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 1otg_1_C DATA FIRST_RESID 2 DATA SEQUENCE PHFIVECSDN IREEADLPGL FAKVNPTLAA TGIFPLAGIR SRVHWVDTWQ DATA SEQUENCE MADGQHDYAF VHMTLKIGAG RSLESRQQAG EMLFELIKTH FAALMESRLL DATA SEQUENCE ALSFEIEELH PTLNFKQNNV HALFK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.977 177.300 -0.538 0.000 1.155 2 P CA 0.000 62.870 63.100 -0.384 0.000 0.800 2 P CB 0.000 31.345 31.700 -0.591 0.000 0.726 3 H N 0.596 119.625 119.070 -0.069 0.000 2.551 3 H HA 0.373 4.929 4.556 -0.000 0.000 0.321 3 H C -1.251 174.091 175.328 0.023 0.000 1.028 3 H CA -0.266 55.761 56.048 -0.036 0.000 1.215 3 H CB 1.670 31.416 29.762 -0.026 0.000 1.414 3 H HN 0.292 nan 8.280 nan 0.000 0.480 4 F N 5.096 124.992 119.950 -0.090 0.000 2.308 4 F HA 0.379 4.906 4.527 -0.000 0.000 0.370 4 F C -0.698 175.061 175.800 -0.069 0.000 1.100 4 F CA -0.880 57.072 58.000 -0.080 0.000 1.108 4 F CB 0.125 39.039 39.000 -0.143 0.000 1.293 4 F HN 0.346 nan 8.300 nan 0.000 0.478 5 I N 6.876 127.236 120.570 -0.349 0.000 2.339 5 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 5 I C -0.855 175.046 176.117 -0.360 0.000 0.994 5 I CA -0.891 60.263 61.300 -0.242 0.000 1.191 5 I CB 1.489 39.451 38.000 -0.063 0.000 1.343 5 I HN 0.173 nan 8.210 nan 0.000 0.458 6 V N 5.396 125.154 119.914 -0.261 0.000 2.581 6 V HA 0.427 4.546 4.120 -0.000 0.000 0.303 6 V C -0.204 175.816 176.094 -0.122 0.000 1.041 6 V CA -0.732 61.430 62.300 -0.229 0.000 0.907 6 V CB 1.870 33.585 31.823 -0.180 0.000 0.994 6 V HN 0.673 nan 8.190 nan 0.000 0.442 7 E N 2.104 122.255 120.200 -0.083 0.000 2.176 7 E HA 0.581 4.931 4.350 -0.000 0.000 0.267 7 E C -1.346 175.126 176.600 -0.213 0.000 0.893 7 E CA -0.348 56.028 56.400 -0.039 0.000 0.761 7 E CB 2.051 31.836 29.700 0.141 0.000 1.133 7 E HN 0.726 nan 8.360 nan 0.000 0.409 8 C N 3.007 122.122 119.300 -0.308 0.000 2.535 8 C HA 0.413 4.872 4.460 -0.000 0.000 0.319 8 C C -0.061 174.680 174.990 -0.415 0.000 1.171 8 C CA -0.595 58.166 59.018 -0.428 0.000 1.394 8 C CB 0.518 28.126 27.740 -0.220 0.000 1.990 8 C HN 0.892 nan 8.230 nan 0.000 0.466 9 S N 3.236 118.418 115.700 -0.863 0.000 2.549 9 S HA 0.112 4.581 4.470 -0.000 0.000 0.286 9 S C 0.796 175.159 174.600 -0.395 0.000 1.314 9 S CA 0.329 57.926 58.200 -1.006 0.000 1.062 9 S CB 0.959 63.099 63.200 -1.766 0.000 0.865 9 S HN 0.874 nan 8.310 nan 0.000 0.498 10 D N 1.299 121.626 120.400 -0.122 0.000 2.363 10 D HA -0.153 4.487 4.640 -0.000 0.000 0.226 10 D C 1.111 177.432 176.300 0.034 0.000 1.020 10 D CA 0.389 54.410 54.000 0.034 0.000 0.892 10 D CB -0.544 40.296 40.800 0.066 0.000 0.900 10 D HN 0.626 nan 8.370 nan 0.000 0.531 11 N N 1.583 120.334 118.700 0.085 0.000 2.520 11 N HA -0.155 4.584 4.740 -0.000 0.000 0.185 11 N C 1.482 177.019 175.510 0.045 0.000 1.068 11 N CA 0.926 54.063 53.050 0.144 0.000 0.911 11 N CB -0.567 38.097 38.487 0.296 0.000 0.961 11 N HN 0.617 nan 8.380 nan 0.000 0.446 12 I N -4.096 116.473 120.570 -0.001 0.000 3.947 12 I HA 0.342 4.511 4.170 -0.000 0.000 0.327 12 I C 1.789 177.931 176.117 0.042 0.000 1.519 12 I CA -0.715 60.600 61.300 0.025 0.000 1.122 12 I CB 0.326 38.350 38.000 0.041 0.000 1.146 12 I HN -0.158 nan 8.210 nan 0.000 0.442 13 R N 2.150 122.627 120.500 -0.039 0.000 2.103 13 R HA -0.179 4.160 4.340 -0.000 0.000 0.242 13 R C 1.613 177.840 176.300 -0.123 0.000 1.142 13 R CA 2.258 58.241 56.100 -0.196 0.000 0.960 13 R CB -0.000 29.865 30.300 -0.725 0.000 0.858 13 R HN 0.484 nan 8.270 nan 0.000 0.439 14 E N 0.540 120.678 120.200 -0.103 0.000 2.033 14 E HA -0.148 4.201 4.350 -0.000 0.000 0.189 14 E C 1.942 178.537 176.600 -0.009 0.000 0.979 14 E CA 1.242 57.605 56.400 -0.061 0.000 0.802 14 E CB -0.173 29.488 29.700 -0.065 0.000 0.763 14 E HN 0.468 nan 8.360 nan 0.000 0.449 15 E N 1.225 121.428 120.200 0.006 0.000 2.265 15 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 15 E C 1.769 178.395 176.600 0.044 0.000 0.996 15 E CA 0.933 57.341 56.400 0.014 0.000 0.832 15 E CB -0.167 29.548 29.700 0.026 0.000 0.756 15 E HN 0.242 nan 8.360 nan 0.000 0.491 16 A N 1.123 124.016 122.820 0.121 0.000 2.066 16 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 16 A C 0.646 178.307 177.584 0.129 0.000 1.157 16 A CA 0.821 52.998 52.037 0.233 0.000 0.670 16 A CB -0.224 19.002 19.000 0.377 0.000 0.804 16 A HN 0.234 nan 8.150 nan 0.000 0.453 17 D N -1.584 118.865 120.400 0.081 0.000 2.890 17 D HA -0.162 4.478 