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 1hkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP N 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 0.000 174.728 174.700 0.046 0.000 1.109 1 T CA 0.000 62.121 62.100 0.035 0.000 1.349 1 T CB 0.000 68.887 68.868 0.031 0.000 0.612 2 E N 1.688 121.919 120.200 0.051 0.000 2.260 2 E HA 0.611 4.958 4.350 -0.004 0.000 0.266 2 E C -0.741 175.901 176.600 0.069 0.000 0.887 2 E CA -0.922 55.520 56.400 0.071 0.000 0.777 2 E CB 2.105 31.871 29.700 0.111 0.000 1.205 2 E HN 0.697 nan 8.360 nan 0.000 0.414 3 T N -0.535 114.059 114.554 0.068 0.000 2.893 3 T HA 0.653 5.000 4.350 -0.004 0.000 0.291 3 T C -0.352 174.393 174.700 0.076 0.000 1.028 3 T CA -0.647 61.494 62.100 0.067 0.000 0.995 3 T CB 1.944 70.843 68.868 0.051 0.000 1.051 3 T HN 0.173 nan 8.240 nan 0.000 0.470 4 T N 2.245 116.846 114.554 0.078 0.000 2.928 4 T HA 0.713 5.061 4.350 -0.004 0.000 0.296 4 T C -0.898 173.831 174.700 0.048 0.000 1.000 4 T CA -0.630 61.528 62.100 0.097 0.000 0.989 4 T CB 1.633 70.584 68.868 0.138 0.000 1.005 4 T HN 0.814 nan 8.240 nan 0.000 0.442 5 S N 2.262 117.992 115.700 0.050 0.000 2.588 5 S HA 0.947 5.414 4.470 -0.004 0.000 0.275 5 S C -1.365 173.256 174.600 0.036 0.000 1.130 5 S CA -0.977 57.188 58.200 -0.058 0.000 0.855 5 S CB 1.496 64.666 63.200 -0.050 0.000 1.116 5 S HN 0.778 nan 8.310 nan 0.000 0.472 6 F N -0.096 119.769 119.950 -0.141 0.000 2.744 6 F HA 0.848 5.374 4.527 -0.003 0.000 0.311 6 F C -2.259 173.469 175.800 -0.120 0.000 1.144 6 F CA -1.246 56.667 58.000 -0.145 0.000 0.938 6 F CB 0.945 39.778 39.000 -0.279 0.000 1.292 6 F HN 0.557 nan 8.300 nan 0.000 0.444 7 L N 3.233 124.546 121.223 0.151 0.000 2.493 7 L HA 0.770 5.107 4.340 -0.004 0.000 0.265 7 L C -1.912 174.996 176.870 0.062 0.000 0.954 7 L CA -0.609 54.259 54.840 0.047 0.000 0.844 7 L CB 2.111 44.159 42.059 -0.018 0.000 1.302 7 L HN 0.724 nan 8.230 nan 0.000 0.405 8 I N 4.486 125.053 120.570 -0.006 0.000 2.517 8 I HA 0.260 4.428 4.170 -0.004 0.000 0.280 8 I C 0.788 176.752 176.117 -0.254 0.000 1.061 8 I CA -0.144 61.042 61.300 -0.190 0.000 1.091 8 I CB 2.035 39.801 38.000 -0.391 0.000 1.205 8 I HN 0.780 nan 8.210 nan 0.000 0.459 9 T N 1.418 115.873 114.554 -0.165 0.000 3.043 9 T HA 0.061 4.409 4.350 -0.004 0.000 0.263 9 T C 0.541 175.176 174.700 -0.108 0.000 1.094 9 T CA 0.473 62.513 62.100 -0.100 0.000 1.127 9 T CB -0.012 68.829 68.868 -0.045 0.000 0.905 9 T HN 0.616 nan 8.240 nan 0.000 0.490 10 K N 0.055 120.347 120.400 -0.179 0.000 2.553 10 K HA 0.543 4.861 4.320 -0.004 0.000 0.250 10 K C -1.580 174.928 176.600 -0.153 0.000 0.953 10 K CA -0.951 55.287 56.287 -0.083 0.000 0.800 10 K CB 0.921 33.424 32.500 0.004 0.000 1.243 10 K HN 0.003 nan 8.250 nan 0.000 0.435 11 F N 1.382 121.370 119.950 0.063 0.000 2.389 11 F HA 0.331 4.857 4.527 -0.003 0.000 0.337 11 F C 1.164 176.999 175.800 0.057 0.000 1.112 11 F CA -0.010 58.033 58.000 0.073 0.000 1.192 11 F CB 1.762 40.812 39.000 0.083 0.000 1.185 11 F HN 0.644 nan 8.300 nan 0.000 0.552 12 S N 2.099 117.942 115.700 0.239 0.000 2.651 12 S HA 0.419 4.887 4.470 -0.004 0.000 0.291 12 S C -1.863 172.826 174.600 0.148 0.000 1.141 12 S CA -1.681 56.609 58.200 0.150 0.000 1.027 12 S CB 1.432 64.696 63.200 0.108 0.000 1.043 12 S HN 0.301 nan 8.310 nan 0.000 0.530 13 P HA 0.050 nan 4.420 nan 0.000 0.222 13 P C -0.347 176.989 177.300 0.060 0.000 1.147 13 P CA 1.035 64.174 63.100 0.064 0.000 0.790 13 P CB 0.059 31.789 31.700 0.050 0.000 0.780 14 D N -0.738 119.712 120.400 0.085 0.000 2.517 14 D HA 0.104 4.741 4.640 -0.004 0.000 0.301 14 D C -0.503 175.882 176.300 0.140 0.000 1.202 14 D CA -0.460 53.596 54.000 0.094 0.000 0.910 14 D CB -0.356 40.482 40.800 0.063 0.000 1.021 14 D HN -0.270 nan 8.370 nan 0.000 0.499 15 Q N 1.545 121.484 119.800 0.232 0.000 2.664 15 Q HA 0.144 4.481 4.340 -0.004 0.000 0.223 15 Q C 0.840 176.970 176.000 0.216 0.000 1.298 15 Q CA 0.208 56.165 55.803 0.257 0.000 0.965 15 Q CB 0.423 29.411 28.738 0.416 0.000 1.510 15 Q HN 0.405 nan 8.270 nan 0.000 0.567 16 Q N 0.868 120.736 119.800 0.114 0.000 2.437 16 Q HA -0.105 4.232 4.340 -0.004 0.000 0.210 16 Q C 0.579 176.557 176.000 -0.035 0.000 0.972 16 Q CA 0.914 56.749 55.803 0.054 0.000 0.903 16 Q CB 0.248 29.004 28.738 0.030 0.000 0.967 16 Q HN 0.642 nan 8.270 nan 0.000 0.486 17 N N -0.154 118.509 118.700 -0.061 0.000 2.322 17 N HA 0.027 4.764 4.740 -0.004 0.000 0.194 17 N C -0.077 175.254 175.510 -0.298 0.000 1.126 17 N CA 0.196 53.129 53.050 -0.195 0.000 0.845 17 N CB 0.260 38.660 38.487 -0.146 0.000 0.976 17 N HN 0.119 nan 8.380 nan 0.000 0.475 18 L N 0.527 121.609 121.223 -0.235 0.000 2.354 18 L HA 0.552 4.889 4.340 -0.004 0.000 0.269 18 L C -0.426 176.138 176.870 -0.510 0.000 1.005 18 L CA -1.014 53.580 54.840 -0.409 0.000 0.819 18 L CB 2.288 44.038 42.059 -0.515 0.000 1.311 18 L HN -0.119 nan 8.230 nan 0.000 0.423 19 I N 1.713 121.969 120.570 -0.524 0.000 2.339 19 I HA 0.325 4.492 4.170 -0.004 0.000 0.290 19 I C -0.902 174.949 176.117 -0.443 0.000 0.994 19 I CA -0.240 60.845 61.300 -0.357 0.000 1.191 19 I CB 1.230 39.104 38.000 -0.210 0.000 1.343 19 I HN 0.274 nan 8.210 nan 0.000 0.458 20 F N 4.684 124.627 119.950 -0.012 0.000 2.421 20 F HA 0.523 5.047 4.527 -0.005 0.000 0.337 20 F C 0.306 176.107 175.800 0.002 0.000 1.105 20 F CA -0.414 57.589 58.000 0.004 0.000 1.049 20 F CB 1.251 40.267 39.000 0.027 0.000 1.139 20 F HN 0.367 nan 8.300 nan 0.000 0.479 21 Q N 1.176 121.081 119.800 0.175 0.000 2.397 21 Q HA 0.595 4.933 4.340 -0.004 0.000 0.275 21 Q C 0.376 176.430 176.000 0.091 0.000 1.090 21 Q CA -0.549 55.310 55.803 0.094 0.000 0.809 21 Q CB 2.601 31.360 28.738 0.036 0.000 1.362 21 Q HN 0.900 nan 8.270 nan 0.000 0.431 22 G N 2.051 110.883 108.800 0.055 0.000 2.561 22 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.289 22 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.289 22 G C 0.024 174.959 174.900 0.058 0.000 1.169 22 G CA 0.531 45.657 45.100 0.043 0.000 0.980 22 G HN 0.722 nan 8.290 nan 0.000 0.550 23 D N 2.079 122.523 120.400 0.073 0.000 2.349 23 D HA 0.316 4.953 4.640 -0.004 0.000 0.224 23 D C 1.584 177.998 176.300 0.190 0.000 1.029 23 D CA 1.006 55.060 54.000 0.090 0.000 0.879 23 D CB -0.543 40.310 40.800 0.089 0.000 0.906 23 D HN 0.765 nan 8.370 nan 