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 1log_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.720 174.700 0.033 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 E N 1.044 121.268 120.200 0.039 0.000 2.256 2 E HA 0.678 5.029 4.350 0.002 0.000 0.268 2 E C -1.149 175.490 176.600 0.066 0.000 0.877 2 E CA -0.649 55.788 56.400 0.061 0.000 0.757 2 E CB 2.060 31.811 29.700 0.086 0.000 1.183 2 E HN 0.463 nan 8.360 nan 0.000 0.418 3 T N 1.676 116.271 114.554 0.069 0.000 2.916 3 T HA 0.490 4.841 4.350 0.002 0.000 0.298 3 T C -1.163 173.584 174.700 0.078 0.000 1.031 3 T CA -0.431 61.710 62.100 0.068 0.000 0.993 3 T CB 1.687 70.586 68.868 0.052 0.000 1.045 3 T HN 0.313 nan 8.240 nan 0.000 0.454 4 T N 2.727 117.331 114.554 0.083 0.000 2.886 4 T HA 0.741 5.092 4.350 0.002 0.000 0.292 4 T C -1.043 173.695 174.700 0.063 0.000 1.012 4 T CA -0.685 61.477 62.100 0.104 0.000 0.982 4 T CB 1.502 70.453 68.868 0.138 0.000 1.018 4 T HN 0.556 nan 8.240 nan 0.000 0.451 5 S N 2.148 117.891 115.700 0.072 0.000 2.556 5 S HA 0.903 5.375 4.470 0.002 0.000 0.271 5 S C -1.359 173.287 174.600 0.078 0.000 1.135 5 S CA -1.041 57.143 58.200 -0.027 0.000 0.858 5 S CB 1.403 64.585 63.200 -0.030 0.000 1.114 5 S HN 0.790 nan 8.310 nan 0.000 0.468 6 F N -1.197 118.659 119.950 -0.157 0.000 2.741 6 F HA 0.862 5.390 4.527 0.002 0.000 0.311 6 F C -0.952 174.780 175.800 -0.113 0.000 1.149 6 F CA -0.905 57.009 58.000 -0.143 0.000 0.930 6 F CB 1.096 39.939 39.000 -0.261 0.000 1.312 6 F HN 0.617 nan 8.300 nan 0.000 0.450 7 S N 1.336 117.104 115.700 0.112 0.000 2.575 7 S HA 0.822 5.293 4.470 0.002 0.000 0.278 7 S C -1.449 173.189 174.600 0.063 0.000 1.139 7 S CA -0.639 57.576 58.200 0.026 0.000 0.954 7 S CB 1.468 64.647 63.200 -0.034 0.000 1.054 7 S HN 0.806 nan 8.310 nan 0.000 0.483 8 I N 2.959 123.526 120.570 -0.004 0.000 2.420 8 I HA 0.284 4.455 4.170 0.002 0.000 0.282 8 I C 0.720 176.680 176.117 -0.262 0.000 1.019 8 I CA -0.588 60.592 61.300 -0.199 0.000 1.130 8 I CB 1.864 39.621 38.000 -0.406 0.000 1.262 8 I HN 0.745 nan 8.210 nan 0.000 0.454 9 T N 4.327 118.782 114.554 -0.165 0.000 2.985 9 T HA 0.096 4.447 4.350 0.002 0.000 0.266 9 T C 0.441 175.085 174.700 -0.093 0.000 1.076 9 T CA 1.123 63.166 62.100 -0.094 0.000 1.135 9 T CB -0.001 68.842 68.868 -0.042 0.000 0.890 9 T HN 0.458 nan 8.240 nan 0.000 0.480 10 K N 0.441 120.748 120.400 -0.156 0.000 2.550 10 K HA 0.380 4.701 4.320 0.002 0.000 0.252 10 K C -1.812 174.738 176.600 -0.084 0.000 0.943 10 K CA -0.599 55.678 56.287 -0.017 0.000 0.806 10 K CB 1.755 34.277 32.500 0.037 0.000 1.289 10 K HN -0.037 nan 8.250 nan 0.000 0.435 11 F N 1.199 121.192 119.950 0.073 0.000 2.420 11 F HA 0.365 4.894 4.527 0.002 0.000 0.352 11 F C 1.314 177.154 175.800 0.066 0.000 1.108 11 F CA -0.062 57.988 58.000 0.085 0.000 1.162 11 F CB 1.195 40.254 39.000 0.099 0.000 1.118 11 F HN 0.616 nan 8.300 nan 0.000 0.510 12 G N 3.019 111.941 108.800 0.203 0.000 2.535 12 G HA2 0.344 4.306 3.960 0.002 0.000 0.303 12 G HA3 0.344 4.306 3.960 0.002 0.000 0.303 12 G C -1.721 173.264 174.900 0.140 0.000 1.237 12 G CA -1.223 43.959 45.100 0.136 0.000 0.986 12 G HN 0.431 nan 8.290 nan 0.000 0.494 13 P HA -0.040 nan 4.420 nan 0.000 0.222 13 P C -0.082 177.264 177.300 0.077 0.000 1.147 13 P CA 1.173 64.318 63.100 0.074 0.000 0.790 13 P CB 0.486 32.219 31.700 0.055 0.000 0.780 14 D N -0.051 120.407 120.400 0.096 0.000 2.400 14 D HA 0.157 4.798 4.640 0.002 0.000 0.272 14 D C -0.682 175.704 176.300 0.144 0.000 1.220 14 D CA -0.419 53.644 54.000 0.105 0.000 0.897 14 D CB 0.053 40.895 40.800 0.070 0.000 1.134 14 D HN -0.292 nan 8.370 nan 0.000 0.507 15 Q N 1.943 121.883 119.800 0.234 0.000 2.681 15 Q HA 0.199 4.540 4.340 0.002 0.000 0.222 15 Q C 0.802 176.917 176.000 0.192 0.000 1.258 15 Q CA 0.077 56.025 55.803 0.242 0.000 1.014 15 Q CB 0.550 29.525 28.738 0.395 0.000 1.384 15 Q HN 0.426 nan 8.270 nan 0.000 0.570 16 Q N 0.674 120.536 119.800 0.103 0.000 2.437 16 Q HA -0.102 4.239 4.340 0.002 0.000 0.210 16 Q C 0.423 176.397 176.000 -0.045 0.000 0.972 16 Q CA 0.929 56.759 55.803 0.045 0.000 0.903 16 Q CB 0.271 29.022 28.738 0.021 0.000 0.967 16 Q HN 0.601 nan 8.270 nan 0.000 0.486 17 N N -0.204 118.452 118.700 -0.073 0.000 2.322 17 N HA 0.059 4.800 4.740 0.002 0.000 0.216 17 N C -0.579 174.748 175.510 -0.305 0.000 1.144 17 N CA 0.112 53.037 53.050 -0.209 0.000 0.830 17 N CB 0.270 38.663 38.487 -0.157 0.000 1.034 17 N HN 0.013 nan 8.380 nan 0.000 0.484 18 L N 0.325 121.393 121.223 -0.257 0.000 2.354 18 L HA 0.581 4.922 4.340 0.002 0.000 0.264 18 L C -0.723 175.837 176.870 -0.518 0.000 1.008 18 L CA -0.881 53.716 54.840 -0.405 0.000 0.819 18 L CB 2.340 44.144 42.059 -0.424 0.000 1.339 18 L HN -0.002 nan 8.230 nan 0.000 0.420 19 I N 2.653 122.918 120.570 -0.508 0.000 2.339 19 I HA 0.348 4.519 4.170 0.002 0.000 0.290 19 I C -1.026 174.818 176.117 -0.455 0.000 0.994 19 I CA -0.360 60.721 61.300 -0.364 0.000 1.191 19 I CB 1.036 38.911 38.000 -0.209 0.000 1.343 19 I HN 0.312 nan 8.210 nan 0.000 0.458 20 F N 4.624 124.576 119.950 0.003 0.000 2.421 20 F HA 0.518 5.046 4.527 0.002 0.000 0.337 20 F C 0.310 176.118 175.800 0.015 0.000 1.105 20 F CA -0.418 57.596 58.000 0.022 0.000 1.049 20 F CB 1.187 40.213 39.000 0.042 0.000 1.139 20 F HN 0.364 nan 8.300 nan 0.000 0.479 21 Q N 0.915 120.829 119.800 0.191 0.000 2.423 21 Q HA 0.615 4.956 4.340 0.002 0.000 0.278 21 Q C 0.366 176.429 176.000 0.104 0.000 1.097 21 Q CA -0.544 55.322 55.803 0.106 0.000 0.809 21 Q CB 2.627 31.395 28.738 0.050 0.000 1.391 21 Q HN 0.906 nan 8.270 nan 0.000 0.428 22 G N 1.854 110.692 108.800 0.062 0.000 2.556 22 G HA2 -0.292 3.669 3.960 0.002 0.000 0.283 22 G HA3 -0.292 3.669 3.960 0.002 0.000 0.283 22 G C -0.242 174.694 174.900 0.059 0.000 1.177 22 G CA 0.299 45.428 45.100 0.048 0.000 0.978 22 G HN 0.721 nan 8.290 nan 0.000 0.554 23 D N 2.227 122.670 120.400 0.072 0.000 2.358 23 D HA 0.364 5.005 4.640 0.002 0.000 0.224 23 D C 1.306 177.715 176.300 0.180 0.000 1.123 23 D CA 0.820 54.862 54.000 0.069 0.000 0.833 23 D CB -0.329 40.508 40.800 0.061 0.000 0.946 23 D HN 0.751 nan 8.370 nan 0.000 0.505 24 G N 1.004 109.932 108.800 0.213 0.000 2.340 24 G HA2 0.309 