 4.465 4.550 -0.000 0.000 0.280 77 Y C 2.572 178.482 175.900 0.017 0.000 1.148 77 Y CA 2.206 60.316 58.100 0.018 0.000 1.125 77 Y CB -0.355 38.112 38.460 0.011 0.000 0.975 77 Y HN 0.286 nan 8.280 nan 0.000 0.492 78 E N -1.113 119.211 120.200 0.207 0.000 2.152 78 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 78 E C 2.403 179.020 176.600 0.029 0.000 0.983 78 E CA 0.846 57.307 56.400 0.102 0.000 0.818 78 E CB -0.132 29.642 29.700 0.124 0.000 0.758 78 E HN 0.361 nan 8.360 nan 0.000 0.467 79 S N 0.070 115.796 115.700 0.043 0.000 2.359 79 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 79 S C 2.022 176.628 174.600 0.011 0.000 1.035 79 S CA 1.208 59.428 58.200 0.033 0.000 1.018 79 S CB -0.140 63.088 63.200 0.046 0.000 0.876 79 S HN 0.397 nan 8.310 nan 0.000 0.448 80 A N 1.168 123.978 122.820 -0.015 0.000 1.908 80 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 80 A C 1.983 179.537 177.584 -0.050 0.000 1.181 80 A CA 1.761 53.776 52.037 -0.038 0.000 0.627 80 A CB -0.735 18.219 19.000 -0.077 0.000 0.818 80 A HN 0.660 nan 8.150 nan 0.000 0.445 81 E N -0.631 119.516 120.200 -0.089 0.000 2.058 81 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 81 E C 2.333 178.942 176.600 0.015 0.000 0.997 81 E CA 1.345 57.704 56.400 -0.068 0.000 0.801 81 E CB -0.186 29.455 29.700 -0.099 0.000 0.746 81 E HN 0.571 nan 8.360 nan 0.000 0.450 82 R N 0.612 121.122 120.500 0.016 0.000 2.153 82 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 82 R C 2.268 178.632 176.300 0.107 0.000 1.072 82 R CA 0.579 56.713 56.100 0.058 0.000 0.990 82 R CB -0.009 30.305 30.300 0.024 0.000 0.889 82 R HN 0.034 nan 8.270 nan 0.000 0.452 83 K N 0.811 121.244 120.400 0.055 0.000 2.026 83 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 83 K C 2.195 178.817 176.600 0.036 0.000 1.048 83 K CA 1.493 57.800 56.287 0.033 0.000 0.929 83 K CB -0.162 32.349 32.500 0.018 0.000 0.713 83 K HN 0.109 nan 8.250 nan 0.000 0.439 84 A N 0.989 123.833 122.820 0.041 0.000 1.902 84 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 84 A C 2.008 179.620 177.584 0.047 0.000 1.181 84 A CA 1.269 53.323 52.037 0.029 0.000 0.623 84 A CB -0.716 18.296 19.000 0.019 0.000 0.818 84 A HN 0.377 nan 8.150 nan 0.000 0.443 85 F N 1.452 121.371 119.950 -0.052 0.000 2.102 85 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 85 F C 2.496 178.249 175.800 -0.078 0.000 1.105 85 F CA 2.357 60.319 58.000 -0.063 0.000 1.239 85 F CB -0.584 38.386 39.000 -0.051 0.000 0.991 85 F HN 0.223 nan 8.300 nan 0.000 0.474 86 T N 0.679 115.304 114.554 0.117 0.000 2.684 86 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 86 T C 2.213 176.898 174.700 -0.025 0.000 1.036 86 T CA 1.434 63.551 62.100 0.028 0.000 1.148 86 T CB -0.944 67.889 68.868 -0.059 0.000 0.863 86 T HN 0.384 nan 8.240 nan 0.000 0.436 