4.640 -0.000 0.000 0.226 17 D C 0.438 176.716 176.300 -0.037 0.000 1.207 17 D CA 0.592 54.614 54.000 0.037 0.000 0.764 17 D CB -1.457 39.345 40.800 0.003 0.000 0.948 17 D HN 0.387 nan 8.370 nan 0.000 0.404 18 L N 1.270 122.415 121.223 -0.131 0.000 2.046 18 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 18 L C -0.459 175.905 176.870 -0.844 0.000 1.077 18 L CA 1.280 55.784 54.840 -0.560 0.000 0.747 18 L CB -0.865 40.913 42.059 -0.469 0.000 0.896 18 L HN 0.328 nan 8.230 nan 0.000 0.432 19 P HA -0.146 nan 4.420 nan 0.000 0.215 19 P C 1.571 178.787 177.300 -0.139 0.000 1.153 19 P CA 1.784 64.784 63.100 -0.166 0.000 0.853 19 P CB -0.196 31.495 31.700 -0.015 0.000 0.788 20 G N -0.320 108.395 108.800 -0.141 0.000 2.408 20 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 20 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 20 G C 1.524 176.298 174.900 -0.210 0.000 1.150 20 G CA 0.185 45.238 45.100 -0.078 0.000 0.776 20 G HN 0.224 nan 8.290 nan 0.000 0.542 21 L N -0.463 120.440 121.223 -0.532 0.000 2.056 21 L HA 0.011 4.350 4.340 -0.000 0.000 0.207 21 L C 2.654 179.367 176.870 -0.263 0.000 1.078 21 L CA 1.173 55.569 54.840 -0.739 0.000 0.749 21 L CB -0.282 41.222 42.059 -0.925 0.000 0.901 21 L HN 0.159 nan 8.230 nan 0.000 0.433 22 F N 0.308 120.152 119.950 -0.177 0.000 2.171 22 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 22 F C 2.714 178.438 175.800 -0.126 0.000 1.090 22 F CA 0.741 58.667 58.000 -0.123 0.000 1.293 22 F CB -1.568 37.400 39.000 -0.053 0.000 1.013 22 F HN 0.106 nan 8.300 nan 0.000 0.486 23 A N 0.004 122.865 122.820 0.069 0.000 1.978 23 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 23 A C 2.204 179.774 177.584 -0.024 0.000 1.170 23 A CA 1.682 53.730 52.037 0.018 0.000 0.636 23 A CB -0.551 18.451 19.000 0.003 0.000 0.810 23 A HN 0.406 nan 8.150 nan 0.000 0.448 24 K N -1.053 119.310 120.400 -0.061 0.000 2.242 24 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 24 K C 1.691 178.222 176.600 -0.116 0.000 1.050 24 K CA 0.766 57.004 56.287 -0.082 0.000 0.981 24 K CB -0.038 32.406 32.500 -0.093 0.000 0.795 24 K HN 0.235 nan 8.250 nan 0.000 0.477 25 V N 2.334 122.154 119.914 -0.156 0.000 2.453 25 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 25 V C 1.563 177.532 176.094 -0.208 0.000 1.048 25 V CA 1.688 63.836 62.300 -0.254 0.000 1.049 25 V CB -0.562 30.981 31.823 -0.466 0.000 0.672 25 V HN 0.278 nan 8.190 nan 0.000 0.457 26 N N 0.337 118.950 118.700 -0.146 0.000 2.025 26 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 26 N C -0.576 174.878 175.510 -0.092 0.000 1.044 26 N CA 1.987 54.960 53.050 -0.129 0.000 0.851 26 N CB -1.662 36.763 38.487 -0.103 0.000 1.036 26 N HN 0.384 nan 8.380 nan 0.000 0.422 27 P HA -0.093 nan 4.420 nan 0.000 0.218 27 P C 1.373 178.652 177.300 -0.035 0.000 1.149 27 P CA 1.434 64.510 63.100 -0.040 0.000 0.817 27 P CB -0.244 31.440 31.700 -0.027 0.000 0.785 28 T N -2.268 112.253 114.554 -0.055 0.000 2.985 28 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 28 T C 1.699 176.400 174.700 0.002 0.000 1.076 28 T CA 0.565 62.645 62.100 -0.034 0.000 1.135 28 T CB -0.705 68.134 68.868 -0.049 0.000 0.890 28 T HN -0.212 nan 8.240 nan 0.000 0.480 29 L N 1.467 122.684 121.223 -0.010 0.000 2.072 29 L HA 0.363 4.703 4.340 -0.000 0.000 0.205 29 L C 3.029 180.028 176.870 0.215 0.000 1.079 29 L CA 1.676 56.584 54.840 0.114 0.000 0.752 29 L CB -1.560 40.459 42.059 -0.067 0.000 0.906 29 L HN 0.431 nan 8.230 nan 0.000 0.436 30 A N -0.867 122.005 122.820 0.087 0.000 1.933 30 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 30 A C 2.352 179.956 177.584 0.033 0.000 1.175 30 A CA 1.567 53.639 52.037 0.060 0.000 0.628 30 A CB -0.792 18.204 19.000 -0.008 0.000 0.814 30 A HN 0.390 nan 8.150 nan 0.000 0.444 31 A N -0.184 122.650 122.820 0.022 0.000 2.168 31 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 31 A C 2.194 179.779 177.584 0.002 0.000 1.152 31 A CA 1.941 53.983 52.037 0.008 0.000 0.716 31 A CB -1.223 17.780 19.000 0.004 0.000 0.794 31 A HN 0.763 nan 8.150 nan 0.000 0.465 32 T N -3.851 110.713 114.554 0.017 0.000 3.051 32 T HA 0.244 4.594 4.350 -0.000 0.000 0.269 32 T C 1.646 176.301 174.700 -0.074 0.000 1.127 32 T CA 1.266 63.358 62.100 -0.013 0.000 1.107 32 T CB -0.484 68.388 68.868 0.006 0.000 0.898 32 T HN 1.625 nan 8.240 nan 0.000 0.517 33 G N 1.060 109.816 108.800 -0.074 0.000 2.184 33 