0.000 0.528 24 G N 0.745 109.666 108.800 0.203 0.000 2.305 24 G HA2 0.302 4.259 3.960 -0.004 0.000 0.243 24 G HA3 0.302 4.259 3.960 -0.004 0.000 0.243 24 G C -0.461 174.586 174.900 0.246 0.000 1.288 24 G CA 0.205 45.475 45.100 0.283 0.000 0.901 24 G HN 0.179 nan 8.290 nan 0.000 0.516 25 Y N -0.977 119.223 120.300 -0.167 0.000 2.741 25 Y HA 0.673 5.221 4.550 -0.004 0.000 0.339 25 Y C -0.347 175.335 175.900 -0.364 0.000 1.226 25 Y CA -1.257 56.488 58.100 -0.591 0.000 1.072 25 Y CB 0.447 38.670 38.460 -0.394 0.000 1.331 25 Y HN 0.757 nan 8.280 nan 0.000 0.453 26 T N -0.243 113.993 114.554 -0.530 0.000 2.895 26 T HA 0.750 5.097 4.350 -0.004 0.000 0.283 26 T C -0.561 173.979 174.700 -0.267 0.000 1.014 26 T CA -0.273 61.614 62.100 -0.355 0.000 1.037 26 T CB 1.702 70.540 68.868 -0.049 0.000 1.006 26 T HN 1.217 nan 8.240 nan 0.000 0.468 27 T N 1.132 115.551 114.554 -0.225 0.000 3.128 27 T HA 0.350 4.698 4.350 -0.004 0.000 0.363 27 T C -1.265 173.413 174.700 -0.038 0.000 1.610 27 T CA -0.772 61.282 62.100 -0.077 0.000 1.126 27 T CB 0.401 69.253 68.868 -0.028 0.000 1.416 27 T HN 0.755 nan 8.240 nan 0.000 0.480 28 K N 3.090 123.502 120.400 0.018 0.000 3.071 28 K HA -0.190 4.127 4.320 -0.004 0.000 0.265 28 K C 0.399 177.030 176.600 0.051 0.000 1.060 28 K CA 1.528 57.833 56.287 0.031 0.000 0.767 28 K CB -1.779 30.733 32.500 0.021 0.000 1.241 28 K HN 1.053 nan 8.250 nan 0.000 0.486 29 E N -1.947 118.302 120.200 0.081 0.000 3.801 29 E HA -0.275 4.072 4.350 -0.004 0.000 0.319 29 E C 0.207 176.946 176.600 0.231 0.000 0.784 29 E CA 2.013 58.500 56.400 0.145 0.000 1.183 29 E CB -0.622 29.142 29.700 0.107 0.000 1.601 29 E HN 0.769 nan 8.360 nan 0.000 0.441 30 K N 0.511 120.979 120.400 0.113 0.000 2.295 30 K HA 0.622 4.939 4.320 -0.004 0.000 0.239 30 K C -0.723 175.728 176.600 -0.249 0.000 0.991 30 K CA -1.006 55.306 56.287 0.042 0.000 0.845 30 K CB 1.802 34.302 32.500 -0.001 0.000 1.197 30 K HN -0.018 nan 8.250 nan 0.000 0.441 31 L N 1.483 122.397 121.223 -0.514 0.000 2.262 31 L HA 0.346 4.684 4.340 -0.004 0.000 0.288 31 L C -1.162 175.520 176.870 -0.313 0.000 1.035 31 L CA 0.324 54.792 54.840 -0.620 0.000 0.820 31 L CB 1.330 42.764 42.059 -1.043 0.000 1.204 31 L HN 0.744 nan 8.230 nan 0.000 0.424 32 T N 6.703 121.045 114.554 -0.353 0.000 2.733 32 T HA 0.356 4.704 4.350 -0.004 0.000 0.294 32 T C 1.384 176.050 174.700 -0.056 0.000 0.956 32 T CA -0.244 61.719 62.100 -0.229 0.000 0.987 32 T CB 0.857 69.478 68.868 -0.411 0.000 0.920 32 T HN 0.587 nan 8.240 nan 0.000 0.470 33 L N 2.544 123.799 121.223 0.054 0.000 2.145 33 L HA 0.193 4.530 4.340 -0.004 0.000 0.201 33 L C 1.482 178.430 176.870 0.130 0.000 1.075 33 L CA 0.473 55.382 54.840 0.115 0.000 0.773 33 L CB 0.057 42.207 42.059 0.153 0.000 0.936 33 L HN 0.666 nan 8.230 nan 0.000 0.451 34 T N -2.809 111.822 114.554 0.129 0.000 2.916 34 T HA 0.410 4.757 4.350 -0.004 0.000 0.305 34 T C -0.641 174.128 174.700 0.115 0.000 1.119 34 T CA -0.965 61.208 62.100 0.122 0.000 1.008 34 T CB 2.627 71.560 68.868 0.108 0.000 1.129 34 T HN -0.103 nan 8.240 nan 0.000 0.480 35 K N 0.740 121.206 120.400 0.111 0.000 2.362 35 K HA 0.700 5.018 4.320 -0.004 0.000 0.245 35 K C 0.472 177.114 176.600 0.071 0.000 1.040 35 K CA -0.810 55.533 56.287 0.093 0.000 0.961 35 K CB 0.582 33.138 32.500 0.093 0.000 1.252 35 K HN 0.780 nan 8.250 nan 0.000 0.503 36 A N 1.514 124.367 122.820 0.056 0.000 3.037 36 A HA 0.274 4.591 4.320 -0.004 0.000 0.272 36 A C -0.227 177.376 177.584 0.032 0.000 1.723 36 A CA -0.328 51.734 52.037 0.042 0.000 1.413 36 A CB -1.254 17.765 19.000 0.031 0.000 1.112 36 A HN 0.396 nan 8.150 nan 0.000 0.606 37 V N -1.783 118.151 119.914 0.034 0.000 3.102 37 V HA 0.621 4.739 4.120 -0.004 0.000 0.312 37 V C -0.373 175.732 176.094 0.019 0.000 1.135 37 V CA -1.417 60.897 62.300 0.024 0.000 1.022 37 V CB 1.512 33.349 31.823 0.023 0.000 1.056 37 V HN 0.479 nan 8.190 nan 0.000 0.436 38 K N 0.682 121.088 120.400 0.011 0.000 2.107 38 K HA 0.410 4.728 4.320 -0.004 0.000 0.251 38 K C 0.107 176.710 176.600 0.004 0.000 1.012 38 K CA 0.015 56.303 56.287 0.003 0.000 0.920 38 K CB 0.076 32.575 32.500 -0.002 0.000 1.033 38 K HN 0.912 nan 8.250 nan 0.000 0.478 39 N N 0.339 119.037 118.700 -0.002 0.000 2.678 39 N HA -0.223 4.515 4.740 -0.004 0.000 0.268 39 N C -1.058 174.460 175.510 0.012 0.000 1.010 39 N CA 0.854 53.907 53.050 0.004 0.000 0.784 39 N CB -0.562 37.926 38.487 0.003 0.000 0.905 39 N HN 0.472 nan 8.380 nan 0.000 0.552 40 T N -1.258 113.308 114.554 0.020 0.000 2.865 40 T HA 0.784 5.132 4.350 -0.004 0.000 0.294 40 T C -1.441 173.278 174.700 0.033 0.000 1.119 40 T CA -0.569 61.545 62.100 0.025 0.000 1.007 40 T CB 1.873 70.758 68.868 0.029 0.000 1.225 40 T HN 0.084 nan 8.240 nan 0.000 0.515 41 V N 0.693 120.625 119.914 0.031 0.000 2.971 41 V HA 0.951 5.068 4.120 -0.004 0.000 0.309 41 V C -0.592 175.527 176.094 0.041 0.000 1.130 41 V CA 0.177 62.495 62.300 0.030 0.000 0.964 41 V CB 1.839 33.664 31.823 0.004 0.000 1.029 41 V HN 1.199 nan 8.190 nan 0.000 0.427 42 G N 5.234 114.064 108.800 0.051 0.000 2.731 42 G HA2 0.780 4.737 3.960 -0.004 0.000 0.298 42 G HA3 0.780 4.737 3.960 -0.004 0.000 0.298 42 G C -1.548 173.388 174.900 0.061 0.000 1.424 42 G CA -0.842 44.303 45.100 0.075 0.000 1.029 42 G HN 0.797 nan 8.290 nan 0.000 0.518 43 R N -0.032 120.513 120.500 0.075 0.000 2.771 43 R HA 0.817 5.155 4.340 -0.004 0.000 0.274 43 R C -1.168 175.168 176.300 0.060 0.000 0.987 43 R CA -1.014 55.124 56.100 0.064 0.000 0.908 43 R CB 2.711 33.045 30.300 0.057 0.000 1.213 43 R HN 0.799 nan 8.270 nan 0.000 0.468 44 A N 2.352 125.165 122.820 -0.011 0.000 2.408 44 A HA 0.661 4.979 4.320 -0.004 0.000 0.295 44 A C -1.457 176.010 177.584 -0.196 0.000 1.040 44 A CA -0.594 51.352 52.037 -0.152 0.000 0.707 44 A CB 1.047 19.956 19.000 -0.151 0.000 1.235 44 A HN 0.419 nan 8.150 nan 0.000 0.418 45 L N 1.213 122.289 121.223 -0.246 0.000 2.341 45 L HA 0.467 4.804 4.340 -0.004 0.000 0.267 45 L C -0.258 176.491 176.870 -0.202 0.000 1.009 45 L CA -0.562 54.144 54.840 -0.224 0.000 0.819 45 L CB 1.555 43.504 42.059 -0.183 0.000 1.323 45 L HN 0.721 nan 8.230 nan 0.000 0.425 46 Y N 0.425 120.558 120.300 -0.278 0.000 2.442 46 Y HA -0.037 4.511 4.550 -0.003 0.000 0.330 46 Y C 1.720 177.466 175.900 -0.257 0.000 1.129 46 Y CA 0.685 