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 1qre_1_A DATA FIRST_RESID 4 DATA SEQUENCE TVDEFSNIRE NPVTPWNPEP SAPVIDPTAY IDPQASVIGE VTIGANVMVS DATA SEQUENCE PMASIRSDEG MPIFVGDRSN VQDGVVLHAL ETINEEGEPI EDNIVEVDGK DATA SEQUENCE EYAVYIGNNV SLAHQSQVHG PAAVGDDTFI GMQAFVFKSK VGNNCVLEPR DATA SEQUENCE SAAIGVTIPD GRYIPAGMVV TSQAEADKLP EVTDDYAYSH TNEAVVYVNV DATA SEQUENCE HLAEGYKETS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.716 174.700 0.027 0.000 1.109 4 T CA 0.000 62.111 62.100 0.018 0.000 1.349 4 T CB 0.000 68.877 68.868 0.016 0.000 0.612 5 V N 2.304 122.234 119.914 0.028 0.000 2.928 5 V HA 0.258 4.377 4.120 -0.000 0.000 0.307 5 V C 0.136 176.267 176.094 0.062 0.000 1.105 5 V CA 0.448 62.773 62.300 0.041 0.000 1.223 5 V CB 0.902 32.744 31.823 0.032 0.000 0.930 5 V HN 0.913 nan 8.190 nan 0.000 0.499 6 D N 4.425 124.884 120.400 0.098 0.000 2.336 6 D HA 0.453 5.092 4.640 -0.000 0.000 0.249 6 D C -0.057 176.390 176.300 0.246 0.000 1.213 6 D CA 0.804 54.904 54.000 0.166 0.000 0.870 6 D CB 0.827 41.723 40.800 0.160 0.000 1.076 6 D HN 0.959 nan 8.370 nan 0.000 0.483 7 E N 3.344 123.658 120.200 0.191 0.000 2.158 7 E HA 0.617 4.966 4.350 -0.000 0.000 0.271 7 E C -0.889 175.815 176.600 0.174 0.000 0.911 7 E CA -0.793 55.654 56.400 0.079 0.000 0.767 7 E CB 0.609 30.315 29.700 0.010 0.000 1.120 7 E HN 0.487 nan 8.360 nan 0.000 0.405 8 F N -0.925 119.019 119.950 -0.009 0.000 2.741 8 F HA 0.770 5.297 4.527 -0.000 0.000 0.313 8 F C -0.293 175.498 175.800 -0.014 0.000 1.153 8 F CA -1.176 56.818 58.000 -0.011 0.000 0.931 8 F CB 1.397 40.390 39.000 -0.012 0.000 1.335 8 F HN 0.319 nan 8.300 nan 0.000 0.460 9 S N 0.861 116.670 115.700 0.182 0.000 2.451 9 S HA 0.285 4.755 4.470 -0.000 0.000 0.301 9 S C 0.370 175.121 174.600 0.251 0.000 1.116 9 S CA -0.449 57.805 58.200 0.090 0.000 1.093 9 S CB 0.587 63.811 63.200 0.041 0.000 1.017 9 S HN 0.825 nan 8.310 nan 0.000 0.482 10 N N 4.948 123.770 118.700 0.203 0.000 2.422 10 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 10 N C -0.012 175.544 175.510 0.076 0.000 1.080 10 N CA 0.365 53.538 53.050 0.204 0.000 0.893 10 N CB -0.053 38.552 38.487 0.196 0.000 0.973 10 N HN 0.588 nan 8.380 nan 0.000 0.456 11 I N 1.327 121.921 120.570 0.039 0.000 2.390 11 I HA 0.353 4.523 4.170 -0.000 0.000 0.283 11 I C -0.091 176.037 176.117 0.019 0.000 1.016 11 I CA -0.500 60.806 61.300 0.009 0.000 1.151 11 I CB 0.919 38.908 38.000 -0.017 0.000 1.293 11 I HN -0.147 nan 8.210 nan 0.000 0.458 12 R N 3.398 123.912 120.500 0.022 0.000 2.836 12 R HA 0.650 4.989 4.340 -0.000 0.000 0.269 12 R C -0.245 176.067 