87 A N 0.712 123.507 122.820 -0.041 0.000 1.877 87 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 87 A C 2.558 180.106 177.584 -0.060 0.000 1.186 87 A CA 1.465 53.486 52.037 -0.027 0.000 0.620 87 A CB -1.104 17.880 19.000 -0.026 0.000 0.822 87 A HN 0.350 nan 8.150 nan 0.000 0.443 88 V N -0.428 119.401 119.914 -0.142 0.000 2.809 88 V HA -0.103 4.016 4.120 -0.000 0.000 0.256 88 V C 2.463 178.382 176.094 -0.291 0.000 1.080 88 V CA 2.220 64.410 62.300 -0.183 0.000 1.102 88 V CB -0.271 31.440 31.823 -0.187 0.000 0.705 88 V HN 0.538 nan 8.190 nan 0.000 0.475 89 S N -1.040 114.390 115.700 -0.450 0.000 2.406 89 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 89 S C 1.160 175.334 174.600 -0.711 0.000 1.020 89 S CA 1.178 58.924 58.200 -0.757 0.000 0.965 89 S CB -0.182 62.304 63.200 -1.190 0.000 0.798 89 S HN 0.831 nan 8.310 nan 0.000 0.488 90 W N 0.903 122.118 121.300 -0.140 0.000 2.684 90 W HA 0.388 5.048 4.660 -0.000 0.000 0.381 90 W C 0.491 176.968 176.519 -0.071 0.000 0.975 90 W CA -0.527 56.770 57.345 -0.080 0.000 1.789 90 W CB -0.731 28.700 29.460 -0.048 0.000 1.161 90 W HN 0.282 nan 8.180 nan 0.000 0.564 91 N N 1.560 120.295 118.700 0.059 0.000 2.727 91 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 91 N C -0.881 174.658 175.510 0.047 0.000 1.048 91 N CA 1.205 54.269 53.050 0.023 0.000 0.714 91 N CB -0.986 37.504 38.487 0.005 0.000 0.959 91 N HN 0.106 nan 8.380 nan 0.000 0.544 92 A N -0.588 122.270 122.820 0.064 0.000 2.498 92 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 92 A C -2.759 174.837 177.584 0.020 0.000 1.075 92 A CA -1.423 50.639 52.037 0.042 0.000 0.714 92 A CB 1.440 20.471 19.000 0.053 0.000 1.299 92 A HN 0.116 nan 8.150 nan 0.000 0.407 93 P HA 0.052 nan 4.420 nan 0.000 0.265 93 P C 1.115 178.411 177.300 -0.008 0.000 1.187 93 P CA 0.686 63.784 63.100 -0.003 0.000 0.766 93 P CB 0.534 32.231 31.700 -0.005 0.000 0.820 94 T N -1.505 113.038 114.554 -0.018 0.000 2.995 94 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 94 T C 1.740 176.440 174.700 0.000 0.000 1.091 94 T CA 1.287 63.366 62.100 -0.035 0.000 1.128 94 T CB -0.891 67.949 68.868 -0.046 0.000 0.891 94 T HN 0.432 nan 8.240 nan 0.000 0.492 95 S N 1.446 117.148 115.700 0.002 0.000 2.382 95 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 95 S C 2.076 176.684 174.600 0.013 0.000 1.027 95 S CA 1.025 59.231 58.200 0.009 0.000 0.991 95 S CB -0.550 62.648 63.200 -0.003 0.000 0.823 95 S HN 0.611 nan 8.310 nan 0.000 0.469 96 E N 0.946 121.151 120.200 0.007 0.000 2.072 96 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 96 E C 2.083 178.694 176.600 0.018 0.000 0.985 96 E CA 1.095 57.500 56.400 0.008 0.000 0.801 96 E CB -0.179 29.524 29.700 0.004 0.000 0.750 96 E HN 0.585 nan 8.360 nan 0.000 0.452 97 L N 0.216 121.454 121.223 0.025 