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 1u3h_1_C DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI VVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TIWMLPEFAQ DATA SEQUENCE LRSFDPQGGL QNIATGKHNL GVLTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVAD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 2 E N 1.769 121.952 120.200 -0.027 0.000 2.359 2 E HA 1.010 5.360 4.350 -0.000 0.000 0.266 2 E C -0.942 175.635 176.600 -0.038 0.000 0.920 2 E CA -0.705 55.673 56.400 -0.038 0.000 0.788 2 E CB 2.512 32.190 29.700 -0.037 0.000 1.279 2 E HN 1.100 nan 8.360 nan 0.000 0.438 3 A N 0.804 123.590 122.820 -0.056 0.000 2.428 3 A HA 0.435 4.755 4.320 -0.000 0.000 0.304 3 A C -0.992 176.524 177.584 -0.112 0.000 1.085 3 A CA -0.305 51.696 52.037 -0.060 0.000 0.605 3 A CB 0.234 19.209 19.000 -0.041 0.000 1.393 3 A HN 0.557 nan 8.150 nan 0.000 0.541 4 D N -0.181 120.130 120.400 -0.148 0.000 2.388 4 D HA 0.267 4.907 4.640 -0.000 0.000 0.208 4 D C -0.171 175.730 176.300 -0.665 0.000 1.035 4 D CA 1.064 54.864 54.000 -0.333 0.000 0.875 4 D CB 0.248 40.885 40.800 -0.272 0.000 0.984 4 D HN 0.440 nan 8.370 nan 0.000 0.508 5 H N -0.883 118.140 119.070 -0.079 0.000 3.046 5 H HA 0.503 5.059 4.556 -0.000 0.000 0.363 5 H C -1.193 174.001 175.328 -0.224 0.000 1.203 5 H CA -0.657 55.272 56.048 -0.198 0.000 1.169 5 H CB 1.922 31.630 29.762 -0.090 0.000 1.851 5 H HN -0.322 nan 8.280 nan 0.000 0.546 6 V N 1.106 120.857 119.914 -0.272 0.000 2.623 6 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 6 V C 0.331 176.282 176.094 -0.240 0.000 1.054 6 V CA -0.832 61.358 62.300 -0.185 0.000 0.882 6 V CB 2.015 33.759 31.823 -0.132 0.000 1.002 6 V HN 0.916 nan 8.190 nan 0.000 0.424 7 G N 2.133 110.913 108.800 -0.034 0.000 2.461 7 G HA2 0.680 4.640 3.960 -0.000 0.000 0.323 7 G HA3 0.680 4.640 3.960 -0.000 0.000 0.323 7 G C -0.702 174.186 174.900 -0.020 0.000 1.229 7 G CA -0.342 44.814 45.100 0.093 0.000 0.941 7 G HN 0.623 nan 8.290 nan 0.000 0.477 8 S N -0.424 115.229 115.700 -0.079 0.000 2.715 8 S HA 0.649 5.119 4.470 -0.000 0.000 0.307 8 S C 1.140 175.461 174.600 -0.466 0.000 1.119 8 S CA 0.259 58.349 58.200 -0.184 0.000 0.937 8 S CB 1.579 64.716 63.200 -0.106 0.000 1.150 8 S HN 1.749 nan 8.310 nan 0.000 0.521 9 G N 1.235 109.569 108.800 -0.777 0.000 2.485 9 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.320 9 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.320 9 G C 0.069 174.738 174.900 -0.385 0.000 0.882 9 G CA 0.467 45.343 45.100 -0.374 0.000 0.878 9 G HN 0.598 nan 8.290 nan 0.000 0.509 10 I N -0.256 120.072 120.570 -0.402 0.000 2.662 10 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 10 I C 0.542 176.568 176.117 -0.153 0.000 1.161 10 I CA 0.015 61.200 61.300 -0.191 0.000 1.415 10 I CB 0.755 38.691 38.000 -0.108 0.000 1.385 10 I HN -0.149 nan 8.210 nan 0.000 0.552 11 V N 7.644 127.580 119.914 0.037 0.000 2.495 11 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 11 V C -0.092 176.106 176.094 0.172 0.000 1.031 11 V CA -0.633 61.774 62.300 0.179 0.000 0.871 11 V CB 2.020 33.998 31.823 0.258 0.000 0.988 11 V HN 0.406 nan 8.190 nan 0.000 0.432 12 V N 5.363 125.386 119.914 0.181 0.000 2.419 12 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 12 V C -1.352 174.835 176.094 0.155 0.000 1.017 12 V CA -0.631 61.752 62.300 0.138 0.000 0.844 12 V CB 1.447 33.282 31.823 0.020 0.000 1.011 12 V HN 0.788 nan 8.190 nan 0.000 0.429 13 Y N 5.316 125.634 120.300 0.029 0.000 2.350 13 Y HA 0.647 5.197 4.550 -0.000 0.000 0.338 13 Y C 0.033 175.928 175.900 -0.008 0.000 0.961 13 Y CA -0.453 57.656 58.100 0.015 0.000 1.100 13 Y CB 1.680 40.166 38.460 0.043 0.000 1.179 13 Y HN 0.711 nan 8.280 nan 0.000 0.454 14 Q N 3.029 122.613 119.800 -0.360 0.000 2.451 14 Q HA 0.826 5.166 4.340 -0.000 0.000 0.281 14 Q C -1.524 174.312 176.000 -0.275 0.000 1.099 14 Q CA -1.104 54.565 55.803 -0.223 0.000 0.806 14 Q CB 2.612 31.232 28.738 -0.196 0.000 1.419 14 Q HN 0.612 nan 8.270 nan 0.000 0.427 15 S N 0.096 115.727 115.700 -0.115 0.000 2.595 15 S HA 0.744 5.214 4.470 -0.000 0.000 0.281 15 S C -2.282 172.289 174.600 -0.047 0.000 1.117 15 S CA -0.908 57.245 58.200 -0.078 0.000 0.873 15 S CB 1.083 64.275 63.200 -0.013 0.000 1.108 15 S HN 0.748 nan 8.310 nan 0.000 0.477 16 P HA 0.546 nan 4.420 nan 0.000 0.273 16 P C 0.977 178.243 177.300 -0.057 0.000 1.250 16 P CA 0.563 63.636 63.100 -0.044 0.000 0.793 16 P CB -0.058 31.615 31.700 -0.046 0.000 1.011 17 G N -0.442 108.326 108.800 -0.053 0.000 2.213 17 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 17 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 17 G C 0.080 174.913 174.900 -0.111 0.000 0.992 17 G CA 0.189 45.250 45.100 -0.065 0.000 0.632 17 G HN 0.651 nan 8.290 nan 0.000 0.511 18 D N 0.152 120.446 120.400 -0.176 0.000 2.697 18 D HA -0.163 4.477 4.640 -0.000 0.000 0.235 18 D C 0.620 176.638 176.300 -0.469 0.000 1.167 18 D CA 1.528 55.332 54.000 -0.326 0.000 0.656 18 D CB -1.200 39.615 40.800 0.025 0.000 1.025 18 D HN 0.730 nan 8.370 nan 0.000 0.419 19 I N 0.381 120.638 120.570 -0.521 0.000 2.342 19 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 19 I C 1.408 177.256 176.117 -0.447 0.000 1.010 19 I CA -0.121 60.964 61.300 -0.359 0.000 1.308 19 I CB 1.664 39.513 38.000 -0.252 0.000 1.400 19 I HN 0.077 nan 8.210 nan 0.000 0.488 20 G N 4.736 113.422 108.800 -0.189 0.000 2.605 20 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 20 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 20 G C -1.719 173.214 174.900 0.056 0.000 1.304 20 G CA -0.426 44.676 45.100 0.004 0.000 0.941 20 G HN 0.548 nan 8.290 nan 0.000 0.475 21 Q N -0.504 119.370 119.800 0.123 0.000 2.295 21 Q HA 0.465 4.805 4.340 -0.000 0.000 0.268 21 Q C -2.431 173.711 176.000 0.236 0.000 1.010 21 Q CA -0.808 55.073 55.803 0.130 0.000 0.856 21 Q CB 2.611 31.365 28.738 0.028 0.000 1.349 21 Q HN 0.593 nan 8.270 nan 0.000 0.412 22 Y N 2.653 123.041 120.300 0.146 0.000 2.338 22 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 22 Y C -1.025 174.976 175.900 0.169 0.000 0.968 22 Y CA -0.006 58.198 58.100 0.173 0.000 1.123 22 Y CB 1.783 40.371 38.460 0.214 0.000 1.165 22 Y HN 0.689 nan 8.280 nan 0.000 0.452 23 T N 1.690 116.089 114.554 -0.258 0.000 2.865 23 T HA 0.645 4.995 4.350 -0.000 0.000 0.294 23 T C -1.568 