58.589 58.100 -0.327 0.000 1.365 46 Y CB 1.481 39.744 38.460 -0.328 0.000 1.233 46 Y HN 0.826 nan 8.280 nan 0.000 0.529 47 S N 2.946 118.145 115.700 -0.836 0.000 2.365 47 S HA -0.194 4.273 4.470 -0.004 0.000 0.225 47 S C 0.994 175.293 174.600 -0.501 0.000 1.039 47 S CA 1.406 59.241 58.200 -0.609 0.000 1.033 47 S CB -0.422 62.431 63.200 -0.580 0.000 0.887 47 S HN 0.659 nan 8.310 nan 0.000 0.447 48 S N 2.099 117.394 115.700 -0.674 0.000 2.523 48 S HA 0.482 4.949 4.470 -0.004 0.000 0.275 48 S C -2.675 171.877 174.600 -0.079 0.000 1.281 48 S CA -1.692 56.343 58.200 -0.274 0.000 1.050 48 S CB 0.591 63.700 63.200 -0.152 0.000 0.937 48 S HN 0.223 nan 8.310 nan 0.000 0.492 49 P HA 0.212 nan 4.420 nan 0.000 0.269 49 P C -0.817 176.488 177.300 0.008 0.000 1.209 49 P CA -0.282 62.791 63.100 -0.046 0.000 0.776 49 P CB 0.283 31.934 31.700 -0.081 0.000 0.876 50 I N 1.731 122.311 120.570 0.017 0.000 2.441 50 I HA 0.202 4.369 4.170 -0.004 0.000 0.295 50 I C 0.472 176.627 176.117 0.063 0.000 0.994 50 I CA -0.441 60.892 61.300 0.054 0.000 1.144 50 I CB 0.913 38.936 38.000 0.038 0.000 1.314 50 I HN 0.459 nan 8.210 nan 0.000 0.445 51 H N 4.964 124.016 119.070 -0.030 0.000 2.872 51 H HA 0.208 4.762 4.556 -0.005 0.000 0.273 51 H C 0.638 175.954 175.328 -0.019 0.000 1.205 51 H CA -0.333 55.679 56.048 -0.061 0.000 1.342 51 H CB 1.162 30.898 29.762 -0.043 0.000 1.469 51 H HN 0.515 nan 8.280 nan 0.000 0.487 52 I N 5.956 126.569 120.570 0.072 0.000 2.852 52 I HA 0.003 4.170 4.170 -0.004 0.000 0.264 52 I C -0.148 176.096 176.117 0.212 0.000 1.179 52 I CA 0.357 61.719 61.300 0.103 0.000 1.480 52 I CB 0.215 38.274 38.000 0.098 0.000 1.111 52 I HN 0.531 nan 8.210 nan 0.000 0.441 53 W N -0.786 120.498 121.300 -0.027 0.000 3.213 53 W HA 0.428 5.085 4.660 -0.005 0.000 0.318 53 W C -1.629 174.815 176.519 -0.125 0.000 1.248 53 W CA -1.140 56.172 57.345 -0.056 0.000 1.187 53 W CB 0.349 29.819 29.460 0.017 0.000 1.403 53 W HN -0.231 nan 8.180 nan 0.000 0.556 54 D N 2.523 123.022 120.400 0.165 0.000 2.349 54 D HA 0.243 4.881 4.640 -0.004 0.000 0.232 54 D C 1.190 177.647 176.300 0.262 0.000 1.071 54 D CA -0.339 53.682 54.000 0.035 0.000 0.832 54 D CB 1.793 42.575 40.800 -0.030 0.000 1.086 54 D HN 0.485 nan 8.370 nan 0.000 0.504 55 R N 3.068 123.656 120.500 0.147 0.000 2.083 55 R HA -0.171 4.166 4.340 -0.004 0.000 0.237 55 R C 1.620 178.038 176.300 0.197 0.000 1.137 55 R CA 1.553 57.805 56.100 0.254 0.000 0.951 55 R CB 0.078 30.433 30.300 0.093 0.000 0.851 55 R HN 0.647 nan 8.270 nan 0.000 0.434 56 E N -0.606 119.668 120.200 0.123 0.000 2.038 56 E HA -0.191 4.156 4.350 -0.004 0.000 0.195 56 E C 1.570 178.225 176.600 0.093 0.000 1.000 56 E CA 2.137 58.593 56.400 0.094 0.000 0.803 56 E CB -0.021 29.721 29.700 0.069 0.000 0.750 56 E HN 0.520 nan 8.360 nan 0.000 0.448 57 T N -3.838 110.773 114.554 0.095 0.000 3.057 57 T HA 0.250 4.598 4.350 -0.004 0.000 0.254 57 T C 1.445 176.202 174.700 0.094 0.000 1.094 57 T CA 0.698 62.846 62.100 0.080 0.000 1.088 57 T CB 0.552 69.457 68.868 0.062 0.000 0.934 57 T HN 0.395 nan 8.240 nan 0.000 0.497 58 G N 1.739 110.627 108.800 0.145 0.000 2.162 58 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.260 58 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.260 58 G C -0.062 174.912 174.900 0.124 0.000 0.976 58 G CA -0.066 45.118 45.100 0.139 0.000 0.655 58 G HN 0.615 nan 8.290 nan 0.000 0.533 59 N N -0.198 118.579 118.700 0.129 0.000 2.508 59 N HA 0.478 5.215 4.740 -0.004 0.000 0.264 59 N C 0.193 175.805 175.510 0.170 0.000 1.216 59 N CA 0.121 53.238 53.050 0.111 0.000 0.943 59 N CB 1.683 40.214 38.487 0.074 0.000 1.113 59 N HN 0.164 nan 8.380 nan 0.000 0.447 60 V N 0.782 120.798 119.914 0.170 0.000 2.628 60 V HA 0.605 4.722 4.120 -0.004 0.000 0.306 60 V C 0.252 176.493 176.094 0.245 0.000 1.045 60 V CA -1.159 61.291 62.300 0.248 0.000 0.905 60 V CB 1.647 33.631 31.823 0.268 0.000 0.997 60 V HN 0.764 nan 8.190 nan 0.000 0.436 61 A N 3.605 126.590 122.820 0.276 0.000 2.371 61 A HA 0.493 4.810 4.320 -0.004 0.000 0.257 61 A C 0.137 177.961 177.584 0.401 0.000 1.089 61 A CA -0.397 51.803 52.037 0.272 0.000 0.794 61 A CB 0.027 19.170 19.000 0.239 0.000 1.029 61 A HN 0.820 nan 8.150 nan 0.000 0.488 62 N N 0.463 119.331 118.700 0.280 0.000 2.509 62 N HA 0.670 5.407 4.740 -0.004 0.000 0.287 62 N C -0.842 174.850 175.510 0.302 0.000 1.121 62 N CA 0.258 53.445 53.050 0.228 0.000 0.977 62 N CB 1.245 39.776 38.487 0.073 0.000 1.167 62 N HN 0.622 nan 8.380 nan 0.000 0.476 63 F N -1.460 118.606 119.950 0.193 0.000 2.668 63 F HA 0.714 5.238 4.527 -0.005 0.000 0.309 63 F C -1.309 174.540 175.800 0.081 0.000 1.117 63 F CA -1.107 56.961 58.000 0.114 0.000 0.951 63 F CB 1.177 40.248 39.000 0.117 0.000 1.323 63 F HN 0.148 nan 8.300 nan 0.000 0.451 64 V N 1.143 121.194 119.914 0.228 0.000 2.777 64 V HA 0.750 4.867 4.120 -0.004 0.000 0.306 64 V C -1.559 174.584 176.094 0.082 0.000 1.112 64 V CA 0.087 62.431 62.300 0.074 0.000 0.917 64 V CB 2.028 33.836 31.823 -0.025 0.000 1.018 64 V HN 1.234 nan 8.190 nan 0.000 0.426 65 T N 4.198 118.764 114.554 0.021 0.000 2.893 65 T HA 0.788 5.135 4.350 -0.004 0.000 0.293 65 T C -0.778 173.867 174.700 -0.092 0.000 1.027 65 T CA 0.186 62.242 62.100 -0.074 0.000 0.988 65 T CB 1.448 70.194 68.868 -0.205 0.000 1.043 65 T HN 1.434 nan 8.240 nan 0.000 0.461 66 S N 3.508 119.177 115.700 -0.051 0.000 2.541 66 S HA 0.915 5.383 4.470 -0.004 0.000 0.280 66 S C -1.071 173.564 174.600 0.059 0.000 1.112 66 S CA -0.805 57.328 58.200 -0.113 0.000 0.925 66 S CB 1.185 64.316 63.200 -0.115 0.000 1.067 66 S HN 0.821 nan 8.310 nan 0.000 0.479 67 F N -1.600 118.343 119.950 -0.011 0.000 2.713 67 F HA 0.812 5.337 4.527 -0.004 0.000 0.311 67 F C -1.023 174.813 175.800 0.061 0.000 1.141 67 F CA -0.911 57.123 58.000 0.056 0.000 0.939 67 F CB 1.213 40.288 39.000 0.126 0.000 1.325 67 F HN 0.458 nan 8.300 nan 0.000 0.453 68 T N 2.780 117.528 114.554 0.323 0.000 2.786 68 T HA 0.635 4.982 4.350 -0.004 0.000 0.283 68 T C -1.200 173.660 174.700 0.266 0.000 0.992 68 T CA -0.428 61.771 62.100 0.165 0.000 0.954 68 T CB 0.729 69.642 68.868 0.075 0.000 0.934 68 T HN 0.658 nan 8.240 nan 0.000 0.440 69 F N 1.713 121.646 119.950 -0.028 0.000 2.593 69 F HA 0.946 5.470 4.527 -0.005 0.000 0.320 69 F C -1.451 174.269 175.800 -0.134 0.000 1.060 69 F CA -1.220 56.691 58.000 -0.148 0.000 0.940 69 F CB 1.251 39.938 39.000 -0.523 0.000 1.268 69 F HN 0.252 nan 8.300 nan 0.000 0.475 70 V N 3.372 123.200 119.914 -0.143 0.000 2.709 70 V HA 0.456 4.573 4.120 -0.004 0.000 0.308 70 V C -0.521 175.590 176.094 0.028 0.000 1.062 70 V CA -0.788 61.420 62.300 -0.153 0.000 0.901 70 V CB 1.999 33.793 31.823 -0.049 0.000 1.003 70 V HN 0.769 nan 8.190 nan 0.000 0.425 71 I N 4.072 124.674 120.570 0.052 0.000 2.382 71 I HA 0.436 4.603 4.170 -0.004 0.000 0.286 71 I C -0.538 175.627 176.117 0.080 0.000 1.002 71 I CA -0.424 60.964 61.300 0.146 0.000 1.135 71 I CB 1.541 39.700 38.000 0.265 0.000 1.288 71 I HN 0.558 nan 8.210 nan 0.000 0.448 72 N N 6.263 125.004 118.700 0.068 0.000 2.511 72 N HA 0.528 5.265 4.740 -0.004 0.000 0.249 72 N C -0.651 174.877 175.510 0.031 0.000 0.971 72 N CA -0.205 52.866 53.050 0.035 0.000 0.938 72 N CB 2.174 40.678 38.487 0.028 0.000 1.131 72 N HN 0.616 nan 8.380 nan 0.000 0.505 73 A N 2.927 125.753 122.820 0.010 0.000 2.320 73 A HA 0.602 4.919 4.320 -0.004 0.000 0.334 73 A C -1.254 176.304 177.584 -0.043 0.000 1.147 73 A CA -1.331 50.699 52.037 -0.012 0.000 0.820 73 A CB 0.911 19.897 19.000 -0.023 0.000 1.218 73 A HN 0.352 nan 8.150 nan 0.000 0.482 74 P HA -0.083 nan 4.420 nan 0.000 0.222 74 P C -0.166 177.062 177.300 -0.119 0.000 1.147 74 P CA 1.524 64.581 63.100 -0.071 0.000 0.790 74 P CB -0.144 31.515 31.700 -0.069 0.000 0.780 75 N N -3.133 115.447 118.700 -0.201 0.000 3.308 75 N HA 0.142 4.880 4.740 -0.004 0.000 0.276 75 N C 0.010 175.364 175.510 -0.260 0.000 1.533 75 N CA -0.688 52.200 53.050 -0.271 0.000 0.878 75 N CB -0.061 38.097 38.487 -0.548 0.000 1.566 75 N HN -0.362 nan 8.380 nan 0.000 0.546 76 S N -1.792 113.797 115.700 -0.186 0.000 2.548 76 S HA 0.109 4.577 4.470 -0.004 0.000 0.215 76 S C 0.423 175.007 174.600 -0.026 0.000 0.976 76 S CA 0.272 58.424 58.200 -0.081 0.000 0.908 76 S CB -0.498 62.694 63.200 -0.012 0.000 0.781 76 S HN 0.579 nan 8.310 nan 0.000 0.519 77 Y N -0.416 119.890 120.300 0.010 0.000 2.441 77 Y HA 0.525 5.073 4.550 -0.004 0.000 0.288 77 Y C 0.387 176.319 175.900 0.054 0.000 1.118 77 Y CA -0.306 57.805 58.100 0.019 0.000 1.215 77 Y CB -0.437 38.031 38.460 0.013 0.000 1.118 77 Y HN 0.069 nan 8.280 nan 0.000 0.547 78 N N 1.771 120.337 118.700 -0.223 0.000 2.955 78 N HA 0.351 5.088 4.740 -0.004 0.000 0.242 78 N C -1.448 174.058 175.510 -0.006 0.000 1.123 78 N CA 0.006 53.048 53.050 -0.013 0.000 0.949 78 N CB 1.732 40.211 38.487 -0.012 0.000 1.214 78 N HN 0.045 nan 8.380 nan 0.000 0.504 79 V N 0.352 120.323 119.914 0.095 0.000 2.604 79 V HA 0.958 5.075 4.120 -0.004 0.000 0.305 79 V C -0.145 176.076 176.094 0.213 0.000 1.043 79 V CA -0.879 61.484 62.300 0.104 0.000 0.888 79 V CB 1.687 33.553 31.823 0.071 0.000 0.995 79 V HN 0.569 nan 8.190 nan 0.000 0.429 80 A N 2.318 125.227 122.820 0.149 0.000 2.597 80 A HA 0.631 4.949 4.320 -0.004 0.000 0.292 80 A C -0.338 177.308 177.584 0.103 0.000 1.057 80 A CA -0.360 51.757 52.037 0.134 0.000 0.674 80 A CB 1.636 20.567 19.000 -0.115 0.000 1.278 80 A HN 0.676 nan 8.150 nan 0.000 0.416 81 D N -0.213 120.264 120.400 0.128 0.000 2.463 81 D HA 0.410 5.047 4.640 -0.004 0.000 0.237 81 D C 0.902 177.364 176.300 0.270 0.000 1.013 81 D CA 1.790 55.896 54.000 0.176 0.000 0.910 81 D CB 1.332 42.208 40.800 0.126 0.000 1.080 81 D HN 1.268 nan 8.370 nan 0.000 0.498 82 G N 0.156 109.120 108.800 0.273 0.000 2.352 82 G HA2 0.256 4.213 3.960 -0.004 0.000 0.283 82 G HA3 0.256 4.213 3.960 -0.004 0.000 0.283 82 G C -2.124 173.006 174.900 0.384 0.000 1.308 82 G CA -0.777 44.543 45.100 0.366 0.000 0.892 82 G HN 0.069 nan 8.290 nan 0.000 0.504 83 F N 0.757 120.837 119.950 0.217 0.000 2.601 83 F HA 0.815 5.339 4.527 -0.005 0.000 0.309 83 F C -0.099 175.827 175.800 0.209 0.000 1.089 83 F CA 0.307 58.385 58.000 0.130 0.000 0.940 83 F CB 2.414 41.400 39.000 -0.023 0.000 1.273 83 F HN 1.110 nan 8.300 nan 0.000 0.450 84 T N 2.109 116.417 114.554 -0.410 0.000 2.896 84 T HA 0.612 4.959 4.350 -0.004 0.000 0.297 84 T C -1.613 172.876 174.700 -0.352 0.000 1.108 84 T CA -0.654 61.366 62.100 -0.133 0.000 1.004 84 T CB 1.610 70.479 68.868 0.002 0.000 1.159 84 T HN 0.716 nan 8.240 nan 0.000 0.499 85 F N 3.545 123.453 119.950 -0.069 0.000 2.458 85 F HA 0.759 5.285 4.527 -0.002 0.000 0.336 85 F C -1.366 174.465 175.800 0.052 0.000 1.114 85 F CA -1.436 56.497 58.000 -0.112 0.000 0.987 85 F CB 1.095 40.156 39.000 0.103 0.000 1.130 85 F HN 0.777 nan 8.300 nan 0.000 0.458 86 F N 4.778 124.117 119.950 -1.018 0.000 2.626 86 F HA 0.799 5.324 4.527 -0.003 0.000 0.311 86 F C -2.029 173.304 175.800 -0.779 0.000 1.088 86 F CA -1.639 55.936 58.000 -0.709 0.000 0.949 86 F CB 1.260 39.992 39.000 -0.447 0.000 1.322 86 F HN 0.276 nan 8.300 nan 0.000 0.461 87 I N 2.388 122.802 120.570 -0.261 0.000 2.418 87 I HA 0.798 4.965 4.170 -0.004 0.000 0.287 87 I C -0.385 175.730 176.117 -0.003 0.000 1.008 87 I CA -0.736 60.424 61.300 -0.232 0.000 1.104 87 I CB 1.497 39.382 38.000 -0.192 0.000 1.264 87 I HN 1.029 nan 8.210 nan 0.000 0.438 88 A N 6.605 129.435 122.820 0.016 0.000 2.567 88 A HA 0.917 5.234 4.320 -0.004 0.000 0.289 88 A C -2.825 174.757 177.584 -0.003 0.000 1.177 88 A CA -1.401 50.658 52.037 0.037 0.000 0.694 88 A CB 0.801 19.857 19.000 0.092 0.000 1.292 88 A HN 0.441 nan 8.150 nan 0.000 0.425 89 P HA 0.221 nan 4.420 nan 0.000 0.268 89 P C 1.098 178.377 177.300 -0.035 0.000 1.208 89 P CA -0.296 62.789 63.100 -0.025 0.000 0.777 89 P CB 0.438 32.120 31.700 -0.030 0.000 0.875 90 V N 0.267 120.151 119.914 -0.049 0.000 2.252 90 V HA -0.217 3.900 4.120 -0.004 0.000 0.249 90 V C 0.995 177.055 176.094 -0.057 0.000 1.056 90 V CA 2.167 64.431 62.300 -0.060 0.000 1.022 90 V CB -0.763 31.017 31.823 -0.072 0.000 0.641 90 V HN 0.631 nan 8.190 nan 0.000 0.445 91 D N 0.305 120.673 120.400 -0.054 0.000 2.518 91 D HA 0.248 4.886 4.640 -0.004 0.000 0.230 91 D C -0.128 176.142 176.300 -0.051 0.000 1.138 91 D CA 0.103 54.072 54.000 -0.053 0.000 0.964 91 D CB 0.399 41.168 40.800 -0.052 0.000 1.011 91 D HN 0.316 nan 8.370 nan 0.000 0.517 92 T N 1.576 116.102 114.554 -0.047 0.000 2.823 92 T HA 0.494 4.842 4.350 -0.004 0.000 0.279 92 T C -0.248 174.414 174.700 -0.064 0.000 0.998 92 T CA -0.641 61.423 62.100 -0.060 0.000 