0.000 2.141 97 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 97 L C 2.571 179.561 176.870 0.200 0.000 1.094 97 L CA 0.851 55.725 54.840 0.056 0.000 0.763 97 L CB -0.337 41.692 42.059 -0.052 0.000 0.908 97 L HN 0.145 nan 8.230 nan 0.000 0.437 98 A N 0.242 123.169 122.820 0.179 0.000 2.019 98 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 98 A C 2.186 179.807 177.584 0.062 0.000 1.164 98 A CA 1.413 53.562 52.037 0.186 0.000 0.644 98 A CB -0.286 18.791 19.000 0.129 0.000 0.805 98 A HN 0.334 nan 8.150 nan 0.000 0.449 99 K N -0.433 119.987 120.400 0.033 0.000 2.362 99 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 99 K C 1.797 178.380 176.600 -0.029 0.000 1.046 99 K CA 0.754 57.040 56.287 -0.003 0.000 0.952 99 K CB -0.072 32.426 32.500 -0.003 0.000 0.753 99 K HN 0.389 nan 8.250 nan 0.000 0.466 100 R N 0.460 120.939 120.500 -0.035 0.000 2.276 100 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 100 R C 1.611 177.830 176.300 -0.135 0.000 1.017 100 R CA 0.481 56.531 56.100 -0.082 0.000 1.010 100 R CB -0.053 30.187 30.300 -0.100 0.000 0.900 100 R HN 0.195 nan 8.270 nan 0.000 0.469 101 L N -0.257 120.877 121.223 -0.147 0.000 2.418 101 L HA 0.036 4.376 4.340 -0.000 0.000 0.218 101 L C 2.464 179.260 176.870 -0.124 0.000 1.125 101 L CA 0.302 55.024 54.840 -0.196 0.000 0.835 101 L CB -0.386 41.541 42.059 -0.220 0.000 0.953 101 L HN 0.169 nan 8.230 nan 0.000 0.454 102 A N 0.910 123.679 122.820 -0.085 0.000 1.883 102 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 102 A C 2.219 179.766 177.584 -0.062 0.000 1.186 102 A CA 2.000 54.000 52.037 -0.062 0.000 0.624 102 A CB -0.374 18.599 19.000 -0.045 0.000 0.822 102 A HN 0.603 nan 8.150 nan 0.000 0.444 103 Q N -1.867 117.893 119.800 -0.067 0.000 2.319 103 Q HA 0.472 4.812 4.340 -0.000 0.000 0.209 103 Q C 0.282 176.239 176.000 -0.072 0.000 0.884 103 Q CA 0.714 56.481 55.803 -0.059 0.000 0.938 103 Q CB 0.324 29.033 28.738 -0.048 0.000 1.098 103 Q HN 0.540 nan 8.270 nan 0.000 0.517 104 A N 2.597 125.356 122.820 -0.102 0.000 3.082 104 A HA 0.395 4.715 4.320 -0.000 0.000 0.328 104 A C -2.181 175.304 177.584 -0.166 0.000 1.089 104 A CA -1.162 50.802 52.037 -0.121 0.000 0.802 104 A CB 0.916 19.838 19.000 -0.131 0.000 1.138 104 A HN 0.026 nan 8.150 nan 0.000 0.474 105 P HA -0.129 nan 4.420 nan 0.000 0.222 105 P C 1.198 178.394 177.300 -0.172 0.000 1.147 105 P CA 1.880 64.892 63.100 -0.147 0.000 0.790 105 P CB -0.050 31.594 31.700 -0.094 0.000 0.780 106 T N -4.415 110.052 114.554 -0.146 0.000 3.086 106 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 106 T C 1.743 176.359 174.700 -0.139 0.000 1.074 106 T CA -0.188 61.844 62.100 -0.115 0.000 0.988 106 T CB -0.916 67.916 68.868 -0.059 0.000 0.988 106 T HN -0.041 nan 8.240 nan 0.000 0.530 107 L N 1.333 122.402 121.223 -0.255 