4.270 3.960 0.002 0.000 0.245 24 G HA3 0.309 4.270 3.960 0.002 0.000 0.245 24 G C -0.434 174.598 174.900 0.219 0.000 1.294 24 G CA 0.177 45.459 45.100 0.304 0.000 0.896 24 G HN 0.146 nan 8.290 nan 0.000 0.522 25 Y N -1.235 118.957 120.300 -0.179 0.000 2.788 25 Y HA 0.779 5.330 4.550 0.002 0.000 0.335 25 Y C -0.714 175.021 175.900 -0.274 0.000 1.287 25 Y CA -1.572 56.218 58.100 -0.516 0.000 1.068 25 Y CB 0.911 39.166 38.460 -0.343 0.000 1.340 25 Y HN 0.532 nan 8.280 nan 0.000 0.449 26 T N 1.025 115.365 114.554 -0.356 0.000 2.861 26 T HA 0.681 5.032 4.350 0.002 0.000 0.287 26 T C -1.551 173.022 174.700 -0.211 0.000 1.003 26 T CA -0.186 61.768 62.100 -0.244 0.000 0.977 26 T CB 1.154 70.020 68.868 -0.003 0.000 0.996 26 T HN 0.932 nan 8.240 nan 0.000 0.448 27 T N 3.973 118.398 114.554 -0.215 0.000 3.291 27 T HA 0.360 4.711 4.350 0.002 0.000 0.344 27 T C -1.047 173.621 174.700 -0.053 0.000 1.293 27 T CA -0.603 61.434 62.100 -0.106 0.000 1.108 27 T CB 0.883 69.667 68.868 -0.139 0.000 1.231 27 T HN 0.775 nan 8.240 nan 0.000 0.474 28 K N 3.603 124.007 120.400 0.007 0.000 3.148 28 K HA -0.193 4.128 4.320 0.002 0.000 0.267 28 K C 0.143 176.769 176.600 0.044 0.000 0.996 28 K CA 1.935 58.236 56.287 0.024 0.000 0.737 28 K CB -1.438 31.070 32.500 0.013 0.000 1.308 28 K HN 1.058 nan 8.250 nan 0.000 0.470 29 E N -2.127 118.118 120.200 0.076 0.000 3.496 29 E HA -0.262 4.089 4.350 0.002 0.000 0.300 29 E C -0.295 176.433 176.600 0.215 0.000 0.877 29 E CA 1.572 58.056 56.400 0.141 0.000 1.050 29 E CB -0.565 29.203 29.700 0.114 0.000 1.532 29 E HN 0.633 nan 8.360 nan 0.000 0.447 30 R N 0.128 120.689 120.500 0.101 0.000 2.803 30 R HA 0.570 4.911 4.340 0.002 0.000 0.276 30 R C -0.820 175.337 176.300 -0.238 0.000 0.978 30 R CA -1.082 55.026 56.100 0.013 0.000 0.939 30 R CB 1.330 31.609 30.300 -0.035 0.000 1.179 30 R HN -0.027 nan 8.270 nan 0.000 0.472 31 L N 1.945 122.815 121.223 -0.588 0.000 2.261 31 L HA 0.284 4.625 4.340 0.002 0.000 0.289 31 L C -0.453 176.217 176.870 -0.333 0.000 1.059 31 L CA 0.260 54.727 54.840 -0.622 0.000 0.816 31 L CB 1.131 42.587 42.059 -1.005 0.000 1.191 31 L HN 0.687 nan 8.230 nan 0.000 0.431 32 T N 2.832 117.173 114.554 -0.355 0.000 2.743 32 T HA 0.369 4.720 4.350 0.002 0.000 0.292 32 T C 1.256 175.904 174.700 -0.087 0.000 0.972 32 T CA -0.684 61.259 62.100 -0.262 0.000 0.967 32 T CB 0.765 69.360 68.868 -0.455 0.000 0.926 32 T HN 0.607 nan 8.240 nan 0.000 0.459 33 L N 2.025 123.269 121.223 0.035 0.000 2.162 33 L HA 0.197 4.538 4.340 0.002 0.000 0.205 33 L C 1.347 178.303 176.870 0.143 0.000 1.086 33 L CA 0.618 55.534 54.840 0.126 0.000 0.778 33 L CB 0.007 42.177 42.059 0.185 0.000 0.928 33 L HN 0.664 nan 8.230 nan 0.000 0.446 34 T N -0.713 113.917 114.554 0.127 0.000 2.916 34 T HA 0.301 4.653 4.350 0.002 0.000 0.305 34 T C -0.639 174.131 174.700 0.117 0.000 1.119 34 T CA -0.719 61.458 62.100 0.128 0.000 1.008 34 T CB 2.237 71.180 68.868 0.124 0.000 1.129 34 T HN -0.156 nan 8.240 nan 0.000 0.480 35 K N 1.228 121.702 120.400 0.123 0.000 2.098 35 K HA 0.638 4.959 4.320 0.002 0.000 0.244 35 K C 0.051 176.697 176.600 0.076 0.000 1.014 35 K CA -0.603 55.746 56.287 0.104 0.000 0.917 35 K CB 1.156 33.721 32.500 0.107 0.000 1.072 35 K HN 0.657 nan 8.250 nan 0.000 0.477 36 A N 1.972 124.829 122.820 0.062 0.000 3.037 36 A HA 0.324 4.645 4.320 0.002 0.000 0.272 36 A C -0.383 177.228 177.584 0.045 0.000 1.723 36 A CA -0.265 51.804 52.037 0.053 0.000 1.413 36 A CB -0.438 18.590 19.000 0.046 0.000 1.112 36 A HN 0.258 nan 8.150 nan 0.000 0.606 37 V N 2.617 122.557 119.914 0.044 0.000 3.040 37 V HA 0.495 4.616 4.120 0.002 0.000 0.312 37 V C 0.187 176.298 176.094 0.029 0.000 1.115 37 V CA -1.050 61.270 62.300 0.033 0.000 0.998 37 V CB 2.350 34.193 31.823 0.032 0.000 1.042 37 V HN 0.959 nan 8.190 nan 0.000 0.433 38 R N 1.300 121.811 120.500 0.018 0.000 2.549 38 R HA 0.502 4.843 4.340 0.002 0.000 0.267 38 R C -0.097 176.208 176.300 0.010 0.000 1.045 38 R CA -0.458 55.648 56.100 0.009 0.000 1.115 38 R CB 0.097 30.397 30.300 0.000 0.000 1.121 38 R HN 0.731 nan 8.270 nan 0.000 0.543 39 N N -0.384 118.319 118.700 0.004 0.000 2.686 39 N HA -0.212 4.529 4.740 0.002 0.000 0.261 39 N C -1.155 174.366 175.510 0.019 0.000 1.001 39 N CA 1.432 54.488 53.050 0.010 0.000 0.764 39 N CB -0.886 37.605 38.487 0.007 0.000 0.898 39 N HN 0.865 nan 8.380 nan 0.000 0.544 40 T N -3.979 110.592 114.554 0.029 0.000 2.907 40 T HA 0.814 5.165 4.350 0.002 0.000 0.290 40 T C -0.281 174.446 174.700 0.045 0.000 1.066 40 T CA -0.880 61.241 62.100 0.035 0.000 1.012 40 T CB 2.470 71.365 68.868 0.044 0.000 1.184 40 T HN -0.078 nan 8.240 nan 0.000 0.522 41 V N 0.124 120.064 119.914 0.044 0.000 2.686 41 V HA 0.852 4.973 4.120 0.002 0.000 0.306 41 V C 0.243 176.373 176.094 0.060 0.000 1.065 41 V CA -0.591 61.734 62.300 0.043 0.000 0.894 41 V CB 1.828 33.660 31.823 0.015 0.000 1.004 41 V HN 1.404 nan 8.190 nan 0.000 0.424 42 G N 3.725 112.572 108.800 0.079 0.000 2.638 42 G HA2 0.820 4.782 3.960 0.002 0.000 0.302 42 G HA3 0.820 4.782 3.960 0.002 0.000 0.302 42 G C -1.266 173.696 174.900 0.103 0.000 1.365 42 G CA -0.781 44.385 45.100 0.109 0.000 0.987 42 G HN 0.589 nan 8.290 nan 0.000 0.495 43 R N -0.098 120.472 120.500 0.117 0.000 2.774 43 R HA 0.805 5.147 4.340 0.002 0.000 0.272 43 R C -1.249 175.121 176.300 0.117 0.000 1.000 43 R CA -1.017 55.148 56.100 0.109 0.000 0.906 43 R CB 2.594 32.943 30.300 0.081 0.000 1.227 43 R HN 0.823 nan 8.270 nan 0.000 0.468 44 A N 2.512 125.368 122.820 0.059 0.000 2.427 44 A HA 0.676 4.997 4.320 0.002 0.000 0.298 44 A C -1.164 176.346 177.584 -0.123 0.000 1.036 44 A CA -0.708 51.278 52.037 -0.086 0.000 0.701 44 A CB 1.272 20.226 19.000 -0.076 0.000 1.250 44 A HN 0.526 nan 8.150 nan 0.000 0.412 45 L N 1.508 122.613 121.223 -0.198 0.000 2.354 45 L HA 0.472 4.813 4.340 0.002 0.000 0.269 45 L C -0.546 176.218 176.870 -0.176 0.000 1.005 45 L CA -1.004 53.720 54.840 -0.194 0.000 0.819 45 L CB 1.661 43.614 42.059 -0.177 0.000 1.311 45 L HN 0.798 nan 8.230 nan 0.000 0.423 46 Y N 0.752 120.896 120.300 -0.260 0.000 2.425 46 Y HA -0.039 4.512 4.550 0.002 0.000 0.331 46 Y C 1.473 177.209 175.900 -0.274 0.000 1.157 46 Y CA 0.638 58.541 