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 3h96_1_B DATA FIRST_RESID 6 DATA SEQUENCE DWNSQVIQEF RANGGRVGGN FEGAPXVLVH HVGRKTGKAA VTPXXYLPSD DATA SEQUENCE DDPGTIYVFA SKAGAASNPA WYYNLTTAGT AQVEVGTETY AVGVTEVTGE DATA SEQUENCE DRDRIYSEQA RRYPGFADYE KKTAGIRTIP VLALTRT 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.461 176.300 0.268 0.000 2.045 6 D CA 0.000 54.100 54.000 0.167 0.000 0.868 6 D CB 0.000 40.877 40.800 0.128 0.000 0.688 7 W N 1.241 122.561 121.300 0.034 0.000 2.358 7 W HA -0.193 4.468 4.660 0.002 0.000 0.303 7 W C 1.613 178.165 176.519 0.055 0.000 1.208 7 W CA 1.276 58.651 57.345 0.049 0.000 1.274 7 W CB 0.005 29.497 29.460 0.054 0.000 1.138 7 W HN 0.535 nan 8.180 nan 0.000 0.515 8 N N 0.072 118.856 118.700 0.141 0.000 2.036 8 N HA -0.207 4.534 4.740 0.001 0.000 0.195 8 N C 1.809 177.281 175.510 -0.064 0.000 1.037 8 N CA 2.898 55.949 53.050 0.001 0.000 0.855 8 N CB -0.693 37.816 38.487 0.037 0.000 1.033 8 N HN -0.151 nan 8.380 nan 0.000 0.423 9 S N -0.125 115.568 115.700 -0.012 0.000 2.368 9 S HA -0.146 4.325 4.470 0.001 0.000 0.225 9 S C 1.860 176.432 174.600 -0.046 0.000 1.030 9 S CA 0.961 59.143 58.200 -0.030 0.000 0.999 9 S CB -0.358 62.845 63.200 0.005 0.000 0.844 9 S HN 0.419 nan 8.310 nan 0.000 0.459 10 Q N 0.267 120.047 119.800 -0.033 0.000 2.135 10 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 10 Q C 2.216 178.105 176.000 -0.186 0.000 0.981 10 Q CA 1.352 57.111 55.803 -0.073 0.000 0.856 10 Q CB -0.239 28.498 28.738 -0.001 0.000 0.902 10 Q HN 0.343 nan 8.270 nan 0.000 0.425 11 V N 0.361 120.092 119.914 -0.305 0.000 2.379 11 V HA -0.235 3.885 4.120 0.001 0.000 0.245 11 V C 2.024 178.027 176.094 -0.153 0.000 1.044 11 V CA 1.454 63.578 62.300 -0.293 0.000 1.036 11 V CB -0.356 31.249 31.823 -0.364 0.000 0.664 11 V HN 0.356 nan 8.190 nan 0.000 0.453 12 I N -0.234 120.239 120.570 -0.162 0.000 2.163 12 I HA -0.346 3.825 4.170 0.001 0.000 0.243 12 I C 2.700 178.800 176.117 -0.028 0.000 1.085 12 I CA 1.754 62.967 61.300 -0.145 0.000 1.347 12 I CB -0.408 37.488 38.000 -0.173 0.000 1.044 12 I HN 0.370 nan 8.210 nan 0.000 0.408 13 Q N 0.136 119.919 119.800 -0.028 0.000 2.096 13 Q HA -0.297 4.044 4.340 0.001 0.000 0.204 13 Q C 2.172 178.191 176.000 0.033 0.000 0.982 13 Q CA 1.999 57.806 55.803 0.007 0.000 0.850 13 Q CB -0.246 28.491 28.738 -0.002 0.000 0.901 13 Q HN 0.535 nan 8.270 nan 0.000 0.422 14 E N 0.302 120.512 120.200 0.016 0.000 2.072 14 E HA -0.198 4.153 4.350 0.001 0.000 0.191 14 E C 1.743 178.381 176.600 0.063 0.000 0.985 14 E CA 0.705 57.118 56.400 0.022 0.000 0.801 14 E CB -0.155 29.539 29.700 -0.010 0.000 0.750 14 E HN 0.363 nan 8.360 nan 0.000 0.452 15 F N 1.326 121.222 119.950 -0.090 0.000 2.095 15 F HA -0.187 4.340 4.527 0.001 0.000 0.298 15 F C 2.346 178.113 175.800 -0.055 0.000 1.104 15 F CA 1.656 59.605 58.000 -0.084 0.000 1.232 15 F CB 0.062 38.988 39.000 -0.123 0.000 0.987 15 F HN -0.103 nan 8.300 nan 0.000 0.475 16 R N -0.098 120.592 120.500 0.316 0.000 2.115 16 R HA 0.007 4.348 4.340 0.001 0.000 0.226 16 R C 2.200 178.536 176.300 0.060 0.000 1.100 16 R CA 0.911 57.140 56.100 0.214 0.000 0.980 16 R CB -0.490 29.905 30.300 0.157 0.000 0.875 16 R HN 0.369 nan 8.270 nan 0.000 0.445 17 A N 0.579 123.420 122.820 0.036 0.000 2.169 17 A HA 0.036 4.357 4.320 0.001 0.000 0.212 17 A C 0.748 178.317 177.584 -0.024 0.000 1.153 17 A CA 0.557 52.597 52.037 0.006 0.000 0.756 17 A CB 0.183 19.190 19.000 0.013 0.000 0.813 17 A HN 0.234 nan 8.150 nan 0.000 0.471 18 N N -0.747 117.917 118.700 -0.060 0.000 2.517 18 N HA 0.242 4.983 4.740 0.001 0.000 0.285 18 N C 0.538 175.952 175.510 -0.158 0.000 1.528 18 N CA 0.532 53.531 53.050 -0.085 0.000 0.892 18 N CB 0.992 39.440 38.487 -0.065 0.000 1.356 18 N HN 0.459 nan 8.380 nan 0.000 0.495 19 G N 0.748 109.433 108.800 -0.191 0.000 2.160 19 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 19 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 19 G C 0.882 175.536 174.900 -0.410 0.000 1.022 19 G CA 0.440 45.407 45.100 -0.221 0.000 0.741 19 G HN 0.732 nan 8.290 nan 0.000 0.508 20 G N -1.604 106.699 108.800 -0.828 0.000 2.148 20 G HA2 -0.239 3.722 3.960 0.001 0.000 0.254 20 G HA3 -0.239 3.722 3.960 0.001 0.000 0.254 20 G C 0.291 174.729 174.900 -0.771 0.000 0.981 20 G CA 0.981 45.136 45.100 -1.576 0.000 0.670 20 G HN 1.119 nan 8.290 nan 0.000 0.528 21 R N -0.725 119.530 120.500 -0.408 0.000 2.589 21 R HA 0.707 5.048 4.340 0.001 0.000 0.293 21 R C -0.683 175.569 176.300 -0.080 0.000 0.963 21 