0.994 92 T CB 1.041 69.880 68.868 -0.048 0.000 0.960 92 T HN 0.093 nan 8.240 nan 0.000 0.448 93 K N 3.488 123.835 120.400 -0.088 0.000 2.258 93 K HA 0.548 4.865 4.320 -0.004 0.000 0.236 93 K C -2.659 173.866 176.600 -0.125 0.000 1.008 93 K CA -2.476 53.760 56.287 -0.084 0.000 0.869 93 K CB 1.397 33.855 32.500 -0.071 0.000 1.171 93 K HN 0.383 nan 8.250 nan 0.000 0.447 94 P HA -0.018 nan 4.420 nan 0.000 0.264 94 P C -0.570 176.636 177.300 -0.156 0.000 1.193 94 P CA 0.196 63.210 63.100 -0.144 0.000 0.763 94 P CB 0.618 32.264 31.700 -0.089 0.000 0.810 95 Q N 0.944 120.619 119.800 -0.208 0.000 2.270 95 Q HA 0.262 4.599 4.340 -0.004 0.000 0.167 95 Q C 0.212 176.126 176.000 -0.144 0.000 1.023 95 Q CA -0.279 55.409 55.803 -0.193 0.000 1.070 95 Q CB -0.428 28.155 28.738 -0.258 0.000 1.504 95 Q HN 0.315 nan 8.270 nan 0.000 0.536 96 T N 1.103 115.566 114.554 -0.152 0.000 2.933 96 T HA 0.193 4.541 4.350 -0.004 0.000 0.306 96 T C 0.550 175.255 174.700 0.009 0.000 1.045 96 T CA 0.419 62.448 62.100 -0.119 0.000 1.143 96 T CB 0.162 68.835 68.868 -0.325 0.000 1.003 96 T HN 0.572 nan 8.240 nan 0.000 0.540 97 G N 1.156 109.982 108.800 0.045 0.000 2.504 97 G HA2 0.567 4.524 3.960 -0.004 0.000 0.257 97 G HA3 0.567 4.524 3.960 -0.004 0.000 0.257 97 G C 0.886 175.891 174.900 0.176 0.000 1.451 97 G CA -0.093 45.056 45.100 0.081 0.000 1.059 97 G HN 1.168 nan 8.290 nan 0.000 0.550 98 G N -0.762 108.109 108.800 0.119 0.000 2.611 98 G HA2 0.007 3.965 3.960 -0.004 0.000 0.301 98 G HA3 0.007 3.965 3.960 -0.004 0.000 0.301 98 G C 1.501 176.486 174.900 0.143 0.000 1.233 98 G CA 1.039 46.204 45.100 0.108 0.000 0.993 98 G HN 1.801 nan 8.290 nan 0.000 0.553 99 G N -1.305 107.590 108.800 0.158 0.000 2.535 99 G HA2 0.089 4.047 3.960 -0.004 0.000 0.218 99 G HA3 0.089 4.047 3.960 -0.004 0.000 0.218 99 G C 1.325 176.309 174.900 0.140 0.000 1.122 99 G CA 1.654 46.886 45.100 0.219 0.000 0.769 99 G HN 0.626 nan 8.290 nan 0.000 0.549 100 Y N -0.285 120.132 120.300 0.195 0.000 2.529 100 Y HA 0.304 4.851 4.550 -0.005 0.000 0.290 100 Y C 1.616 177.547 175.900 0.052 0.000 1.177 100 Y CA -0.321 57.818 58.100 0.065 0.000 1.305 100 Y CB 0.036 38.493 38.460 -0.004 0.000 1.047 100 Y HN 0.016 nan 8.280 nan 0.000 0.522 101 L N -0.529 120.794 121.223 0.166 0.000 4.179 101 L HA -0.354 3.984 4.340 -0.004 0.000 0.418 101 L C 1.420 178.263 176.870 -0.046 0.000 1.168 101 L CA 0.749 55.636 54.840 0.077 0.000 0.972 101 L CB -2.171 39.945 42.059 0.096 0.000 2.005 101 L HN 0.485 nan 8.230 nan 0.000 0.935 102 G N -0.958 107.812 108.800 -0.050 0.000 2.155 102 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.257 102 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.257 102 G C 0.550 175.226 174.900 -0.373 0.000 0.983 102 G CA 0.770 45.769 45.100 -0.167 0.000 0.676 102 G HN 1.088 nan 8.290 nan 0.000 0.528 103 V N -5.125 114.510 119.914 -0.465 0.000 3.497 103 V HA 0.733 4.851 4.120 -0.004 0.000 0.272 103 V C 0.559 176.048 176.094 -1.010 0.000 1.474 103 V CA 0.086 61.860 62.300 -0.876 0.000 1.025 103 V CB -0.221 30.877 31.823 -1.209 0.000 0.820 103 V HN 0.292 nan 8.190 nan 0.000 0.437 104 F N 0.828 120.684 119.950 -0.157 0.000 2.640 104 F HA 0.677 5.201 4.527 -0.005 0.000 0.324 104 F C 0.844 176.537 175.800 -0.178 0.000 1.077 104 F CA -1.111 56.804 58.000 -0.141 0.000 0.965 104 F CB 1.495 40.432 39.000 -0.105 0.000 1.351 104 F HN -0.259 nan 8.300 nan 0.000 0.487 105 N N -0.438 118.240 118.700 -0.037 0.000 2.159 105 N HA 0.115 4.853 4.740 -0.004 0.000 0.217 105 N C -0.759 174.522 175.510 -0.382 0.000 1.223 105 N CA 0.261 53.113 53.050 -0.330 0.000 0.896 105 N CB 1.106 39.458 38.487 -0.226 0.000 1.064 105 N HN 0.574 nan 8.380 nan 0.000 0.518 106 S N -1.535 114.096 115.700 -0.116 0.000 2.611 106 S HA 0.644 5.111 4.470 -0.004 0.000 0.268 106 S C -0.114 174.448 174.600 -0.063 0.000 1.156 106 S CA -0.454 57.734 58.200 -0.019 0.000 0.817 106 S CB 1.487 64.660 63.200 -0.046 0.000 1.122 106 S HN -0.045 nan 8.310 nan 0.000 0.466 107 A N 0.159 122.934 122.820 -0.075 0.000 2.275 107 A HA 0.353 4.670 4.320 -0.004 0.000 0.212 107 A C 0.665 178.206 177.584 -0.070 0.000 1.201 107 A CA 0.212 52.147 52.037 -0.170 0.000 0.843 107 A CB -0.627 18.354 19.000 -0.032 0.000 0.873 107 A HN 0.831 nan 8.150 nan 0.000 0.492 108 E N -1.068 119.115 120.200 -0.028 0.000 2.242 108 E HA 0.342 4.689 4.350 -0.004 0.000 0.275 108 E C -1.003 175.607 176.600 0.016 0.000 1.002 108 E CA -1.007 55.404 56.400 0.018 0.000 0.841 108 E CB 0.686 30.410 29.700 0.039 0.000 1.109 108 E HN 0.245 nan 8.360 nan 0.000 0.394 109 Y N 2.266 122.532 120.300 -0.057 0.000 2.745 109 Y HA -0.030 4.517 4.550 -0.005 0.000 0.335 109 Y C -0.476 175.405 175.900 -0.031 0.000 1.212 109 Y CA 0.728 58.795 58.100 -0.055 0.000 1.535 109 Y CB 0.443 38.879 38.460 -0.040 0.000 1.220 109 Y HN 0.528 nan 8.280 nan 0.000 0.531 110 D N 5.668 125.898 120.400 -0.283 0.000 2.454 110 D HA 0.120 4.757 4.640 -0.004 0.000 0.247 110 D C 0.436 176.581 176.300 -0.259 0.000 1.129 110 D CA -0.655 53.252 54.000 -0.155 0.000 0.877 110 D CB 1.090 41.829 40.800 -0.101 0.000 1.082 110 D HN 0.693 nan 8.370 nan 0.000 0.537 111 K N 0.834 121.175 120.400 -0.098 0.000 2.280 111 K HA -0.139 4.178 4.320 -0.004 0.000 0.202 111 K C 1.480 178.061 176.600 -0.032 0.000 1.047 111 K CA 1.653 57.915 56.287 -0.041 0.000 0.942 111 K CB -0.447 32.143 32.500 0.150 0.000 0.739 111 K HN 0.303 nan 8.250 nan 0.000 0.457 112 T N -2.690 111.846 114.554 -0.030 0.000 2.995 112 T HA -0.047 4.300 4.350 -0.004 0.000 0.269 112 T C 1.758 176.436 174.700 -0.037 0.000 1.091 112 T CA 1.326 63.414 62.100 -0.021 0.000 1.128 112 T CB -0.696 68.162 68.868 -0.018 0.000 0.891 112 T HN 0.222 nan 8.240 nan 0.000 0.492 113 T N 1.878 116.398 114.554 -0.057 0.000 2.788 113 T HA -0.058 4.289 4.350 -0.004 0.000 0.268 113 T C 0.797 175.471 174.700 -0.042 0.000 1.044 113 T CA 1.078 63.146 62.100 -0.053 0.000 1.139 113 T CB -0.532 68.327 68.868 -0.014 0.000 0.867 113 T HN 0.631 nan 8.240 nan 0.000 0.454 114 Q N 0.938 120.721 119.800 -0.029 0.000 2.435 114 Q HA -0.133 4.204 4.340 -0.004 0.000 0.312 114 Q C -0.821 175.186 176.000 0.012 0.000 1.333 114 Q CA 0.245 56.052 55.803 0.006 0.000 0.883 114 Q CB -1.915 26.836 28.738 0.021 0.000 1.170 114 Q HN 0.368 nan 8.270 nan 0.000 0.443 115 T N -0.247 114.326 