176.300 0.020 0.000 1.010 12 R CA -0.840 55.275 56.100 0.025 0.000 0.930 12 R CB 1.572 31.892 30.300 0.034 0.000 1.218 12 R HN 0.601 nan 8.270 nan 0.000 0.473 13 E N 0.990 121.201 120.200 0.017 0.000 2.374 13 E HA 0.137 4.486 4.350 -0.000 0.000 0.260 13 E C -0.204 176.408 176.600 0.020 0.000 1.101 13 E CA -0.607 55.803 56.400 0.016 0.000 0.907 13 E CB 0.063 29.768 29.700 0.009 0.000 1.014 13 E HN 0.607 nan 8.360 nan 0.000 0.427 14 N N 0.965 119.679 118.700 0.024 0.000 2.445 14 N HA 0.473 5.213 4.740 -0.000 0.000 0.264 14 N C -2.482 173.029 175.510 0.002 0.000 1.227 14 N CA -1.925 51.143 53.050 0.031 0.000 0.963 14 N CB 0.614 39.135 38.487 0.056 0.000 1.188 14 N HN 0.361 nan 8.380 nan 0.000 0.491 15 P HA 0.168 nan 4.420 nan 0.000 0.279 15 P C -0.579 176.654 177.300 -0.112 0.000 1.252 15 P CA -0.554 62.517 63.100 -0.049 0.000 0.811 15 P CB 0.772 32.447 31.700 -0.041 0.000 1.035 16 V N 2.246 122.086 119.914 -0.122 0.000 2.555 16 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 16 V C 1.119 177.046 176.094 -0.277 0.000 1.044 16 V CA 0.612 62.809 62.300 -0.173 0.000 1.026 16 V CB 0.241 31.992 31.823 -0.119 0.000 0.981 16 V HN 0.930 nan 8.190 nan 0.000 0.480 17 T N 2.734 117.017 114.554 -0.453 0.000 2.778 17 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 17 T C -2.482 171.863 174.700 -0.591 0.000 1.144 17 T CA -1.684 59.990 62.100 -0.709 0.000 1.010 17 T CB 1.914 69.845 68.868 -1.561 0.000 1.325 17 T HN 0.294 nan 8.240 nan 0.000 0.515 18 P HA 0.135 nan 4.420 nan 0.000 0.230 18 P C 0.418 177.709 177.300 -0.014 0.000 1.158 18 P CA 0.589 63.596 63.100 -0.155 0.000 0.769 18 P CB -0.202 31.521 31.700 0.037 0.000 0.807 19 W N -2.255 119.053 121.300 0.013 0.000 3.005 19 W HA 0.454 5.113 4.660 -0.000 0.000 0.374 19 W C -0.304 176.221 176.519 0.009 0.000 1.076 19 W CA -0.416 56.936 57.345 0.011 0.000 1.794 19 W CB -0.985 28.483 29.460 0.013 0.000 1.113 19 W HN -0.222 nan 8.180 nan 0.000 0.584 20 N N 1.390 119.935 118.700 -0.258 0.000 2.722 20 N HA 0.244 4.984 4.740 -0.000 0.000 0.242 20 N C -1.848 173.574 175.510 -0.148 0.000 1.398 20 N CA -1.710 51.245 53.050 -0.158 0.000 0.755 20 N CB 1.133 39.486 38.487 -0.222 0.000 1.268 20 N HN -0.287 nan 8.380 nan 0.000 0.522 21 P HA -0.013 nan 4.420 nan 0.000 0.216 21 P C -0.153 177.116 177.300 -0.051 0.000 1.153 21 P CA 1.360 64.422 63.100 -0.064 0.000 0.848 21 P CB 0.159 31.840 31.700 -0.031 0.000 0.787 22 E N 0.909 121.090 120.200 -0.033 0.000 2.145 22 E HA 0.480 4.830 4.350 -0.000 0.000 0.262 22 E C -2.806 173.784 176.600 -0.016 0.000 0.883 22 E CA -2.595 53.792 56.400 -0.022 