58.100 -0.328 0.000 1.372 46 Y CB 1.531 39.775 38.460 -0.359 0.000 1.253 46 Y HN 0.729 nan 8.280 nan 0.000 0.536 47 S N 2.614 117.741 115.700 -0.955 0.000 2.365 47 S HA -0.164 4.308 4.470 0.002 0.000 0.225 47 S C 1.004 175.266 174.600 -0.562 0.000 1.039 47 S CA 1.297 59.082 58.200 -0.693 0.000 1.033 47 S CB -0.462 62.336 63.200 -0.669 0.000 0.887 47 S HN 0.709 nan 8.310 nan 0.000 0.447 48 S N 2.131 117.419 115.700 -0.687 0.000 2.549 48 S HA 0.360 4.831 4.470 0.002 0.000 0.279 48 S C -2.569 171.986 174.600 -0.075 0.000 1.321 48 S CA -1.556 56.504 58.200 -0.232 0.000 1.054 48 S CB 0.392 63.577 63.200 -0.024 0.000 0.899 48 S HN 0.218 nan 8.310 nan 0.000 0.497 49 P HA 0.172 nan 4.420 nan 0.000 0.265 49 P C -0.622 176.684 177.300 0.009 0.000 1.187 49 P CA 0.005 63.077 63.100 -0.047 0.000 0.766 49 P CB 0.135 31.787 31.700 -0.081 0.000 0.820 50 I N -1.793 118.788 120.570 0.018 0.000 2.646 50 I HA 0.444 4.615 4.170 0.002 0.000 0.299 50 I C -0.523 175.640 176.117 0.076 0.000 1.036 50 I CA -0.858 60.480 61.300 0.063 0.000 1.074 50 I CB 2.102 40.142 38.000 0.066 0.000 1.258 50 I HN 0.284 nan 8.210 nan 0.000 0.430 51 H N 4.430 123.502 119.070 0.004 0.000 2.846 51 H HA 0.347 4.904 4.556 0.002 0.000 0.278 51 H C 0.243 175.593 175.328 0.038 0.000 1.117 51 H CA -0.406 55.637 56.048 -0.008 0.000 1.406 51 H CB 1.469 31.226 29.762 -0.008 0.000 1.445 51 H HN 0.797 nan 8.280 nan 0.000 0.469 52 I N 6.260 126.960 120.570 0.218 0.000 3.081 52 I HA 0.080 4.251 4.170 0.002 0.000 0.274 52 I C -0.290 176.003 176.117 0.293 0.000 1.178 52 I CA 0.098 61.525 61.300 0.212 0.000 1.460 52 I CB 0.342 38.452 38.000 0.184 0.000 1.137 52 I HN 0.550 nan 8.210 nan 0.000 0.443 53 W N -0.465 120.872 121.300 0.061 0.000 3.018 53 W HA 0.544 5.205 4.660 0.001 0.000 0.352 53 W C -1.869 174.631 176.519 -0.032 0.000 1.230 53 W CA -1.031 56.317 57.345 0.005 0.000 1.162 53 W CB 0.410 29.902 29.460 0.052 0.000 1.483 53 W HN -0.115 nan 8.180 nan 0.000 0.584 54 D N 0.173 120.626 120.400 0.088 0.000 2.696 54 D HA 0.308 4.949 4.640 0.002 0.000 0.251 54 D C 0.881 177.205 176.300 0.040 0.000 1.188 54 D CA -0.321 53.617 54.000 -0.103 0.000 0.876 54 D CB 2.245 42.979 40.800 -0.110 0.000 1.334 54 D HN 0.327 nan 8.370 nan 0.000 0.540 55 S N 3.654 119.264 115.700 -0.150 0.000 2.402 55 S HA -0.166 4.306 4.470 0.002 0.000 0.229 55 S C 1.741 176.406 174.600 0.109 0.000 1.021 55 S CA 0.572 58.828 58.200 0.093 0.000 0.974 55 S CB -0.078 63.118 63.200 -0.007 0.000 0.800 55 S HN 0.528 nan 8.310 nan 0.000 0.484 56 K N 1.193 121.624 120.400 0.051 0.000 2.002 56 K HA -0.086 4.235 4.320 0.002 0.000 0.209 56 K C 1.851 178.491 176.600 0.067 0.000 1.048 56 K CA 1.858 58.175 56.287 0.050 0.000 0.930 56 K CB -0.407 32.112 32.500 0.031 0.000 0.714 56 K HN 0.430 nan 8.250 nan 0.000 0.438 57 T N -1.240 113.356 114.554 0.071 0.000 3.054 57 T HA 0.089 4.440 4.350 0.002 0.000 0.259 57 T C 1.074 175.836 174.700 0.104 0.000 1.092 57 T CA 0.778 62.922 62.100 0.072 0.000 1.121 57 T CB 0.301 69.200 68.868 0.053 0.000 0.912 57 T HN 0.563 nan 8.240 nan 0.000 0.489 58 G N 2.023 110.925 108.800 0.170 0.000 2.184 58 G HA2 -0.257 3.705 3.960 0.002 0.000 0.264 58 G HA3 -0.257 3.705 3.960 0.002 0.000 0.264 58 G C 0.075 175.089 174.900 0.190 0.000 0.975 58 G CA -0.169 45.054 45.100 0.206 0.000 0.642 58 G HN 0.447 nan 8.290 nan 0.000 0.536 59 N N -0.355 118.443 118.700 0.165 0.000 2.482 59 N HA 0.506 5.247 4.740 0.002 0.000 0.260 59 N C -0.065 175.570 175.510 0.209 0.000 1.236 59 N CA 0.354 53.486 53.050 0.137 0.000 0.938 59 N CB 1.910 40.444 38.487 0.078 0.000 1.128 59 N HN 0.501 nan 8.380 nan 0.000 0.448 60 V N 0.236 120.266 119.914 0.193 0.000 2.876 60 V HA 0.723 4.844 4.120 0.002 0.000 0.312 60 V C -0.563 175.677 176.094 0.242 0.000 1.085 60 V CA -0.844 61.616 62.300 0.267 0.000 0.945 60 V CB 1.689 33.671 31.823 0.265 0.000 1.017 60 V HN 0.811 nan 8.190 nan 0.000 0.428 61 A N 4.933 127.917 122.820 0.273 0.000 2.425 61 A HA 0.479 4.800 4.320 0.002 0.000 0.242 61 A C 0.157 177.953 177.584 0.352 0.000 1.077 61 A CA -0.203 51.994 52.037 0.267 0.000 0.781 61 A CB -0.027 19.141 19.000 0.281 0.000 1.020 61 A HN 0.880 nan 8.150 nan 0.000 0.494 62 N N 0.159 119.005 118.700 0.244 0.000 2.473 62 N HA 0.687 5.428 4.740 0.002 0.000 0.291 62 N C -0.908 174.774 175.510 0.288 0.000 1.083 62 N CA 0.230 53.394 53.050 0.190 0.000 0.951 62 N CB 1.350 39.877 38.487 0.065 0.000 1.164 62 N HN 0.600 nan 8.380 nan 0.000 0.480 63 F N -1.328 118.727 119.950 0.174 0.000 2.668 63 F HA 0.699 5.227 4.527 0.002 0.000 0.309 63 F C -1.401 174.446 175.800 0.078 0.000 1.117 63 F CA -1.084 56.982 58.000 0.109 0.000 0.951 63 F CB 0.991 40.064 39.000 0.121 0.000 1.323 63 F HN 0.132 nan 8.300 nan 0.000 0.451 64 V N 1.089 121.205 119.914 0.335 0.000 2.777 64 V HA 0.748 4.870 4.120 0.002 0.000 0.306 64 V C -1.502 174.667 176.094 0.124 0.000 1.112 64 V CA 0.077 62.476 62.300 0.165 0.000 0.917 64 V CB 2.034 33.874 31.823 0.029 0.000 1.018 64 V HN 1.253 nan 8.190 nan 0.000 0.426 65 T N 4.201 118.789 114.554 0.055 0.000 2.893 65 T HA 0.797 5.148 4.350 0.002 0.000 0.291 65 T C -0.732 173.929 174.700 -0.065 0.000 1.028 65 T CA 0.162 62.227 62.100 -0.058 0.000 0.995 65 T CB 1.467 70.219 68.868 -0.193 0.000 1.051 65 T HN 1.329 nan 8.240 nan 0.000 0.470 66 S N 3.181 118.861 115.700 -0.033 0.000 2.541 66 S HA 0.915 5.386 4.470 0.002 0.000 0.280 66 S C -1.122 173.516 174.600 0.063 0.000 1.112 66 S CA -0.835 57.303 58.200 -0.104 0.000 0.925 66 S CB 1.239 64.373 63.200 -0.110 0.000 1.067 66 S HN 0.758 nan 8.310 nan 0.000 0.479 67 F N -1.308 118.649 119.950 0.012 0.000 2.645 67 F HA 0.849 5.377 4.527 0.002 0.000 0.310 67 F C -0.515 175.355 175.800 0.116 0.000 1.102 67 F CA -0.782 57.273 58.000 0.092 0.000 0.952 67 F CB 1.398 40.493 39.000 0.159 0.000 1.326 67 F HN 0.698 nan 8.300 nan 0.000 0.456 68 T N 1.044 115.769 114.554 0.286 0.000 2.829 68 T HA 0.774 5.125 4.350 0.002 0.000 0.280 68 T C -1.078 173.804 174.700 0.304 0.000 0.999 68 T CA -0.485 61.721 62.100 0.177 0.000 0.983 68 T CB 0.966 69.864 68.868 0.051 0.000 0.968 68 T HN 0.891 nan 8.240 nan 0.000 0.446 69 F N 2.054 122.000 119.950 -0.007 0.000 2.618 69 F HA 0.920 5.449 4.527 0.002 0.000 0.332 69 