R CA -0.761 55.241 56.100 -0.163 0.000 0.905 21 R CB 2.578 32.819 30.300 -0.097 0.000 1.144 21 R HN 0.105 nan 8.270 nan 0.000 0.459 22 V N 1.288 121.205 119.914 0.006 0.000 2.841 22 V HA 0.497 4.618 4.120 0.001 0.000 0.310 22 V C 0.503 176.673 176.094 0.128 0.000 1.090 22 V CA -0.744 61.594 62.300 0.062 0.000 0.930 22 V CB 2.086 33.946 31.823 0.062 0.000 1.014 22 V HN 1.002 nan 8.190 nan 0.000 0.425 23 G N 1.278 110.147 108.800 0.115 0.000 2.531 23 G HA2 0.642 4.603 3.960 0.001 0.000 0.253 23 G HA3 0.642 4.603 3.960 0.001 0.000 0.253 23 G C 0.699 175.691 174.900 0.154 0.000 1.439 23 G CA 0.310 45.483 45.100 0.120 0.000 1.056 23 G HN 1.674 nan 8.290 nan 0.000 0.555 24 G N 0.082 108.958 108.800 0.127 0.000 2.596 24 G HA2 -0.359 3.602 3.960 0.001 0.000 0.295 24 G HA3 -0.359 3.602 3.960 0.001 0.000 0.295 24 G C 1.151 176.087 174.900 0.061 0.000 1.240 24 G CA 0.754 45.929 45.100 0.125 0.000 0.985 24 G HN 0.735 nan 8.290 nan 0.000 0.555 25 N N -0.089 118.589 118.700 -0.037 0.000 2.322 25 N HA -0.059 4.682 4.740 0.001 0.000 0.189 25 N C 1.644 176.983 175.510 -0.286 0.000 1.012 25 N CA 1.677 54.585 53.050 -0.237 0.000 0.880 25 N CB -0.285 37.907 38.487 -0.491 0.000 0.967 25 N HN 0.395 nan 8.380 nan 0.000 0.439 26 F N 0.594 120.578 119.950 0.056 0.000 2.678 26 F HA 0.221 4.749 4.527 0.001 0.000 0.305 26 F C 0.978 176.800 175.800 0.036 0.000 1.090 26 F CA -0.795 57.218 58.000 0.022 0.000 1.272 26 F CB -0.165 38.841 39.000 0.009 0.000 1.060 26 F HN -0.165 nan 8.300 nan 0.000 0.576 27 E N 0.991 121.309 120.200 0.197 0.000 2.652 27 E HA 0.031 4.382 4.350 0.001 0.000 0.255 27 E C 1.440 178.127 176.600 0.146 0.000 0.952 27 E CA 1.240 57.726 56.400 0.143 0.000 0.947 27 E CB 0.330 30.092 29.700 0.104 0.000 0.912 27 E HN 0.618 nan 8.360 nan 0.000 0.489 28 G N 2.838 111.704 108.800 0.110 0.000 2.220 28 G HA2 -0.336 3.624 3.960 0.001 0.000 0.269 28 G HA3 -0.336 3.624 3.960 0.001 0.000 0.269 28 G C 0.373 175.349 174.900 0.127 0.000 0.977 28 G CA 0.529 45.690 45.100 0.100 0.000 0.634 28 G HN 0.869 nan 8.290 nan 0.000 0.539 29 A N 0.629 123.536 122.820 0.145 0.000 2.302 29 A HA 0.798 5.118 4.320 0.001 0.000 0.285 29 A C -0.848 176.719 177.584 -0.029 0.000 1.105 29 A CA -0.519 51.578 52.037 0.101 0.000 0.816 29 A CB 0.450 19.465 19.000 0.025 0.000 1.067 29 A HN 0.272 nan 8.150 nan 0.000 0.489 33 L N 6.234 127.110 121.223 -0.579 0.000 2.257 33 L HA 0.614 4.955 4.340 0.001 0.000 0.290 33 L C -0.387 176.283 176.870 -0.333 0.000 1.044 33 L CA -0.816 53.671 54.840 -0.587 0.000 0.810 33 L CB 1.541 43.120 42.059 -0.799 0.000 1.193 33 L HN 0.455 nan 8.230 nan 0.000 0.425 34 V N 2.708 122.439 119.914 -0.304 0.000 2.364 34 V HA 0.193 4.314 4.120 0.001 0.000 0.272 34 V C -0.152 175.904 176.094 -0.063 0.000 1.036 34 V CA -0.625 61.568 62.300 -0.179 0.000 0.880 34 V CB 0.836 32.478 31.823 -0.302 0.000 0.991 34 V HN 0.552 nan 8.190 nan 0.000 0.460 35 H N 4.329 123.341 119.070 -0.098 0.000 2.690 35 H HA 0.563 5.120 4.556 0.001 0.000 0.314 35 H C 0.124 175.480 175.328 0.046 0.000 1.069 35 H CA -0.016 55.988 56.048 -0.073 0.000 1.436 35 H CB 0.362 30.063 29.762 -0.102 0.000 1.462 35 H HN 0.929 nan 8.280 nan 0.000 0.511 36 H N -0.554 118.530 119.070 0.024 0.000 2.949 36 H HA 0.771 5.328 4.556 0.001 0.000 0.356 36 H C -1.475 173.883 175.328 0.050 0.000 1.212 36 H CA -1.339 54.741 56.048 0.054 0.000 1.136 36 H CB 0.890 30.707 29.762 0.092 0.000 1.869 36 H HN 0.301 nan 8.280 nan 0.000 0.556 37 V N 0.891 120.891 119.914 0.144 0.000 2.588 37 V HA 0.496 4.617 4.120 0.001 0.000 0.304 37 V C 0.695 176.856 176.094 0.112 0.000 1.042 37 V CA -0.541 61.798 62.300 0.065 0.000 0.877 37 V CB 1.726 33.579 31.823 0.050 0.000 0.996 37 V HN 1.137 nan 8.190 nan 0.000 0.425 38 G N 3.287 112.135 108.800 0.079 0.000 2.299 38 G HA2 0.150 4.111 3.960 0.001 0.000 0.256 38 G HA3 0.150 4.111 3.960 0.001 0.000 0.256 38 G C 0.933 175.875 174.900 0.071 0.000 1.259 38 G CA -0.083 45.075 45.100 0.096 0.000 0.943 38 G HN 0.998 nan 8.290 nan 0.000 0.479 39 R N 1.495 122.042 120.500 0.078 0.000 2.237 39 R HA 0.012 4.353 4.340 0.001 0.000 0.219 39 R C 1.399 177.714 176.300 0.025 0.000 1.080 39 R CA 1.240 57.370 56.100 0.049 0.000 0.995 39 R CB 0.051 30.381 30.300 0.051 0.000 0.875 39 R HN 0.509 nan 8.270 nan 0.000 0.462 40 K N -0.085 120.329 120.400 0.023 0.000 2.424 40 K HA 0.072 4.393 4.320 0.001 0.000 0.198 40 K C 1.626 178.233 176.600 0.012 0.000 1.190 40 K CA 0.910 57.202 56.287 0.009 0.000 0.935 40 K CB 0.880 33.378 32.500 -0.003 0.000 1.087 