0.000 0.748 22 E CB 0.101 29.796 29.700 -0.009 0.000 1.140 22 E HN 0.146 nan 8.360 nan 0.000 0.417 23 P HA 0.239 nan 4.420 nan 0.000 0.267 23 P C -0.560 176.741 177.300 0.002 0.000 1.200 23 P CA -0.014 63.079 63.100 -0.012 0.000 0.772 23 P CB 0.996 32.687 31.700 -0.016 0.000 0.855 24 S N 0.730 116.438 115.700 0.013 0.000 2.542 24 S HA 0.774 5.243 4.470 -0.000 0.000 0.293 24 S C -0.625 173.987 174.600 0.020 0.000 1.089 24 S CA -0.607 57.605 58.200 0.019 0.000 0.961 24 S CB 1.965 65.183 63.200 0.030 0.000 1.062 24 S HN 0.532 nan 8.310 nan 0.000 0.483 25 A N 2.461 125.291 122.820 0.017 0.000 2.337 25 A HA 0.854 5.174 4.320 -0.000 0.000 0.331 25 A C -2.911 174.681 177.584 0.013 0.000 1.137 25 A CA -2.165 49.880 52.037 0.013 0.000 0.807 25 A CB 0.040 19.044 19.000 0.008 0.000 1.250 25 A HN 0.514 nan 8.150 nan 0.000 0.468 26 P HA 0.198 nan 4.420 nan 0.000 0.266 26 P C -0.790 176.507 177.300 -0.005 0.000 1.195 26 P CA 0.096 63.196 63.100 -0.000 0.000 0.768 26 P CB 0.570 32.262 31.700 -0.013 0.000 0.838 27 V N 5.606 125.516 119.914 -0.007 0.000 2.318 27 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 27 V C 0.310 176.382 176.094 -0.036 0.000 1.030 27 V CA -0.081 62.212 62.300 -0.010 0.000 0.844 27 V CB 0.093 31.921 31.823 0.008 0.000 1.015 27 V HN 0.392 nan 8.190 nan 0.000 0.460 28 I N 3.619 124.167 120.570 -0.037 0.000 2.436 28 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 28 I C 0.172 176.264 176.117 -0.041 0.000 1.010 28 I CA -0.520 60.748 61.300 -0.053 0.000 1.098 28 I CB 1.842 39.809 38.000 -0.054 0.000 1.266 28 I HN 0.510 nan 8.210 nan 0.000 0.434 29 D N 7.986 128.356 120.400 -0.050 0.000 2.443 29 D HA 0.044 4.683 4.640 -0.000 0.000 0.239 29 D C -1.662 174.626 176.300 -0.020 0.000 1.136 29 D CA -1.089 52.892 54.000 -0.032 0.000 0.879 29 D CB 1.800 42.577 40.800 -0.039 0.000 1.195 29 D HN 0.239 nan 8.370 nan 0.000 0.443 30 P HA -0.089 nan 4.420 nan 0.000 0.222 30 P C 1.070 178.375 177.300 0.009 0.000 1.147 30 P CA 1.184 64.283 63.100 -0.000 0.000 0.790 30 P CB 0.002 31.703 31.700 0.001 0.000 0.780 31 T N -4.298 110.258 114.554 0.003 0.000 3.100 31 T HA 0.382 4.732 4.350 -0.000 0.000 0.253 31 T C 0.889 175.604 174.700 0.025 0.000 1.118 31 T CA -0.163 61.942 62.100 0.009 0.000 1.058 31 T CB -0.440 68.423 68.868 -0.009 0.000 0.953 31 T HN 0.011 nan 8.240 nan 0.000 0.515 32 A N 1.036 123.865 122.820 0.016 0.000 2.322 32 A HA 0.588 4.908 4.320 -0.000 0.000 0.269 32 A C -0.857 176.778 177.584 0.085 0.000 1.094 32 A CA -0.727 51.327 52.037 0.029 0.000 0.807 32 A CB 0.191 19.177 19.000 -0.024 0.000 1.047 32 A HN 0.558 