0.000 2.127 107 L HA -0.092 4.247 4.340 -0.000 0.000 0.211 107 L C 2.755 179.398 176.870 -0.379 0.000 1.089 107 L CA 1.712 56.353 54.840 -0.332 0.000 0.757 107 L CB -0.403 41.304 42.059 -0.586 0.000 0.899 107 L HN 0.501 nan 8.230 nan 0.000 0.434 108 K N -1.392 118.704 120.400 -0.507 0.000 2.504 108 K HA -0.090 4.230 4.320 -0.000 0.000 0.195 108 K C 0.553 177.170 176.600 0.029 0.000 1.036 108 K CA 0.952 57.077 56.287 -0.271 0.000 0.984 108 K CB -0.014 32.332 32.500 -0.257 0.000 0.788 108 K HN 0.218 nan 8.250 nan 0.000 0.488 109 D N 1.218 121.625 120.400 0.012 0.000 2.349 109 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 109 D C 0.320 176.685 176.300 0.109 0.000 1.063 109 D CA 0.025 54.058 54.000 0.054 0.000 0.847 109 D CB 0.156 40.967 40.800 0.019 0.000 0.933 109 D HN 0.242 nan 8.370 nan 0.000 0.513 110 I N 2.865 123.545 120.570 0.183 0.000 2.587 110 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 110 I C -2.010 174.246 176.117 0.233 0.000 1.134 110 I CA -1.406 60.043 61.300 0.248 0.000 1.410 110 I CB 0.208 38.457 38.000 0.416 0.000 1.392 110 I HN -0.343 nan 8.210 nan 0.000 0.545 111 P HA 0.042 nan 4.420 nan 0.000 0.265 111 P C 0.830 178.168 177.300 0.063 0.000 1.193 111 P CA 0.596 63.748 63.100 0.086 0.000 0.765 111 P CB 0.669 32.398 31.700 0.049 0.000 0.823 112 G N 1.303 110.078 108.800 -0.042 0.000 2.213 112 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 112 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 112 G C 0.299 175.128 174.900 -0.118 0.000 0.991 112 G CA 0.242 45.159 45.100 -0.305 0.000 0.629 112 G HN 0.844 nan 8.290 nan 0.000 0.517 113 T N -1.247 113.413 114.554 0.177 0.000 2.928 113 T HA 0.756 5.106 4.350 -0.000 0.000 0.284 113 T C -0.537 174.298 174.700 0.226 0.000 1.008 113 T CA -0.381 61.906 62.100 0.311 0.000 1.057 113 T CB 2.493 71.672 68.868 0.518 0.000 1.018 113 T HN 1.310 nan 8.240 nan 0.000 0.493 114 L N 2.109 123.417 121.223 0.142 0.000 2.441 114 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 114 L C -1.684 175.222 176.870 0.060 0.000 0.973 114 L CA -0.887 54.042 54.840 0.149 0.000 0.842 114 L CB 1.248 43.364 42.059 0.095 0.000 1.239 114 L HN 0.734 nan 8.230 nan 0.000 0.406 115 F N 6.967 126.956 119.950 0.066 0.000 2.467 115 F HA 0.619 5.146 4.527 -0.000 0.000 0.349 115 F C -0.374 175.439 175.800 0.021 0.000 1.182 115 F CA -0.289 57.731 58.000 0.034 0.000 1.279 115 F CB 0.654 39.650 39.000 -0.007 0.000 1.626 115 F HN 0.390 nan 8.300 nan 0.000 0.596 116 L N 1.620 122.904 121.223 0.101 0.000 2.611 116 L HA 0.744 5.084 4.340 -0.000 0.000 0.260 116 L C -0.718 176.174 176.870 0.036 0.000 0.924 116 L CA -0.705 54.179 54.840 0.074 0.000 0.901 116 L CB 1.299 43.404 42.059 0.076 0.000 1.369 116 L HN 0.252 nan 8.230 nan 0.000 0.415 117 A N 2.674 125.510 122.820 0.027 0.000 2.498 117 A HA 