172.939 174.700 -0.321 0.000 1.119 23 T CA -0.767 61.193 62.100 -0.233 0.000 1.007 23 T CB 1.864 70.648 68.868 -0.141 0.000 1.225 23 T HN 0.259 nan 8.240 nan 0.000 0.515 24 F N 0.683 120.101 119.950 -0.886 0.000 2.507 24 F HA 0.570 5.097 4.527 -0.000 0.000 0.328 24 F C 0.180 175.744 175.800 -0.394 0.000 1.136 24 F CA -1.056 56.461 58.000 -0.804 0.000 0.930 24 F CB 2.064 40.219 39.000 -1.408 0.000 1.166 24 F HN 0.680 nan 8.300 nan 0.000 0.436 25 E N 3.047 123.217 120.200 -0.051 0.000 2.244 25 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 25 E C -1.752 174.979 176.600 0.218 0.000 0.914 25 E CA -0.938 55.535 56.400 0.121 0.000 0.794 25 E CB 3.037 32.823 29.700 0.143 0.000 1.210 25 E HN 0.379 nan 8.360 nan 0.000 0.414 26 F N 2.007 122.028 119.950 0.118 0.000 2.585 26 F HA 0.198 4.725 4.527 -0.000 0.000 0.319 26 F C -0.914 174.971 175.800 0.141 0.000 1.165 26 F CA -0.710 57.364 58.000 0.122 0.000 0.949 26 F CB 1.094 40.191 39.000 0.160 0.000 1.218 26 F HN 0.406 nan 8.300 nan 0.000 0.453 27 D N 4.418 124.560 120.400 -0.430 0.000 2.708 27 D HA -0.167 4.473 4.640 -0.000 0.000 0.236 27 D C 1.216 177.490 176.300 -0.044 0.000 1.146 27 D CA 1.939 55.792 54.000 -0.246 0.000 0.662 27 D CB -1.104 39.582 40.800 -0.190 0.000 1.059 27 D HN 1.322 nan 8.370 nan 0.000 0.428 28 G N -0.680 108.121 108.800 0.002 0.000 2.168 28 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 28 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 28 G C -0.112 174.816 174.900 0.046 0.000 0.977 28 G CA 0.534 45.657 45.100 0.039 0.000 0.659 28 G HN 0.492 nan 8.290 nan 0.000 0.533 29 D N -0.054 120.446 120.400 0.167 0.000 2.340 29 D HA 0.406 5.046 4.640 -0.000 0.000 0.240 29 D C 0.040 176.602 176.300 0.437 0.000 1.001 29 D CA -0.528 53.627 54.000 0.257 0.000 0.888 29 D CB 1.353 42.284 40.800 0.218 0.000 1.310 29 D HN 0.333 nan 8.370 nan 0.000 0.474 30 E N 1.832 122.386 120.200 0.590 0.000 2.265 30 E HA 0.073 4.423 4.350 -0.000 0.000 0.272 30 E C 0.661 177.407 176.600 0.244 0.000 1.067 30 E CA -0.180 56.444 56.400 0.374 0.000 0.900 30 E CB 0.585 30.453 29.700 0.280 0.000 1.017 30 E HN 0.389 nan 8.360 nan 0.000 0.431 31 L N 5.207 126.520 121.223 0.149 0.000 2.049 31 L HA 0.081 4.420 4.340 -0.000 0.000 0.203 31 L C 0.422 177.325 176.870 0.054 0.000 1.074 31 L CA 0.709 55.672 54.840 0.205 0.000 0.749 31 L CB -0.048 42.115 42.059 0.174 0.000 0.907 31 L HN 0.590 nan 8.230 nan 0.000 0.439 32 F N -2.493 117.342 119.950 -0.190 0.000 2.926 32 F HA 0.470 4.997 4.527 -0.000 0.000 0.321 32 F C -1.457 174.224 175.800 -0.199 0.000 1.168 32 F CA -1.998 55.767 58.000 -0.393 0.000 0.890 32 F CB 0.788 39.132 39.000 -1.093 0.000 1.357 32 F HN -0.046 nan 8.300 nan 0.000 0.468 33 Y N -0.431 120.010 120.300 0.235 0.000 2.524 33 Y HA 0.808 5.358 4.550 -0.000 0.000 0.347 33 Y C -1.976 174.074 175.900 0.251 0.000 1.005 33 Y CA -2.040 56.177 58.100 0.194 0.000 1.025 33 Y CB 1.283 39.770 38.460 0.045 0.000 1.275 33 Y HN 0.595 nan 8.280 nan 0.000 0.460 34 V N 3.594 123.758 119.914 0.416 0.000 2.406 34 V HA 0.113 4.233 4.120 -0.000 0.000 0.272 34 V C -0.131 176.138 176.094 0.292 0.000 1.043 34 V CA -0.519 61.910 62.300 0.215 0.000 0.915 34 V CB 1.036 33.022 31.823 0.272 0.000 0.988 34 V HN 0.864 nan 8.190 nan 0.000 0.466 35 D N 4.632 125.132 120.400 0.167 0.000 2.342 35 D HA 0.092 4.732 4.640 -0.000 0.000 0.260 35 D C 0.999 177.384 176.300 0.141 0.000 1.278 35 D CA 0.017 54.161 54.000 0.240 0.000 0.910 35 D CB 1.164 42.064 40.800 0.167 0.000 1.079 35 D HN 0.492 nan 8.370 nan 0.000 0.496 36 L N 2.917 124.228 121.223 0.147 0.000 2.465 36 L HA -0.080 4.259 4.340 -0.000 0.000 0.224 36 L C 1.558 178.470 176.870 0.070 0.000 1.145 36 L CA 0.540 55.440 54.840 0.101 0.000 0.834 36 L CB -0.014 42.114 42.059 0.115 0.000 0.944 36 L HN 0.333 nan 8.230 nan 0.000 0.451 37 D N 0.067 120.509 120.400 0.069 0.000 2.338 37 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 37 D C 1.920 178.243 176.300 0.039 0.000 0.967 37 D CA 0.767 54.797 54.000 0.049 0.000 0.896 37 D CB 0.223 41.051 40.800 0.048 0.000 1.028 37 D HN 0.265 nan 8.370 nan 0.000 0.493 38 K N 0.778 121.205 120.400 0.046 0.000 2.365 38 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 38 K C 0.199 176.808 176.600 0.014 0.000 1.042 38 K CA 0.166 56.471 56.287 0.030 0.000 0.987 38 K CB 0.395 32.917 32.500 0.036 0.000 0.779 38 K HN -0.059 nan 8.250 nan 0.000 0.484 39 K N 1.355 121.766 120.400 0.017 0.000 3.162 39 K HA -0.202 4.118 4.320 -0.000 0.000 0.268 39 K C -0.757 175.828 176.600 -0.024 0.000 1.062 39 K CA 0.581 56.865 56.287 -0.004 0.000 0.769 39 K CB -1.387 31.105 32.500 -0.014 0.000 1.274 39 K HN 0.379 nan 8.250 nan 0.000 0.478 40 E N 0.246 120.431 120.200 -0.025 0.000 2.293 40 E HA 0.253 4.603 4.350 -0.000 0.000 0.270 40 E C -0.990 175.534 176.600 -0.127 0.000 0.879 40 E CA -0.612 55.752 56.400 -0.059 0.000 0.756 40 E CB 1.559 31.237 29.700 -0.036 0.000 1.208 40 E HN 0.088 nan 8.360 nan 0.000 0.428 41 T N 4.297 118.738 114.554 -0.188 0.000 2.761 41 T HA 0.269 4.619 4.350 -0.000 0.000 0.296 41 T C -0.008 174.458 174.700 -0.391 0.000 0.934 41 T CA -0.344 61.508 62.100 -0.414 0.000 1.091 41 T CB 0.060 68.592 68.868 -0.560 0.000 0.896 41 T HN 0.259 nan 8.240 nan 0.000 0.515 42 I N 3.883 124.115 120.570 -0.564 0.000 2.347 42 I HA 0.236 4.406 4.170 -0.000 0.000 0.283 42 I C -0.446 175.471 176.117 -0.333 0.000 1.058 42 I CA -1.418 59.605 61.300 -0.462 0.000 1.202 42 I CB 0.042 37.543 38.000 -0.832 0.000 1.386 42 I HN 0.685 nan 8.210 nan 0.000 0.475 43 W N 5.906 127.165 121.300 -0.068 0.000 2.304 43 W HA 0.226 4.886 4.660 -0.000 0.000 0.313 43 W C 1.703 178.244 176.519 0.037 0.000 1.323 43 W CA -0.418 56.964 57.345 0.062 0.000 1.223 43 W CB 0.776 30.278 29.460 0.070 0.000 1.237 43 W HN 0.507 nan 8.180 nan 0.000 0.535 44 M N 2.476 122.225 119.600 0.249 0.000 2.213 44 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 44 M C 0.208 176.535 176.300 0.045 0.000 1.062 44 M CA 1.692 57.082 55.300 0.151 0.000 1.105 44 M CB 0.020 32.721 32.600 0.168 0.000 1.385 44 M HN 0.282 nan 8.290 nan 0.000 0.417 45 L N 0.634 121.872 121.223 0.025 0.000 2.301 45 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 45 L C -1.936 174.933 176.870 -0.003 0.000 1.022 45 L CA -1.828 52.927 54.840 -0.141 0.000 0.854 45 L CB 0.759 42.461 42.059 -0.595 0.000 