F C -1.598 174.127 175.800 -0.124 0.000 1.061 69 F CA -1.751 56.175 58.000 -0.122 0.000 0.974 69 F CB 0.964 39.694 39.000 -0.450 0.000 1.310 69 F HN 0.434 nan 8.300 nan 0.000 0.491 70 V N 2.411 122.245 119.914 -0.133 0.000 2.638 70 V HA 0.449 4.570 4.120 0.002 0.000 0.306 70 V C -0.593 175.475 176.094 -0.044 0.000 1.052 70 V CA -0.746 61.460 62.300 -0.157 0.000 0.885 70 V CB 1.969 33.755 31.823 -0.062 0.000 0.999 70 V HN 0.732 nan 8.190 nan 0.000 0.424 71 I N 3.393 123.957 120.570 -0.009 0.000 2.339 71 I HA 0.411 4.582 4.170 0.002 0.000 0.290 71 I C -0.852 175.292 176.117 0.044 0.000 0.994 71 I CA -0.196 61.157 61.300 0.087 0.000 1.191 71 I CB 1.684 39.808 38.000 0.206 0.000 1.343 71 I HN 0.624 nan 8.210 nan 0.000 0.458 72 D N 6.114 126.539 120.400 0.042 0.000 2.446 72 D HA 0.553 5.194 4.640 0.002 0.000 0.251 72 D C -0.418 175.902 176.300 0.033 0.000 1.137 72 D CA -0.131 53.883 54.000 0.023 0.000 0.890 72 D CB 1.099 41.908 40.800 0.015 0.000 1.071 72 D HN 0.582 nan 8.370 nan 0.000 0.528 73 A N 3.928 126.763 122.820 0.025 0.000 2.264 73 A HA 0.559 4.880 4.320 0.002 0.000 0.304 73 A C -1.272 176.327 177.584 0.025 0.000 1.100 73 A CA -1.031 51.025 52.037 0.032 0.000 0.839 73 A CB 0.575 19.592 19.000 0.028 0.000 1.121 73 A HN 0.548 nan 8.150 nan 0.000 0.496 74 P HA -0.105 nan 4.420 nan 0.000 0.219 74 P C -0.178 177.144 177.300 0.037 0.000 1.146 74 P CA 1.735 64.857 63.100 0.036 0.000 0.808 74 P CB -0.225 31.502 31.700 0.045 0.000 0.779 75 N N -3.623 115.099 118.700 0.036 0.000 3.227 75 N HA 0.123 4.864 4.740 0.002 0.000 0.241 75 N C -0.374 175.116 175.510 -0.033 0.000 1.480 75 N CA -0.731 52.338 53.050 0.032 0.000 0.886 75 N CB -0.250 38.305 38.487 0.114 0.000 1.406 75 N HN -0.419 nan 8.380 nan 0.000 0.514 76 S N -0.873 114.725 115.700 -0.169 0.000 2.701 76 S HA 0.149 4.621 4.470 0.002 0.000 0.220 76 S C -0.245 173.997 174.600 -0.598 0.000 0.954 76 S CA 0.135 58.100 58.200 -0.392 0.000 0.936 76 S CB -0.754 62.138 63.200 -0.514 0.000 0.777 76 S HN 0.503 nan 8.310 nan 0.000 0.518 77 Y N 0.528 120.833 120.300 0.009 0.000 2.638 77 Y HA 0.323 4.874 4.550 0.002 0.000 0.275 77 Y C 0.499 176.433 175.900 0.058 0.000 1.122 77 Y CA -0.466 57.648 58.100 0.022 0.000 1.266 77 Y CB 0.111 38.581 38.460 0.017 0.000 1.317 77 Y HN 0.088 nan 8.280 nan 0.000 0.501 78 N N 1.478 120.294 118.700 0.194 0.000 2.918 78 N HA 0.341 5.082 4.740 0.002 0.000 0.247 78 N C -1.262 174.327 175.510 0.132 0.000 1.117 78 N CA 0.197 53.347 53.050 0.166 0.000 1.005 78 N CB 1.191 39.757 38.487 0.132 0.000 1.297 78 N HN -0.129 nan 8.380 nan 0.000 0.513 79 V N 0.151 120.163 119.914 0.164 0.000 2.638 79 V HA 0.949 5.070 4.120 0.002 0.000 0.306 79 V C -0.226 176.003 176.094 0.225 0.000 1.052 79 V CA -0.966 61.424 62.300 0.150 0.000 0.885 79 V CB 1.521 33.405 31.823 0.101 0.000 0.999 79 V HN 0.570 nan 8.190 nan 0.000 0.424 80 A N 2.518 125.435 122.820 0.163 0.000 2.597 80 A HA 0.662 4.984 4.320 0.002 0.000 0.292 80 A C -0.313 177.340 177.584 0.115 0.000 1.057 80 A CA -0.362 51.762 52.037 0.145 0.000 0.674 80 A CB 1.707 20.649 19.000 -0.097 0.000 1.278 80 A HN 0.667 nan 8.150 nan 0.000 0.416 81 D N -0.154 120.329 120.400 0.139 0.000 2.388 81 D HA 0.403 5.044 4.640 0.002 0.000 0.208 81 D C 0.893 177.361 176.300 0.280 0.000 1.035 81 D CA 1.774 55.891 54.000 0.195 0.000 0.875 81 D CB 1.225 42.107 40.800 0.136 0.000 0.984 81 D HN 1.310 nan 8.370 nan 0.000 0.508 82 G N 0.324 109.300 108.800 0.293 0.000 2.340 82 G HA2 0.179 4.140 3.960 0.002 0.000 0.282 82 G HA3 0.179 4.140 3.960 0.002 0.000 0.282 82 G C -1.966 173.184 174.900 0.417 0.000 1.312 82 G CA -0.718 44.614 45.100 0.386 0.000 0.942 82 G HN 0.094 nan 8.290 nan 0.000 0.495 83 F N -0.323 119.772 119.950 0.242 0.000 2.626 83 F HA 0.839 5.367 4.527 0.002 0.000 0.311 83 F C -0.632 175.297 175.800 0.216 0.000 1.088 83 F CA -0.277 57.826 58.000 0.171 0.000 0.949 83 F CB 2.490 41.547 39.000 0.095 0.000 1.322 83 F HN 0.725 nan 8.300 nan 0.000 0.461 84 T N 4.277 118.549 114.554 -0.470 0.000 2.933 84 T HA 0.427 4.778 4.350 0.002 0.000 0.305 84 T C -2.034 172.438 174.700 -0.381 0.000 1.092 84 T CA -0.356 61.592 62.100 -0.254 0.000 1.008 84 T CB 1.086 69.893 68.868 -0.101 0.000 1.102 84 T HN 0.500 nan 8.240 nan 0.000 0.469 85 F N 6.198 126.014 119.950 -0.223 0.000 2.415 85 F HA 0.757 5.286 4.527 0.002 0.000 0.348 85 F C -1.211 174.613 175.800 0.040 0.000 1.119 85 F CA -1.276 56.611 58.000 -0.187 0.000 1.069 85 F CB 0.440 39.399 39.000 -0.068 0.000 1.124 85 F HN 0.540 nan 8.300 nan 0.000 0.472 86 F N 4.839 124.260 119.950 -0.882 0.000 2.629 86 F HA 0.817 5.346 4.527 0.002 0.000 0.316 86 F C -1.924 173.451 175.800 -0.708 0.000 1.081 86 F CA -1.920 55.709 58.000 -0.618 0.000 0.954 86 F CB 1.107 39.874 39.000 -0.388 0.000 1.337 86 F HN 0.251 nan 8.300 nan 0.000 0.474 87 I N 2.126 122.497 120.570 -0.331 0.000 2.418 87 I HA 0.783 4.954 4.170 0.002 0.000 0.287 87 I C -0.413 175.668 176.117 -0.061 0.000 1.008 87 I CA -0.690 60.426 61.300 -0.306 0.000 1.104 87 I CB 1.517 39.395 38.000 -0.203 0.000 1.264 87 I HN 1.027 nan 8.210 nan 0.000 0.438 88 A N 6.521 129.308 122.820 -0.056 0.000 2.564 88 A HA 0.928 5.249 4.320 0.002 0.000 0.288 88 A C -2.823 174.754 177.584 -0.012 0.000 1.164 88 A CA -1.503 50.553 52.037 0.032 0.000 0.712 88 A CB 0.852 19.953 19.000 0.168 0.000 1.303 88 A HN 0.437 nan 8.150 nan 0.000 0.418 89 P HA 0.180 nan 4.420 nan 0.000 0.267 89 P C 1.053 178.330 177.300 -0.038 0.000 1.201 89 P CA -0.257 62.831 63.100 -0.021 0.000 0.775 89 P CB 0.437 32.125 31.700 -0.020 0.000 0.854 90 V N 1.546 121.429 119.914 -0.052 0.000 2.380 90 V HA -0.231 3.890 4.120 0.002 0.000 0.251 90 V C 1.560 177.618 176.094 -0.059 0.000 1.063 90 V CA 2.483 64.744 62.300 -0.065 0.000 1.055 90 V CB -1.031 30.748 31.823 -0.073 0.000 0.657 90 V HN 0.741 nan 8.190 nan 0.000 0.455 91 D N -1.054 119.316 120.400 -0.050 0.000 2.325 91 D HA -0.023 4.618 4.640 0.002 0.000 0.234 91 D C 0.926 177.201 176.300 -0.041 0.000 1.122 91 D CA 0.119 54.092 54.000 -0.046 0.000 0.850 91 D CB -0.449 40.325 40.800 -0.044 0.000 0.921 91 D HN 0.338 nan 8.370 nan 0.000 0.513 92 T N 0.698 115.233 114.554 -0.032 0.000 2.933 92 T HA 0.138 4.489 4.350 0.002 0.000 0.306 