40 K HN 0.277 nan 8.250 nan 0.000 0.524 41 T N -2.619 111.948 114.554 0.020 0.000 3.044 41 T HA 0.148 4.499 4.350 0.001 0.000 0.255 41 T C 1.618 176.326 174.700 0.014 0.000 1.073 41 T CA 0.721 62.831 62.100 0.016 0.000 1.125 41 T CB 0.368 69.248 68.868 0.019 0.000 0.908 41 T HN 0.277 nan 8.240 nan 0.000 0.480 42 G N 1.568 110.379 108.800 0.018 0.000 2.184 42 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 42 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 42 G C 0.033 174.937 174.900 0.006 0.000 0.975 42 G CA 0.271 45.379 45.100 0.013 0.000 0.642 42 G HN 0.658 nan 8.290 nan 0.000 0.536 43 K N 0.948 121.351 120.400 0.004 0.000 2.249 43 K HA 0.610 4.931 4.320 0.001 0.000 0.280 43 K C 0.819 177.397 176.600 -0.037 0.000 1.033 43 K CA 0.123 56.402 56.287 -0.013 0.000 0.946 43 K CB 1.175 33.668 32.500 -0.012 0.000 1.005 43 K HN 0.475 nan 8.250 nan 0.000 0.469 44 A N 2.013 124.801 122.820 -0.052 0.000 2.477 44 A HA 0.464 4.785 4.320 0.001 0.000 0.246 44 A C -0.318 177.159 177.584 -0.179 0.000 1.078 44 A CA -0.026 51.955 52.037 -0.093 0.000 0.770 44 A CB 0.281 19.248 19.000 -0.055 0.000 1.011 44 A HN 0.751 nan 8.150 nan 0.000 0.494 45 A N 1.753 124.362 122.820 -0.352 0.000 2.515 45 A HA 0.738 5.059 4.320 0.001 0.000 0.296 45 A C -1.027 176.211 177.584 -0.578 0.000 1.094 45 A CA -0.500 51.251 52.037 -0.477 0.000 0.718 45 A CB 1.609 20.243 19.000 -0.610 0.000 1.307 45 A HN 1.270 nan 8.150 nan 0.000 0.408 46 V N 1.009 120.672 119.914 -0.419 0.000 2.577 46 V HA 0.650 4.771 4.120 0.001 0.000 0.303 46 V C -0.520 175.441 176.094 -0.221 0.000 1.042 46 V CA -0.335 61.705 62.300 -0.433 0.000 0.872 46 V CB 1.904 33.393 31.823 -0.557 0.000 0.998 46 V HN 0.935 nan 8.190 nan 0.000 0.423 47 T N 7.096 121.559 114.554 -0.151 0.000 2.840 47 T HA 0.522 4.873 4.350 0.001 0.000 0.287 47 T C -2.667 171.849 174.700 -0.305 0.000 0.991 47 T CA -1.128 60.883 62.100 -0.147 0.000 0.964 47 T CB 2.296 71.108 68.868 -0.093 0.000 0.954 47 T HN 0.454 nan 8.240 nan 0.000 0.438 52 L N 4.907 126.446 121.223 0.526 0.000 2.319 52 L HA 0.759 5.100 4.340 0.001 0.000 0.281 52 L C -2.784 174.373 176.870 0.478 0.000 1.005 52 L CA -2.362 52.716 54.840 0.395 0.000 0.828 52 L CB 1.781 44.141 42.059 0.502 0.000 1.227 52 L HN 0.508 nan 8.230 nan 0.000 0.415 53 P HA 0.049 nan 4.420 nan 0.000 0.271 53 P C -0.530 176.902 177.300 0.220 0.000 1.216 53 P CA -0.131 63.152 63.100 0.306 0.000 0.776 53 P CB 1.079 32.940 31.700 0.270 0.000 0.881 54 S N 1.705 117.451 115.700 0.077 0.000 2.549 54 S HA -0.002 4.469 4.470 0.001 0.000 0.286 54 S C 0.923 175.614 174.600 0.151 0.000 1.314 54 S CA -0.139 58.152 58.200 0.153 0.000 1.062 54 S CB -0.427 62.759 63.200 -0.023 0.000 0.865 54 S HN 0.286 nan 8.310 nan 0.000 0.498 55 D N 2.518 123.028 120.400 0.183 0.000 2.355 55 D HA 0.059 4.700 4.640 0.001 0.000 0.218 55 D C 0.659 177.010 176.300 0.085 0.000 1.004 55 D CA 0.651 54.719 54.000 0.113 0.000 0.880 55 D CB 0.210 41.070 40.800 0.100 0.000 0.911 55 D HN 0.609 nan 8.370 nan 0.000 0.528 56 D N -0.686 119.771 120.400 0.096 0.000 2.455 56 D HA 0.003 4.644 4.640 0.001 0.000 0.228 56 D C -0.067 176.261 176.300 0.047 0.000 1.070 56 D CA 0.296 54.338 54.000 0.071 0.000 0.881 56 D CB 1.141 41.995 40.800 0.090 0.000 1.087 56 D HN 0.004 nan 8.370 nan 0.000 0.498 57 D N 0.812 121.233 120.400 0.036 0.000 2.386 57 D HA 0.257 4.898 4.640 0.001 0.000 0.247 57 D C -2.757 173.531 176.300 -0.021 0.000 1.336 57 D CA -1.885 52.118 54.000 0.004 0.000 0.976 57 D CB 2.087 42.888 40.800 0.001 0.000 1.257 57 D HN -0.250 nan 8.370 nan 0.000 0.570 58 P HA 0.239 nan 4.420 nan 0.000 0.265 58 P C 0.915 178.174 177.300 -0.069 0.000 1.187 58 P CA 0.696 63.775 63.100 -0.035 0.000 0.766 58 P CB 0.721 32.402 31.700 -0.033 0.000 0.820 59 G N 1.077 109.821 108.800 -0.093 0.000 2.225 59 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 59 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 59 G C 0.263 175.084 174.900 -0.131 0.000 0.988 59 G CA 0.196 45.210 45.100 -0.143 0.000 0.625 59 G HN 0.652 nan 8.290 nan 0.000 0.527 60 T N 1.759 116.232 114.554 -0.135 0.000 2.794 60 T HA 0.642 4.992 4.350 0.001 0.000 0.280 60 T C 0.358 174.874 174.700 -0.307 0.000 0.987 60 T CA 0.168 62.140 62.100 -0.214 0.000 0.993 60 T CB 1.405 70.136 68.868 -0.229 0.000 0.939 60 T HN 0.923 nan 8.240 nan 0.000 0.449 61 I N -0.105 120.258 120.570 -0.345 0.000 2.740 61 I HA 0.726 4.897 4.170 0.001 0.000 0.303 61 I C -1.598 174.267 176.117 -0.421 0.000 1.044 61 I CA -1.388 59.725 61.300 -0.313 0.000 1.064 61 I CB 1.848 39.657 38.000 -0.319 0.000 1.249 61 I HN 0.403 nan 8.210 nan 0.000 0.433 62 Y N 3.668 124.003 120.300 0.059 0.000 2.377 62 Y HA 0.684 5.234 4.550 -0.000 0.000 0.339 62 Y C 0.238 176.012 175.900 -0.210 0.000 1.011 62 Y CA -0.859 57.174 58.100 -0.112 0.000 1.093 62 Y CB 1.988 40.339 38.460 -0.183 0.000 1.201 62 Y HN 0.540 nan 8.280 nan 0.000 0.455 63 V N -0.451 119.361 119.914 -0.170 0.000 3.046 63 V HA 0.715 4.836 4.120 0.001 0.000 0.316 63 V C -1.313 174.585 176.094 -0.326 0.000 1.104 63 V CA -1.428 60.789 62.300 -0.137 0.000 1.006 63 V CB 2.236 34.085 31.823 0.044 0.000 1.058 63 V HN 0.499 nan 8.190 nan 0.000 0.440 64 F N 1.150 121.379 119.950 0.465 0.000 2.477 64 F HA 0.776 5.304 4.527 0.001 0.000 0.335 64 F C 0.678 176.829 175.800 0.585 0.000 1.130 64 F CA -0.530 57.772 58.000 0.502 0.000 0.948 64 F CB 2.124 41.444 39.000 0.534 0.000 1.154 64 F HN 0.751 nan 8.300 nan 0.000 0.439 65 A N 1.758 124.818 122.820 0.400 0.000 3.135 65 A HA 0.305 4.626 4.320 0.001 0.000 0.253 65 A C 1.296 178.904 177.584 0.039 0.000 1.638 65 A CA 0.226 52.259 52.037 -0.007 0.000 1.295 65 A CB -0.856 17.759 19.000 -0.640 0.000 1.106 65 A HN 0.798 nan 8.150 nan 0.000 0.648 66 S N 0.473 116.339 115.700 0.276 0.000 2.395 66 S HA -0.046 4.425 4.470 0.001 0.000 0.225 66 S C 1.117 175.657 174.600 -0.101 0.000 1.027 66 S CA 0.744 59.037 58.200 0.156 0.000 0.965 66 S CB -0.460 62.890 63.200 0.251 0.000 0.812 66 S HN 0.708 nan 8.310 nan 0.000 0.482 67 K N 1.003 121.370 120.400 -0.055 0.000 3.071 67 K HA -0.259 4.062 4.320 0.001 0.000 0.262 67 K C 0.460 176.894 176.600 -0.277 0.000 0.977 67 K CA 0.423 56.651 56.287 -0.099 0.000 0.721 67 K CB -2.033 30.418 32.500 -0.081 0.000 1.293 67 K HN 1.209 nan 8.250 nan 0.000 0.475 68 A N -1.380 121.089 122.820 -0.586 0.000 2.771 68 A HA -0.149 4.172 4.320 0.001 0.000 0.294 68 A C 1.322 178.414 177.584 -0.820 0.000 1.500 68 A CA 1.848 53.263 52.037 -1.036 0.000 0.829 68 A CB -2.293 16.418 19.000 -0.483 0.000 0.998 68 A HN 2.095 nan 8.150 nan 0.000 0.526 69 G N -3.426 105.015 108.800 -0.598 0.000 2.147 69 G HA2 0.175 4.136 3.960 0.001 0.000 0.244 69 G HA3 0.175 4.136 3.960 0.001 0.000 0.244 69 G C 0.848 175.684 174.900 -0.107 0.000 1.005 69 G CA 1.116 46.103 45.100 -0.189 0.000 0.713 69 G HN 2.480 nan 8.290 nan 0.000 0.515 70 A N -0.385 122.357 122.820 -0.130 0.000 2.310 70 A HA 0.855 5.176 4.320 0.001 0.000 0.260 70 A C 1.887 179.438 177.584 -0.055 0.000 1.112 70 A CA 0.801 52.792 52.037 -0.075 0.000 0.804 70 A CB 0.169 19.127 19.000 -0.070 0.000 1.081 70 A HN 1.699 nan 8.150 nan 0.000 0.499 71 A N -0.193 122.606 122.820 -0.036 0.000 2.015 71 A HA 0.238 4.558 4.320 0.001 0.000 0.219 71 A C 1.290 178.857 177.584 -0.028 0.000 1.163 71 A CA 1.657 53.678 52.037 -0.028 0.000 0.646 71 A CB -0.371 18.619 19.000 -0.017 0.000 0.806 71 A HN 0.618 nan 8.150 nan 0.000 0.448 72 S N 0.331 116.014 115.700 -0.028 0.000 2.537 72 S HA 0.393 4.864 4.470 0.001 0.000 0.301 72 S C -0.363 174.211 174.600 -0.043 0.000 1.092 72 S CA -0.855 57.338 58.200 -0.011 0.000 1.048 72 S CB 0.830 64.038 63.200 0.014 0.000 1.053 72 S HN 0.482 nan 8.310 nan 0.000 0.501 73 N N 3.537 122.212 118.700 -0.041 0.000 2.441 73 N HA 0.177 4.918 4.740 0.001 0.000 0.251 73 N C -2.313 173.139 175.510 -0.096 0.000 1.242 73 N CA -0.692 52.254 53.050 -0.172 0.000 0.898 73 N CB -0.012 38.291 38.487 -0.307 0.000 1.100 73 N HN 0.378 nan 8.380 nan 0.000 0.443 74 P HA 0.107 nan 4.420 nan 0.000 0.276 74 P C 0.036 177.244 177.300 -0.154 0.000 1.244 74 P CA -0.272 62.693 63.100 -0.224 0.000 0.801 74 P CB 0.622 32.058 31.700 -0.440 0.000 1.006 75 A N 3.013 125.854 122.820 0.035 0.000 1.917 75 A HA -0.178 4.143 4.320 0.001 0.000 0.219 75 A C 2.073 179.713 177.584 0.094 0.000 1.182 75 A CA 1.841 53.974 52.037 0.160 0.000 0.633 75 A CB -1.879 17.233 19.000 0.187 0.000 0.819 75 A HN 0.854 nan 8.150 nan 0.000 0.448 76 W N -1.016 120.243 121.300 -0.069 0.000 2.374 76 W HA -0.250 4.410 4.660 0.001 0.000 0.288 76 W C 1.869 178.261 176.519 -0.212 0.000 1.218 76 W CA 1.213 58.307 57.345 -0.420 0.000 1.245 76 W CB -1.106 27.876 29.460 -0.796 0.000 1.126 76 W HN 0.482 nan 8.180 nan 0.000 0.545 77 Y N 1.825 121.698 120.300 -0.713 0.000 2.097 77 Y HA -0.295 4.255 4.550 0.001 0.000 0.282 77 Y C 2.550 178.213 175.900 -0.395 0.000 1.152 77 Y CA 2.224 59.866 58.100 -0.764 0.000 1.136 77 Y CB -1.450 36.323 38.460 -1.145 0.000 0.975 77 Y HN -0.139 nan 8.280 nan 0.000 0.498 78 Y N 0.730 120.799 120.300 -0.386 0.000 