1.226 45 L HN -0.039 nan 8.230 nan 0.000 0.429 46 P HA -0.257 nan 4.420 nan 0.000 0.216 46 P C 1.410 178.714 177.300 0.006 0.000 1.157 46 P CA 1.324 64.441 63.100 0.028 0.000 0.880 46 P CB 0.157 31.859 31.700 0.004 0.000 0.791 47 E N -0.744 119.472 120.200 0.027 0.000 2.108 47 E HA -0.257 4.093 4.350 -0.000 0.000 0.203 47 E C 1.892 178.564 176.600 0.120 0.000 1.022 47 E CA 1.523 57.965 56.400 0.069 0.000 0.823 47 E CB -1.602 28.167 29.700 0.116 0.000 0.744 47 E HN 0.188 nan 8.360 nan 0.000 0.456 48 F N 2.036 121.899 119.950 -0.146 0.000 2.120 48 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 48 F C 2.865 178.318 175.800 -0.579 0.000 1.095 48 F CA 0.820 58.656 58.000 -0.273 0.000 1.249 48 F CB -1.254 37.652 39.000 -0.157 0.000 0.995 48 F HN 0.145 nan 8.300 nan 0.000 0.480 49 A N -0.573 121.936 122.820 -0.519 0.000 2.076 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 49 A C 2.081 179.418 177.584 -0.413 0.000 1.160 49 A CA 1.239 52.779 52.037 -0.827 0.000 0.653 49 A CB -0.511 18.129 19.000 -0.600 0.000 0.801 49 A HN 0.364 nan 8.150 nan 0.000 0.455 50 Q N -1.141 118.512 119.800 -0.245 0.000 2.297 50 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 50 Q C 1.349 177.248 176.000 -0.168 0.000 0.962 50 Q CA 0.936 56.644 55.803 -0.159 0.000 0.879 50 Q CB -0.173 28.508 28.738 -0.096 0.000 0.947 50 Q HN 0.614 nan 8.270 nan 0.000 0.462 51 L N -0.587 120.503 121.223 -0.221 0.000 2.537 51 L HA 0.137 4.477 4.340 -0.000 0.000 0.224 51 L C 0.912 177.653 176.870 -0.215 0.000 1.065 51 L CA 0.527 55.245 54.840 -0.203 0.000 0.860 51 L CB 0.243 42.170 42.059 -0.220 0.000 1.086 51 L HN 0.090 nan 8.230 nan 0.000 0.482 52 R N -1.025 119.289 120.500 -0.310 0.000 2.905 52 R HA 0.860 5.200 4.340 -0.000 0.000 0.260 52 R C -0.833 175.324 176.300 -0.238 0.000 1.086 52 R CA -0.388 55.583 56.100 -0.215 0.000 0.978 52 R CB 1.838 32.041 30.300 -0.161 0.000 1.215 52 R HN -0.051 nan 8.270 nan 0.000 0.480 53 S N -0.314 115.420 115.700 0.057 0.000 2.643 53 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 53 S C -1.419 173.436 174.600 0.426 0.000 1.166 53 S CA -0.881 57.455 58.200 0.226 0.000 0.815 53 S CB 1.828 65.069 63.200 0.067 0.000 1.139 53 S HN 0.629 nan 8.310 nan 0.000 0.472 54 F N 1.371 121.401 119.950 0.133 0.000 2.604 54 F HA 0.447 4.974 4.527 -0.000 0.000 0.316 54 F C -1.361 174.367 175.800 -0.119 0.000 1.136 54 F CA -0.556 57.425 58.000 -0.032 0.000 0.989 54 F CB 1.653 40.474 39.000 -0.298 0.000 1.258 54 F HN 0.792 nan 8.300 nan 0.000 0.451 55 D N 7.891 127.833 120.400 -0.764 0.000 2.346 55 D HA 0.219 4.859 4.640 -0.000 0.000 0.260 55 D C -1.801 174.085 176.300 -0.689 0.000 1.252 55 D CA -1.950 51.704 54.000 -0.578 0.000 0.895 55 D CB 1.756 42.285 40.800 -0.452 0.000 1.097 55 D HN 0.292 nan 8.370 nan 0.000 0.489 56 P HA -0.185 nan 4.420 nan 0.000 0.218 56 P C 1.124 178.322 177.300 -0.171 0.000 1.146 56 P CA 0.951 63.952 63.100 -0.166 0.000 0.820 56 P CB 0.329 31.963 31.700 -0.111 0.000 0.778 57 Q N -0.349 119.323 119.800 -0.214 0.000 2.226 57 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 57 Q C 2.229 178.123 176.000 -0.176 0.000 0.975 57 Q CA 1.925 57.629 55.803 -0.165 0.000 0.866 57 Q CB -1.501 27.150 28.738 -0.144 0.000 0.915 57 Q HN 0.249 nan 8.270 nan 0.000 0.440 58 G N -0.978 107.665 108.800 -0.263 0.000 2.422 58 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 58 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 58 G C 1.339 176.149 174.900 -0.149 0.000 1.146 58 G CA 0.686 45.719 45.100 -0.112 0.000 0.769 58 G HN 0.524 nan 8.290 nan 0.000 0.547 59 G N 0.836 109.455 108.800 -0.302 0.000 2.402 59 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 59 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 59 G C 1.803 176.412 174.900 -0.484 0.000 1.162 59 G CA 0.657 45.126 45.100 -1.052 0.000 0.777 59 G HN 0.417 nan 8.290 nan 0.000 0.539 60 L N 0.069 121.166 121.223 -0.210 0.000 2.046 60 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 60 L C 2.908 179.726 176.870 -0.086 0.000 1.077 60 L CA 1.523 56.304 54.840 -0.097 0.000 0.747 60 L CB -0.459 41.562 42.059 -0.063 0.000 0.896 60 L HN 0.263 nan 8.230 nan 0.000 0.432 61 Q N 0.622 120.365 119.800 -0.096 0.000 2.050 61 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 61 Q C 1.904 177.879 176.000 -0.041 0.000 0.980 61 Q CA 1.842 57.609 55.803 -0.059 0.000 0.840 61 Q CB -0.188 28.524 28.738 -0.044 0.000 0.898 61 Q HN 0.407 nan 8.270 nan 0.000 0.424 62 N N -0.415 118.257 118.700 -0.046 0.000 2.409 62 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 62 N C 1.338 176.883 175.510 0.058 0.000 1.032 62 N CA 0.651 53.727 53.050 0.043 0.000 0.898 62 N CB 0.114 38.706 38.487 0.175 0.000 0.971 62 N HN 0.294 nan 8.380 nan 0.000 0.441 63 I N 1.509 122.088 120.570 0.014 0.000 2.493 63 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 63 I C 2.284 178.340 176.117 -0.102 0.000 1.160 63 I CA 0.469 61.805 61.300 0.060 0.000 1.445 63 I CB -1.046 37.022 38.000 0.112 0.000 1.086 63 I HN -0.019 nan 8.210 nan 0.000 0.433 64 A N 0.159 122.925 122.820 -0.091 0.000 1.898 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 64 A C 2.349 179.855 177.584 -0.130 0.000 1.181 64 A CA 2.117 54.074 52.037 -0.133 0.000 0.620 64 A CB -0.983 17.973 19.000 -0.073 0.000 0.819 64 A HN 0.359 nan 8.150 nan 0.000 0.442 65 T N -0.152 114.368 114.554 -0.057 0.000 2.881 65 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 65 T C 1.845 176.546 174.700 0.001 0.000 1.068 65 T CA 1.309 63.414 62.100 0.007 0.000 1.131 65 T CB -0.424 68.464 68.868 0.033 0.000 0.871 65 T HN 0.591 nan 8.240 nan 0.000 0.479 66 G N 1.233 109.982 108.800 -0.084 0.000 2.408 66 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 66 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 66 G C 1.471 176.182 174.900 -0.316 0.000 1.150 66 G CA 0.764 45.804 45.100 -0.099 0.000 0.776 66 G HN 0.448 nan 8.290 nan 0.000 0.542 67 K N -0.258 119.703 120.400 -0.732 0.000 2.097 67 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 67 K C 2.159 178.646 176.600 -0.188 0.000 1.050 67 K CA 1.479 57.300 56.287 -0.777 0.000 0.938 67 K CB -0.247 31.812 32.500 -0.735 0.000 0.718 67 K HN 0.477 nan 8.250 nan 0.000 0.442 68 H N 0.830 119.791 119.070 -0.182 0.000 2.276 68 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 68 H