92 T C 0.045 174.724 174.700 -0.035 0.000 1.045 92 T CA 0.068 62.151 62.100 -0.028 0.000 1.143 92 T CB 0.358 69.244 68.868 0.030 0.000 1.003 92 T HN 0.466 nan 8.240 nan 0.000 0.540 93 K N 3.806 124.166 120.400 -0.066 0.000 2.444 93 K HA 0.733 5.054 4.320 0.002 0.000 0.252 93 K C -3.176 173.357 176.600 -0.111 0.000 0.993 93 K CA -2.396 53.850 56.287 -0.067 0.000 0.847 93 K CB 1.076 33.542 32.500 -0.058 0.000 1.340 93 K HN 0.175 nan 8.250 nan 0.000 0.446 94 P HA -0.056 nan 4.420 nan 0.000 0.262 94 P C -0.692 176.522 177.300 -0.144 0.000 1.182 94 P CA 0.129 63.148 63.100 -0.135 0.000 0.761 94 P CB 0.548 32.200 31.700 -0.081 0.000 0.795 95 Q N 1.055 120.742 119.800 -0.189 0.000 2.997 95 Q HA 0.305 4.646 4.340 0.002 0.000 0.195 95 Q C 0.213 176.133 176.000 -0.134 0.000 1.138 95 Q CA -0.103 55.595 55.803 -0.175 0.000 0.552 95 Q CB -0.529 28.068 28.738 -0.235 0.000 4.881 95 Q HN 0.287 nan 8.270 nan 0.000 0.330 96 T N 1.069 115.537 114.554 -0.144 0.000 2.919 96 T HA 0.386 4.738 4.350 0.002 0.000 0.302 96 T C 0.455 175.178 174.700 0.039 0.000 1.031 96 T CA 0.063 62.106 62.100 -0.095 0.000 1.127 96 T CB 0.651 69.341 68.868 -0.297 0.000 0.952 96 T HN 0.538 nan 8.240 nan 0.000 0.540 97 G N 0.705 109.547 108.800 0.070 0.000 2.504 97 G HA2 0.554 4.515 3.960 0.002 0.000 0.257 97 G HA3 0.554 4.515 3.960 0.002 0.000 0.257 97 G C 0.837 175.844 174.900 0.178 0.000 1.451 97 G CA -0.092 45.065 45.100 0.096 0.000 1.059 97 G HN 1.140 nan 8.290 nan 0.000 0.550 98 G N -0.802 108.069 108.800 0.118 0.000 2.594 98 G HA2 0.028 3.989 3.960 0.002 0.000 0.297 98 G HA3 0.028 3.989 3.960 0.002 0.000 0.297 98 G C 1.538 176.525 174.900 0.144 0.000 1.273 98 G CA 1.018 46.176 45.100 0.097 0.000 0.974 98 G HN 1.814 nan 8.290 nan 0.000 0.552 99 G N -1.390 107.501 108.800 0.152 0.000 2.516 99 G HA2 -0.061 3.901 3.960 0.002 0.000 0.221 99 G HA3 -0.061 3.901 3.960 0.002 0.000 0.221 99 G C 1.330 176.350 174.900 0.201 0.000 1.107 99 G CA 1.806 47.051 45.100 0.243 0.000 0.747 99 G HN 0.655 nan 8.290 nan 0.000 0.567 100 Y N -0.376 120.066 120.300 0.236 0.000 2.490 100 Y HA 0.346 4.898 4.550 0.002 0.000 0.281 100 Y C 1.643 177.590 175.900 0.078 0.000 1.174 100 Y CA -0.411 57.750 58.100 0.102 0.000 1.295 100 Y CB 0.041 38.514 38.460 0.021 0.000 1.062 100 Y HN 0.010 nan 8.280 nan 0.000 0.522 101 L N -0.364 120.978 121.223 0.199 0.000 4.312 101 L HA -0.395 3.946 4.340 0.002 0.000 0.427 101 L C 1.513 178.373 176.870 -0.017 0.000 1.149 101 L CA 0.889 55.793 54.840 0.106 0.000 0.978 101 L CB -1.906 40.225 42.059 0.120 0.000 1.963 101 L HN 0.548 nan 8.230 nan 0.000 0.970 102 G N -1.364 107.416 108.800 -0.033 0.000 2.179 102 G HA2 -0.308 3.653 3.960 0.002 0.000 0.260 102 G HA3 -0.308 3.653 3.960 0.002 0.000 0.260 102 G C 0.512 175.205 174.900 -0.344 0.000 0.977 102 G CA 0.682 45.692 45.100 -0.149 0.000 0.641 102 G HN 0.941 nan 8.290 nan 0.000 0.533 103 V N -4.561 115.090 119.914 -0.438 0.000 3.497 103 V HA 0.734 4.856 4.120 0.002 0.000 0.272 103 V C 0.693 176.198 176.094 -0.982 0.000 1.474 103 V CA 0.193 61.994 62.300 -0.831 0.000 1.025 103 V CB -0.245 30.864 31.823 -1.190 0.000 0.820 103 V HN 0.277 nan 8.190 nan 0.000 0.437 104 F N 0.592 120.461 119.950 -0.135 0.000 2.654 104 F HA 0.658 5.186 4.527 0.001 0.000 0.334 104 F C 0.966 176.648 175.800 -0.197 0.000 1.078 104 F CA -1.017 56.901 58.000 -0.137 0.000 0.986 104 F CB 1.357 40.299 39.000 -0.097 0.000 1.362 104 F HN -0.274 nan 8.300 nan 0.000 0.498 105 N N -0.719 117.963 118.700 -0.030 0.000 2.113 105 N HA 0.117 4.858 4.740 0.002 0.000 0.223 105 N C -1.019 174.252 175.510 -0.398 0.000 1.310 105 N CA 0.262 53.090 53.050 -0.370 0.000 0.896 105 N CB 1.156 39.498 38.487 -0.242 0.000 1.097 105 N HN 0.537 nan 8.380 nan 0.000 0.507 106 S N -0.506 115.121 115.700 -0.123 0.000 2.587 106 S HA 0.256 4.727 4.470 0.002 0.000 0.269 106 S C 0.388 174.924 174.600 -0.107 0.000 1.154 106 S CA -0.844 57.329 58.200 -0.045 0.000 0.824 106 S CB 2.112 65.276 63.200 -0.059 0.000 1.118 106 S HN 0.139 nan 8.310 nan 0.000 0.462 107 K N -0.314 120.023 120.400 -0.105 0.000 2.365 107 K HA 0.112 4.433 4.320 0.002 0.000 0.197 107 K C -0.615 175.950 176.600 -0.058 0.000 1.042 107 K CA 0.376 56.575 56.287 -0.148 0.000 0.987 107 K CB -0.268 32.246 32.500 0.023 0.000 0.779 107 K HN 0.528 nan 8.250 nan 0.000 0.484 108 D N 1.380 121.769 120.400 -0.019 0.000 2.302 108 D HA -0.019 4.622 4.640 0.002 0.000 0.248 108 D C -0.820 175.485 176.300 0.007 0.000 1.094 108 D CA -0.299 53.713 54.000 0.020 0.000 0.897 108 D CB 0.516 41.336 40.800 0.033 0.000 1.200 108 D HN 0.081 nan 8.370 nan 0.000 0.429 109 Y N 1.662 121.929 120.300 -0.054 0.000 2.729 109 Y HA -0.008 4.543 4.550 0.001 0.000 0.331 109 Y C -0.015 175.867 175.900 -0.031 0.000 1.208 109 Y CA 0.434 58.501 58.100 -0.054 0.000 1.521 109 Y CB 0.375 38.812 38.460 -0.038 0.000 1.233 109 Y HN 0.147 nan 8.280 nan 0.000 0.539 110 D N 5.558 125.657 120.400 -0.503 0.000 2.469 110 D HA 0.148 4.789 4.640 0.002 0.000 0.251 110 D C 0.317 176.385 176.300 -0.387 0.000 1.173 110 D CA -0.708 53.124 54.000 -0.281 0.000 0.882 110 D CB 0.991 41.699 40.800 -0.155 0.000 1.129 110 D HN 0.688 nan 8.370 nan 0.000 0.549 111 K N 1.219 121.508 120.400 -0.184 0.000 2.283 111 K HA -0.082 4.239 4.320 0.002 0.000 0.202 111 K C 1.184 177.753 176.600 -0.052 0.000 1.048 111 K CA 0.856 57.097 56.287 -0.077 0.000 0.948 111 K CB -0.133 32.441 32.500 0.122 0.000 0.742 111 K HN 0.179 nan 8.250 nan 0.000 0.458 112 T N 0.916 115.441 114.554 -0.049 0.000 2.962 112 T HA -0.117 4.234 4.350 0.002 0.000 0.270 112 T C 1.905 176.579 174.700 -0.043 0.000 1.088 112 T CA 1.411 63.491 62.100 -0.033 0.000 1.127 112 T CB -0.203 68.646 68.868 -0.031 0.000 0.883 112 T HN 0.442 nan 8.240 nan 0.000 0.493 113 S N 0.665 116.327 115.700 -0.063 0.000 2.356 113 S HA -0.128 4.343 4.470 0.002 0.000 0.223 113 S C 0.990 175.574 174.600 -0.027 0.000 1.032 113 S CA 1.161 59.336 58.200 -0.041 0.000 1.005 113 S CB -0.309 62.900 63.200 0.016 0.000 0.867 113 S HN 0.601 nan 8.310 nan 0.000 0.449 114 Q N 0.648 120.441 119.800 -0.012 0.000 2.453 114 Q HA -0.129 4.212 4.340 0.002 0.000 0.294 114 Q C -0.948 175.071 176.000 0.032 0.000 1.295 114 Q CA 0.767 56.583 55.803 0.021 