2.224 78 Y HA -0.229 4.322 4.550 0.002 0.000 0.289 78 Y C 2.391 178.183 175.900 -0.181 0.000 1.146 78 Y CA 1.642 59.544 58.100 -0.329 0.000 1.182 78 Y CB -0.879 37.508 38.460 -0.121 0.000 0.983 78 Y HN 0.227 nan 8.280 nan 0.000 0.524 79 N N 0.042 118.789 118.700 0.078 0.000 2.120 79 N HA -0.132 4.609 4.740 0.001 0.000 0.188 79 N C 1.895 177.444 175.510 0.066 0.000 1.024 79 N CA 1.171 54.290 53.050 0.116 0.000 0.852 79 N CB -0.608 38.023 38.487 0.240 0.000 1.003 79 N HN 0.321 nan 8.380 nan 0.000 0.424 80 L N 0.629 121.874 121.223 0.035 0.000 2.027 80 L HA -0.121 4.220 4.340 0.001 0.000 0.206 80 L C 2.354 179.198 176.870 -0.043 0.000 1.074 80 L CA 1.639 56.498 54.840 0.032 0.000 0.745 80 L CB -1.106 41.013 42.059 0.099 0.000 0.898 80 L HN 0.331 nan 8.230 nan 0.000 0.433 81 T N -4.932 109.520 114.554 -0.171 0.000 2.951 81 T HA -0.115 4.236 4.350 0.001 0.000 0.268 81 T C 1.760 176.412 174.700 -0.080 0.000 1.073 81 T CA 1.421 63.420 62.100 -0.168 0.000 1.134 81 T CB -0.454 68.215 68.868 -0.333 0.000 0.884 81 T HN 0.165 nan 8.240 nan 0.000 0.479 82 T N 1.941 116.465 114.554 -0.050 0.000 2.812 82 T HA 0.202 4.553 4.350 0.001 0.000 0.264 82 T C 2.460 177.162 174.700 0.003 0.000 1.042 82 T CA 1.132 63.228 62.100 -0.006 0.000 1.140 82 T CB -0.646 68.233 68.868 0.019 0.000 0.870 82 T HN 0.581 nan 8.240 nan 0.000 0.445 83 A N 0.323 123.150 122.820 0.012 0.000 1.929 83 A HA 0.394 4.715 4.320 0.001 0.000 0.216 83 A C 2.313 179.903 177.584 0.010 0.000 1.176 83 A CA 1.694 53.742 52.037 0.019 0.000 0.628 83 A CB -0.988 18.033 19.000 0.035 0.000 0.816 83 A HN 0.765 nan 8.150 nan 0.000 0.444 84 G N -1.745 107.058 108.800 0.004 0.000 2.267 84 G HA2 -0.234 3.726 3.960 0.001 0.000 0.257 84 G HA3 -0.234 3.726 3.960 0.001 0.000 0.257 84 G C 0.595 175.500 174.900 0.009 0.000 0.998 84 G CA 1.445 46.548 45.100 0.004 0.000 0.620 84 G HN 1.802 nan 8.290 nan 0.000 0.529 85 T N -2.726 111.836 114.554 0.013 0.000 2.841 85 T HA 1.005 5.356 4.350 0.001 0.000 0.296 85 T C -0.440 174.270 174.700 0.016 0.000 1.166 85 T CA 0.322 62.429 62.100 0.012 0.000 1.007 85 T CB 2.046 70.918 68.868 0.007 0.000 1.253 85 T HN 2.108 nan 8.240 nan 0.000 0.511 86 A N 0.350 123.173 122.820 0.006 0.000 2.566 86 A HA 0.759 5.080 4.320 0.001 0.000 0.290 86 A C -1.683 175.875 177.584 -0.042 0.000 1.071 86 A CA -0.861 51.177 52.037 0.002 0.000 0.658 86 A CB 1.467 20.481 19.000 0.024 0.000 1.285 86 A HN 0.842 nan 8.150 nan 0.000 0.427 87 Q N -0.065 119.690 119.800 -0.075 0.000 2.241 87 Q HA 0.609 4.950 4.340 0.001 0.000 0.254 87 Q C -0.571 175.307 176.000 -0.203 0.000 0.917 87 Q CA -0.186 55.501 55.803 -0.193 0.000 0.919 87 Q CB 1.646 30.178 28.738 -0.343 0.000 1.237 87 Q HN 1.555 nan 8.270 nan 0.000 0.434 88 V N -0.342 119.370 119.914 -0.337 0.000 3.001 88 V HA 0.706 4.827 4.120 0.001 0.000 0.314 88 V C -0.952 174.902 176.094 -0.400 0.000 1.099 88 V CA -0.934 61.160 62.300 -0.344 0.000 0.989 88 V CB 2.287 33.838 31.823 -0.454 0.000 1.040 88 V HN 0.802 nan 8.190 nan 0.000 0.434 89 E N 1.265 121.311 120.200 -0.257 0.000 2.165 89 E HA 0.723 5.074 4.350 0.001 0.000 0.266 89 E C -1.524 175.107 176.600 0.051 0.000 0.889 89 E CA -0.686 55.647 56.400 -0.112 0.000 0.756 89 E CB 2.369 32.043 29.700 -0.044 0.000 1.131 89 E HN 0.602 nan 8.360 nan 0.000 0.411 90 V N 2.769 122.754 119.914 0.119 0.000 2.569 90 V HA 0.570 4.691 4.120 0.001 0.000 0.301 90 V C 0.743 176.946 176.094 0.181 0.000 1.044 90 V CA 0.048 62.465 62.300 0.195 0.000 0.874 90 V CB 1.117 32.952 31.823 0.019 0.000 1.002 90 V HN 1.013 nan 8.190 nan 0.000 0.424 91 G N 4.940 113.787 108.800 0.078 0.000 2.561 91 G HA2 -0.330 3.631 3.960 0.001 0.000 0.289 91 G HA3 -0.330 3.631 3.960 0.001 0.000 0.289 91 G C 0.953 175.791 174.900 -0.103 0.000 1.169 91 G CA 0.978 46.042 45.100 -0.061 0.000 0.980 91 G HN 1.442 nan 8.290 nan 0.000 0.550 92 T N -0.405 114.133 114.554 -0.026 0.000 3.081 92 T HA 0.429 4.780 4.350 0.001 0.000 0.250 92 T C 0.742 175.472 174.700 0.050 0.000 1.100 92 T CA 1.493 63.588 62.100 -0.008 0.000 1.038 92 T CB 0.110 68.971 68.868 -0.011 0.000 0.962 92 T HN 0.764 nan 8.240 nan 0.000 0.516 93 E N 1.030 121.285 120.200 0.093 0.000 2.239 93 E HA 0.581 4.932 4.350 0.001 0.000 0.261 93 E C -0.968 175.692 176.600 0.100 0.000 1.016 93 E CA -0.948 55.527 56.400 0.125 0.000 0.882 93 E CB 1.446 31.269 29.700 0.204 0.000 1.190 93 E HN 0.026 nan 8.360 nan 0.000 0.415 94 T N 1.311 115.912 114.554 0.079 0.000 2.879 94 T HA 0.490 4.841 4.350 0.001 0.000 0.290 94 T C -1.422 173.291 