114.554 0.031 0.000 2.886 115 T HA 0.589 4.936 4.350 -0.004 0.000 0.292 115 T C -0.473 174.315 174.700 0.146 0.000 1.012 115 T CA -0.580 61.540 62.100 0.033 0.000 0.982 115 T CB 2.128 70.914 68.868 -0.136 0.000 1.018 115 T HN 0.051 nan 8.240 nan 0.000 0.451 116 V N 2.377 122.360 119.914 0.115 0.000 2.495 116 V HA 0.907 5.024 4.120 -0.004 0.000 0.298 116 V C -0.173 176.025 176.094 0.173 0.000 1.031 116 V CA -0.582 61.817 62.300 0.165 0.000 0.871 116 V CB 1.461 33.354 31.823 0.117 0.000 0.988 116 V HN 1.120 nan 8.190 nan 0.000 0.432 117 A N 4.106 127.080 122.820 0.256 0.000 2.498 117 A HA 0.885 5.202 4.320 -0.004 0.000 0.298 117 A C -1.320 176.394 177.584 0.217 0.000 1.075 117 A CA -0.573 51.596 52.037 0.221 0.000 0.714 117 A CB 2.157 21.279 19.000 0.203 0.000 1.299 117 A HN 0.596 nan 8.150 nan 0.000 0.407 118 V N 2.571 122.619 119.914 0.224 0.000 2.357 118 V HA 0.381 4.499 4.120 -0.004 0.000 0.284 118 V C 0.007 176.084 176.094 -0.029 0.000 1.018 118 V CA -0.327 62.038 62.300 0.109 0.000 0.841 118 V CB 1.034 32.981 31.823 0.207 0.000 0.991 118 V HN 1.005 nan 8.190 nan 0.000 0.437 119 E N 4.279 124.388 120.200 -0.152 0.000 2.222 119 E HA 0.638 4.986 4.350 -0.004 0.000 0.272 119 E C -1.535 174.760 176.600 -0.507 0.000 0.982 119 E CA -0.702 55.621 56.400 -0.128 0.000 0.842 119 E CB 1.645 31.380 29.700 0.057 0.000 1.144 119 E HN 0.421 nan 8.360 nan 0.000 0.397 120 F N 1.427 121.433 119.950 0.093 0.000 2.564 120 F HA 0.215 4.740 4.527 -0.005 0.000 0.368 120 F C -0.350 175.618 175.800 0.280 0.000 1.127 120 F CA -0.966 57.022 58.000 -0.021 0.000 1.170 120 F CB 1.160 40.037 39.000 -0.204 0.000 1.397 120 F HN 0.431 nan 8.300 nan 0.000 0.493 121 D N 1.583 122.149 120.400 0.276 0.000 2.316 121 D HA 0.142 4.779 4.640 -0.004 0.000 0.245 121 D C 1.043 177.517 176.300 0.290 0.000 1.171 121 D CA 0.134 54.239 54.000 0.175 0.000 0.856 121 D CB 1.486 42.131 40.800 -0.258 0.000 1.090 121 D HN 0.552 nan 8.370 nan 0.000 0.476 122 T N 0.843 115.607 114.554 0.350 0.000 3.069 122 T HA 0.188 4.535 4.350 -0.004 0.000 0.252 122 T C 0.385 175.255 174.700 0.283 0.000 1.053 122 T CA -0.397 61.862 62.100 0.265 0.000 0.964 122 T CB -0.062 68.964 68.868 0.262 0.000 1.005 122 T HN 0.243 nan 8.240 nan 0.000 0.532 123 F N 2.093 122.137 119.950 0.156 0.000 2.539 123 F HA 0.532 5.056 4.527 -0.005 0.000 0.318 123 F C -1.056 174.848 175.800 0.174 0.000 1.135 123 F CA -2.341 55.747 58.000 0.146 0.000 0.915 123 F CB 1.435 40.498 39.000 0.105 0.000 1.176 123 F HN 0.126 nan 8.300 nan 0.000 0.440 124 Y N 6.075 126.069 120.300 -0.510 0.000 2.587 124 Y HA 0.277 4.824 4.550 -0.005 0.000 0.344 124 Y C -0.786 174.820 175.900 -0.491 0.000 1.061 124 Y CA -0.276 57.596 58.100 -0.380 0.000 1.370 124 Y CB -0.132 38.120 38.460 -0.348 0.000 1.163 124 Y HN 0.548 nan 8.280 nan 0.000 0.527 125 N N 5.369 123.605 118.700 -0.773 0.000 2.462 125 N HA 0.388 5.126 4.740 -0.004 0.000 0.242 125 N C 0.751 175.427 175.510 -1.390 0.000 1.010 125 N CA 0.286 52.745 53.050 -0.985 0.000 0.939 125 N CB 1.550 39.288 38.487 -1.248 0.000 1.127 125 N HN 0.799 nan 8.380 nan 0.000 0.509 126 A N 2.606 124.680 122.820 -1.244 0.000 1.927 126 A HA -0.257 4.061 4.320 -0.004 0.000 0.220 126 A C 2.183 179.454 177.584 -0.523 0.000 1.185 126 A CA 2.175 53.679 52.037 -0.887 0.000 0.639 126 A CB -0.852 17.904 19.000 -0.406 0.000 0.820 126 A HN 0.692 nan 8.150 nan 0.000 0.451 127 A N -1.719 120.778 122.820 -0.538 0.000 2.024 127 A HA -0.020 4.297 4.320 -0.004 0.000 0.220 127 A C 1.722 179.286 177.584 -0.033 0.000 1.164 127 A CA 1.803 53.705 52.037 -0.225 0.000 0.643 127 A CB -0.679 18.278 19.000 -0.071 0.000 0.806 127 A HN 1.364 nan 8.150 nan 0.000 0.451 128 W N -2.651 118.593 121.300 -0.093 0.000 2.396 128 W HA 0.400 5.057 4.660 -0.005 0.000 0.216 128 W C -0.827 175.673 176.519 -0.032 0.000 0.949 128 W CA -0.407 56.908 57.345 -0.051 0.000 1.168 128 W CB 0.023 29.453 29.460 -0.051 0.000 0.829 128 W HN -0.141 nan 8.180 nan 0.000 0.663 129 D N 3.020 123.306 120.400 -0.190 0.000 2.344 129 D HA 0.189 4.827 4.640 -0.004 0.000 0.244 129 D C -2.165 174.189 176.300 0.090 0.000 1.134 129 D CA -1.342 52.680 54.000 0.037 0.000 0.930 129 D CB 0.460 41.281 40.800 0.035 0.000 1.175 129 D HN -0.263 nan 8.370 nan 0.000 0.437 130 P HA -0.042 nan 4.420 nan 0.000 0.261 130 P C 0.775 178.103 177.300 0.046 0.000 1.183 130 P CA 0.220 63.299 63.100 -0.034 0.000 0.761 130 P CB 0.375 31.964 31.700 -0.185 0.000 0.785 131 S N 2.724 118.444 115.700 0.034 0.000 2.440 131 S HA -0.256 4.211 4.470 -0.004 0.000 0.240 131 S C 1.366 175.853 174.600 -0.189 0.000 1.014 131 S CA 1.447 59.636 58.200 -0.018 0.000 0.980 131 S CB -1.246 61.954 63.200 -0.001 0.000 0.775 131 S HN 0.675 nan 8.310 nan 0.000 0.499 132 N N 1.409 120.019 118.700 -0.151 0.000 2.520 132 N HA -0.145 4.593 4.740 -0.004 0.000 0.185 132 N C 0.700 176.047 175.510 -0.272 0.000 1.068 132 N CA 0.615 53.564 53.050 -0.167 0.000 0.911 132 N CB -0.369 38.066 38.487 -0.087 0.000 0.961 132 N HN 0.376 nan 8.380 nan 0.000 0.446 133 R N -0.765 119.471 120.500 -0.441 0.000 3.977 133 R HA -0.112 4.226 4.340 -0.004 0.000 0.428 133 R C -1.050 175.143 176.300 -0.179 0.000 1.079 133 R CA 1.198 56.928 56.100 -0.617 0.000 1.269 133 R CB -1.765 28.095 30.300 -0.735 0.000 1.856 133 R HN 0.438 nan 8.270 nan 0.000 0.551 134 D N 1.128 121.499 120.400 -0.049 0.000 2.357 134 D HA 0.106 4.744 4.640 -0.004 0.000 0.242 134 D C 0.746 177.200 176.300 0.256 0.000 1.153 134 D CA 0.029 54.068 54.000 0.064 0.000 0.918 134 D CB 0.514 41.364 40.800 0.083 0.000 1.181 134 D HN 0.059 nan 8.370 nan 0.000 0.435 135 R N 1.163 121.777 120.500 0.189 0.000 2.679 135 R HA 0.260 4.597 4.340 -0.004 0.000 0.269 135 R C 0.276 176.856 176.300 0.467 0.000 1.076 135 R CA -0.155 56.085 56.100 0.233 0.000 1.160 135 R CB 0.553 30.795 30.300 -0.097 0.000 1.054 135 R HN 0.662 nan 8.270 nan 0.000 0.507 136 H N -0.689 118.707 119.070 0.543 0.000 3.003 136 H HA 0.341 4.895 4.556 -0.004 0.000 0.327 136 H C -0.998 174.589 175.328 0.431 0.000 1.353 136 H CA -0.880 55.465 56.048 0.495 0.000 1.142 136 H CB 0.751 30.679 29.762 0.278 0.000 1.864 136 H HN 0.366 nan 8.280 nan 0.000 0.529 137 I N 0.896 121.631 120.570 0.276 0.000 2.428 137 I HA 0.579 4.746 4.170 -0.004 0.000 0.296 137 I C 0.635 176.780 176.117 0.046 0.000 0.985 