C 1.834 177.138 175.328 -0.040 0.000 1.073 68 H CA 2.170 58.170 56.048 -0.080 0.000 1.311 68 H CB -0.123 29.601 29.762 -0.065 0.000 1.379 68 H HN 0.226 nan 8.280 nan 0.000 0.494 69 N N 0.651 119.292 118.700 -0.098 0.000 2.104 69 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 69 N C 0.640 176.091 175.510 -0.098 0.000 1.024 69 N CA 0.700 53.680 53.050 -0.116 0.000 0.853 69 N CB -0.613 37.884 38.487 0.017 0.000 1.008 69 N HN 0.304 nan 8.380 nan 0.000 0.424 70 L N -0.170 121.033 121.223 -0.032 0.000 2.467 70 L HA 0.333 4.673 4.340 -0.000 0.000 0.270 70 L C 1.412 178.267 176.870 -0.025 0.000 1.205 70 L CA 1.108 55.962 54.840 0.024 0.000 0.828 70 L CB 0.539 42.683 42.059 0.143 0.000 1.101 70 L HN 0.490 nan 8.230 nan 0.000 0.479 71 G N 2.297 111.091 108.800 -0.010 0.000 3.586 71 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.212 71 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.212 71 G C 0.817 175.679 174.900 -0.064 0.000 1.411 71 G CA 0.265 45.348 45.100 -0.029 0.000 0.898 71 G HN 0.708 nan 8.290 nan 0.000 0.575 72 V N 1.954 121.789 119.914 -0.131 0.000 2.287 72 V HA -0.083 4.036 4.120 -0.000 0.000 0.248 72 V C 2.819 178.873 176.094 -0.067 0.000 1.053 72 V CA 2.206 64.426 62.300 -0.132 0.000 1.027 72 V CB -0.433 31.258 31.823 -0.220 0.000 0.646 72 V HN 0.449 nan 8.190 nan 0.000 0.447 73 L N -0.253 120.939 121.223 -0.052 0.000 2.240 73 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 73 L C 2.459 179.327 176.870 -0.004 0.000 1.106 73 L CA 1.904 56.732 54.840 -0.019 0.000 0.793 73 L CB -1.563 40.493 42.059 -0.005 0.000 0.927 73 L HN 0.425 nan 8.230 nan 0.000 0.446 74 T N -0.945 113.607 114.554 -0.004 0.000 2.951 74 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 74 T C 1.930 176.629 174.700 -0.001 0.000 1.073 74 T CA 0.912 63.016 62.100 0.006 0.000 1.134 74 T CB 0.222 69.096 68.868 0.010 0.000 0.884 74 T HN 0.247 nan 8.240 nan 0.000 0.479 75 K N 1.029 121.423 120.400 -0.010 0.000 2.098 75 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 75 K C 2.540 179.136 176.600 -0.007 0.000 1.051 75 K CA 0.508 56.789 56.287 -0.010 0.000 0.957 75 K CB 0.016 32.505 32.500 -0.018 0.000 0.738 75 K HN 0.088 nan 8.250 nan 0.000 0.447 76 R N 0.720 121.215 120.500 -0.009 0.000 2.066 76 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 76 R C 2.111 178.411 176.300 0.001 0.000 1.131 76 R CA 1.912 58.009 56.100 -0.005 0.000 0.955 76 R CB -0.324 29.972 30.300 -0.007 0.000 0.851 76 R HN 0.264 nan 8.270 nan 0.000 0.432 77 S N 0.741 116.444 115.700 0.005 0.000 2.584 77 S HA -0.077 4.393 4.470 -0.000 0.000 0.240 77 S C 0.244 174.850 174.600 0.010 0.000 0.975 77 S CA 0.809 59.015 58.200 0.010 0.000 0.949 77 S CB -0.363 62.848 63.200 0.018 0.000 0.761 77 S HN 0.511 nan 8.310 nan 0.000 0.536 78 N N 0.648 119.351 118.700 0.006 0.000 2.780 78 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 78 N C 0.040 175.553 175.510 0.005 0.000 1.102 78 N CA 0.976 54.029 53.050 0.004 0.000 0.697 78 N CB -2.016 36.474 38.487 0.005 0.000 1.028 78 N HN 0.689 nan 8.380 nan 0.000 0.554 79 S N -1.679 114.024 115.700 0.006 0.000 3.682 79 S HA -0.203 4.266 4.470 -0.000 0.000 0.354 79 S C -0.026 174.580 174.600 0.011 0.000 1.034 79 S CA 1.223 59.427 58.200 0.006 0.000 1.084 79 S CB -1.385 61.815 63.200 0.000 0.000 0.903 79 S HN 0.433 nan 8.310 nan 0.000 0.470 80 T N 4.527 119.093 114.554 0.019 0.000 2.752 80 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 80 T C -1.233 173.491 174.700 0.040 0.000 0.923 80 T CA -0.411 61.706 62.100 0.028 0.000 1.112 80 T CB 0.864 69.753 68.868 0.034 0.000 0.884 80 T HN 0.512 nan 8.240 nan 0.000 0.525 81 P HA 0.471 nan 4.420 nan 0.000 0.276 81 P C -0.753 176.600 177.300 0.089 0.000 1.252 81 P CA -0.713 62.412 63.100 0.042 0.000 0.802 81 P CB 0.719 32.428 31.700 0.014 0.000 1.035 82 A N 1.228 124.116 122.820 0.112 0.000 2.340 82 A HA 0.450 4.770 4.320 -0.000 0.000 0.268 82 A C 0.270 177.997 177.584 0.238 0.000 1.100 82 A CA -0.183 51.991 52.037 0.229 0.000 0.803 82 A CB -0.356 18.749 19.000 0.175 0.000 1.043 82 A HN 0.526 nan 8.150 nan 0.000 0.488 83 T N 2.933 117.691 114.554 0.340 0.000 2.771 83 T HA 0.229 4.579 4.350 -0.000 0.000 0.291 83 T C 0.036 174.955 174.700 0.364 0.000 0.954 83 T CA -0.401 61.856 62.100 0.261 0.000 1.045 83 T CB 0.168 69.141 68.868 0.175 0.000 0.917 83 T HN 0.606 nan 8.240 nan 0.000 0.484 84 N N 3.958 122.824 118.700 0.277 0.000 2.452 84 N HA 0.095 4.835 4.740 -0.000 0.000 0.266 84 N C 0.307 175.995 175.510 0.297 0.000 1.209 84 N CA 0.182 53.426 53.050 0.322 0.000 0.929 84 N CB 0.422 39.069 38.487 0.267 0.000 1.063 84 N HN 0.516 nan 8.380 nan 0.000 0.472 85 E N 0.407 120.812 120.200 0.341 0.000 2.239 85 E HA 0.600 4.950 4.350 -0.000 0.000 0.261 85 E C -0.567 176.100 176.600 0.113 0.000 1.016 85 E CA -0.903 55.613 56.400 0.194 0.000 0.882 85 E CB 1.402 31.207 29.700 0.175 0.000 1.190 85 E HN 0.508 nan 8.360 nan 0.000 0.415 86 A N 2.202 125.047 122.820 0.041 0.000 2.273 86 A HA 0.559 4.879 4.320 -0.000 0.000 0.315 86 A C -2.363 175.174 177.584 -0.079 0.000 1.256 86 A CA -1.519 50.516 52.037 -0.003 0.000 0.851 86 A CB 0.419 19.437 19.000 0.030 0.000 1.172 86 A HN 0.221 nan 8.150 nan 0.000 0.508 87 P HA 0.210 nan 4.420 nan 0.000 0.270 87 P C -0.540 176.702 177.300 -0.098 0.000 1.223 87 P CA 0.018 63.012 63.100 -0.176 0.000 0.785 87 P CB 0.472 32.022 31.700 -0.250 0.000 0.923 88 Q N 0.448 120.190 119.800 -0.097 0.000 2.356 88 Q HA 0.714 5.054 4.340 -0.000 0.000 0.270 88 Q C -1.502 174.451 176.000 -0.078 0.000 1.058 88 Q CA -0.829 54.940 55.803 -0.055 0.000 0.802 88 Q CB 2.030 30.756 28.738 -0.019 0.000 1.303 88 Q HN 0.508 nan 8.270 nan 0.000 0.444 89 A N 1.896 124.696 122.820 -0.033 0.000 2.401 89 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 89 A C -1.011 176.622 177.584 0.082 0.000 1.075 89 A CA -0.446 51.575 52.037 -0.025 0.000 0.746 89 A CB 2.071 21.021 19.000 -0.083 0.000 1.277 89 A HN 0.594 nan 8.150 nan 0.000 0.425 90 T N 0.880 115.539 114.554 0.175 0.000 2.886 90 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 90 T C -1.025 173.847 174.700 0.286 0.000 1.012 90 T CA -0.359 61.904 62.100 0.271 0.000 0.982 90 T CB 1.528 70.624 68.868 0.380 0.000 1.018 90 T HN 0.585 nan 8.240 nan 0.000 0.451 91 V N 4.528 124.605 119.914 0.271 0.000 2.540 91 V HA 0.849 4.969 4.120 -0.000 0.000 0.302 91 V C -1.035 175.175 176.094 0.192 0.000 1.035 91 V CA -0.878 61.502 62.300 0.133 0.000 0.873 91 V CB 0.959 32.843 31.823 0.100 0.000 0.992 91 V HN 0.899 nan 8.190 nan 0.000 0.428 92 F N 4.124 123.989 119.950 -0.142 0.000 2.665 92 F HA 0.852 5.379 4.527 -0.000 0.000 0.308 92 F C -3.164 172.482 175.800 -0.256 0.000 1.112 92 F CA -2.617 55.292 58.000 -0.151 0.000 0.972 92 F CB 1.626 40.625 39.000 -0.003 0.000 1.295 92 F HN 0.304 nan 8.300 nan 0.000 0.440 93 P HA 0.184 nan 4.420 nan 0.000 0.278 93 P C -0.194 177.141 177.300 0.058 0.000 1.238 93 P CA -0.350 62.661 63.100 -0.148 0.000 0.794 93 P CB 2.432 34.128 31.700 -0.008 0.000 0.955 94 K N 1.560 121.966 120.400 0.010 0.000 2.026 94 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 94 K C 0.444 177.095 176.600 0.086 0.000 1.048 94 K CA 1.252 57.589 56.287 0.083 0.000 0.929 94 K CB 0.009 32.537 32.500 0.046 0.000 0.713 94 K HN 0.444 nan 8.250 nan 0.000 0.439 95 S N 0.701 116.430 115.700 0.048 0.000 2.648 95 S HA 0.438 4.908 4.470 -0.000 0.000 0.305 95 S C -2.707 171.932 174.600 0.064 0.000 1.094 95 S CA -1.480 56.745 58.200 0.042 0.000 0.983 95 S CB 1.857 65.059 63.200 0.003 0.000 1.101 95 S HN 0.017 nan 8.310 nan 0.000 0.514 96 P HA 0.131 nan 4.420 nan 0.000 0.268 96 P C -0.974 176.373 177.300 0.079 0.000 1.205 96 P CA -0.260 62.891 63.100 0.084 0.000 0.771 96 P CB 0.271 32.007 31.700 0.060 0.000 0.858 97 V N 5.302 125.295 119.914 0.132 0.000 2.479 97 V HA 0.074 4.194 4.120 -0.000 0.000 0.281 97 V C 0.453 176.590 176.094 0.072 0.000 1.031 97 V CA 0.531 62.910 62.300 0.132 0.000 1.038 97 V CB -0.422 31.563 31.823 0.269 0.000 0.981 97 V HN 0.350 nan 8.190 nan 0.000 0.478 98 L N 5.818 127.055 121.223 0.022 0.000 2.406 98 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 98 L C -0.694 176.173 176.870 -0.004 0.000 0.980 98 L CA -1.070 53.776 54.840 0.010 0.000 0.831 98 L CB 1.924 43.980 42.059 -0.006 0.000 1.253 98 L HN 0.389 nan 8.230 nan 0.000 0.406 99 L N 3.793 125.026 121.223 0.015 0.000 2.667 99 L HA 0.080 4.420 4.340 -0.000 0.000 0.278 99 L C 1.348 178.214 176.870 -0.006 0.000 1.217 99 L CA 1.715 56.565 54.840 0.016 0.000 0.935 99 L CB -0.184 41.890 42.059 0.025 0.000 1.193 99 L HN 0.937 nan 8.230 nan 0.000 0.493 100 G N 2.034 110.824 108.800 -0.018 0.000 2.179 100 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 100 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 100 G C 0.355 175.219 174.900 -0.060 0.000 0.977 100 G CA 0.313 45.395 45.100 -0.030 0.000 0.641 100 G HN 0.641 nan 8.290 nan 0.000 0.533 101 Q N 1.001 120.750 119.800 -0.084 0.000 2.278 101 Q HA 0.521 4.861 4.340 -0.000 0.000 0.257 101 Q C -2.516 173.378 176.000 -0.177 0.000 0.928 101 Q CA -2.191 53.551 55.803 -0.102 0.000 0.932 101 Q CB 1.461 30.153 28.738 -0.077 0.000 1.221 101 Q HN 0.147 nan 8.270 nan 0.000 0.434 102 P HA -0.024 nan 4.420 nan 0.000 0.262 102 P C -0.958 176.188 177.300 -0.257 0.000 1.182 102 P CA 0.416 63.391 63.100 -0.209 0.000 0.761 102 P CB 0.547 32.170 31.700 -0.129 0.000 0.795 103 N N 1.337 119.791 118.700 -0.411 0.000 3.343 103 N HA 0.521 5.261 4.740 -0.000 0.000 0.330 103 N C -1.300 174.066 175.510 -0.239 0.000 1.560 103 N CA -0.357 52.475 53.050 -0.364 0.000 0.752 103 N CB 1.818 39.988 38.487 -0.528 0.000 1.863 103 N HN 0.111 nan 8.380 nan 0.000 0.636 104 T N 0.783 115.308 114.554 -0.048 0.000 2.993 104 T HA 0.448 4.798 4.350 -0.000 0.000 0.312 104 T C -0.792 173.915 174.700 0.012 0.000 1.115 104 T CA -0.485 61.643 62.100 0.048 0.000 1.027 104 T CB 1.340 70.208 68.868 0.000 0.000 1.116 104 T HN 0.233 nan 8.240 nan 0.000 0.464 105 L N 3.517 124.555 121.223 -0.310 0.000 2.309 105 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 105 L C -0.843 175.705 176.870 -0.537 0.000 1.036 105 L CA -0.900 53.492 54.840 -0.746 0.000 0.806 105 L CB 1.020 42.177 42.059 -1.504 0.000 1.220 105 L HN 0.581 nan 8.230 nan 0.000 0.429 106 I N 3.025 123.281 120.570 -0.523 0.000 2.433 106 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 106 I C -0.626 175.262 176.117 -0.382 0.000 1.001 106 I CA -0.441 60.561 61.300 -0.496 0.000 1.119 106 I CB 2.057 39.544 38.000 -0.855 0.000 1.289 106 I HN 0.494 nan 8.210 nan 0.000 0.438 107 c N 7.347 125.866 118.600 -0.136 0.000 2.293 107 c HA 0.495 5.065 4.570 -0.000 0.000 0.323 107 c C -0.449 173.583 174.090 -0.096 0.000 1.240 107 c CA -0.672 55.553 56.329 -0.172 0.000 1.497 107 c CB -0.359 41.857 42.510 -0.490 0.000 2.171 107 c HN 0.640 nan 8.230 nan 0.000 0.465 108 F N 7.077 126.989 119.950 -0.064 0.000 2.391 108 F HA 0.669 5.196 4.527 -0.000 0.000 0.359 108 F C -0.568 175.244 175.800 0.020 0.000 1.122 108 F CA -0.457 57.567 58.000 0.040 0.000 1.120 108 F CB 0.980 40.110 39.000 0.217 0.000 1.142 108 F HN 0.351 nan 8.300 nan 0.000 0.483 109 V N 6.392 125.965 119.914 -0.568 0.000 2.384 109 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 109 V C -0.487 175.213 176.094 -0.657 0.000 1.020 109 V CA -0.557 61.443 62.300 -0.499 0.000 0.850 109 V CB 1.281 32.935 31.823 -0.283 0.000 0.987 109 V HN 0.721 nan 8.190 nan 0.000 0.436 110 D N 3.260 123.323 120.400 -0.561 0.000 2.414 110 D HA 0.332 4.972 4.640 -0.000 0.000 0.241 110 D C 0.298 176.533 176.300 -0.108 0.000 1.008 110 D CA -0.589 53.208 54.000 -0.338 0.000 1.001 110 D CB 1.384 42.029 40.800 -0.257 0.000 1.277 110 D HN 0.547 nan 8.370 nan 0.000 0.538 111 N N 0.338 119.035 118.700 -0.004 0.000 2.727 111 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 111 N C -1.201 174.318 175.510 0.016 0.000 1.040 111 N CA 0.409 53.470 53.050 0.018 0.000 0.712 111 N CB -1.403 37.076 38.487 -0.013 0.000 0.912 111 N HN 0.361 nan 8.380 nan 0.000 0.545 112 I N 0.761 121.394 120.570 0.104 0.000 2.315 112 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 112 I C -0.211 176.092 176.117 0.311 0.000 1.006 112 I CA -0.620 60.724 61.300 0.073 0.000 1.265 112 I CB 0.662 38.762 38.000 0.166 0.000 1.387 112 I HN 0.178 nan 8.210 nan 0.000 0.475 113 F N 9.342 129.317 119.950 0.041 0.000 2.651 113 F HA 0.391 4.918 4.527 -0.000 0.000 0.327 113 F C -2.696 173.280 175.800 0.295 0.000 1.133 113 F CA -1.319 56.791 58.000 0.183 0.000 1.076 113 F CB 1.913 41.010 39.000 0.162 0.000 1.315 113 F HN 0.207 nan 8.300 nan 0.000 0.499 114 P HA 0.224 nan 4.420 nan 0.000 0.274 114 P C -2.703 174.333 177.300 -0.440 