0.000 0.853 114 Q CB -2.260 26.494 28.738 0.028 0.000 1.193 114 Q HN 0.462 nan 8.270 nan 0.000 0.461 115 T N -0.159 114.428 114.554 0.054 0.000 2.879 115 T HA 0.564 4.915 4.350 0.002 0.000 0.290 115 T C -0.304 174.497 174.700 0.169 0.000 0.993 115 T CA -0.541 61.597 62.100 0.063 0.000 0.975 115 T CB 2.110 70.923 68.868 -0.092 0.000 0.981 115 T HN 0.050 nan 8.240 nan 0.000 0.439 116 V N 2.346 122.342 119.914 0.137 0.000 2.581 116 V HA 0.938 5.059 4.120 0.002 0.000 0.303 116 V C -0.164 176.042 176.094 0.188 0.000 1.041 116 V CA -0.637 61.765 62.300 0.171 0.000 0.907 116 V CB 1.642 33.532 31.823 0.112 0.000 0.994 116 V HN 1.120 nan 8.190 nan 0.000 0.442 117 A N 3.687 126.651 122.820 0.240 0.000 2.520 117 A HA 0.829 5.150 4.320 0.002 0.000 0.298 117 A C -1.312 176.386 177.584 0.189 0.000 1.051 117 A CA -0.516 51.652 52.037 0.218 0.000 0.690 117 A CB 2.002 21.144 19.000 0.238 0.000 1.281 117 A HN 0.603 nan 8.150 nan 0.000 0.402 118 V N 2.718 122.749 119.914 0.196 0.000 2.350 118 V HA 0.433 4.554 4.120 0.002 0.000 0.276 118 V C 0.064 176.112 176.094 -0.078 0.000 1.028 118 V CA -0.248 62.097 62.300 0.076 0.000 0.860 118 V CB 0.897 32.816 31.823 0.161 0.000 0.990 118 V HN 1.000 nan 8.190 nan 0.000 0.453 119 E N 4.090 124.164 120.200 -0.211 0.000 2.221 119 E HA 0.687 5.038 4.350 0.002 0.000 0.268 119 E C -1.613 174.642 176.600 -0.574 0.000 0.933 119 E CA -0.785 55.497 56.400 -0.197 0.000 0.809 119 E CB 1.891 31.601 29.700 0.016 0.000 1.190 119 E HN 0.398 nan 8.360 nan 0.000 0.406 120 F N 1.492 121.474 119.950 0.053 0.000 2.552 120 F HA 0.236 4.764 4.527 0.002 0.000 0.369 120 F C -0.504 175.437 175.800 0.236 0.000 1.112 120 F CA -0.924 57.058 58.000 -0.030 0.000 1.129 120 F CB 1.309 40.278 39.000 -0.052 0.000 1.360 120 F HN 0.444 nan 8.300 nan 0.000 0.473 121 D N 1.460 122.008 120.400 0.247 0.000 2.280 121 D HA 0.206 4.847 4.640 0.002 0.000 0.236 121 D C 0.874 177.340 176.300 0.277 0.000 1.082 121 D CA -0.122 53.988 54.000 0.183 0.000 0.834 121 D CB 1.605 42.333 40.800 -0.119 0.000 1.100 121 D HN 0.527 nan 8.370 nan 0.000 0.486 122 T N 0.763 115.523 114.554 0.343 0.000 3.054 122 T HA 0.228 4.579 4.350 0.002 0.000 0.255 122 T C 0.296 175.163 174.700 0.278 0.000 1.035 122 T CA -0.429 61.840 62.100 0.282 0.000 0.941 122 T CB -0.185 68.853 68.868 0.283 0.000 1.026 122 T HN 0.227 nan 8.240 nan 0.000 0.533 123 F N 1.978 122.018 119.950 0.150 0.000 2.547 123 F HA 0.581 5.109 4.527 0.002 0.000 0.316 123 F C -1.222 174.679 175.800 0.169 0.000 1.121 123 F CA -2.274 55.809 58.000 0.138 0.000 0.911 123 F CB 1.521 40.580 39.000 0.099 0.000 1.179 123 F HN 0.097 nan 8.300 nan 0.000 0.443 124 Y N 5.561 125.491 120.300 -0.616 0.000 2.436 124 Y HA 0.360 4.912 4.550 0.002 0.000 0.343 124 Y C -1.040 174.490 175.900 -0.617 0.000 1.008 124 Y CA -0.708 57.115 58.100 -0.462 0.000 1.241 124 Y CB 0.096 38.324 38.460 -0.388 0.000 1.153 124 Y HN 0.574 nan 8.280 nan 0.000 0.521 125 N N 3.424 121.636 118.700 -0.813 0.000 2.443 125 N HA 0.170 4.911 4.740 0.002 0.000 0.269 125 N C 0.745 175.511 175.510 -1.240 0.000 0.985 125 N CA -0.088 52.402 53.050 -0.935 0.000 0.921 125 N CB 1.508 39.310 38.487 -1.141 0.000 1.195 125 N HN 0.676 nan 8.380 nan 0.000 0.492 126 T N -1.244 112.648 114.554 -1.103 0.000 2.833 126 T HA -0.160 4.191 4.350 0.002 0.000 0.269 126 T C 1.791 176.211 174.700 -0.466 0.000 1.054 126 T CA 0.935 62.525 62.100 -0.850 0.000 1.135 126 T CB -0.193 68.382 68.868 -0.488 0.000 0.869 126 T HN 0.440 nan 8.240 nan 0.000 0.466 127 A N 0.633 123.172 122.820 -0.468 0.000 2.121 127 A HA 0.167 4.489 4.320 0.002 0.000 0.218 127 A C 1.848 179.466 177.584 0.058 0.000 1.154 127 A CA 1.172 53.118 52.037 -0.152 0.000 0.679 127 A CB -0.898 18.095 19.000 -0.013 0.000 0.795 127 A HN 1.017 nan 8.150 nan 0.000 0.458 128 W N -2.937 118.326 121.300 -0.062 0.000 2.166 128 W HA 0.394 5.055 4.660 0.001 0.000 0.196 128 W C -0.736 175.787 176.519 0.005 0.000 0.895 128 W CA -0.361 56.969 57.345 -0.025 0.000 1.069 128 W CB 0.080 29.519 29.460 -0.035 0.000 0.798 128 W HN -0.156 nan 8.180 nan 0.000 0.647 129 D N 2.927 123.282 120.400 -0.075 0.000 2.358 129 D HA 0.199 4.840 4.640 0.002 0.000 0.244 129 D C -2.156 174.229 176.300 0.142 0.000 1.163 129 D CA -1.313 52.760 54.000 0.121 0.000 0.945 129 D CB 0.433 41.320 40.800 0.146 0.000 1.152 129 D HN -0.270 nan 8.370 nan 0.000 0.451 130 P HA -0.021 nan 4.420 nan 0.000 0.262 130 P C 0.595 177.892 177.300 -0.005 0.000 1.182 130 P CA 0.180 63.247 63.100 -0.055 0.000 0.761 130 P CB 0.382 31.956 31.700 -0.209 0.000 0.795 131 S N 2.135 117.833 115.700 -0.004 0.000 2.474 131 S HA -0.174 4.297 4.470 0.002 0.000 0.235 131 S C 1.399 175.867 174.600 -0.220 0.000 0.997 131 S CA 0.947 59.125 58.200 -0.037 0.000 0.949 131 S CB -1.025 62.182 63.200 0.012 0.000 0.766 131 S HN 0.539 nan 8.310 nan 0.000 0.517 132 N N 2.192 120.774 118.700 -0.198 0.000 2.519 132 N HA 0.054 4.795 4.740 0.002 0.000 0.186 132 N C 1.443 176.734 175.510 -0.365 0.000 1.062 132 N CA 1.129 54.053 53.050 -0.210 0.000 0.910 132 N CB -1.260 37.155 38.487 -0.121 0.000 0.958 132 N HN 0.632 nan 8.380 nan 0.000 0.445 133 G N -0.954 107.437 108.800 -0.681 0.000 2.212 133 G HA2 -0.286 3.675 3.960 0.002 0.000 0.266 133 G HA3 -0.286 3.675 3.960 0.002 0.000 0.266 133 G C -0.421 174.271 174.900 -0.347 0.000 0.978 133 G CA 0.418 44.937 45.100 -0.968 0.000 0.632 133 G HN 0.497 nan 8.290 nan 0.000 0.537 134 D N 0.241 120.555 120.400 -0.144 0.000 2.357 134 D HA 0.423 5.064 4.640 0.002 0.000 0.242 134 D C 1.059 177.501 176.300 0.236 0.000 1.153 134 D CA -0.146 53.868 54.000 0.024 0.000 0.918 134 D CB 0.524 41.354 40.800 0.051 0.000 1.181 134 D HN 0.168 nan 8.370 nan 0.000 0.435 135 R N 1.008 121.623 120.500 0.192 0.000 2.543 135 R HA 0.215 4.556 4.340 0.002 0.000 0.277 135 R C -0.045 176.538 176.300 0.471 0.000 1.074 135 R CA 0.116 56.356 56.100 0.234 0.000 1.076 135 R CB 0.313 30.599 30.300 -0.024 0.000 0.993 135 R HN 0.549 nan 8.270 nan 0.000 0.459 136 H N 0.853 120.240 119.070 0.529 0.000 3.064 136 H HA 0.347 4.904 4.556 0.002 0.000 0.352 136 H C -0.841 174.667 175.328 0.298 0.000 1.260 136 H CA -0.890 55.417 56.048 0.433 0.000 1.160 136 H CB 0.636 30.538 29.762 0.234 0.000 