0.566 4.886 4.320 -0.000 0.000 0.239 117 A C 1.189 178.777 177.584 0.006 0.000 1.068 117 A CA 0.896 52.939 52.037 0.009 0.000 0.766 117 A CB -0.103 18.898 19.000 0.001 0.000 1.003 117 A HN 2.093 nan 8.150 nan 0.000 0.497 118 G N 0.704 109.504 108.800 -0.001 0.000 2.613 118 G HA2 0.231 4.191 3.960 -0.000 0.000 0.199 118 G HA3 0.231 4.191 3.960 -0.000 0.000 0.199 118 G C 0.455 175.359 174.900 0.006 0.000 0.991 118 G CA 0.195 45.298 45.100 0.006 0.000 0.756 118 G HN 1.770 nan 8.290 nan 0.000 0.515 119 G N -0.335 108.464 108.800 -0.002 0.000 2.415 119 G HA2 0.654 4.614 3.960 -0.000 0.000 0.327 119 G HA3 0.654 4.614 3.960 -0.000 0.000 0.327 119 G C -0.858 174.036 174.900 -0.010 0.000 1.182 119 G CA 0.342 45.439 45.100 -0.005 0.000 0.924 119 G HN 0.707 nan 8.290 nan 0.000 0.470 120 T N 3.119 117.667 114.554 -0.009 0.000 3.032 120 T HA 0.644 4.994 4.350 -0.000 0.000 0.312 120 T C -2.853 171.838 174.700 -0.016 0.000 1.078 120 T CA -1.271 60.823 62.100 -0.011 0.000 1.028 120 T CB 2.388 71.250 68.868 -0.009 0.000 1.091 120 T HN 0.357 nan 8.240 nan 0.000 0.457 121 P HA 0.422 nan 4.420 nan 0.000 0.278 121 P C -0.939 176.346 177.300 -0.025 0.000 1.238 121 P CA -0.383 62.702 63.100 -0.026 0.000 0.794 121 P CB 0.972 32.659 31.700 -0.022 0.000 0.955 122 V N 2.550 122.445 119.914 -0.030 0.000 2.483 122 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 122 V C 0.819 176.892 176.094 -0.035 0.000 1.035 122 V CA -0.313 61.969 62.300 -0.030 0.000 0.896 122 V CB 1.479 33.285 31.823 -0.029 0.000 0.986 122 V HN 0.757 nan 8.190 nan 0.000 0.447 123 T N 1.167 115.701 114.554 -0.032 0.000 2.940 123 T HA 0.879 5.229 4.350 -0.000 0.000 0.288 123 T C -0.404 174.275 174.700 -0.036 0.000 1.033 123 T CA -0.670 61.409 62.100 -0.036 0.000 1.033 123 T CB 2.061 70.913 68.868 -0.028 0.000 1.079 123 T HN 1.125 nan 8.240 nan 0.000 0.496 124 A N 1.986 124.781 122.820 -0.042 0.000 2.385 124 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 124 A C 0.002 177.564 177.584 -0.037 0.000 1.094 124 A CA -0.945 51.068 52.037 -0.039 0.000 0.729 124 A CB 0.446 19.418 19.000 -0.047 0.000 1.194 124 A HN 0.736 nan 8.150 nan 0.000 0.442 125 K N 1.335 121.719 120.400 -0.027 0.000 3.148 125 K HA -0.226 4.094 4.320 -0.000 0.000 0.267 125 K C 1.120 177.706 176.600 -0.024 0.000 0.996 125 K CA 1.589 57.862 56.287 -0.023 0.000 0.737 125 K CB -1.829 30.656 32.500 -0.024 0.000 1.308 125 K HN 2.448 nan 8.250 nan 0.000 0.470 126 G N -1.932 106.855 108.800 -0.022 0.000 2.253 126 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 126 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 126 G C 0.233 175.117 174.900 -0.026 0.000 0.998 126 G CA 0.605 45.693 45.100 -0.020 0.000 0.621 126 G HN 1.127 nan 8.290 nan 0.000 0.524 127 A N 1.642 124.441 122.820 -0.036 0.000 2.305 127 A HA 0.795 5.115 