0.000 1.256 114 P CA -1.408 61.191 63.100 -0.835 0.000 0.795 114 P CB 0.342 31.651 31.700 -0.652 0.000 1.038 115 P HA 0.083 nan 4.420 nan 0.000 0.235 115 P C -0.758 175.898 177.300 -1.073 0.000 1.765 115 P CA 0.305 62.632 63.100 -1.289 0.000 1.034 115 P CB -0.335 30.111 31.700 -2.089 0.000 1.984 116 V N 4.289 123.850 119.914 -0.587 0.000 2.612 116 V HA 0.542 4.662 4.120 -0.000 0.000 0.301 116 V C -0.087 175.790 176.094 -0.362 0.000 1.059 116 V CA -0.660 61.338 62.300 -0.504 0.000 0.886 116 V CB 2.605 33.881 31.823 -0.912 0.000 1.007 116 V HN 0.300 nan 8.190 nan 0.000 0.426 117 I N 3.659 124.143 120.570 -0.144 0.000 2.897 117 I HA 0.458 4.628 4.170 -0.000 0.000 0.299 117 I C -1.700 174.344 176.117 -0.121 0.000 1.527 117 I CA -0.366 60.871 61.300 -0.105 0.000 0.979 117 I CB 2.697 40.732 38.000 0.059 0.000 1.360 117 I HN 0.716 nan 8.210 nan 0.000 0.495 118 N N 6.391 125.015 118.700 -0.126 0.000 2.399 118 N HA 0.640 5.380 4.740 -0.000 0.000 0.280 118 N C -1.490 173.937 175.510 -0.139 0.000 1.008 118 N CA -0.561 52.416 53.050 -0.122 0.000 0.894 118 N CB 2.050 40.480 38.487 -0.094 0.000 1.273 118 N HN 0.288 nan 8.380 nan 0.000 0.486 119 I N 1.973 122.439 120.570 -0.174 0.000 2.418 119 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 119 I C -0.150 175.818 176.117 -0.249 0.000 1.008 119 I CA -0.513 60.642 61.300 -0.241 0.000 1.104 119 I CB 1.774 39.599 38.000 -0.291 0.000 1.264 119 I HN 0.503 nan 8.210 nan 0.000 0.438 120 T N 0.302 114.685 114.554 -0.286 0.000 2.883 120 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 120 T C -1.355 173.161 174.700 -0.306 0.000 1.117 120 T CA -0.830 61.146 62.100 -0.207 0.000 1.006 120 T CB 1.508 70.340 68.868 -0.060 0.000 1.191 120 T HN 0.381 nan 8.240 nan 0.000 0.508 121 W N 0.594 121.888 121.300 -0.010 0.000 2.551 121 W HA 0.728 5.388 4.660 -0.000 0.000 0.330 121 W C -0.734 175.811 176.519 0.043 0.000 1.063 121 W CA -1.041 56.313 57.345 0.015 0.000 1.222 121 W CB 1.526 30.994 29.460 0.013 0.000 1.349 121 W HN 0.491 nan 8.180 nan 0.000 0.536 122 L N 3.768 125.197 121.223 0.343 0.000 2.376 122 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 122 L C 0.033 177.003 176.870 0.166 0.000 0.987 122 L CA -1.085 53.876 54.840 0.201 0.000 0.828 122 L CB 1.646 43.780 42.059 0.124 0.000 1.249 122 L HN 0.360 nan 8.230 nan 0.000 0.409 123 R N 4.446 124.971 120.500 0.041 0.000 2.198 123 R HA 0.223 4.562 4.340 -0.000 0.000 0.339 123 R C -0.137 176.059 176.300 -0.172 0.000 1.020 123 R CA -0.177 55.773 56.100 -0.250 0.000 0.864 123 R CB 0.454 30.658 30.300 -0.161 0.000 1.105 123 R HN 0.756 nan 8.270 nan 0.000 0.463 124 N N 2.266 120.840 118.700 -0.210 0.000 2.714 124 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 124 N C -0.760 174.741 175.510 -0.015 0.000 1.117 124 N CA 1.478 54.478 53.050 -0.083 0.000 0.719 124 N CB -1.024 37.422 38.487 -0.068 0.000 1.081 124 N HN 0.763 nan 8.380 nan 0.000 0.557 125 S N -2.191 113.519 115.700 0.017 0.000 3.149 125 S HA -0.152 4.318 4.470 -0.000 0.000 0.276 125 S C -0.193 174.420 174.600 0.022 0.000 1.312 125 S CA 0.923 59.139 58.200 0.027 0.000 0.994 125 S CB -0.598 62.612 63.200 0.017 0.000 1.217 125 S HN 0.575 nan 8.310 nan 0.000 0.681 126 K N 1.156 121.571 120.400 0.025 0.000 2.513 126 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 126 K C -0.296 176.336 176.600 0.053 0.000 0.939 126 K CA -0.348 55.957 56.287 0.030 0.000 0.793 126 K CB 1.955 34.467 32.500 0.020 0.000 1.241 126 K HN 0.108 nan 8.250 nan 0.000 0.431 127 S N 1.865 117.599 115.700 0.058 0.000 2.544 127 S HA 0.088 4.558 4.470 -0.000 0.000 0.290 127 S C -0.207 174.450 174.600 0.095 0.000 1.276 127 S CA -0.377 57.871 58.200 0.081 0.000 1.075 127 S CB 0.116 63.352 63.200 0.060 0.000 0.849 127 S HN 0.300 nan 8.310 nan 0.000 0.494 128 V N 5.146 125.145 119.914 0.142 0.000 2.417 128 V HA 0.635 4.755 4.120 -0.000 0.000 0.291 128 V C 0.745 176.924 176.094 0.142 0.000 1.024 128 V CA -0.150 62.230 62.300 0.133 0.000 0.861 128 V CB 1.200 33.114 31.823 0.152 0.000 0.985 128 V HN 1.017 nan 8.190 nan 0.000 0.436 129 A N 2.837 125.718 122.820 0.102 0.000 2.382 129 A HA 0.282 4.602 4.320 -0.000 0.000 0.228 129 A C 0.605 178.239 177.584 0.083 0.000 1.217 129 A CA 0.044 52.139 52.037 0.096 0.000 0.923 129 A CB 0.124 19.167 19.000 0.072 0.000 0.979 129 A HN 0.691 nan 8.150 nan 0.000 0.515 130 D N -0.612 119.830 120.400 0.070 0.000 2.193 130 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 130 D C 0.926 177.254 176.300 0.046 0.000 1.034 130 D CA 1.086 55.120 54.000 0.057 0.000 0.902 130 D CB 1.406 42.234 40.800 0.047 0.000 1.182 130 D HN 0.491 nan 8.370 nan 0.000 0.436 131 G N 1.545 110.372 108.800 0.045 0.000 2.160 131 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 131 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 131 G C -0.055 174.864 174.900 0.032 0.000 1.022 131 G CA 0.193 45.309 45.100 0.027 0.000 0.741 131 G HN 0.426 nan 8.290 nan 0.000 0.508 132 V N 0.259 120.227 119.914 0.089 0.000 2.459 132 V HA 0.739 4.859 4.120 -0.000 0.000 0.295 132 V C -0.290 175.950 176.094 0.244 0.000 1.029 132 V CA -0.967 61.425 62.300 0.153 0.000 0.874 132 V CB 1.771 33.708 31.823 0.189 0.000 0.985 132 V HN 0.407 nan 8.190 nan 0.000 0.438 133 Y N 3.255 123.667 120.300 0.187 0.000 2.512 133 Y HA 0.679 5.228 4.550 -0.000 0.000 0.348 133 Y C -0.467 175.617 175.900 0.307 0.000 0.990 133 Y CA -0.796 57.422 58.100 0.196 0.000 1.033 133 Y CB 2.018 40.553 38.460 0.125 0.000 1.259 133 Y HN 0.698 nan 8.280 nan 0.000 0.461 134 E N 2.342 122.096 120.200 -0.744 0.000 2.317 134 E HA 0.424 4.774 4.350 -0.000 0.000 0.270 134 E C -1.111 175.032 176.600 -0.763 0.000 0.885 134 E CA -0.852 55.238 56.400 -0.516 0.000 0.760 134 E CB 1.836 31.321 29.700 -0.359 0.000 1.227 134 E HN 0.770 nan 8.360 nan 0.000 0.434 135 T N -0.131 114.234 114.554 -0.315 0.000 2.862 135 T HA 0.462 4.811 4.350 -0.000 0.000 0.276 135 T C 0.569 175.011 174.700 -0.430 0.000 0.974 135 T CA -0.651 61.340 62.100 -0.183 0.000 0.966 135 T CB 1.476 70.464 68.868 0.200 0.000 1.072 135 T HN 0.253 nan 8.240 nan 0.000 0.538 136 S N -0.366 115.038 115.700 -0.494 0.000 2.596 136 S HA 0.436 4.906 4.470 -0.000 0.000 0.262 136 S C -0.403 173.772 174.600 -0.707 0.000 1.218 136 S CA -0.522 57.325 58.200 -0.588 0.000 0.998 136 S CB -0.238 62.695 63.200 -0.445 0.000 