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 33 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 33 G C 0.748 175.535 174.900 -0.188 0.000 0.975 33 G CA 0.471 45.513 45.100 -0.097 0.000 0.642 33 G HN 0.605 nan 8.290 nan 0.000 0.536 34 I N -1.043 119.313 120.570 -0.357 0.000 3.081 34 I HA 0.315 4.485 4.170 -0.000 0.000 0.274 34 I C 0.243 175.853 176.117 -0.845 0.000 1.178 34 I CA 0.370 61.262 61.300 -0.679 0.000 1.460 34 I CB 0.115 37.511 38.000 -1.006 0.000 1.137 34 I HN 0.060 nan 8.210 nan 0.000 0.443 35 F N 2.700 122.632 119.950 -0.030 0.000 2.467 35 F HA 0.405 4.932 4.527 -0.000 0.000 0.336 35 F C -2.267 173.502 175.800 -0.052 0.000 1.123 35 F CA -3.463 54.512 58.000 -0.040 0.000 0.964 35 F CB 0.480 39.447 39.000 -0.055 0.000 1.136 35 F HN -0.232 nan 8.300 nan 0.000 0.447 36 P HA -0.003 nan 4.420 nan 0.000 0.267 36 P C 0.908 178.185 177.300 -0.038 0.000 1.209 36 P CA -0.151 62.980 63.100 0.052 0.000 0.763 36 P CB 1.466 33.237 31.700 0.118 0.000 0.816 37 L N 5.082 126.217 121.223 -0.147 0.000 2.051 37 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 37 L C 2.456 179.041 176.870 -0.475 0.000 1.076 37 L CA 2.609 57.264 54.840 -0.308 0.000 0.758 37 L CB -1.440 40.377 42.059 -0.404 0.000 0.890 37 L HN 0.505 nan 8.230 nan 0.000 0.433 38 A N -1.233 121.215 122.820 -0.618 0.000 2.070 38 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 38 A C 2.167 179.478 177.584 -0.455 0.000 1.159 38 A CA 1.402 53.037 52.037 -0.670 0.000 0.656 38 A CB -1.144 17.452 19.000 -0.673 0.000 0.800 38 A HN 0.544 nan 8.150 nan 0.000 0.453 39 G N -0.932 107.714 108.800 -0.257 0.000 2.986 39 G HA2 0.328 4.288 3.960 -0.000 0.000 0.213 39 G HA3 0.328 4.288 3.960 -0.000 0.000 0.213 39 G C 0.465 175.243 174.900 -0.204 0.000 1.156 39 G CA -0.230 44.780 45.100 -0.151 0.000 0.763 39 G HN 0.427 nan 8.290 nan 0.000 0.547 40 I N 1.263 121.702 120.570 -0.219 0.000 2.436 40 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 40 I C 0.025 176.002 176.117 -0.234 0.000 1.083 40 I CA -0.120 61.035 61.300 -0.241 0.000 1.372 40 I CB 0.863 38.735 38.000 -0.213 0.000 1.408 40 I HN -0.114 nan 8.210 nan 0.000 0.516 41 R N 4.387 124.738 120.500 -0.249 0.000 2.422 41 R HA 0.413 4.753 4.340 -0.000 0.000 0.307 41 R C -1.012 175.168 176.300 -0.199 0.000 1.004 41 R CA -0.321 55.663 56.100 -0.193 0.000 0.882 41 R CB 1.741 31.966 30.300 -0.125 0.000 1.164 41 R HN 0.520 nan 8.270 nan 0.000 0.489 42 S N 3.966 119.465 115.700 -0.334 0.000 2.451 42 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 42 S C -0.515 173.598 174.600 -0.812 0.000 1.116 42 S CA -0.836 57.013 58.200 -0.585 0.000 1.093 42 S CB 0.993 63.687 63.200 -0.844 0.000 1.017 42 S HN 0.525 nan 8.310 nan 0.000 0.482 43 R N 0.843 120.968 120.500 -0.625 0.000 2.680 43 R HA 0.690 5.030 4.340 -0.000 0.000 0.269 43 R C -2.025 174.165 176.300 -0.184 0.000 1.026 43 R CA -0.775 55.105 56.100 -0.366 0.000 0.889 43 R CB 0.645 30.779 30.300 -0.276 0.000 1.241 43 R HN 0.436 nan 8.270 nan 0.000 0.463 44 V N 1.682 121.475 119.914 -0.202 0.000 2.769 44 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 44 V C -1.016 174.652 176.094 -0.710 0.000 1.061 44 V CA -0.656 61.390 62.300 -0.423 0.000 0.931 44 V CB 1.907 33.363 31.823 -0.611 0.000 1.010 44 V HN 0.805 nan 8.190 nan 0.000 0.433 45 H N 4.838 123.666 119.070 -0.404 0.000 2.638 45 H HA 0.285 4.840 4.556 -0.000 0.000 0.317 45 H C -1.178 173.986 175.328 -0.273 0.000 1.006 45 H CA -0.204 55.694 56.048 -0.250 0.000 1.222 45 H CB 0.855 30.561 29.762 -0.094 0.000 1.419 45 H HN 0.724 nan 8.280 nan 0.000 0.489 46 W N 2.725 124.082 121.300 0.095 0.000 2.218 46 W HA 0.333 4.993 4.660 -0.000 0.000 0.326 46 W C 0.089 176.657 176.519 0.082 0.000 1.276 46 W CA -0.509 56.863 57.345 0.045 0.000 1.210 46 W CB 0.746 30.225 29.460 0.032 0.000 1.143 46 W HN 0.176 nan 8.180 nan 0.000 0.563 47 V N 3.610 123.701 119.914 0.296 0.000 2.409 47 V HA 0.070 4.190 4.120 -0.000 0.000 0.291 47 V C 0.240 176.583 176.094 0.414 0.000 1.020 47 V CA -0.555 61.924 62.300 0.297 0.000 0.848 47 V CB 1.565 33.529 31.823 0.234 0.000 0.990 47 V HN 0.705 nan 8.190 nan 0.000 0.430 48 D N 2.017 122.672 120.400 0.424 0.000 2.392 48 D HA 0.042 4.681 4.640 -0.000 0.000 0.206 48 D C 0.504 177.049 176.300 0.409 0.000 1.046 48 D CA 0.202 54.469 54.000 0.446 0.000 0.865 48 D CB 0.529 41.475 40.800 0.245 0.000 0.969 48 D HN 0.440 nan 8.370 nan 0.000 0.509 49 T N 0.909 115.700 114.554 