174.700 0.023 0.000 0.993 94 T CA -0.804 61.262 62.100 -0.057 0.000 0.975 94 T CB 0.385 69.212 68.868 -0.069 0.000 0.981 94 T HN 0.492 nan 8.240 nan 0.000 0.439 95 Y N 0.038 120.291 120.300 -0.078 0.000 2.638 95 Y HA 0.830 5.382 4.550 0.004 0.000 0.335 95 Y C -0.658 175.189 175.900 -0.088 0.000 1.155 95 Y CA -2.010 56.044 58.100 -0.077 0.000 1.046 95 Y CB 0.535 38.956 38.460 -0.065 0.000 1.303 95 Y HN 0.733 nan 8.280 nan 0.000 0.460 96 A N 1.400 124.302 122.820 0.137 0.000 2.340 96 A HA 0.718 5.038 4.320 0.001 0.000 0.268 96 A C -0.342 177.325 177.584 0.137 0.000 1.100 96 A CA 0.039 52.113 52.037 0.061 0.000 0.803 96 A CB 0.206 19.224 19.000 0.031 0.000 1.043 96 A HN 1.589 nan 8.150 nan 0.000 0.488 97 V N -0.362 119.586 119.914 0.056 0.000 2.876 97 V HA 0.898 5.018 4.120 0.001 0.000 0.312 97 V C 0.322 176.430 176.094 0.022 0.000 1.085 97 V CA -0.218 62.117 62.300 0.058 0.000 0.945 97 V CB 1.287 33.135 31.823 0.040 0.000 1.017 97 V HN 1.340 nan 8.190 nan 0.000 0.428 98 G N 1.347 110.157 108.800 0.017 0.000 2.420 98 G HA2 0.570 4.531 3.960 0.001 0.000 0.284 98 G HA3 0.570 4.531 3.960 0.001 0.000 0.284 98 G C -0.825 174.081 174.900 0.010 0.000 1.177 98 G CA -0.590 44.516 45.100 0.010 0.000 0.841 98 G HN 1.036 nan 8.290 nan 0.000 0.527 99 V N 1.538 121.460 119.914 0.014 0.000 2.448 99 V HA 0.704 4.825 4.120 0.001 0.000 0.295 99 V C 0.254 176.364 176.094 0.025 0.000 1.025 99 V CA -0.492 61.821 62.300 0.022 0.000 0.859 99 V CB 1.443 33.279 31.823 0.020 0.000 0.988 99 V HN 1.110 nan 8.190 nan 0.000 0.431 100 T N 0.746 115.325 114.554 0.042 0.000 2.909 100 T HA 0.651 5.002 4.350 0.001 0.000 0.299 100 T C -0.809 173.935 174.700 0.074 0.000 1.073 100 T CA -0.784 61.345 62.100 0.049 0.000 0.999 100 T CB 2.213 71.111 68.868 0.050 0.000 1.098 100 T HN 0.653 nan 8.240 nan 0.000 0.477 101 E N 1.359 121.602 120.200 0.072 0.000 2.249 101 E HA 0.547 4.898 4.350 0.001 0.000 0.280 101 E C -0.926 175.725 176.600 0.085 0.000 1.016 101 E CA -0.860 55.597 56.400 0.096 0.000 0.830 101 E CB 1.097 30.861 29.700 0.107 0.000 1.081 101 E HN 0.554 nan 8.360 nan 0.000 0.395 102 V N 4.059 124.023 119.914 0.084 0.000 2.481 102 V HA 0.399 4.520 4.120 0.001 0.000 0.286 102 V C 0.364 176.481 176.094 0.039 0.000 1.042 102 V CA -0.366 61.967 62.300 0.056 0.000 0.928 102 V CB 1.241 33.079 31.823 0.025 0.000 0.986 102 V HN 0.923 nan 8.190 nan 0.000 0.462 103 T N 0.789 115.362 114.554 0.031 0.000 2.864 103 T HA 0.864 5.215 4.350 0.001 0.000 0.289 103 T C 0.413 175.123 174.700 0.016 0.000 1.082 103 T CA 0.084 62.198 62.100 0.023 0.000 1.009 103 T CB 1.609 70.492 68.868 0.026 0.000 1.234 103 T HN 1.766 nan 8.240 nan 0.000 0.526 104 G N 0.783 109.589 108.800 0.011 0.000 2.547 104 G HA2 -0.327 3.634 3.960 0.001 0.000 0.271 104 G HA3 -0.327 3.634 3.960 0.001 0.000 0.271 104 G C 0.722 175.628 174.900 0.010 0.000 1.209 104 G CA 0.849 45.955 45.100 0.009 0.000 0.959 104 G HN 1.162 nan 8.290 nan 0.000 0.563 105 E N -0.078 120.128 120.200 0.011 0.000 2.118 105 E HA -0.173 4.178 4.350 0.001 0.000 0.195 105 E C 1.904 178.511 176.600 0.012 0.000 0.992 105 E CA 1.709 58.117 56.400 0.013 0.000 0.804 105 E CB -0.228 29.479 29.700 0.013 0.000 0.741 105 E HN 0.498 nan 8.360 nan 0.000 0.458 106 D N 0.267 120.672 120.400 0.007 0.000 2.144 106 D HA -0.174 4.466 4.640 0.001 0.000 0.199 106 D C 1.998 178.283 176.300 -0.024 0.000 0.984 106 D CA 0.650 54.645 54.000 -0.008 0.000 0.834 106 D CB -0.329 40.468 40.800 -0.005 0.000 0.955 106 D HN 0.174 nan 8.370 nan 0.000 0.465 107 R N 0.866 121.364 120.500 -0.003 0.000 2.070 107 R HA -0.137 4.203 4.340 0.001 0.000 0.233 107 R C 1.269 177.615 176.300 0.077 0.000 1.137 107 R CA 1.424 57.535 56.100 0.020 0.000 0.945 107 R CB -0.062 30.254 30.300 0.027 0.000 0.845 107 R HN 0.060 nan 8.270 nan 0.000 0.430 108 D N -0.102 120.334 120.400 0.059 0.000 2.178 108 D HA -0.180 4.460 4.640 0.001 0.000 0.201 108 D C 1.937 178.298 176.300 0.102 0.000 0.980 108 D CA 0.905 54.956 54.000 0.085 0.000 0.842 108 D CB -0.275 40.550 40.800 0.042 0.000 0.948 108 D HN 0.336 nan 8.370 nan 0.000 0.472 109 R N 0.772 121.305 120.500 0.054 0.000 2.066 109 R HA -0.060 4.281 4.340 0.001 0.000 0.232 109 R C 2.320 178.645 176.300 0.042 0.000 1.131 109 R CA 0.837 56.960 56.100 0.039 0.000 0.955 109 R CB -0.344 29.965 30.300 0.014 0.000 0.851 109 R HN 0.111 nan 8.270 nan 0.000 0.432 110 I N 0.108 120.683 120.570 0.008 0.000 2.252 110 I HA -0.265 3.905 4.170 0.001 0.000 0.245 110 I C 2.191 178.404 176.117 0.161 0.000 1.102 110 I