1.060 136 S HN 0.563 nan 8.310 nan 0.000 0.552 137 F N 1.216 120.889 119.950 -0.462 0.000 2.404 137 F HA 0.410 4.937 4.527 -0.000 0.000 0.358 137 F C -0.235 175.412 175.800 -0.255 0.000 1.120 137 F CA -0.395 57.397 58.000 -0.346 0.000 1.144 137 F CB 0.128 38.843 39.000 -0.476 0.000 1.133 137 F HN 0.253 nan 8.300 nan 0.000 0.495 138 F N 2.822 122.791 119.950 0.031 0.000 2.384 138 F HA 0.416 4.943 4.527 -0.000 0.000 0.338 138 F C 0.264 176.142 175.800 0.129 0.000 1.103 138 F CA -1.079 56.860 58.000 -0.101 0.000 1.157 138 F CB 0.851 39.409 39.000 -0.737 0.000 1.167 138 F HN 0.210 nan 8.300 nan 0.000 0.529 139 V N 1.382 121.488 119.914 0.321 0.000 2.614 139 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 139 V C -0.136 176.037 176.094 0.133 0.000 1.049 139 V CA -0.779 61.586 62.300 0.109 0.000 1.038 139 V CB 0.560 32.433 31.823 0.084 0.000 0.980 139 V HN 0.668 nan 8.190 nan 0.000 0.481 140 N N 2.792 121.489 118.700 -0.006 0.000 2.459 140 N HA 0.418 5.158 4.740 -0.000 0.000 0.288 140 N C 0.835 176.287 175.510 -0.097 0.000 1.186 140 N CA -0.726 52.340 53.050 0.026 0.000 0.917 140 N CB 1.770 40.261 38.487 0.007 0.000 1.219 140 N HN 0.752 nan 8.380 nan 0.000 0.525 141 R N 0.285 120.703 120.500 -0.137 0.000 2.096 141 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 141 R C 0.257 176.189 176.300 -0.613 0.000 1.127 141 R CA 1.604 57.550 56.100 -0.256 0.000 0.968 141 R CB -0.011 30.181 30.300 -0.180 0.000 0.861 141 R HN 0.606 nan 8.270 nan 0.000 0.440 142 D N -1.545 118.550 120.400 -0.508 0.000 2.328 142 D HA -0.125 4.515 4.640 -0.000 0.000 0.226 142 D C -0.306 175.609 176.300 -0.643 0.000 1.066 142 D CA -0.001 53.625 54.000 -0.623 0.000 0.861 142 D CB -0.111 40.495 40.800 -0.323 0.000 0.912 142 D HN 0.294 nan 8.370 nan 0.000 0.521 143 Y N -0.901 119.266 120.300 -0.221 0.000 4.929 143 Y HA -0.292 4.258 4.550 -0.000 0.000 0.252 143 Y C 1.030 176.670 175.900 -0.434 0.000 0.950 143 Y CA 0.057 57.965 58.100 -0.320 0.000 1.935 143 Y CB -2.750 35.572 38.460 -0.231 0.000 1.440 143 Y HN 0.295 nan 8.280 nan 0.000 0.567 144 S N -0.559 115.001 115.700 -0.233 0.000 2.607 144 S HA 0.870 5.340 4.470 -0.000 0.000 0.272 144 S C -0.328 174.152 174.600 -0.199 0.000 1.166 144 S CA -0.376 57.800 58.200 -0.040 0.000 1.021 144 S CB 1.706 64.924 63.200 0.031 0.000 1.113 144 S HN 0.115 nan 8.310 nan 0.000 0.531 145 F N -0.324 119.754 119.950 0.212 0.000 2.643 145 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 145 F C 0.274 176.226 175.800 0.253 0.000 1.096 145 F CA -0.797 57.344 58.000 0.236 0.000 0.953 145 F CB 1.761 40.901 39.000 0.234 0.000 1.345 145 F HN 0.834 nan 8.300 nan 0.000 0.468 146 H N 0.324 119.640 119.070 0.411 0.000 2.855 146 H HA 0.775 5.331 4.556 -0.000 0.000 0.363 146 H C -1.687 173.791 175.328 0.250 0.000 1.185 146 H CA -1.080 55.069 56.048 0.167 0.000 1.174 146 H CB 2.734 32.526 29.762 0.051 0.000 1.857 146 H HN 0.681 nan 8.280 nan 0.000 0.565 147 K N 1.304 121.771 120.400 0.110 0.000 2.578 147 K HA 0.425 4.745 4.320 -0.000 0.000 0.269 147 K C -2.187 174.414 176.600 0.001 0.000 0.941 147 K CA -0.640 55.642 56.287 -0.010 0.000 0.847 147 K CB 2.246 34.516 32.500 -0.383 0.000 1.397 147 K HN 0.466 nan 8.250 nan 0.000 0.422 148 L N 1.167 122.422 121.223 0.052 0.000 2.370 148 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 148 L C -0.347 176.370 176.870 -0.254 0.000 1.002 148 L CA -0.604 54.194 54.840 -0.071 0.000 0.818 148 L CB 1.948 44.027 42.059 0.032 0.000 1.325 148 L HN 0.632 nan 8.230 nan 0.000 0.418 149 S N 0.256 115.738 115.700 -0.364 0.000 2.568 149 S HA 0.830 5.300 4.470 -0.000 0.000 0.293 149 S C -1.595 172.888 174.600 -0.194 0.000 1.089 149 S CA -0.356 57.740 58.200 -0.174 0.000 0.945 149 S CB 0.837 63.995 63.200 -0.070 0.000 1.077 149 S HN 0.352 nan 8.310 nan 0.000 0.485 150 Y N 1.608 122.111 120.300 0.338 0.000 2.512 150 Y HA 0.741 5.291 4.550 -0.000 0.000 0.348 150 Y C -0.684 175.128 175.900 -0.147 0.000 0.990 150 Y CA -1.037 57.148 58.100 0.141 0.000 1.033 150 Y CB 1.764 40.303 38.460 0.132 0.000 1.259 150 Y HN 0.543 nan 8.280 nan 0.000 0.461 151 L N 3.003 123.948 121.223 -0.464 0.000 2.441 151 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 151 L C -0.243 176.412 176.870 -0.358 0.000 0.973 151 L CA -0.439 53.968 54.840 -0.722 0.000 0.842 151 L CB 1.548 42.549 42.059 -1.764 0.000 1.239 151 L HN 0.758 nan 8.230 nan 0.000 0.406 152 T N 1.798 116.273 114.554 -0.131 0.000 2.913 152 T HA 0.724 5.074 4.350 -0.000 0.000 0.297 152 T C -0.283 174.485 174.700 0.113 0.000 1.029 152 T CA -0.171 61.926 62.100 -0.004 0.000 1.104 152 T CB 0.824 69.676 68.868 -0.026 0.000 0.964 152 T HN 0.709 nan 8.240 nan 0.000 0.532 153 F N 0.118 119.950 119.950 -0.197 0.000 2.770 153 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 153 F C -2.230 173.527 175.800 -0.071 0.000 1.154 153 F CA -2.104 55.818 58.000 -0.131 0.000 0.923 153 F CB 0.737 39.594 39.000 -0.239 0.000 1.301 153 F HN 0.460 nan 8.300 nan 0.000 0.449 154 I N 1.941 122.458 120.570 -0.089 0.000 2.378 154 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 154 I C -2.669 173.417 176.117 -0.051 0.000 0.992 154 I CA -2.478 58.707 61.300 -0.190 0.000 1.154 154 I CB 1.014 38.992 38.000 -0.037 0.000 1.315 154 I HN 0.362 nan 8.210 nan 0.000 0.448 155 P HA 0.244 nan 4.420 nan 0.000 0.271 155 P C -0.629 176.763 177.300 0.154 0.000 1.226 155 P CA 0.265 63.444 63.100 0.130 0.000 0.765 155 P CB 0.741 32.471 31.700 0.050 0.000 0.835 156 S N 1.467 117.306 115.700 0.231 0.000 2.595 156 S HA 0.237 4.707 4.470 -0.000 0.000 0.281 156 S C 0.467 175.145 174.600 0.129 0.000 1.117 156 S CA -0.661 57.627 58.200 0.147 0.000 0.873 156 S CB 1.552 64.833 63.200 0.135 0.000 1.108 156 S HN 0.390 nan 8.310 nan 0.000 0.477 157 D N 1.360 121.808 120.400 0.080 0.000 2.224 157 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 157 D C 0.674 177.004 176.300 0.050 0.000 0.965 157 D CA 0.965 54.999 54.000 0.056 0.000 0.852 157 D CB -0.011 40.811 40.800 0.038 0.000 0.947 157 D HN 0.681 nan 8.370 nan 0.000 0.494 158 D N 0.410 120.842 120.400 0.053 0.000 2.434 158 D HA 0.042 4.682 4.640 -0.000 0.000 0.232 158 D C -0.521 175.797 176.300 0.030 0.000 1.166 158 D CA -0.150 53.872 54.000 0.036 0.000 0.830 158 D CB -0.011 40.806 40.800 0.029 0.000 0.960 158 D HN -0.059 nan 8.370 nan 0.000 0.497 