0.395 0.000 2.864 49 T HA 0.523 4.873 4.350 -0.000 0.000 0.299 49 T C -1.288 173.631 174.700 0.364 0.000 1.011 49 T CA -0.801 61.411 62.100 0.188 0.000 0.975 49 T CB 0.732 69.664 68.868 0.107 0.000 0.962 49 T HN 0.373 nan 8.240 nan 0.000 0.448 50 W N 2.199 123.583 121.300 0.139 0.000 3.025 50 W HA 0.729 5.389 4.660 -0.000 0.000 0.343 50 W C -1.863 174.721 176.519 0.109 0.000 1.246 50 W CA -1.143 56.292 57.345 0.149 0.000 1.178 50 W CB 1.336 30.982 29.460 0.308 0.000 1.463 50 W HN 0.570 nan 8.180 nan 0.000 0.578 51 Q N 2.965 122.900 119.800 0.224 0.000 2.263 51 Q HA 0.479 4.818 4.340 -0.000 0.000 0.266 51 Q C -1.709 174.393 176.000 0.170 0.000 1.002 51 Q CA -0.810 55.056 55.803 0.104 0.000 0.790 51 Q CB 2.081 30.830 28.738 0.018 0.000 1.272 51 Q HN 0.761 nan 8.270 nan 0.000 0.435 52 M N 4.001 123.745 119.600 0.240 0.000 2.336 52 M HA 0.657 5.136 4.480 -0.000 0.000 0.342 52 M C 0.314 176.466 176.300 -0.246 0.000 1.128 52 M CA 0.667 55.963 55.300 -0.007 0.000 1.016 52 M CB 1.222 33.852 32.600 0.049 0.000 1.665 52 M HN 1.021 nan 8.290 nan 0.000 0.445 53 A N 3.389 126.036 122.820 -0.288 0.000 5.318 53 A HA -0.351 3.968 4.320 -0.000 0.000 0.329 53 A C 0.658 178.193 177.584 -0.082 0.000 1.789 53 A CA 2.065 53.954 52.037 -0.247 0.000 0.711 53 A CB -2.064 16.698 19.000 -0.395 0.000 1.398 53 A HN 1.064 nan 8.150 nan 0.000 0.392 54 D N 0.131 120.537 120.400 0.009 0.000 2.349 54 D HA 0.387 5.027 4.640 -0.000 0.000 0.224 54 D C 1.446 177.843 176.300 0.162 0.000 1.029 54 D CA 1.472 55.531 54.000 0.099 0.000 0.879 54 D CB -0.692 40.179 40.800 0.119 0.000 0.906 54 D HN 2.250 nan 8.370 nan 0.000 0.528 55 G N 0.283 109.262 108.800 0.298 0.000 2.180 55 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.263 55 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.263 55 G C 1.102 176.097 174.900 0.157 0.000 0.989 55 G CA 0.511 45.763 45.100 0.252 0.000 0.692 55 G HN 0.331 nan 8.290 nan 0.000 0.526 56 Q N -0.439 119.476 119.800 0.193 0.000 2.432 56 Q HA 0.122 4.461 4.340 -0.000 0.000 0.205 56 Q C 1.110 176.797 176.000 -0.521 0.000 0.945 56 Q CA 0.928 56.632 55.803 -0.164 0.000 0.924 56 Q CB 0.206 28.787 28.738 -0.262 0.000 1.016 56 Q HN 0.846 nan 8.270 nan 0.000 0.503 57 H N -1.543 117.255 119.070 -0.452 0.000 3.043 57 H HA 0.220 4.776 4.556 -0.000 0.000 0.302 57 H C -0.858 174.134 175.328 -0.559 0.000 1.506 57 H CA -0.845 54.853 56.048 -0.584 0.000 1.282 57 H CB 0.713 30.030 29.762 -0.740 0.000 1.914 57 H HN -0.141 nan 8.280 nan 0.000 0.625 58 D N 0.962 121.250 120.400 -0.187 0.000 2.494 58 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 58 D C -0.958 175.368 176.300 0.043 0.000 1.153 58 D CA -0.059 53.931 54.000 -0.016 0.000 0.954 58 D CB -0.835 39.994 40.800 0.047 0.000 1.034 58 D HN 0.152 nan 8.370 nan 0.000 0.518 59 Y N 1.266 121.751 120.300 0.309 0.000 2.310 59 Y HA 0.585 5.134 4.550 -0.000 0.000 0.326 59 Y C 0.749 176.842 175.900 0.321 0.000 1.151 59 Y CA -1.035 57.240 58.100 0.293 0.000 1.195 59 Y CB 1.444 40.093 38.460 0.315 0.000 1.210 59 Y HN 0.297 nan 8.280 nan 0.000 0.483 60 A N 3.621 126.642 122.820 0.335 0.000 2.413 60 A HA 0.917 5.237 4.320 -0.000 0.000 0.307 60 A C -1.484 176.174 177.584 0.123 0.000 1.087 60 A CA -0.624 51.481 52.037 0.114 0.000 0.750 60 A CB 1.049 20.060 19.000 0.018 0.000 1.296 60 A HN 0.686 nan 8.150 nan 0.000 0.423 61 F N -0.859 118.983 119.950 -0.181 0.000 2.645 61 F HA 0.788 5.315 4.527 -0.001 0.000 0.310 61 F C -1.461 174.241 175.800 -0.163 0.000 1.102 61 F CA -1.325 56.590 58.000 -0.141 0.000 0.952 61 F CB 1.345 40.285 39.000 -0.100 0.000 1.326 61 F HN 0.349 nan 8.300 nan 0.000 0.456 62 V N 1.934 121.755 119.914 -0.155 0.000 2.569 62 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 62 V C -1.561 174.601 176.094 0.113 0.000 1.044 62 V CA -0.494 61.684 62.300 -0.203 0.000 0.874 62 V CB 1.358 32.965 31.823 -0.361 0.000 1.002 62 V HN 1.034 nan 8.190 nan 0.000 0.424 63 H N 4.999 124.110 119.070 0.068 0.000 2.539 63 H HA 0.784 5.340 4.556 -0.000 0.000 0.332 63 H C -0.843 174.505 175.328 0.033 0.000 1.031 63 H CA -0.547 55.573 56.048 0.119 0.000 1.206 63 H CB 1.524 31.389 29.762 0.173 0.000 1.446 63 H HN 0.634 nan 8.280 nan 0.000 0.496 64 M N 4.008 123.308 119.600 -0.501 0.000 2.253 64 M HA 0.365 4.845 4.480 -0.000 0.000 0.314 64 M C -0.823 175.295 176.300 -0.304 0.000 1.019 64 M CA -0.472 54.608 55.300 -0.367 0.000 0.932 64 M CB 2.235 34.789 