4.320 -0.000 0.000 0.322 127 A C -2.096 175.453 177.584 -0.058 0.000 1.187 127 A CA -1.321 50.687 52.037 -0.047 0.000 0.825 127 A CB 1.338 20.305 19.000 -0.055 0.000 1.164 127 A HN 0.196 nan 8.150 nan 0.000 0.498 128 P HA 0.171 nan 4.420 nan 0.000 0.271 128 P C 0.622 177.870 177.300 -0.087 0.000 1.220 128 P CA 0.112 63.170 63.100 -0.070 0.000 0.768 128 P CB 1.160 32.812 31.700 -0.080 0.000 0.848 129 V N 0.005 119.875 119.914 -0.074 0.000 3.539 129 V HA 0.678 4.798 4.120 -0.000 0.000 0.262 129 V C 0.432 176.505 176.094 -0.035 0.000 1.381 129 V CA 0.484 62.739 62.300 -0.076 0.000 1.060 129 V CB -0.113 31.664 31.823 -0.077 0.000 0.842 129 V HN 0.645 nan 8.190 nan 0.000 0.445 130 A N -0.431 122.366 122.820 -0.038 0.000 2.610 130 A HA 0.881 5.201 4.320 -0.000 0.000 0.291 130 A C -0.303 177.257 177.584 -0.041 0.000 1.086 130 A CA -0.065 51.955 52.037 -0.028 0.000 0.677 130 A CB 1.147 20.142 19.000 -0.007 0.000 1.278 130 A HN 1.046 nan 8.150 nan 0.000 0.414 131 G N -0.151 108.626 108.800 -0.038 0.000 2.452 131 G HA2 0.606 4.566 3.960 -0.000 0.000 0.324 131 G HA3 0.606 4.566 3.960 -0.000 0.000 0.324 131 G C -0.982 173.908 174.900 -0.017 0.000 1.214 131 G CA -0.519 44.561 45.100 -0.033 0.000 0.947 131 G HN 0.647 nan 8.290 nan 0.000 0.478 132 I N 1.495 122.057 120.570 -0.013 0.000 2.339 132 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 132 I C 0.625 176.741 176.117 -0.002 0.000 0.994 132 I CA -0.589 60.706 61.300 -0.007 0.000 1.191 132 I CB 2.058 40.056 38.000 -0.004 0.000 1.343 132 I HN 0.526 nan 8.210 nan 0.000 0.458 133 G N 5.780 114.578 108.800 -0.004 0.000 2.478 133 G HA2 0.623 4.583 3.960 -0.000 0.000 0.317 133 G HA3 0.623 4.583 3.960 -0.000 0.000 0.317 133 G C -1.073 173.830 174.900 0.005 0.000 1.259 133 G CA -0.328 44.772 45.100 0.000 0.000 0.933 133 G HN 0.330 nan 8.290 nan 0.000 0.478 134 V N 1.154 121.084 119.914 0.026 0.000 2.540 134 V HA 0.825 4.945 4.120 -0.000 0.000 0.302 134 V C 0.164 176.289 176.094 0.053 0.000 1.035 134 V CA -0.660 61.670 62.300 0.050 0.000 0.873 134 V CB 1.472 33.358 31.823 0.105 0.000 0.992 134 V HN 1.131 nan 8.190 nan 0.000 0.428 135 A N 2.803 125.655 122.820 0.053 0.000 2.393 135 A HA 0.883 5.203 4.320 -0.000 0.000 0.306 135 A C 0.548 178.178 177.584 0.078 0.000 1.050 135 A CA 0.088 52.161 52.037 0.061 0.000 0.724 135 A CB 1.817 20.845 19.000 0.047 0.000 1.248 135 A HN 1.811 nan 8.150 nan 0.000 0.424 136 G N -0.280 108.571 108.800 0.085 0.000 2.370 136 G HA2 0.390 4.350 3.960 -0.000 0.000 0.174 136 G HA3 0.390 4.350 3.960 -0.000 0.000 0.174 136 G C 0.542 175.499 174.900 0.094 0.000 1.002 136 G CA 0.298 45.450 45.100 0.085 0.000 0.730 136 G HN 1.965 nan 8.290 nan 0.000 0.497 137 A N 0.772 123.661 122.820 0.114 0.000 2.366 137 A HA 0.666 4.986 4.320 -0.000 0.000 0.250 137 A C -0.007 177.625 177.584 