137 I CA -0.262 60.988 61.300 -0.082 0.000 1.260 137 I CB 1.826 39.719 38.000 -0.177 0.000 1.389 137 I HN 0.780 nan 8.210 nan 0.000 0.484 138 G N 5.776 114.545 108.800 -0.051 0.000 2.659 138 G HA2 0.721 4.679 3.960 -0.004 0.000 0.296 138 G HA3 0.721 4.679 3.960 -0.004 0.000 0.296 138 G C -1.291 173.614 174.900 0.008 0.000 1.369 138 G CA -0.526 44.612 45.100 0.063 0.000 0.937 138 G HN 0.437 nan 8.290 nan 0.000 0.485 139 I N 1.562 122.160 120.570 0.048 0.000 2.339 139 I HA 0.296 4.464 4.170 -0.004 0.000 0.290 139 I C -1.040 175.113 176.117 0.060 0.000 0.994 139 I CA -0.721 60.618 61.300 0.066 0.000 1.191 139 I CB 1.876 39.923 38.000 0.078 0.000 1.343 139 I HN 0.208 nan 8.210 nan 0.000 0.458 140 D N 6.243 126.690 120.400 0.077 0.000 2.256 140 D HA 0.469 5.106 4.640 -0.004 0.000 0.246 140 D C -0.676 175.640 176.300 0.026 0.000 1.042 140 D CA -0.220 53.771 54.000 -0.016 0.000 0.841 140 D CB 2.810 43.589 40.800 -0.036 0.000 1.223 140 D HN 0.035 nan 8.370 nan 0.000 0.470 141 V N 2.734 122.596 119.914 -0.086 0.000 2.398 141 V HA 0.242 4.359 4.120 -0.004 0.000 0.282 141 V C 0.396 176.377 176.094 -0.187 0.000 1.014 141 V CA -0.852 61.443 62.300 -0.009 0.000 0.838 141 V CB 0.494 32.377 31.823 0.100 0.000 1.018 141 V HN 0.708 nan 8.190 nan 0.000 0.432 142 N N 1.786 120.401 118.700 -0.142 0.000 2.708 142 N HA -0.197 4.540 4.740 -0.004 0.000 0.251 142 N C 0.062 175.267 175.510 -0.510 0.000 1.123 142 N CA 1.122 53.992 53.050 -0.299 0.000 0.739 142 N CB -0.319 37.687 38.487 -0.801 0.000 1.113 142 N HN 0.728 nan 8.380 nan 0.000 0.561 143 S N -1.118 114.023 115.700 -0.931 0.000 2.558 143 S HA 0.402 4.870 4.470 -0.004 0.000 0.277 143 S C 0.066 173.910 174.600 -1.260 0.000 1.143 143 S CA -0.795 56.893 58.200 -0.853 0.000 0.865 143 S CB 1.297 64.266 63.200 -0.385 0.000 1.102 143 S HN 0.136 nan 8.310 nan 0.000 0.454 144 I N 2.993 123.038 120.570 -0.876 0.000 3.111 144 I HA 0.278 4.446 4.170 -0.004 0.000 0.272 144 I C 0.918 176.711 176.117 -0.540 0.000 1.268 144 I CA 0.974 61.849 61.300 -0.710 0.000 1.467 144 I CB -0.289 37.235 38.000 -0.795 0.000 1.087 144 I HN 0.592 nan 8.210 nan 0.000 0.467 145 K N 1.168 121.321 120.400 -0.412 0.000 2.263 145 K HA 0.237 4.554 4.320 -0.004 0.000 0.282 145 K C -0.062 176.490 176.600 -0.079 0.000 1.089 145 K CA -0.209 56.005 56.287 -0.120 0.000 0.907 145 K CB 0.419 32.904 32.500 -0.026 0.000 1.148 145 K HN 0.107 nan 8.250 nan 0.000 0.470 146 S N 2.045 117.746 115.700 0.001 0.000 2.563 146 S HA -0.065 4.403 4.470 -0.004 0.000 0.284 146 S C 1.613 176.228 174.600 0.024 0.000 1.331 146 S CA -0.463 57.746 58.200 0.015 0.000 1.047 146 S CB 1.174 64.424 63.200 0.084 0.000 0.859 146 S HN 0.584 nan 8.310 nan 0.000 0.514 147 V N -0.934 118.996 119.914 0.026 0.000 2.871 147 V HA 0.175 4.293 4.120 -0.004 0.000 0.256 147 V C 0.581 176.699 176.094 0.039 0.000 1.082 147 V CA 0.942 63.263 62.300 0.036 0.000 1.105 147 V CB -0.827 31.024 31.823 0.046 0.000 0.713 147 V HN 0.707 nan 8.190 nan 0.000 0.473 148 N N -0.372 118.356 118.700 0.047 0.000 2.504 148 N HA 0.541 5.278 4.740 -0.004 0.000 0.268 148 N C -0.864 174.685 175.510 0.066 0.000 1.184 148 N CA 0.473 53.553 53.050 0.049 0.000 0.875 148 N CB 2.385 40.900 38.487 0.046 0.000 1.630 148 N HN 0.566 nan 8.380 nan 0.000 0.486 149 T N -1.358 113.238 114.554 0.069 0.000 2.841 149 T HA 0.765 5.112 4.350 -0.004 0.000 0.296 149 T C -1.201 173.563 174.700 0.107 0.000 1.166 149 T CA -0.650 61.515 62.100 0.107 0.000 1.007 149 T CB 2.343 71.265 68.868 0.091 0.000 1.253 149 T HN 0.416 nan 8.240 nan 0.000 0.511 150 K N 0.653 121.151 120.400 0.164 0.000 2.581 150 K HA 0.557 4.875 4.320 -0.004 0.000 0.249 150 K C -0.739 176.018 176.600 0.262 0.000 0.966 150 K CA -0.315 56.071 56.287 0.165 0.000 0.811 150 K CB 1.883 34.462 32.500 0.130 0.000 1.223 150 K HN 0.746 nan 8.250 nan 0.000 0.438 151 S N 3.037 118.874 115.700 0.229 0.000 2.558 151 S HA 0.162 4.630 4.470 -0.004 0.000 0.293 151 S C -0.867 173.956 174.600 0.372 0.000 1.292 151 S CA 0.047 58.411 58.200 0.274 0.000 1.063 151 S CB -0.071 63.228 63.200 0.166 0.000 0.831 151 S HN 0.556 nan 8.310 nan 0.000 0.499 152 W N 4.338 125.749 121.300 0.185 0.000 2.900 152 W HA 0.468 5.126 4.660 -0.004 0.000 0.336 152 W C -1.101 175.532 176.519 0.191 0.000 1.064 152 W CA -1.056 56.408 57.345 0.197 0.000 1.237 152 W CB 0.814 30.417 29.460 0.237 0.000 1.391 152 W HN 0.511 nan 8.180 nan 0.000 0.468 153 K N 6.858 127.246 120.400 -0.021 0.000 2.267 153 K HA 0.337 4.655 4.320 -0.004 0.000 0.282 153 K C -0.614 175.738 176.600 -0.414 0.000 1.078 153 K CA -0.748 55.412 56.287 -0.211 0.000 0.903 153 K CB 0.567 33.048 32.500 -0.031 0.000 1.111 153 K HN 0.691 nan 8.250 nan 0.000 0.475 154 L N 4.198 125.012 121.223 -0.683 0.000 2.410 154 L HA 0.058 4.395 4.340 -0.004 0.000 0.273 154 L C -0.618 176.087 176.870 -0.276 0.000 1.152 154 L CA 0.770 55.292 54.840 -0.530 0.000 0.855 154 L CB 0.796 42.517 42.059 -0.563 0.000 1.129 154 L HN 0.606 nan 8.230 nan 0.000 0.463 155 Q N 4.097 123.716 119.800 -0.302 0.000 2.431 155 Q HA 0.230 4.567 4.340 -0.004 0.000 0.249 155 Q C -0.614 175.255 176.000 -0.218 0.000 1.025 155 Q CA -0.652 54.893 55.803 -0.429 0.000 0.835 155 Q CB 0.710 28.889 28.738 -0.931 0.000 1.207 155 Q HN 0.652 nan 8.270 nan 0.000 0.490 156 N N 1.088 119.706 118.700 -0.137 0.000 2.411 156 N HA -0.019 4.719 4.740 -0.004 0.000 0.261 156 N C 1.024 176.496 175.510 -0.064 0.000 1.248 156 N CA 1.896 54.903 53.050 -0.071 0.000 0.885 156 N CB 0.438 38.887 38.487 -0.064 0.000 1.062 156 N HN 0.836 nan 8.380 nan 0.000 0.471 157 G N 1.828 110.610 108.800 -0.031 0.000 2.184 157 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.264 157 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.264 157 G C -0.077 174.803 174.900 -0.034 0.000 0.975 157 G CA 0.285 45.369 45.100 -0.027 0.000 0.642 157 G HN 0.614 nan 8.290 nan 0.000 0.536 158 E N 0.903 121.076 120.200 -0.046 0.000 2.283 158 E HA 0.375 4.722 4.350 -0.004 0.000 0.271 158 E C 0.330 176.947 176.600 0.029 0.000 1.031 158 E CA -0.438 55.949 56.400 -0.023 0.000 0.868 158 E CB 0.729 30.360 29.700 -0.115 0.000 1.094 158 E HN 0.572 nan 8.360 nan 0.000 0.401 159 E N 0.708 120.923 120.200 0.025 0.000 2.223 159 E HA 0.354 4.702 4.350 -0.004 0.000 0.282 159 E C -0.742 175.818 176.600 -0.066 0.000 1.046 