32.600 -0.076 0.000 1.606 64 M HN 0.554 nan 8.290 nan 0.000 0.430 65 T N 3.402 117.791 114.554 -0.276 0.000 2.824 65 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 65 T C -1.316 173.395 174.700 0.018 0.000 0.993 65 T CA -0.595 61.439 62.100 -0.111 0.000 0.967 65 T CB 1.555 70.372 68.868 -0.085 0.000 0.960 65 T HN 0.496 nan 8.240 nan 0.000 0.441 66 L N 3.910 125.220 121.223 0.145 0.000 2.294 66 L HA 0.542 4.881 4.340 -0.000 0.000 0.283 66 L C -0.675 176.247 176.870 0.086 0.000 1.015 66 L CA -0.330 54.644 54.840 0.224 0.000 0.831 66 L CB 0.443 42.741 42.059 0.398 0.000 1.217 66 L HN 0.464 nan 8.230 nan 0.000 0.420 67 K N 7.345 127.798 120.400 0.088 0.000 2.265 67 K HA 0.626 4.946 4.320 -0.000 0.000 0.267 67 K C -0.721 175.935 176.600 0.093 0.000 0.994 67 K CA -0.470 55.869 56.287 0.086 0.000 0.860 67 K CB 1.635 34.198 32.500 0.104 0.000 1.099 67 K HN 0.724 nan 8.250 nan 0.000 0.448 68 I N -1.948 118.665 120.570 0.071 0.000 3.002 68 I HA 0.618 4.788 4.170 -0.000 0.000 0.310 68 I C 0.194 176.375 176.117 0.107 0.000 1.087 68 I CA -1.236 60.115 61.300 0.085 0.000 1.017 68 I CB 1.815 39.891 38.000 0.127 0.000 1.226 68 I HN 0.517 nan 8.210 nan 0.000 0.443 69 G N 1.808 110.684 108.800 0.128 0.000 2.491 69 G HA2 0.490 4.449 3.960 -0.000 0.000 0.242 69 G HA3 0.490 4.449 3.960 -0.000 0.000 0.242 69 G C 0.061 175.001 174.900 0.066 0.000 1.266 69 G CA -0.109 45.044 45.100 0.088 0.000 0.844 69 G HN 1.038 nan 8.290 nan 0.000 0.571 70 A N 0.323 123.158 122.820 0.025 0.000 2.425 70 A HA 0.589 4.909 4.320 -0.000 0.000 0.242 70 A C 1.526 179.108 177.584 -0.003 0.000 1.077 70 A CA 1.030 53.064 52.037 -0.005 0.000 0.781 70 A CB 0.134 19.106 19.000 -0.048 0.000 1.020 70 A HN 2.484 nan 8.150 nan 0.000 0.494 71 G N 0.560 109.354 108.800 -0.011 0.000 2.231 71 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 71 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 71 G C 0.364 175.257 174.900 -0.011 0.000 0.996 71 G CA 0.208 45.299 45.100 -0.014 0.000 0.645 71 G HN 0.857 nan 8.290 nan 0.000 0.498 72 R N 1.564 122.066 120.500 0.003 0.000 2.531 72 R HA 0.590 4.930 4.340 -0.000 0.000 0.273 72 R C 1.146 177.442 176.300 -0.005 0.000 1.070 72 R CA 0.553 56.650 56.100 -0.006 0.000 1.112 72 R CB 0.813 31.120 30.300 0.012 0.000 1.049 72 R HN 0.504 nan 8.270 nan 0.000 0.508 73 S N 1.857 117.549 115.700 -0.012 0.000 2.576 73 S HA 0.025 4.495 4.470 -0.000 0.000 0.276 73 S C 1.158 175.757 174.600 -0.002 0.000 1.339 73 S CA -0.708 57.486 58.200 -0.010 0.000 1.039 73 S CB 0.725 63.916 63.200 -0.014 0.000 0.902 73 S HN 0.573 nan 8.310 nan 0.000 0.516 74 L N 1.749 122.969 121.223 -0.005 0.000 2.051 74 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 74 L C 2.507 179.379 176.870 0.003 0.000 1.076 74 L CA 2.102 56.940 54.840 -0.003 0.000 0.758 74 L CB -1.049 41.005 42.059 -0.009 0.000 0.890 74 L HN 0.873 nan 8.230 nan 0.000 0.433 75 E N -1.399 118.802 120.200 0.002 0.000 2.150 75 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 75 E C 2.216 178.824 176.600 0.013 0.000 0.985 75 E CA 1.252 57.656 56.400 0.006 0.000 0.814 75 E CB -0.853 28.848 29.700 0.002 0.000 0.752 75 E HN 0.479 nan 8.360 nan 0.000 0.466 76 S N 0.957 116.662 115.700 0.009 0.000 2.353 76 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 76 S C 1.997 176.623 174.600 0.043 0.000 1.035 76 S CA 1.211 59.417 58.200 0.011 0.000 1.025 76 S CB -0.107 63.090 63.200 -0.005 0.000 0.902 76 S HN 0.247 nan 8.310 nan 0.000 0.440 77 R N 0.401 120.930 120.500 0.048 0.000 2.081 77 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 77 R C 2.608 178.946 176.300 0.064 0.000 1.131 77 R CA 1.512 57.656 56.100 0.074 0.000 0.960 77 R CB -0.333 29.997 30.300 0.049 0.000 0.856 77 R HN 0.319 nan 8.270 nan 0.000 0.436 78 Q N 1.008 120.832 119.800 0.039 0.000 2.050 78 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 78 Q C 2.128 178.167 176.000 0.065 0.000 0.980 78 Q CA 2.090 57.916 55.803 0.037 0.000 0.840 78 Q CB -0.040 28.710 28.738 0.020 0.000 0.898 78 Q HN 0.440 nan 8.270 nan 0.000 0.424 79 Q N -1.223 118.613 119.800 0.060 0.000 2.172 79 Q HA -0.065 4.274 4.340 -0.000 0.000 0.200 79 Q C 1.810 177.869 176.000 0.097 0.000 0.964 79 Q CA 1.276 57.121 55.803 0.070 0.000 0.855 79 Q CB -0.269 28.497 28.738 0.047 0.000 0.918 79 Q HN 0.334 nan 8.270 nan 0.000 0.444 80 A N 1.661 124.549 122.820 0.114 0.000 1.873 80 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 