0.080 0.000 1.099 137 A CA 0.146 52.259 52.037 0.126 0.000 0.794 137 A CB 0.157 19.275 19.000 0.197 0.000 1.056 137 A HN 0.053 nan 8.150 nan 0.000 0.499 138 P HA -0.087 nan 4.420 nan 0.000 0.217 138 P C 0.429 177.748 177.300 0.032 0.000 1.148 138 P CA 1.979 65.106 63.100 0.045 0.000 0.834 138 P CB 0.036 31.759 31.700 0.038 0.000 0.783 139 S N -3.827 111.888 115.700 0.025 0.000 2.618 139 S HA 0.585 5.054 4.470 -0.000 0.000 0.277 139 S C 1.197 175.800 174.600 0.004 0.000 1.138 139 S CA -0.259 57.948 58.200 0.011 0.000 0.844 139 S CB 1.359 64.557 63.200 -0.004 0.000 1.127 139 S HN 0.034 nan 8.310 nan 0.000 0.474 140 G N 0.456 109.259 108.800 0.004 0.000 2.484 140 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 140 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 140 G C 0.523 175.407 174.900 -0.027 0.000 1.130 140 G CA 0.733 45.834 45.100 0.001 0.000 0.784 140 G HN 0.738 nan 8.290 nan 0.000 0.543 141 D N 0.557 120.933 120.400 -0.040 0.000 2.144 141 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 141 D C 2.553 178.772 176.300 -0.134 0.000 0.978 141 D CA 0.350 54.309 54.000 -0.068 0.000 0.833 141 D CB -0.156 40.611 40.800 -0.055 0.000 0.961 141 D HN 0.291 nan 8.370 nan 0.000 0.470 142 L N 0.688 121.818 121.223 -0.155 0.000 2.156 142 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 142 L C 1.829 178.430 176.870 -0.448 0.000 1.095 142 L CA 0.874 55.517 54.840 -0.327 0.000 0.770 142 L CB -0.293 41.648 42.059 -0.195 0.000 0.914 142 L HN -0.032 nan 8.230 nan 0.000 0.439 143 D N 0.287 120.607 120.400 -0.134 0.000 2.104 143 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 143 D C 1.991 178.266 176.300 -0.041 0.000 0.994 143 D CA 1.433 55.434 54.000 0.003 0.000 0.830 143 D CB 0.056 40.881 40.800 0.042 0.000 0.959 143 D HN 0.383 nan 8.370 nan 0.000 0.452 144 E N 0.335 120.488 120.200 -0.079 0.000 2.208 144 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 144 E C 2.051 178.597 176.600 -0.090 0.000 0.988 144 E CA 0.322 56.688 56.400 -0.058 0.000 0.828 144 E CB 0.171 29.843 29.700 -0.047 0.000 0.763 144 E HN 0.233 nan 8.360 nan 0.000 0.478 145 Q N -0.615 119.065 119.800 -0.200 0.000 2.050 145 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 145 Q C 1.577 177.491 176.000 -0.143 0.000 0.980 145 Q CA 1.577 57.240 55.803 -0.233 0.000 0.840 145 Q CB -0.028 28.471 28.738 -0.398 0.000 0.898 145 Q HN 0.394 nan 8.270 nan 0.000 0.424 146 Y N -0.615 119.681 120.300 -0.007 0.000 2.293 146 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 146 Y C 2.202 178.097 175.900 -0.009 0.000 1.137 146 Y CA 0.761 58.856 58.100 -0.008 0.000 1.202 146 Y CB -0.892 37.562 38.460 -0.009 0.000 0.990 146 Y HN 0.191 nan 8.280 nan 0.000 0.537 147 A N 0.316 123.203 122.820 0.113 0.000 1.930 147 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 