nan 8.150 nan 0.000 0.487 33 Y N 2.742 123.031 120.300 -0.019 0.000 2.328 33 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 33 Y C -0.867 175.008 175.900 -0.041 0.000 0.966 33 Y CA -1.292 56.801 58.100 -0.012 0.000 1.136 33 Y CB 1.023 39.499 38.460 0.027 0.000 1.170 33 Y HN 0.437 nan 8.280 nan 0.000 0.470 34 I N 6.024 126.170 120.570 -0.707 0.000 2.328 34 I HA 0.137 4.306 4.170 -0.000 0.000 0.287 34 I C -0.074 175.521 176.117 -0.871 0.000 1.012 34 I CA -0.770 60.188 61.300 -0.570 0.000 1.195 34 I CB 0.671 38.489 38.000 -0.302 0.000 1.350 34 I HN 0.728 nan 8.210 nan 0.000 0.464 35 D N 9.226 129.222 120.400 -0.674 0.000 2.472 35 D HA 0.064 4.704 4.640 -0.000 0.000 0.237 35 D C -1.189 174.969 176.300 -0.236 0.000 1.141 35 D CA -0.688 53.061 54.000 -0.418 0.000 0.875 35 D CB 1.270 41.983 40.800 -0.145 0.000 1.192 35 D HN 0.323 nan 8.370 nan 0.000 0.450 36 P HA -0.167 nan 4.420 nan 0.000 0.222 36 P C 0.257 177.570 177.300 0.022 0.000 1.147 36 P CA 1.247 64.317 63.100 -0.049 0.000 0.790 36 P CB 0.202 31.894 31.700 -0.013 0.000 0.780 37 Q N -0.826 118.983 119.800 0.014 0.000 2.204 37 Q HA 0.366 4.706 4.340 -0.000 0.000 0.209 37 Q C 0.491 176.498 176.000 0.010 0.000 0.861 37 Q CA -0.463 55.366 55.803 0.043 0.000 0.971 37 Q CB 0.448 29.211 28.738 0.041 0.000 1.095 37 Q HN 0.154 nan 8.270 nan 0.000 0.486 38 A N 0.550 123.358 122.820 -0.020 0.000 2.269 38 A HA 0.618 4.938 4.320 -0.000 0.000 0.319 38 A C -0.400 177.175 177.584 -0.015 0.000 1.110 38 A CA -0.460 51.557 52.037 -0.032 0.000 0.847 38 A CB 1.553 20.512 19.000 -0.069 0.000 1.161 38 A HN 0.069 nan 8.150 nan 0.000 0.497 39 S N -0.143 115.546 115.700 -0.019 0.000 2.519 39 S HA 0.611 5.081 4.470 -0.000 0.000 0.309 39 S C -1.337 173.255 174.600 -0.014 0.000 1.100 39 S CA -0.445 57.749 58.200 -0.010 0.000 1.059 39 S CB 0.846 64.031 63.200 -0.025 0.000 1.008 39 S HN 0.910 nan 8.310 nan 0.000 0.478 40 V N 6.672 126.581 119.914 -0.008 0.000 2.447 40 V HA 0.545 4.665 4.120 -0.000 0.000 0.292 40 V C -0.735 175.363 176.094 0.006 0.000 1.021 40 V CA -0.488 61.807 62.300 -0.009 0.000 0.850 40 V CB 1.196 33.002 31.823 -0.030 0.000 1.005 40 V HN 0.855 nan 8.190 nan 0.000 0.426 41 I N 3.934 124.516 120.570 0.019 0.000 2.498 41 I HA 0.818 4.987 4.170 -0.000 0.000 0.290 41 I C 0.857 176.999 176.117 0.043 0.000 1.032 41 I CA 0.011 61.330 61.300 0.032 0.000 1.073 41 I CB 1.879 39.904 38.000 0.041 0.000 1.251 41 I HN 0.858 nan 8.210 nan 0.000 0.426 42 G N 5.096 113.920 108.800 0.039 0.000 2.488 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 42 G C -0.105 174.822 174.900 0.045 