80 A C 2.407 180.119 177.584 0.214 0.000 1.186 80 A CA 1.427 53.561 52.037 0.161 0.000 0.616 80 A CB -1.342 17.785 19.000 0.211 0.000 0.823 80 A HN 0.576 nan 8.150 nan 0.000 0.442 81 G N -0.178 108.763 108.800 0.235 0.000 2.446 81 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 81 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 81 G C 1.418 176.551 174.900 0.387 0.000 1.168 81 G CA 1.055 46.368 45.100 0.356 0.000 0.771 81 G HN 0.668 nan 8.290 nan 0.000 0.551 82 E N 0.190 120.534 120.200 0.240 0.000 2.077 82 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 82 E C 2.505 179.235 176.600 0.217 0.000 0.989 82 E CA 1.445 57.988 56.400 0.238 0.000 0.800 82 E CB -0.295 29.496 29.700 0.153 0.000 0.746 82 E HN 0.705 nan 8.360 nan 0.000 0.452 83 M N 0.190 119.886 119.600 0.159 0.000 2.175 83 M HA -0.062 4.417 4.480 -0.000 0.000 0.264 83 M C 2.114 178.468 176.300 0.091 0.000 1.063 83 M CA 1.327 56.690 55.300 0.105 0.000 1.119 83 M CB -0.144 32.499 32.600 0.073 0.000 1.377 83 M HN 0.019 nan 8.290 nan 0.000 0.415 84 L N -0.056 121.238 121.223 0.118 0.000 2.046 84 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 84 L C 2.294 179.157 176.870 -0.011 0.000 1.077 84 L CA 1.737 56.583 54.840 0.010 0.000 0.747 84 L CB -0.832 41.224 42.059 -0.005 0.000 0.896 84 L HN 0.417 nan 8.230 nan 0.000 0.432 85 F N 0.211 120.156 119.950 -0.009 0.000 2.171 85 F HA -0.185 4.341 4.527 -0.000 0.000 0.300 85 F C 2.429 178.250 175.800 0.035 0.000 1.090 85 F CA 1.416 59.430 58.000 0.023 0.000 1.293 85 F CB -0.141 39.001 39.000 0.237 0.000 1.013 85 F HN 0.152 nan 8.300 nan 0.000 0.486 86 E N 0.006 120.212 120.200 0.009 0.000 2.106 86 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 86 E C 2.280 178.814 176.600 -0.110 0.000 0.984 86 E CA 1.089 57.450 56.400 -0.066 0.000 0.806 86 E CB -0.890 28.813 29.700 0.006 0.000 0.750 86 E HN 0.431 nan 8.360 nan 0.000 0.458 87 L N 0.829 121.999 121.223 -0.090 0.000 2.093 87 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 87 L C 2.179 178.984 176.870 -0.109 0.000 1.085 87 L CA 1.177 55.961 54.840 -0.094 0.000 0.755 87 L CB -0.243 41.756 42.059 -0.100 0.000 0.904 87 L HN 0.014 nan 8.230 nan 0.000 0.435 88 I N -0.598 119.875 120.570 -0.161 0.000 2.202 88 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 88 I C 2.429 178.537 176.117 -0.016 0.000 1.091 88 I CA 1.387 62.637 61.300 -0.083 0.000 1.368 88 I CB -0.259 37.666 38.000 -0.125 0.000 1.058 88 I HN 0.195 nan 8.210 nan 0.000 0.410 89 K N 0.118 120.352 120.400 -0.277 0.000 2.063 89 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 89 K C 2.083 178.655 176.600 -0.048 0.000 1.048 89 K CA 1.959 58.126 56.287 -0.200 0.000 0.928 89 K CB -0.312 32.002 32.500 -0.311 0.000 0.713 89 K HN 0.258 nan 8.250 nan 0.000 0.442 90 T N -0.410 114.102 114.554 -0.070 0.000 2.746 90 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 90 T C 1.626 176.291 174.700 -0.057 0.000 1.039 90 T CA 1.781 63.850 62.100 -0.052 0.000 1.142 90 T CB -0.396 68.441 68.868 -0.052 0.000 0.866 90 T HN 0.390 nan 8.240 nan 0.000 0.444 91 H N 0.044 119.015 119.070 -0.164 0.000 2.352 91 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 91 H C 1.310 176.427 175.328 -0.352 0.000 1.097 91 H CA 1.574 57.440 56.048 -0.302 0.000 1.311 91 H CB -0.302 29.179 29.762 -0.468 0.000 1.377 91 H HN 0.357 nan 8.280 nan 0.000 0.504 92 F N -0.351 119.564 119.950 -0.058 0.000 2.765 92 F HA 0.312 4.839 4.527 -0.000 0.000 0.302 92 F C 2.300 178.049 175.800 -0.085 0.000 1.111 92 F CA 0.464 58.415 58.000 -0.081 0.000 1.359 92 F CB -0.284 38.716 39.000 0.001 0.000 1.097 92 F HN 0.296 nan 8.300 nan 0.000 0.577 93 A N 0.443 123.292 122.820 0.048 0.000 1.948 93 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 93 A C 2.464 180.050 177.584 0.004 0.000 1.177 93 A CA 2.065 54.111 52.037 0.015 0.000 0.636 93 A CB -1.019 17.969 19.000 -0.021 0.000 0.815 93 A HN 0.311 nan 8.150 nan 0.000 0.449 94 A N -0.981 121.821 122.820 -0.029 0.000 2.014 94 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 94 A C 2.133 179.721 177.584 0.007 0.000 1.163 94 A CA 1.129 53.151 52.037 -0.024 0.000 0.652 94 A CB -0.360 18.607 19.000 -0.054 0.000 0.808 94 A HN 0.463 nan 8.150 nan 0.000 0.449 95 L N -1.702 119.545 121.223 0.039 0.000 2.072 95 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 95 L C 2.672 179.582 176.870 0.068 0.000 1.079 95 L CA 1.553 56.437 