147 A C 2.325 179.927 177.584 0.031 0.000 1.175 147 A CA 1.342 53.413 52.037 0.058 0.000 0.627 147 A CB -0.506 18.512 19.000 0.031 0.000 0.815 147 A HN 0.371 nan 8.150 nan 0.000 0.443 148 R N -0.612 119.898 120.500 0.016 0.000 2.092 148 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 148 R C 2.389 178.700 176.300 0.019 0.000 1.119 148 R CA 1.099 57.203 56.100 0.007 0.000 0.970 148 R CB -0.358 29.937 30.300 -0.008 0.000 0.864 148 R HN 0.511 nan 8.270 nan 0.000 0.440 149 A N 0.485 123.331 122.820 0.045 0.000 1.969 149 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 149 A C 2.290 179.897 177.584 0.038 0.000 1.169 149 A CA 1.503 53.574 52.037 0.055 0.000 0.635 149 A CB -0.850 18.211 19.000 0.102 0.000 0.810 149 A HN 0.454 nan 8.150 nan 0.000 0.445 150 G N -0.161 108.663 108.800 0.040 0.000 2.459 150 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.217 150 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.217 150 G C 1.670 176.565 174.900 -0.009 0.000 1.183 150 G CA 1.320 46.430 45.100 0.016 0.000 0.776 150 G HN 0.837 nan 8.290 nan 0.000 0.552 151 A N 0.568 123.382 122.820 -0.010 0.000 2.168 151 A HA 0.476 4.796 4.320 -0.000 0.000 0.215 151 A C 2.529 180.082 177.584 -0.051 0.000 1.152 151 A CA 1.699 53.719 52.037 -0.029 0.000 0.716 151 A CB -0.322 18.666 19.000 -0.020 0.000 0.794 151 A HN 0.720 nan 8.150 nan 0.000 0.465 152 A N -0.192 122.605 122.820 -0.039 0.000 2.123 152 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 152 A C 1.972 179.478 177.584 -0.130 0.000 1.152 152 A CA 1.203 53.214 52.037 -0.044 0.000 0.728 152 A CB -0.637 18.368 19.000 0.008 0.000 0.814 152 A HN 1.038 nan 8.150 nan 0.000 0.464 153 V N -2.097 117.729 119.914 -0.146 0.000 3.306 153 V HA 0.244 4.364 4.120 -0.000 0.000 0.264 153 V C 0.752 176.604 176.094 -0.405 0.000 1.149 153 V CA 0.115 62.269 62.300 -0.242 0.000 1.143 153 V CB -1.247 30.526 31.823 -0.084 0.000 0.767 153 V HN 0.323 nan 8.190 nan 0.000 0.476 154 L N 0.481 121.536 121.223 -0.279 0.000 2.439 154 L HA 0.678 5.018 4.340 -0.000 0.000 0.259 154 L C 1.835 178.536 176.870 -0.282 0.000 1.129 154 L CA 0.104 54.794 54.840 -0.251 0.000 0.803 154 L CB 0.308 42.296 42.059 -0.119 0.000 1.161 154 L HN 0.128 nan 8.230 nan 0.000 0.462 155 G N -1.698 107.005 108.800 -0.162 0.000 2.650 155 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.214 155 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.214 155 G C 0.562 175.416 174.900 -0.076 0.000 1.136 155 G CA -0.054 44.984 45.100 -0.103 0.000 0.789 155 G HN 0.758 nan 8.290 nan 0.000 0.536 156 H N 0.000 119.071 119.070 0.002 0.000 2.539 156 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 156 H CA 0.000 56.049 56.048 0.002 0.000 1.023 156 H CB 0.000 29.763 29.762 0.002 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496