0.000 1.209 42 G CA -0.246 44.882 45.100 0.047 0.000 0.929 42 G HN 0.758 nan 8.290 nan 0.000 0.578 43 E N 0.341 120.576 120.200 0.058 0.000 1.856 43 E HA 0.471 4.820 4.350 -0.000 0.000 0.263 43 E C -0.384 176.258 176.600 0.070 0.000 1.137 43 E CA -0.328 56.109 56.400 0.062 0.000 1.007 43 E CB -0.021 29.721 29.700 0.070 0.000 1.117 43 E HN 0.485 nan 8.360 nan 0.000 0.438 44 V N 2.898 122.843 119.914 0.051 0.000 2.656 44 V HA 0.351 4.470 4.120 -0.000 0.000 0.307 44 V C -0.113 175.988 176.094 0.013 0.000 1.051 44 V CA -0.815 61.507 62.300 0.036 0.000 0.893 44 V CB 2.359 34.184 31.823 0.004 0.000 0.999 44 V HN 0.430 nan 8.190 nan 0.000 0.426 45 T N 5.759 120.306 114.554 -0.011 0.000 2.792 45 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 45 T C -0.666 173.858 174.700 -0.294 0.000 0.990 45 T CA -0.303 61.735 62.100 -0.103 0.000 0.960 45 T CB 0.974 69.835 68.868 -0.011 0.000 0.939 45 T HN 0.293 nan 8.240 nan 0.000 0.439 46 I N 2.993 123.419 120.570 -0.241 0.000 2.406 46 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 46 I C 1.030 176.999 176.117 -0.247 0.000 0.999 46 I CA -0.594 60.550 61.300 -0.260 0.000 1.124 46 I CB 1.152 39.059 38.000 -0.156 0.000 1.289 46 I HN 0.724 nan 8.210 nan 0.000 0.441 47 G N 4.045 112.665 108.800 -0.300 0.000 2.563 47 G HA2 0.549 4.509 3.960 -0.000 0.000 0.283 47 G HA3 0.549 4.509 3.960 -0.000 0.000 0.283 47 G C -0.094 174.741 174.900 -0.109 0.000 1.309 47 G CA -0.424 44.555 45.100 -0.202 0.000 1.022 47 G HN 0.750 nan 8.290 nan 0.000 0.501 48 A N -0.457 122.324 122.820 -0.064 0.000 2.445 48 A HA 0.406 4.726 4.320 -0.000 0.000 0.242 48 A C 1.007 178.569 177.584 -0.037 0.000 1.075 48 A CA 0.233 52.247 52.037 -0.039 0.000 0.777 48 A CB -0.097 18.889 19.000 -0.022 0.000 1.013 48 A HN 1.015 nan 8.150 nan 0.000 0.493 49 N N -0.878 117.806 118.700 -0.027 0.000 2.741 49 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 49 N C -0.343 175.159 175.510 -0.013 0.000 1.112 49 N CA 1.029 54.064 53.050 -0.025 0.000 0.750 49 N CB -1.563 36.897 38.487 -0.045 0.000 1.119 49 N HN 0.420 nan 8.380 nan 0.000 0.561 50 V N 1.422 121.326 119.914 -0.016 0.000 2.546 50 V HA 0.294 4.413 4.120 -0.000 0.000 0.284 50 V C 0.787 176.899 176.094 0.029 0.000 1.050 50 V CA -0.217 62.074 62.300 -0.015 0.000 0.981 50 V CB 1.715 33.502 31.823 -0.060 0.000 0.990 50 V HN 0.225 nan 8.190 nan 0.000 0.474 51 M N 5.921 125.549 119.600 0.046 0.000 2.149 51 M HA 0.552 5.032 4.480 -0.000 0.000 0.342 51 M C -1.394 174.930 176.300 0.040 0.000 1.068 51 M CA -0.339 55.020 55.300 0.098 0.000 0.991 51 M CB 1.322 34.002 32.600 0.134 