54.840 0.073 0.000 0.752 95 L CB -0.360 41.793 42.059 0.157 0.000 0.906 95 L HN 0.440 nan 8.230 nan 0.000 0.436 96 M N 0.214 119.860 119.600 0.076 0.000 2.202 96 M HA -0.239 4.241 4.480 -0.000 0.000 0.262 96 M C 1.873 178.197 176.300 0.041 0.000 1.063 96 M CA 1.745 57.080 55.300 0.057 0.000 1.097 96 M CB -0.382 32.254 32.600 0.060 0.000 1.382 96 M HN 0.116 nan 8.290 nan 0.000 0.413 97 E N -1.257 118.962 120.200 0.032 0.000 2.107 97 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 97 E C 1.620 178.231 176.600 0.018 0.000 0.982 97 E CA 1.396 57.808 56.400 0.020 0.000 0.809 97 E CB 0.056 29.762 29.700 0.010 0.000 0.756 97 E HN 0.677 nan 8.360 nan 0.000 0.459 98 S N -0.337 115.375 115.700 0.021 0.000 2.524 98 S HA 0.143 4.613 4.470 -0.000 0.000 0.215 98 S C 0.536 175.150 174.600 0.023 0.000 0.986 98 S CA -0.576 57.635 58.200 0.018 0.000 0.911 98 S CB 0.203 63.411 63.200 0.014 0.000 0.805 98 S HN 0.135 nan 8.310 nan 0.000 0.501 99 R N -0.977 119.542 120.500 0.032 0.000 2.781 99 R HA 0.643 4.983 4.340 -0.000 0.000 0.268 99 R C -1.902 174.428 176.300 0.050 0.000 1.047 99 R CA -1.129 54.993 56.100 0.038 0.000 0.925 99 R CB -0.008 30.319 30.300 0.045 0.000 1.246 99 R HN 0.022 nan 8.270 nan 0.000 0.456 100 L N 1.785 123.048 121.223 0.066 0.000 2.283 100 L HA 0.468 4.807 4.340 -0.000 0.000 0.287 100 L C -0.998 175.955 176.870 0.138 0.000 1.073 100 L CA -0.167 54.740 54.840 0.111 0.000 0.822 100 L CB 0.782 42.919 42.059 0.130 0.000 1.186 100 L HN 0.557 nan 8.230 nan 0.000 0.436 101 L N 3.986 125.275 121.223 0.110 0.000 2.455 101 L HA 0.871 5.211 4.340 -0.000 0.000 0.264 101 L C -0.929 175.988 176.870 0.078 0.000 0.968 101 L CA -0.318 54.570 54.840 0.080 0.000 0.827 101 L CB 2.055 44.130 42.059 0.026 0.000 1.317 101 L HN 0.571 nan 8.230 nan 0.000 0.407 102 A N 4.617 127.492 122.820 0.092 0.000 2.318 102 A HA 0.798 5.118 4.320 -0.000 0.000 0.317 102 A C -1.731 175.905 177.584 0.087 0.000 1.159 102 A CA -0.424 51.672 52.037 0.100 0.000 0.799 102 A CB 0.942 20.006 19.000 0.107 0.000 1.194 102 A HN 0.512 nan 8.150 nan 0.000 0.479 103 L N 2.383 123.664 121.223 0.096 0.000 2.322 103 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 103 L C 0.299 177.326 176.870 0.261 0.000 1.014 103 L CA 0.070 54.987 54.840 0.129 0.000 0.815 103 L CB 1.549 43.684 42.059 0.127 0.000 1.247 103 L HN 0.838 nan 8.230 nan 0.000 0.421 104 S N 2.567 118.442 115.700 0.293 0.000 2.540 104 S HA 0.833 5.303 4.470 -0.000 0.000 0.275 104 S C -1.083 173.690 174.600 0.287 0.000 1.123 104 S CA -0.723 57.649 58.200 0.287 0.000 0.907 104 S CB 2.274 65.671 63.200 0.329 0.000 1.081 104 S HN 0.332 nan 8.310 nan 0.000 0.476 105 F N 1.592 121.508 119.950 -0.056 0.000 2.596 105 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 105 F C -1.195 174.541 175.800 -0.106 0.000 1.116 105 F CA -0.723 57.219 58.000 -0.097 0.000 0.957 105 F CB 1.735 40.761 39.000 0.042 0.000 1.250 105 F HN 0.991 nan 8.300 nan 0.000 0.444 106 E N 5.839 125.726 120.200 -0.520 0.000 2.383 106 E HA 0.663 5.012 4.350 -0.000 0.000 0.275 106 E C -1.925 174.353 176.600 -0.536 0.000 0.918 106 E CA -0.905 55.179 56.400 -0.526 0.000 0.764 106 E CB 2.434 32.024 29.700 -0.183 0.000 1.252 106 E HN 0.627 nan 8.360 nan 0.000 0.449 107 I N 2.065 122.377 120.570 -0.430 0.000 2.354 107 I HA 0.348 4.517 4.170 -0.000 0.000 0.292 107 I C -0.400 175.650 176.117 -0.111 0.000 0.989 107 I CA -0.632 60.531 61.300 -0.228 0.000 1.188 107 I CB 1.544 39.433 38.000 -0.186 0.000 1.342 107 I HN 0.552 nan 8.210 nan 0.000 0.457 108 E N 5.373 125.543 120.200 -0.051 0.000 2.238 108 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 108 E C -1.159 175.444 176.600 0.006 0.000 0.887 108 E CA -0.837 55.550 56.400 -0.023 0.000 0.769 108 E CB 2.444 32.137 29.700 -0.011 0.000 1.187 108 E HN 0.495 nan 8.360 nan 0.000 0.416 109 E N 1.959 122.161 120.200 0.003 0.000 2.266 109 E HA 0.279 4.628 4.350 -0.000 0.000 0.277 109 E C -0.420 176.192 176.600 0.021 0.000 1.018 109 E CA -0.458 55.951 56.400 0.015 0.000 0.840 109 E CB 1.316 31.012 29.700 -0.006 0.000 1.082 109 E HN 0.238 nan 8.360 nan 0.000 0.395 110 L N 1.793 123.041 121.223 0.040 0.000 2.453 110 L HA 0.148 4.488 4.340 -0.000 0.000 0.261 110 L C 0.626 177.523 176.870 0.044 0.000 1.179 110 L CA -0.278 54.594 54.840 0.054 0.000 0.813 110 L CB 0.170 42.273 42.059 0.073 0.000 1.110 110 L HN 0.579 nan 8.230 nan 0.000 0.466 111 H N 2.276 121.333 