159 D N -0.005 120.426 120.400 0.053 0.000 2.787 159 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 159 D C -1.041 175.256 176.300 -0.005 0.000 1.150 159 D CA -0.477 53.524 54.000 0.002 0.000 0.864 159 D CB 1.956 42.799 40.800 0.071 0.000 1.481 159 D HN -0.073 nan 8.370 nan 0.000 0.509 160 I N 2.312 122.793 120.570 -0.147 0.000 2.603 160 I HA 0.471 4.641 4.170 -0.000 0.000 0.300 160 I C -1.080 174.882 176.117 -0.258 0.000 1.017 160 I CA -0.540 60.726 61.300 -0.057 0.000 1.098 160 I CB 1.213 39.270 38.000 0.095 0.000 1.279 160 I HN 0.328 nan 8.210 nan 0.000 0.437 161 Y N 2.262 122.604 120.300 0.070 0.000 2.576 161 Y HA 0.652 5.202 4.550 -0.000 0.000 0.346 161 Y C -0.660 175.322 175.900 0.136 0.000 1.018 161 Y CA -0.893 57.289 58.100 0.137 0.000 1.050 161 Y CB 1.897 40.458 38.460 0.168 0.000 1.280 161 Y HN 0.377 nan 8.280 nan 0.000 0.474 162 D N 0.238 120.864 120.400 0.376 0.000 2.859 162 D HA 0.246 4.886 4.640 -0.000 0.000 0.223 162 D C -1.666 174.713 176.300 0.131 0.000 1.218 162 D CA -0.299 53.852 54.000 0.253 0.000 0.850 162 D CB 2.767 43.695 40.800 0.213 0.000 1.656 162 D HN 0.569 nan 8.370 nan 0.000 0.484 163 c N 2.474 121.026 118.600 -0.080 0.000 2.298 163 c HA 0.511 5.081 4.570 -0.000 0.000 0.323 163 c C -0.154 173.772 174.090 -0.274 0.000 1.284 163 c CA -0.552 55.499 56.329 -0.464 0.000 1.577 163 c CB -0.215 41.899 42.510 -0.661 0.000 2.249 163 c HN 0.502 nan 8.230 nan 0.000 0.497 164 K N 5.382 125.615 120.400 -0.279 0.000 2.265 164 K HA 0.672 4.992 4.320 -0.000 0.000 0.267 164 K C -1.200 175.289 176.600 -0.186 0.000 0.994 164 K CA -0.402 55.787 56.287 -0.163 0.000 0.860 164 K CB 1.082 33.525 32.500 -0.095 0.000 1.099 164 K HN 0.651 nan 8.250 nan 0.000 0.448 165 V N 3.933 123.765 119.914 -0.137 0.000 2.459 165 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 165 V C -0.635 175.421 176.094 -0.062 0.000 1.029 165 V CA -0.805 61.421 62.300 -0.123 0.000 0.874 165 V CB 1.493 33.241 31.823 -0.125 0.000 0.985 165 V HN 0.816 nan 8.190 nan 0.000 0.438 166 E N 2.753 122.920 120.200 -0.054 0.000 2.191 166 E HA 0.644 4.994 4.350 -0.000 0.000 0.263 166 E C -1.285 175.309 176.600 -0.009 0.000 0.881 166 E CA -0.588 55.799 56.400 -0.022 0.000 0.757 166 E CB 2.080 31.757 29.700 -0.039 0.000 1.147 166 E HN 0.824 nan 8.360 nan 0.000 0.414 167 H N 1.279 120.290 119.070 -0.099 0.000 3.046 167 H HA 0.181 4.737 4.556 -0.000 0.000 0.363 167 H C -0.432 174.894 175.328 -0.002 0.000 1.203 167 H CA -0.716 55.232 56.048 -0.166 0.000 1.169 167 H CB 0.728 30.415 29.762 -0.124 0.000 1.851 167 H HN 0.533 nan 8.280 nan 0.000 0.546 168 W N 2.378 123.401 121.300 -0.462 0.000 2.632 168 W HA 0.070 4.730 4.660 -0.000 0.000 0.248 168 W C 1.459 177.968 176.519 -0.018 0.000 1.259 168 W CA 1.190 58.397 57.345 -0.230 0.000 1.288 168 W CB -0.846 28.436 29.460 -0.298 0.000 1.136 168 W HN 0.762 nan 8.180 nan 0.000 0.640 169 G N -0.408 108.653 108.800 0.434 0.000 3.088 169 G HA2 0.274 4.234 3.960 -0.000 0.000 0.217 169 G HA3 0.274 4.234 3.960 -0.000 0.000 0.217 169 G C 0.282 175.315 174.900 0.221 0.000 1.159 169 G CA -0.217 45.109 45.100 0.376 0.000 0.760 169 G HN -0.027 nan 8.290 nan 0.000 0.550 170 L N -0.179 121.163 121.223 0.197 0.000 2.334 170 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 170 L C 1.103 178.031 176.870 0.096 0.000 1.013 170 L CA -0.762 54.148 54.840 0.116 0.000 0.816 170 L CB 2.203 44.318 42.059 0.093 0.000 1.278 170 L HN -0.018 nan 8.230 nan 0.000 0.431 171 E N 0.881 121.121 120.200 0.067 0.000 2.250 171 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 171 E C -0.268 176.358 176.600 0.043 0.000 0.986 171 E CA 0.689 57.120 56.400 0.052 0.000 0.849 171 E CB 0.518 30.242 29.700 0.039 0.000 0.797 171 E HN 0.509 nan 8.360 nan 0.000 0.482 172 E N -0.312 119.912 120.200 0.040 0.000 2.304 172 E HA 0.362 4.712 4.350 -0.000 0.000 0.277 172 E C -2.693 173.923 176.600 0.027 0.000 0.898 172 E CA -2.689 53.729 56.400 0.029 0.000 0.764 172 E CB 1.503 31.216 29.700 0.021 0.000 1.216 172 E HN -0.170 nan 8.360 nan 0.000 0.419 173 P HA -0.067 nan 4.420 nan 0.000 0.263 173 P C -0.889 176.413 177.300 0.003 0.000 1.168 173 P CA 0.098 63.203 63.100 0.009 0.000 0.759 173 P CB 0.414 32.115 31.700 0.001 0.000 0.782 174 V N 5.462 125.372 119.914 -0.007 0.000 2.432 174 V HA 0.183 4.303 4.120 -0.000 0.000 0.275 174 V C 0.422 176.504 176.094 -0.019 0.000 1.043 174 V CA -0.219 62.075 62.300 -0.009 0.000 0.925 174 V CB 0.683 32.496 31.823 -0.016 0.000 0.985 174 V HN 0.348 nan 8.190 nan 0.000 0.466 175 L N 5.167 126.392 121.223 0.003 0.000 2.276 175 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 175 L C -0.136 176.763 176.870 0.050 0.000 1.024 175 L CA -0.753 54.097 54.840 0.017 0.000 0.826 175 L CB 1.502 43.585 42.059 0.039 0.000 1.211 175 L HN 0.484 nan 8.230 nan 0.000 0.422 176 K N 2.514 122.936 120.400 0.038 0.000 2.264 176 K HA 0.254 4.574 4.320 -0.000 0.000 0.277 176 K C -0.547 176.157 176.600 0.174 0.000 1.067 176 K CA -0.379 55.960 56.287 0.087 0.000 0.900 176 K CB 0.352 32.875 32.500 0.037 0.000 1.124 176 K HN 0.332 nan 8.250 nan 0.000 0.469 177 H N 2.407 121.550 119.070 0.121 0.000 2.511 177 H HA 0.512 5.068 4.556 -0.000 0.000 0.346 177 H C -1.454 174.042 175.328 0.282 0.000 1.128 177 H CA 0.108 56.258 56.048 0.171 0.000 1.342 177 H CB 0.591 30.413 29.762 0.100 0.000 1.470 177 H HN 0.684 nan 8.280 nan 0.000 0.546 178 W N 4.344 125.309 121.300 -0.559 0.000 3.479 178 W HA 0.331 4.991 4.660 -0.000 0.000 0.304 178 W C -1.882 174.443 176.519 -0.323 0.000 1.243 178 W CA -0.537 56.634 57.345 -0.290 0.000 1.202 178 W CB 1.200 30.622 29.460 -0.063 0.000 1.346 178 W HN 0.794 nan 8.180 nan 0.000 0.539 179 E N 4.738 124.171 120.200 -1.280 0.000 2.363 179 E HA 0.374 4.724 4.350 -0.000 0.000 0.281 179 E C -2.776 173.018 176.600 -1.343 0.000 0.953 179 E CA -2.155 53.644 56.400 -1.002 0.000 0.778 179 E CB 2.163 31.646 29.700 -0.362 0.000 1.220 179 E HN 0.125 nan 8.360 nan 0.000 0.431 180 P HA -0.072 nan 4.420 nan 0.000 0.258 180 P C -0.549 176.602 177.300 -0.250 0.000 1.187 180 P CA 0.557 63.440 63.100 -0.362 0.000 0.767 180 P CB 0.776 32.502 31.700 0.044 0.000 0.770 181 E N 0.000 120.076 120.200 -0.207 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 181 E CB 0.000 29.643 29.700 -0.096 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440