0.000 1.596 51 M HN 0.425 nan 8.290 nan 0.000 0.439 52 V N 4.477 124.402 119.914 0.018 0.000 2.357 52 V HA 0.407 4.527 4.120 -0.000 0.000 0.284 52 V C -0.041 176.030 176.094 -0.039 0.000 1.018 52 V CA -0.521 61.757 62.300 -0.038 0.000 0.841 52 V CB 1.314 33.089 31.823 -0.081 0.000 0.991 52 V HN 0.972 nan 8.190 nan 0.000 0.437 53 S N 6.129 121.818 115.700 -0.019 0.000 2.681 53 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 53 S C -2.445 172.144 174.600 -0.019 0.000 1.209 53 S CA -1.037 57.155 58.200 -0.013 0.000 0.988 53 S CB 1.051 64.270 63.200 0.032 0.000 1.006 53 S HN 0.553 nan 8.310 nan 0.000 0.558 54 P HA 0.043 nan 4.420 nan 0.000 0.265 54 P C 0.206 177.512 177.300 0.012 0.000 1.187 54 P CA 0.578 63.678 63.100 -0.000 0.000 0.766 54 P CB 0.115 31.824 31.700 0.015 0.000 0.820 55 M N -1.865 117.737 119.600 0.004 0.000 2.931 55 M HA -0.220 4.260 4.480 -0.000 0.000 0.190 55 M C 0.317 176.617 176.300 -0.000 0.000 0.626 55 M CA 0.837 56.138 55.300 0.003 0.000 0.722 55 M CB -3.112 29.495 32.600 0.011 0.000 2.597 55 M HN 0.411 nan 8.290 nan 0.000 0.299 56 A N 0.786 123.603 122.820 -0.004 0.000 2.407 56 A HA 0.570 4.890 4.320 -0.000 0.000 0.248 56 A C 0.699 178.273 177.584 -0.015 0.000 1.082 56 A CA 0.621 52.653 52.037 -0.008 0.000 0.785 56 A CB 0.586 19.576 19.000 -0.017 0.000 1.020 56 A HN 0.491 nan 8.150 nan 0.000 0.489 57 S N 1.550 117.244 115.700 -0.011 0.000 2.756 57 S HA 0.557 5.027 4.470 -0.000 0.000 0.303 57 S C -0.842 173.759 174.600 0.002 0.000 1.135 57 S CA -0.501 57.693 58.200 -0.011 0.000 1.066 57 S CB -0.084 63.105 63.200 -0.019 0.000 1.008 57 S HN 0.498 nan 8.310 nan 0.000 0.482 58 I N 5.051 125.622 120.570 0.001 0.000 2.330 58 I HA 0.471 4.640 4.170 -0.000 0.000 0.286 58 I C 0.215 176.355 176.117 0.038 0.000 1.025 58 I CA -0.438 60.869 61.300 0.012 0.000 1.197 58 I CB 1.156 39.149 38.000 -0.012 0.000 1.358 58 I HN 0.438 nan 8.210 nan 0.000 0.467 59 R N 4.255 124.808 120.500 0.088 0.000 2.412 59 R HA 0.331 4.671 4.340 -0.000 0.000 0.304 59 R C -0.708 175.703 176.300 0.185 0.000 1.066 59 R CA -0.167 56.021 56.100 0.146 0.000 0.923 59 R CB 1.393 31.786 30.300 0.156 0.000 1.156 59 R HN 0.539 nan 8.270 nan 0.000 0.513 60 S N 3.240 119.005 115.700 0.110 0.000 2.468 60 S HA 0.130 4.600 4.470 -0.000 0.000 0.190 60 S C -0.236 174.433 174.600 0.115 0.000 1.445 60 S CA -0.626 57.620 58.200 0.077 0.000 1.084 60 S CB 0.278 63.514 63.200 0.061 0.000 1.175 60 S HN 0.764 nan 8.310 nan 0.000 0.484 61 D N 1.179 121.682 120.400 0.171 0.000 2.502 61 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 61 D C 0.896 177.453 