CA 1.207 62.501 61.300 -0.010 0.000 1.385 110 I CB -0.406 37.417 38.000 -0.295 0.000 1.064 110 I HN 0.208 nan 8.210 nan 0.000 0.414 111 Y N 1.408 121.796 120.300 0.146 0.000 2.128 111 Y HA -0.331 4.219 4.550 0.001 0.000 0.284 111 Y C 2.853 178.761 175.900 0.014 0.000 1.154 111 Y CA 2.065 60.261 58.100 0.160 0.000 1.149 111 Y CB -0.176 38.382 38.460 0.164 0.000 0.976 111 Y HN 0.076 nan 8.280 nan 0.000 0.505 112 S N -0.397 115.409 115.700 0.177 0.000 2.368 112 S HA -0.232 4.239 4.470 0.001 0.000 0.225 112 S C 1.842 176.427 174.600 -0.025 0.000 1.030 112 S CA 1.473 59.726 58.200 0.087 0.000 0.999 112 S CB -0.349 62.898 63.200 0.078 0.000 0.844 112 S HN 0.491 nan 8.310 nan 0.000 0.459 113 E N 1.705 121.884 120.200 -0.034 0.000 2.047 113 E HA -0.169 4.182 4.350 0.001 0.000 0.191 113 E C 2.097 178.603 176.600 -0.158 0.000 0.987 113 E CA 1.394 57.757 56.400 -0.062 0.000 0.799 113 E CB -0.484 29.209 29.700 -0.011 0.000 0.752 113 E HN 0.357 nan 8.360 nan 0.000 0.449 114 Q N 0.199 119.825 119.800 -0.289 0.000 2.112 114 Q HA -0.115 4.226 4.340 0.001 0.000 0.206 114 Q C 1.967 177.646 176.000 -0.536 0.000 0.987 114 Q CA 2.441 57.879 55.803 -0.607 0.000 0.858 114 Q CB -0.745 27.115 28.738 -1.464 0.000 0.905 114 Q HN 0.337 nan 8.270 nan 0.000 0.420 115 A N -0.016 122.534 122.820 -0.450 0.000 2.014 115 A HA -0.121 4.200 4.320 0.001 0.000 0.218 115 A C 2.117 179.629 177.584 -0.119 0.000 1.163 115 A CA 1.313 53.225 52.037 -0.209 0.000 0.652 115 A CB -0.530 18.432 19.000 -0.063 0.000 0.808 115 A HN 0.399 nan 8.150 nan 0.000 0.449 116 R N -0.327 120.098 120.500 -0.125 0.000 2.092 116 R HA -0.079 4.262 4.340 0.001 0.000 0.231 116 R C 2.274 178.479 176.300 -0.159 0.000 1.119 116 R CA 1.475 57.512 56.100 -0.105 0.000 0.970 116 R CB -0.153 30.097 30.300 -0.085 0.000 0.864 116 R HN 0.526 nan 8.270 nan 0.000 0.440 117 R N -1.551 118.820 120.500 -0.215 0.000 2.119 117 R HA -0.042 4.299 4.340 0.001 0.000 0.222 117 R C 0.063 175.969 176.300 -0.656 0.000 1.088 117 R CA 0.904 56.769 56.100 -0.393 0.000 0.984 117 R CB 0.257 30.348 30.300 -0.349 0.000 0.884 117 R HN 0.176 nan 8.270 nan 0.000 0.447 118 Y N -0.622 119.598 120.300 -0.134 0.000 2.609 118 Y HA 0.285 4.836 4.550 0.001 0.000 0.350 118 Y C -2.057 173.826 175.900 -0.029 0.000 1.050 118 Y CA -2.333 55.739 58.100 -0.045 0.000 1.290 118 Y CB 1.925 40.408 38.460 0.038 0.000 1.094 118 Y HN -0.099 nan 8.280 nan 0.000 0.583 119 P HA -0.079 nan 4.420 nan 0.000 0.234 119 P C 1.658 178.927 177.300 -0.052 0.000 1.167 119 P CA 1.170 64.263 63.100 -0.012 0.000 0.763 119 P CB 0.392 32.073 31.700 -0.031 0.000 0.835 120 G N -1.012 107.741 108.800 -0.079 0.000 2.450 120 G HA2 -0.263 3.698 3.960 0.001 0.000 0.220 120 G HA3 -0.263 3.698 3.960 0.001 0.000 0.220 120 G C 1.156 175.579 174.900 -0.796 0.000 1.130 120 G CA 0.331 45.226 45.100 -0.341 0.000 0.760 120 G HN 0.227 nan 8.290 nan 0.000 0.557 121 F N 1.412 120.995 119.950 -0.612 0.000 2.293 121 F HA 0.109 4.637 4.527 0.003 0.000 0.300 121 F C 2.929 178.641 175.800 -0.148 0.000 1.086 121 F CA 0.664 58.330 58.000 -0.557 0.000 1.375 121 F CB 0.078 38.787 39.000 -0.484 0.000 1.045 121 F HN 0.234 nan 8.300 nan 0.000 0.516 122 A N -0.324 122.525 122.820 0.048 0.000 1.930 122 A HA -0.238 4.083 4.320 0.001 0.000 0.217 122 A C 1.809 179.426 177.584 0.055 0.000 1.175 122 A CA 2.022 54.126 52.037 0.111 0.000 0.627 122 A CB -0.873 18.160 19.000 0.054 0.000 0.815 122 A HN 0.355 nan 8.150 nan 0.000 0.443 123 D N -1.633 118.734 120.400 -0.054 0.000 2.117 123 D HA -0.173 4.468 4.640 0.001 0.000 0.197 123 D C 1.605 177.973 176.300 0.113 0.000 0.987 123 D CA 1.358 55.353 54.000 -0.009 0.000 0.829 123 D CB -0.203 40.570 40.800 -0.044 0.000 0.961 123 D HN 0.485 nan 8.370 nan 0.000 0.460 124 Y N 0.575 120.905 120.300 0.049 0.000 2.274 124 Y HA -0.021 4.530 4.550 0.001 0.000 0.290 124 Y C 2.386 178.316 175.900 0.050 0.000 1.145 124 Y CA 0.967 59.087 58.100 0.034 0.000 1.203 124 Y CB -1.065 37.409 38.460 0.023 0.000 0.984 124 Y HN 0.132 nan 8.280 nan 0.000 0.533 125 E N 0.669 121.008 120.200 0.231 0.000 2.047 125 E HA -0.143 4.208 4.350 0.001 0.000 0.191 125 E C 2.012 178.635 176.600 0.039 0.000 0.987 125 E CA 1.363 57.802 56.400 0.065 0.000 0.799 125 E CB -0.017 29.696 29.700 0.022 0.000 0.752 125 E HN 0.323 nan 8.360 nan 0.000 0.449 126 K N 0.297 120.732 120.400 0.057 0.000 2.063 126 K HA -0.200 4.121 4.320 0.001 0.000 0.208 126 K C 2.243 178.865 176.600 0.038 0.000 1.048 126 K CA 1.545 57.854 56.287 0.038 0.000 0.928 126 K CB -0.148 