119.070 -0.021 0.000 3.001 111 H HA -0.011 4.545 4.556 -0.000 0.000 0.334 111 H C -1.760 173.538 175.328 -0.050 0.000 1.034 111 H CA -0.675 55.353 56.048 -0.033 0.000 1.420 111 H CB 0.911 30.652 29.762 -0.036 0.000 1.405 111 H HN 0.288 nan 8.280 nan 0.000 0.593 112 P HA -0.143 nan 4.420 nan 0.000 0.218 112 P C 0.881 178.191 177.300 0.016 0.000 1.148 112 P CA 2.203 65.228 63.100 -0.126 0.000 0.822 112 P CB 0.368 31.944 31.700 -0.207 0.000 0.784 113 T N -5.277 109.416 114.554 0.232 0.000 2.989 113 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 113 T C 0.807 175.438 174.700 -0.114 0.000 0.981 113 T CA -0.111 62.025 62.100 0.060 0.000 0.980 113 T CB -0.710 68.205 68.868 0.078 0.000 1.133 113 T HN -0.073 nan 8.240 nan 0.000 0.489 114 L N 2.940 124.110 121.223 -0.087 0.000 2.648 114 L HA 0.475 4.815 4.340 -0.000 0.000 0.238 114 L C 0.116 176.760 176.870 -0.377 0.000 1.316 114 L CA -0.368 54.231 54.840 -0.402 0.000 1.241 114 L CB -0.513 41.276 42.059 -0.450 0.000 1.499 114 L HN 0.324 nan 8.230 nan 0.000 0.411 115 N N 1.591 119.921 118.700 -0.618 0.000 2.519 115 N HA 0.369 5.109 4.740 -0.000 0.000 0.286 115 N C -1.490 173.713 175.510 -0.512 0.000 1.079 115 N CA -0.341 52.501 53.050 -0.348 0.000 0.878 115 N CB 1.356 39.771 38.487 -0.120 0.000 1.375 115 N HN -0.001 nan 8.380 nan 0.000 0.514 116 F N 2.718 122.691 119.950 0.038 0.000 2.508 116 F HA 0.545 5.072 4.527 -0.000 0.000 0.325 116 F C 0.534 176.363 175.800 0.049 0.000 1.090 116 F CA -0.682 57.340 58.000 0.037 0.000 0.945 116 F CB 1.748 40.761 39.000 0.021 0.000 1.156 116 F HN 0.256 nan 8.300 nan 0.000 0.463 117 K N 1.514 122.049 120.400 0.226 0.000 2.575 117 K HA 0.532 4.852 4.320 -0.000 0.000 0.279 117 K C -2.005 174.677 176.600 0.137 0.000 0.969 117 K CA -1.025 55.360 56.287 0.164 0.000 0.868 117 K CB 2.779 35.365 32.500 0.144 0.000 1.457 117 K HN 0.748 nan 8.250 nan 0.000 0.426 118 Q N 1.603 121.475 119.800 0.120 0.000 2.406 118 Q HA 0.233 4.573 4.340 -0.000 0.000 0.244 118 Q C -1.953 174.109 176.000 0.103 0.000 0.884 118 Q CA -0.246 55.619 55.803 0.104 0.000 0.813 118 Q CB 1.579 30.366 28.738 0.082 0.000 1.368 118 Q HN 0.785 nan 8.270 nan 0.000 0.439 119 N N 2.811 121.589 118.700 0.130 0.000 2.448 119 N HA 0.206 4.946 4.740 -0.000 0.000 0.279 119 N C 0.102 175.686 175.510 0.122 0.000 1.025 119 N CA -0.147 52.968 53.050 0.109 0.000 0.898 119 N CB 0.855 39.410 38.487 0.114 0.000 1.303 119 N HN 0.788 nan 8.380 nan 0.000 0.495 120 N N 2.392 121.139 118.700 0.078 0.000 2.398 120 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 120 N C 1.413 176.969 175.510 0.077 0.000 1.122 120 N CA 0.093 53.193 53.050 0.084 0.000 0.866 120 N CB 0.367 38.890 38.487 0.060 0.000 0.970 120 N HN 0.309 nan 8.380 nan 0.000 0.462 121 V N -0.117 119.816 119.914 0.031 0.000 3.380 121 V HA -0.085 4.035 4.120 -0.000 0.000 0.268 121 V C 1.653 177.839 176.094 0.153 0.000 1.168 121 V CA 0.930 63.273 62.300 0.073 0.000 1.156 121 V CB -0.927 30.941 31.823 0.075 0.000 0.785 121 V HN 0.301 nan 8.190 nan 0.000 0.487 122 H N 1.167 120.343 119.070 0.176 0.000 2.387 122 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 122 H C 2.464 177.900 175.328 0.180 0.000 1.090 122 H CA 1.715 57.876 56.048 0.187 0.000 1.332 122 H CB -0.415 29.405 29.762 0.098 0.000 1.386 122 H HN 0.602 nan 8.280 nan 0.000 0.516 123 A N 0.830 123.786 122.820 0.228 0.000 2.024 123 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 123 A C 2.379 179.997 177.584 0.057 0.000 1.164 123 A CA 1.122 53.231 52.037 0.121 0.000 0.643 123 A CB -0.504 18.545 19.000 0.080 0.000 0.806 123 A HN 0.177 nan 8.150 nan 0.000 0.451 124 L N -2.187 119.053 121.223 0.028 0.000 2.179 124 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 124 L C 1.571 178.207 176.870 -0.390 0.000 1.096 124 L CA 1.330 56.041 54.840 -0.215 0.000 0.779 124 L CB -0.752 41.072 42.059 -0.392 0.000 0.922 124 L HN 0.431 nan 8.230 nan 0.000 0.443 125 F N -1.212 118.756 119.950 0.031 0.000 2.646 125 F HA 0.294 4.820 4.527 -0.000 0.000 0.180 125 F C 1.134 176.962 175.800 0.047 0.000 1.185 125 F CA -0.453 57.568 58.000 0.036 0.000 0.926 125 F CB -0.841 38.182 39.000 0.040 0.000 1.668 125 F HN -0.223 nan 8.300 nan 0.000 0.658 126 K N 0.000 120.582 120.400 0.304 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.385 56.287 0.163 0.000 0.838 126 K CB 0.000 32.594 32.500 0.157 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543