1.879 136 H HN 0.364 nan 8.280 nan 0.000 0.544 137 I N 1.168 121.847 120.570 0.181 0.000 2.428 137 I HA 0.529 4.701 4.170 0.002 0.000 0.289 137 I C 0.754 176.870 176.117 -0.002 0.000 1.019 137 I CA 0.050 61.250 61.300 -0.167 0.000 1.351 137 I CB 1.589 39.461 38.000 -0.214 0.000 1.412 137 I HN 0.787 nan 8.210 nan 0.000 0.513 138 G N 6.045 114.801 108.800 -0.074 0.000 2.690 138 G HA2 0.712 4.673 3.960 0.002 0.000 0.293 138 G HA3 0.712 4.673 3.960 0.002 0.000 0.293 138 G C -1.293 173.602 174.900 -0.008 0.000 1.399 138 G CA -0.535 44.594 45.100 0.047 0.000 0.890 138 G HN 0.427 nan 8.290 nan 0.000 0.485 139 I N 1.303 121.890 120.570 0.028 0.000 2.378 139 I HA 0.322 4.493 4.170 0.002 0.000 0.291 139 I C -1.118 175.023 176.117 0.039 0.000 0.992 139 I CA -0.780 60.545 61.300 0.041 0.000 1.154 139 I CB 2.066 40.097 38.000 0.052 0.000 1.315 139 I HN 0.231 nan 8.210 nan 0.000 0.448 140 D N 6.121 126.552 120.400 0.052 0.000 2.375 140 D HA 0.440 5.081 4.640 0.002 0.000 0.247 140 D C -0.705 175.608 176.300 0.022 0.000 1.061 140 D CA -0.163 53.822 54.000 -0.025 0.000 0.834 140 D CB 2.776 43.532 40.800 -0.074 0.000 1.247 140 D HN 0.258 nan 8.370 nan 0.000 0.489 141 V N 0.370 120.264 119.914 -0.033 0.000 2.447 141 V HA 0.461 4.582 4.120 0.002 0.000 0.292 141 V C -0.073 175.971 176.094 -0.084 0.000 1.021 141 V CA -0.755 61.570 62.300 0.042 0.000 0.850 141 V CB 1.296 33.182 31.823 0.105 0.000 1.005 141 V HN 0.581 nan 8.190 nan 0.000 0.426 142 N N 1.934 120.597 118.700 -0.063 0.000 2.741 142 N HA -0.178 4.564 4.740 0.002 0.000 0.250 142 N C -0.094 175.144 175.510 -0.455 0.000 1.115 142 N CA 1.594 54.518 53.050 -0.209 0.000 0.724 142 N CB -1.300 36.809 38.487 -0.630 0.000 1.090 142 N HN 1.351 nan 8.380 nan 0.000 0.558 143 S N -1.118 114.034 115.700 -0.914 0.000 2.586 143 S HA 0.410 4.881 4.470 0.002 0.000 0.277 143 S C 0.211 174.059 174.600 -1.252 0.000 1.131 143 S CA -0.669 57.030 58.200 -0.835 0.000 0.848 143 S CB 0.761 63.736 63.200 -0.376 0.000 1.091 143 S HN 0.020 nan 8.310 nan 0.000 0.453 144 I N 2.880 122.938 120.570 -0.853 0.000 3.251 144 I HA 0.337 4.508 4.170 0.002 0.000 0.277 144 I C 0.884 176.715 176.117 -0.475 0.000 1.268 144 I CA 0.855 61.746 61.300 -0.681 0.000 1.449 144 I CB -0.284 37.265 38.000 -0.751 0.000 1.083 144 I HN 0.584 nan 8.210 nan 0.000 0.464 145 K N 1.248 121.430 120.400 -0.364 0.000 2.292 145 K HA 0.211 4.533 4.320 0.002 0.000 0.290 145 K C 0.004 176.562 176.600 -0.069 0.000 1.083 145 K CA -0.147 56.087 56.287 -0.090 0.000 0.918 145 K CB 0.338 32.824 32.500 -0.023 0.000 1.089 145 K HN 0.123 nan 8.250 nan 0.000 0.473 146 S N 4.001 119.705 115.700 0.006 0.000 2.563 146 S HA -0.029 4.442 4.470 0.002 0.000 0.284 146 S C 1.638 176.247 174.600 0.015 0.000 1.331 146 S CA -0.378 57.828 58.200 0.011 0.000 1.047 146 S CB 0.352 63.596 63.200 0.073 0.000 0.859 146 S HN 0.721 nan 8.310 nan 0.000 0.514 147 I N -0.188 120.391 120.570 0.014 0.000 2.546 147 I HA 0.119 4.290 4.170 0.002 0.000 0.255 147 I C 0.712 176.844 176.117 0.025 0.000 1.163 147 I CA 0.901 62.214 61.300 0.022 0.000 1.457 147 I CB -0.097 37.921 38.000 0.030 0.000 1.092 147 I HN 0.563 nan 8.210 nan 0.000 0.434 148 N N 0.247 118.966 118.700 0.031 0.000 2.555 148 N HA 0.310 5.051 4.740 0.002 0.000 0.265 148 N C -1.269 174.267 175.510 0.042 0.000 1.135 148 N CA -0.191 52.877 53.050 0.031 0.000 0.925 148 N CB 1.941 40.445 38.487 0.029 0.000 1.662 148 N HN 0.230 nan 8.380 nan 0.000 0.489 149 T N -0.589 113.990 114.554 0.042 0.000 2.903 149 T HA 0.482 4.833 4.350 0.002 0.000 0.299 149 T C -1.074 173.674 174.700 0.081 0.000 1.093 149 T CA -0.814 61.331 62.100 0.074 0.000 1.002 149 T CB 2.345 71.229 68.868 0.027 0.000 1.127 149 T HN 0.411 nan 8.240 nan 0.000 0.488 150 K N 1.191 121.669 120.400 0.130 0.000 2.345 150 K HA 0.571 4.892 4.320 0.002 0.000 0.255 150 K C -0.471 176.266 176.600 0.229 0.000 0.934 150 K CA -0.632 55.737 56.287 0.136 0.000 0.801 150 K CB 1.802 34.371 32.500 0.115 0.000 1.137 150 K HN 0.723 nan 8.250 nan 0.000 0.424 151 S N 2.676 118.501 115.700 0.209 0.000 2.549 151 S HA 0.116 4.587 4.470 0.002 0.000 0.283 151 S C -1.002 173.813 174.600 0.359 0.000 1.320 151 S CA -0.265 58.095 58.200 0.267 0.000 1.058 151 S CB 0.140 63.435 63.200 0.159 0.000 0.882 151 S HN 0.562 nan 8.310 nan 0.000 0.498 152 W N 2.383 123.783 121.300 0.167 0.000 2.883 152 W HA 0.658 5.319 4.660 0.002 0.000 0.335 152 W C -1.239 175.378 176.519 0.163 0.000 1.083 152 W CA -1.122 56.331 57.345 0.180 0.000 1.233 152 W CB 0.753 30.351 29.460 0.230 0.000 1.412 152 W HN 0.630 nan 8.180 nan 0.000 0.490 153 A N 7.092 129.867 122.820 -0.075 0.000 2.252 153 A HA 0.485 4.806 4.320 0.002 0.000 0.309 153 A C -0.744 176.464 177.584 -0.627 0.000 1.285 153 A CA -0.725 51.129 52.037 -0.305 0.000 0.900 153 A CB 0.401 19.333 19.000 -0.114 0.000 1.157 153 A HN 0.885 nan 8.150 nan 0.000 0.536 154 L N 2.190 122.907 121.223 -0.844 0.000 2.461 154 L HA 0.151 4.492 4.340 0.002 0.000 0.272 154 L C -0.082 176.559 176.870 -0.380 0.000 1.197 154 L CA 0.387 54.798 54.840 -0.715 0.000 0.836 154 L CB 0.716 42.408 42.059 -0.611 0.000 1.105 154 L HN 0.767 nan 8.230 nan 0.000 0.477 155 Q N 4.649 124.256 119.800 -0.321 0.000 2.381 155 Q HA 0.210 4.552 4.340 0.002 0.000 0.263 155 Q C -0.591 175.273 176.000 -0.226 0.000 1.030 155 Q CA -0.297 55.248 55.803 -0.432 0.000 0.772 155 Q CB 1.272 29.489 28.738 -0.868 0.000 1.232 155 Q HN 0.599 nan 8.270 nan 0.000 0.476 156 N N 1.052 119.644 118.700 -0.180 0.000 2.411 156 N HA 0.002 4.744 4.740 0.002 0.000 0.265 156 N C 0.841 176.302 175.510 -0.083 0.000 1.266 156 N CA 0.947 53.933 53.050 -0.107 0.000 0.889 156 N CB 0.280 38.702 38.487 -0.109 0.000 1.069 156 N HN 0.907 nan 8.380 nan 0.000 0.476 157 G N 2.187 110.959 108.800 -0.047 0.000 2.184 157 G HA2 -0.248 3.714 3.960 0.002 0.000 0.264 157 G HA3 -0.248 3.714 3.960 0.002 0.000 0.264 157 G C -0.223 174.652 174.900 -0.042 0.000 0.975 157 G CA 0.154 45.231 45.100 -0.038 0.000 0.642 157 G HN 0.526 nan 8.290 nan 0.000 0.536 158 K N 1.082 121.456 120.400 -0.045 0.000 2.130 158 K HA 0.416 4.737 4.320 0.002 0.000 0.268 158 K C 0.417 177.035 176.600 0.031 0.000 0.983 158 K CA -0.536 55.742 56.287 -0.014 0.000 0.893 