32.374 32.500 0.037 0.000 0.713 126 K HN -0.016 nan 8.250 nan 0.000 0.442 127 K N 0.588 121.025 120.400 0.062 0.000 2.209 127 K HA -0.095 4.226 4.320 0.001 0.000 0.204 127 K C 1.545 178.161 176.600 0.026 0.000 1.048 127 K CA 1.628 57.945 56.287 0.050 0.000 0.940 127 K CB 0.166 32.714 32.500 0.079 0.000 0.729 127 K HN 0.280 nan 8.250 nan 0.000 0.451 128 T N -2.519 112.048 114.554 0.021 0.000 3.069 128 T HA 0.361 4.712 4.350 0.001 0.000 0.252 128 T C 0.443 175.133 174.700 -0.018 0.000 1.053 128 T CA -0.155 61.941 62.100 -0.007 0.000 0.964 128 T CB 0.377 69.233 68.868 -0.020 0.000 1.005 128 T HN 0.127 nan 8.240 nan 0.000 0.532 129 A N 1.105 123.918 122.820 -0.012 0.000 2.561 129 A HA 0.474 4.795 4.320 0.001 0.000 0.251 129 A C 1.766 179.341 177.584 -0.015 0.000 1.062 129 A CA 0.441 52.468 52.037 -0.017 0.000 0.761 129 A CB -1.238 17.757 19.000 -0.008 0.000 0.986 129 A HN 1.528 nan 8.150 nan 0.000 0.510 130 G N 1.490 110.279 108.800 -0.019 0.000 2.162 130 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 130 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 130 G C 0.556 175.448 174.900 -0.015 0.000 0.976 130 G CA 0.778 45.869 45.100 -0.015 0.000 0.655 130 G HN 0.818 nan 8.290 nan 0.000 0.533 131 I N -0.949 119.609 120.570 -0.019 0.000 3.650 131 I HA 0.317 4.488 4.170 0.001 0.000 0.261 131 I C 1.083 177.184 176.117 -0.027 0.000 1.154 131 I CA 0.668 61.956 61.300 -0.020 0.000 1.418 131 I CB 0.452 38.441 38.000 -0.018 0.000 1.539 131 I HN 0.335 nan 8.210 nan 0.000 0.449 132 R N 0.297 120.773 120.500 -0.040 0.000 2.629 132 R HA 0.465 4.806 4.340 0.001 0.000 0.266 132 R C -1.392 174.861 176.300 -0.078 0.000 1.051 132 R CA -0.631 55.434 56.100 -0.057 0.000 0.895 132 R CB 1.112 31.370 30.300 -0.070 0.000 1.246 132 R HN -0.257 nan 8.270 nan 0.000 0.459 133 T N 3.184 117.684 114.554 -0.090 0.000 2.780 133 T HA 0.318 4.669 4.350 0.001 0.000 0.294 133 T C 0.577 175.190 174.700 -0.145 0.000 0.949 133 T CA -0.409 61.623 62.100 -0.113 0.000 1.074 133 T CB 0.374 69.188 68.868 -0.091 0.000 0.910 133 T HN 0.334 nan 8.240 nan 0.000 0.501 134 I N 6.404 126.884 120.570 -0.151 0.000 2.587 134 I HA 0.136 4.307 4.170 0.001 0.000 0.284 134 I C -1.903 174.166 176.117 -0.079 0.000 1.134 134 I CA -1.860 59.381 61.300 -0.098 0.000 1.410 134 I CB 0.453 38.481 38.000 0.046 0.000 1.392 134 I HN 0.347 nan 8.210 nan 0.000 0.545 135 P HA 0.129 nan 4.420 nan 0.000 0.271 135 P C -0.867 176.441 177.300 0.014 0.000 1.218 135 P CA -0.154 62.828 63.100 -0.198 0.000 0.780 135 P CB 0.816 32.101 31.700 -0.692 0.000 0.901 136 V N 4.408 124.352 119.914 0.050 0.000 2.448 136 V HA 0.361 4.482 4.120 0.001 0.000 0.295 136 V C 0.061 176.192 176.094 0.060 0.000 1.025 136 V CA -0.522 61.781 62.300 0.005 0.000 0.859 136 V CB 1.292 33.097 31.823 -0.030 0.000 0.988 136 V HN 0.353 nan 8.190 nan 0.000 0.431 137 L N 3.797 125.076 121.223 0.094 0.000 2.334 137 L HA 0.813 5.154 4.340 0.001 0.000 0.276 137 L C 0.322 177.290 176.870 0.164 0.000 1.014 137 L CA -0.743 54.188 54.840 0.152 0.000 0.815 137 L CB 1.902 44.085 42.059 0.206 0.000 1.268 137 L HN 0.689 nan 8.230 nan 0.000 0.428 138 A N 4.377 127.297 122.820 0.166 0.000 2.276 138 A HA 0.661 4.981 4.320 0.001 0.000 0.300 138 A C -0.529 177.050 177.584 -0.007 0.000 1.235 138 A CA -0.392 51.700 52.037 0.091 0.000 0.867 138 A CB 0.196 19.283 19.000 0.144 0.000 1.137 138 A HN 0.655 nan 8.150 nan 0.000 0.527 139 L N 3.213 124.385 121.223 -0.084 0.000 2.276 139 L HA 0.385 4.726 4.340 0.001 0.000 0.286 139 L C -0.262 176.567 176.870 -0.069 0.000 1.024 139 L CA -0.255 54.550 54.840 -0.058 0.000 0.826 139 L CB 1.578 43.592 42.059 -0.076 0.000 1.211 139 L HN 0.636 nan 8.230 nan 0.000 0.422 140 T N 3.037 117.572 114.554 -0.032 0.000 2.772 140 T HA 0.270 4.621 4.350 0.001 0.000 0.288 140 T C 0.157 174.854 174.700 -0.004 0.000 0.994 140 T CA -0.535 61.543 62.100 -0.037 0.000 0.951 140 T CB 1.329 70.176 68.868 -0.035 0.000 0.933 140 T HN 0.433 nan 8.240 nan 0.000 0.447 141 R N 2.939 123.422 120.500 -0.027 0.000 2.522 141 R HA 0.237 4.578 4.340 0.001 0.000 0.284 141 R C 0.339 176.605 176.300 -0.056 0.000 1.032 141 R CA 0.365 56.434 56.100 -0.052 0.000 1.049 141 R CB 0.218 30.303 30.300 -0.359 0.000 0.956 141 R HN 0.843 nan 8.270 nan 0.000 0.422 142 T N 0.000 114.548 114.554 -0.010 0.000 3.816 142 T HA 0.000 4.351 4.350 0.001 0.000 0.228 142 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 142 T CB 0.000 68.870 68.868 0.003 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658