159 E CA -0.320 56.050 56.400 -0.048 0.000 0.857 159 E CB 1.000 30.683 29.700 -0.029 0.000 1.055 159 E HN 0.360 nan 8.360 nan 0.000 0.409 160 A N 4.703 127.308 122.820 -0.358 0.000 2.276 160 A HA 0.308 4.626 4.320 -0.004 0.000 0.316 160 A C -0.427 176.907 177.584 -0.417 0.000 1.229 160 A CA -0.923 50.763 52.037 -0.586 0.000 0.851 160 A CB 0.539 18.908 19.000 -1.052 0.000 1.165 160 A HN 0.536 nan 8.150 nan 0.000 0.513 161 N N 1.526 120.038 118.700 -0.313 0.000 2.422 161 N HA 0.449 5.187 4.740 -0.004 0.000 0.266 161 N C -0.920 174.403 175.510 -0.312 0.000 1.007 161 N CA -0.093 52.812 53.050 -0.243 0.000 0.941 161 N CB 1.809 40.200 38.487 -0.159 0.000 1.115 161 N HN 0.311 nan 8.380 nan 0.000 0.492 162 V N 2.142 121.782 119.914 -0.455 0.000 2.555 162 V HA 0.468 4.585 4.120 -0.004 0.000 0.302 162 V C -0.046 175.729 176.094 -0.532 0.000 1.038 162 V CA -0.794 61.163 62.300 -0.571 0.000 0.887 162 V CB 2.209 33.427 31.823 -1.008 0.000 0.991 162 V HN 0.270 nan 8.190 nan 0.000 0.434 163 V N 5.985 125.714 119.914 -0.307 0.000 2.444 163 V HA 0.547 4.664 4.120 -0.004 0.000 0.294 163 V C -0.472 175.538 176.094 -0.140 0.000 1.022 163 V CA -0.341 61.831 62.300 -0.214 0.000 0.850 163 V CB 1.778 33.517 31.823 -0.140 0.000 0.992 163 V HN 0.696 nan 8.190 nan 0.000 0.426 164 I N 4.215 124.715 120.570 -0.117 0.000 2.418 164 I HA 0.797 4.965 4.170 -0.004 0.000 0.287 164 I C 0.102 176.190 176.117 -0.048 0.000 1.008 164 I CA -0.408 60.873 61.300 -0.033 0.000 1.104 164 I CB 1.871 39.883 38.000 0.021 0.000 1.264 164 I HN 0.699 nan 8.210 nan 0.000 0.438 165 A N 6.201 128.968 122.820 -0.087 0.000 2.401 165 A HA 0.793 5.111 4.320 -0.004 0.000 0.310 165 A C -1.601 175.828 177.584 -0.258 0.000 1.075 165 A CA -0.412 51.506 52.037 -0.198 0.000 0.746 165 A CB 1.460 20.373 19.000 -0.145 0.000 1.277 165 A HN 0.562 nan 8.150 nan 0.000 0.425 166 F N 2.722 122.252 119.950 -0.700 0.000 2.493 166 F HA 0.487 5.011 4.527 -0.005 0.000 0.329 166 F C -0.363 175.232 175.800 -0.342 0.000 1.126 166 F CA -0.776 56.872 58.000 -0.586 0.000 0.937 166 F CB 1.632 40.047 39.000 -0.975 0.000 1.146 166 F HN 0.548 nan 8.300 nan 0.000 0.442 167 N N 4.763 122.943 118.700 -0.868 0.000 2.485 167 N HA 0.295 5.033 4.740 -0.004 0.000 0.243 167 N C 0.540 175.571 175.510 -0.798 0.000 0.987 167 N CA 0.363 53.048 53.050 -0.608 0.000 0.940 167 N CB 1.781 40.039 38.487 -0.382 0.000 1.122 167 N HN 0.861 nan 8.380 nan 0.000 0.509 168 A N 3.608 126.161 122.820 -0.444 0.000 2.019 168 A HA -0.084 4.233 4.320 -0.004 0.000 0.219 168 A C 2.010 179.510 177.584 -0.141 0.000 1.164 168 A CA 1.777 53.708 52.037 -0.176 0.000 0.644 168 A CB -0.365 18.691 19.000 0.094 0.000 0.805 168 A HN 0.713 nan 8.150 nan 0.000 0.449 169 A N -0.560 122.169 122.820 -0.152 0.000 1.930 169 A HA -0.026 4.292 4.320 -0.004 0.000 0.217 169 A C 2.216 179.731 177.584 -0.115 0.000 1.175 169 A CA 2.241 54.217 52.037 -0.101 0.000 0.627 169 A CB -0.729 18.220 19.000 -0.086 0.000 0.815 169 A HN 0.800 nan 8.150 nan 0.000 0.443 170 T N -5.381 109.064 114.554 -0.181 0.000 3.044 170 T HA 0.208 4.555 4.350 -0.004 0.000 0.260 170 T C 0.433 175.031 174.700 -0.170 0.000 1.019 170 T CA 0.509 62.518 62.100 -0.151 0.000 0.921 170 T CB -0.542 68.241 68.868 -0.141 0.000 1.053 170 T HN 0.567 nan 8.240 nan 0.000 0.533 171 N N 0.127 118.652 118.700 -0.292 0.000 2.741 171 N HA -0.122 4.615 4.740 -0.004 0.000 0.250 171 N C -0.837 174.568 175.510 -0.176 0.000 1.115 171 N CA 0.121 53.044 53.050 -0.212 0.000 0.724 171 N CB -1.275 37.242 38.487 0.049 0.000 1.090 171 N HN 0.336 nan 8.380 nan 0.000 0.558 172 V N 1.483 121.187 119.914 -0.350 0.000 2.407 172 V HA 0.375 4.492 4.120 -0.004 0.000 0.278 172 V C 0.182 176.193 176.094 -0.138 0.000 1.037 172 V CA -0.513 61.688 62.300 -0.166 0.000 0.900 172 V CB 1.538 33.275 31.823 -0.144 0.000 0.983 172 V HN 0.127 nan 8.190 nan 0.000 0.459 173 L N 5.726 127.002 121.223 0.089 0.000 2.272 173 L HA 0.615 4.952 4.340 -0.004 0.000 0.289 173 L C 0.187 177.096 176.870 0.065 0.000 1.032 173 L CA 0.730 55.673 54.840 0.172 0.000 0.810 173 L CB 1.450 43.679 42.059 0.283 0.000 1.205 173 L HN 0.721 nan 8.230 nan 0.000 0.422 174 T N 4.446 119.010 114.554 0.017 0.000 2.823 174 T HA 0.712 5.059 4.350 -0.004 0.000 0.279 174 T C -0.805 173.902 174.700 0.012 0.000 0.998 174 T CA -0.434 61.666 62.100 0.001 0.000 0.994 174 T CB 1.612 70.459 68.868 -0.036 0.000 0.960 174 T HN 0.332 nan 8.240 nan 0.000 0.448 175 V N 2.869 122.793 119.914 0.017 0.000 2.656 175 V HA 0.807 4.924 4.120 -0.004 0.000 0.307 175 V C -0.321 175.775 176.094 0.004 0.000 1.051 175 V CA -0.934 61.379 62.300 0.023 0.000 0.893 175 V CB 1.887 33.728 31.823 0.030 0.000 0.999 175 V HN 1.038 nan 8.190 nan 0.000 0.426 176 S N 4.804 120.496 115.700 -0.013 0.000 2.575 176 S HA 0.811 5.278 4.470 -0.004 0.000 0.278 176 S C -1.256 173.307 174.600 -0.061 0.000 1.139 176 S CA -0.651 57.532 58.200 -0.030 0.000 0.954 176 S CB 1.782 64.956 63.200 -0.044 0.000 1.054 176 S HN 0.835 nan 8.310 nan 0.000 0.483 177 L N 2.706 123.891 121.223 -0.063 0.000 2.362 177 L HA 0.802 5.140 4.340 -0.004 0.000 0.275 177 L C -1.209 175.556 176.870 -0.176 0.000 0.998 177 L CA -0.052 54.697 54.840 -0.152 0.000 0.820 177 L CB 2.092 44.055 42.059 -0.160 0.000 1.270 177 L HN 0.892 nan 8.230 nan 0.000 0.415 178 T N 3.358 117.770 114.554 -0.237 0.000 2.841 178 T HA 0.454 4.801 4.350 -0.004 0.000 0.285 178 T C -1.164 173.413 174.700 -0.205 0.000 0.991 178 T CA -0.207 61.798 62.100 -0.158 0.000 0.966 178 T CB 0.885 69.701 68.868 -0.087 0.000 0.962 178 T HN 0.345 nan 8.240 nan 0.000 0.438 179 Y N 3.194 123.497 120.300 0.004 0.000 2.361 179 Y HA 0.307 4.854 4.550 -0.005 0.000 0.332 179 Y C -0.986 174.908 175.900 -0.010 0.000 1.101 179 Y CA -2.310 55.785 58.100 -0.009 0.000 1.137 179 Y CB 1.531 40.004 38.460 0.022 0.000 1.207 179 Y HN 0.493 nan 8.280 nan 0.000 0.463 180 P HA -0.098 nan 4.420 nan 0.000 0.220 180 P C -0.448 176.892 177.300 0.066 0.000 1.148 180 P CA 1.361 64.506 63.100 0.075 0.000 0.803 180 P CB 0.576 32.305 31.700 0.047 0.000 0.782 181 N N 0.000 118.742 118.700 0.071 0.000 1.763 181 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 181 N CA 0.000 53.072 53.050 0.036 0.000 0.885 181 N CB 0.000 38.488 38.487 0.001 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667