158 K CB 1.199 33.653 32.500 -0.078 0.000 1.066 158 K HN 0.496 nan 8.250 nan 0.000 0.450 159 E N 1.074 121.277 120.200 0.005 0.000 2.324 159 E HA 0.214 4.565 4.350 0.002 0.000 0.271 159 E C -0.496 176.042 176.600 -0.103 0.000 1.028 159 E CA -0.215 56.141 56.400 -0.073 0.000 0.890 159 E CB 0.840 30.517 29.700 -0.038 0.000 1.004 159 E HN 0.494 nan 8.360 nan 0.000 0.431 160 A N 4.447 127.025 122.820 -0.404 0.000 2.317 160 A HA 0.383 4.705 4.320 0.002 0.000 0.327 160 A C -0.528 176.839 177.584 -0.363 0.000 1.178 160 A CA -0.920 50.752 52.037 -0.608 0.000 0.817 160 A CB 0.715 19.025 19.000 -1.149 0.000 1.189 160 A HN 0.565 nan 8.150 nan 0.000 0.489 161 N N 1.140 119.680 118.700 -0.268 0.000 2.424 161 N HA 0.504 5.245 4.740 0.002 0.000 0.271 161 N C -1.098 174.262 175.510 -0.250 0.000 0.985 161 N CA -0.162 52.771 53.050 -0.195 0.000 0.921 161 N CB 1.884 40.290 38.487 -0.135 0.000 1.149 161 N HN 0.314 nan 8.380 nan 0.000 0.492 162 V N 1.798 121.471 119.914 -0.400 0.000 2.680 162 V HA 0.522 4.644 4.120 0.002 0.000 0.309 162 V C -0.101 175.693 176.094 -0.500 0.000 1.052 162 V CA -0.786 61.217 62.300 -0.495 0.000 0.908 162 V CB 2.375 33.683 31.823 -0.858 0.000 1.001 162 V HN 0.272 nan 8.190 nan 0.000 0.431 163 V N 5.478 125.222 119.914 -0.283 0.000 2.483 163 V HA 0.549 4.670 4.120 0.002 0.000 0.297 163 V C -0.562 175.458 176.094 -0.124 0.000 1.027 163 V CA -0.314 61.868 62.300 -0.196 0.000 0.855 163 V CB 1.806 33.556 31.823 -0.123 0.000 0.995 163 V HN 0.690 nan 8.190 nan 0.000 0.424 164 I N 4.055 124.565 120.570 -0.099 0.000 2.433 164 I HA 0.849 5.021 4.170 0.002 0.000 0.292 164 I C 0.092 176.199 176.117 -0.016 0.000 1.001 164 I CA -0.447 60.840 61.300 -0.022 0.000 1.119 164 I CB 1.991 39.994 38.000 0.004 0.000 1.289 164 I HN 0.698 nan 8.210 nan 0.000 0.438 165 A N 5.858 128.642 122.820 -0.060 0.000 2.475 165 A HA 0.815 5.136 4.320 0.002 0.000 0.301 165 A C -1.715 175.725 177.584 -0.239 0.000 1.059 165 A CA -0.409 51.537 52.037 -0.152 0.000 0.710 165 A CB 1.598 20.533 19.000 -0.108 0.000 1.288 165 A HN 0.556 nan 8.150 nan 0.000 0.408 166 F N 2.268 121.816 119.950 -0.670 0.000 2.529 166 F HA 0.559 5.087 4.527 0.002 0.000 0.320 166 F C -0.551 175.040 175.800 -0.349 0.000 1.118 166 F CA -0.786 56.857 58.000 -0.594 0.000 0.915 166 F CB 1.862 40.258 39.000 -1.006 0.000 1.161 166 F HN 0.522 nan 8.300 nan 0.000 0.445 167 N N 4.534 122.713 118.700 -0.867 0.000 2.546 167 N HA 0.335 5.076 4.740 0.002 0.000 0.238 167 N C 0.495 175.496 175.510 -0.848 0.000 0.984 167 N CA 0.325 53.005 53.050 -0.617 0.000 0.935 167 N CB 1.689 39.937 38.487 -0.399 0.000 1.122 167 N HN 0.832 nan 8.380 nan 0.000 0.510 168 A N 3.411 125.922 122.820 -0.514 0.000 2.024 168 A HA -0.084 4.237 4.320 0.002 0.000 0.220 168 A C 1.979 179.449 177.584 -0.191 0.000 1.164 168 A CA 1.802 53.684 52.037 -0.258 0.000 0.643 168 A CB -0.402 18.620 19.000 0.036 0.000 0.806 168 A HN 0.694 nan 8.150 nan 0.000 0.451 169 A N -0.619 122.090 122.820 -0.185 0.000 1.969 169 A HA -0.004 4.317 4.320 0.002 0.000 0.218 169 A C 2.145 179.648 177.584 -0.135 0.000 1.169 169 A CA 2.162 54.125 52.037 -0.123 0.000 0.635 169 A CB -0.657 18.284 19.000 -0.100 0.000 0.810 169 A HN 0.781 nan 8.150 nan 0.000 0.445 170 T N -5.417 109.016 114.554 -0.202 0.000 3.040 170 T HA 0.165 4.516 4.350 0.002 0.000 0.266 170 T C 0.450 175.041 174.700 -0.182 0.000 1.005 170 T CA 0.293 62.296 62.100 -0.162 0.000 0.906 170 T CB -0.062 68.718 68.868 -0.148 0.000 1.082 170 T HN 0.343 nan 8.240 nan 0.000 0.531 171 N N 0.463 118.977 118.700 -0.311 0.000 2.725 171 N HA -0.123 4.618 4.740 0.002 0.000 0.249 171 N C -0.529 174.863 175.510 -0.197 0.000 1.103 171 N CA 0.422 53.307 53.050 -0.275 0.000 0.707 171 N CB -1.631 36.873 38.487 0.027 0.000 1.043 171 N HN 0.481 nan 8.380 nan 0.000 0.553 172 V N 1.199 120.903 119.914 -0.351 0.000 2.394 172 V HA 0.432 4.553 4.120 0.002 0.000 0.282 172 V C -0.010 176.006 176.094 -0.129 0.000 1.031 172 V CA -0.796 61.414 62.300 -0.150 0.000 0.881 172 V CB 1.648 33.392 31.823 -0.132 0.000 0.982 172 V HN 0.193 nan 8.190 nan 0.000 0.451 173 L N 6.807 128.090 121.223 0.101 0.000 2.257 173 L HA 0.604 4.945 4.340 0.002 0.000 0.290 173 L C 0.114 177.017 176.870 0.056 0.000 1.044 173 L CA 0.731 55.670 54.840 0.165 0.000 0.810 173 L CB 1.503 43.703 42.059 0.235 0.000 1.193 173 L HN 0.704 nan 8.230 nan 0.000 0.425 174 T N 4.697 119.257 114.554 0.011 0.000 2.823 174 T HA 0.594 4.945 4.350 0.002 0.000 0.279 174 T C -0.948 173.758 174.700 0.009 0.000 0.998 174 T CA -0.422 61.677 62.100 -0.002 0.000 0.994 174 T CB 1.723 70.571 68.868 -0.034 0.000 0.960 174 T HN 0.487 nan 8.240 nan 0.000 0.448 175 V N 2.112 122.035 119.914 0.015 0.000 2.656 175 V HA 0.876 4.997 4.120 0.002 0.000 0.307 175 V C -0.895 175.206 176.094 0.012 0.000 1.051 175 V CA -0.410 61.904 62.300 0.023 0.000 0.893 175 V CB 2.113 33.963 31.823 0.046 0.000 0.999 175 V HN 0.845 nan 8.190 nan 0.000 0.426 176 S N 7.253 122.951 115.700 -0.003 0.000 2.707 176 S HA 0.624 5.095 4.470 0.002 0.000 0.303 176 S C -1.404 173.175 174.600 -0.034 0.000 1.132 176 S CA -0.642 57.549 58.200 -0.016 0.000 1.046 176 S CB 1.255 64.434 63.200 -0.035 0.000 1.004 176 S HN 0.990 nan 8.310 nan 0.000 0.483 177 L N 5.192 126.404 121.223 -0.018 0.000 2.313 177 L HA 0.692 5.034 4.340 0.002 0.000 0.283 177 L C -1.023 175.791 176.870 -0.093 0.000 1.013 177 L CA 0.004 54.801 54.840 -0.072 0.000 0.816 177 L CB 1.435 43.467 42.059 -0.045 0.000 1.236 177 L HN 0.709 nan 8.230 nan 0.000 0.419 178 T N 4.805 119.264 114.554 -0.159 0.000 2.879 178 T HA 0.422 4.773 4.350 0.002 0.000 0.290 178 T C -1.111 173.479 174.700 -0.185 0.000 0.993 178 T CA -0.167 61.870 62.100 -0.105 0.000 0.975 178 T CB 0.922 69.754 68.868 -0.060 0.000 0.981 178 T HN 0.298 nan 8.240 nan 0.000 0.439 179 Y N 4.756 125.067 120.300 0.018 0.000 2.404 179 Y HA 0.374 4.925 4.550 0.002 0.000 0.344 179 Y C -1.202 174.692 175.900 -0.009 0.000 0.970 179 Y CA -2.100 55.996 58.100 -0.006 0.000 1.180 179 Y CB 0.505 38.973 38.460 0.012 0.000 1.138 179 Y HN 0.481 nan 8.280 nan 0.000 0.510 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.135 63.100 0.059 0.000 0.800 180 P CB 0.000 31.714 31.700 0.024 0.000 0.726