176.300 0.429 0.000 1.137 61 D CA -0.114 54.042 54.000 0.259 0.000 0.827 61 D CB 0.042 40.992 40.800 0.249 0.000 1.141 61 D HN 0.556 nan 8.370 nan 0.000 0.517 62 E N 0.705 121.037 120.200 0.219 0.000 2.720 62 E HA 0.319 4.669 4.350 -0.000 0.000 0.260 62 E C 0.697 177.219 176.600 -0.130 0.000 0.967 62 E CA -0.059 56.352 56.400 0.018 0.000 1.055 62 E CB 0.174 29.805 29.700 -0.115 0.000 2.411 62 E HN 0.070 nan 8.360 nan 0.000 0.570 63 G N 1.327 109.994 108.800 -0.220 0.000 2.403 63 G HA2 0.480 4.440 3.960 -0.000 0.000 0.259 63 G HA3 0.480 4.440 3.960 -0.000 0.000 0.259 63 G C -0.563 174.299 174.900 -0.063 0.000 1.244 63 G CA -0.059 44.957 45.100 -0.139 0.000 0.849 63 G HN 0.234 nan 8.290 nan 0.000 0.532 64 M N 2.915 122.518 119.600 0.006 0.000 2.569 64 M HA 0.398 4.877 4.480 -0.000 0.000 0.279 64 M C -2.597 173.736 176.300 0.055 0.000 1.253 64 M CA -1.713 53.616 55.300 0.049 0.000 0.867 64 M CB 2.982 35.628 32.600 0.078 0.000 1.727 64 M HN 0.286 nan 8.290 nan 0.000 0.467 65 P HA 0.549 nan 4.420 nan 0.000 0.280 65 P C -1.264 176.157 177.300 0.202 0.000 1.272 65 P CA -0.383 62.802 63.100 0.140 0.000 0.819 65 P CB 1.050 32.856 31.700 0.176 0.000 1.122 66 I N 0.849 121.525 120.570 0.176 0.000 2.382 66 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 66 I C -0.371 175.854 176.117 0.181 0.000 1.002 66 I CA -0.745 60.647 61.300 0.152 0.000 1.135 66 I CB 1.021 39.055 38.000 0.057 0.000 1.288 66 I HN 0.256 nan 8.210 nan 0.000 0.448 67 F N 7.486 127.432 119.950 -0.007 0.000 2.469 67 F HA 0.693 5.220 4.527 -0.000 0.000 0.332 67 F C -0.985 174.657 175.800 -0.264 0.000 1.103 67 F CA -0.581 57.353 58.000 -0.110 0.000 0.979 67 F CB 1.467 40.369 39.000 -0.163 0.000 1.137 67 F HN 0.035 nan 8.300 nan 0.000 0.463 68 V N 5.876 125.422 119.914 -0.613 0.000 2.443 68 V HA 0.513 4.633 4.120 -0.000 0.000 0.293 68 V C 0.489 176.172 176.094 -0.686 0.000 1.021 68 V CA -0.611 61.414 62.300 -0.459 0.000 0.848 68 V CB 1.031 32.690 31.823 -0.274 0.000 0.998 68 V HN 1.018 nan 8.190 nan 0.000 0.424 69 G N 2.691 111.266 108.800 -0.375 0.000 2.653 69 G HA2 0.264 4.224 3.960 -0.000 0.000 0.265 69 G HA3 0.264 4.224 3.960 -0.000 0.000 0.265 69 G C -0.340 174.482 174.900 -0.131 0.000 1.237 69 G CA -0.481 44.523 45.100 -0.160 0.000 0.946 69 G HN 0.647 nan 8.290 nan 0.000 0.522 70 D N -0.200 120.178 120.400 -0.037 0.000 2.455 70 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 70 D C 0.900 177.193 176.300 -0.011 0.000 1.138 70 D CA 0.425 54.409 54.000 -0.028 0.000 0.877 70 D CB 0.647 41.456 40.800 0.014 0.000 1.187 70 D HN 0.498 nan 8.370 nan 0.000 0.451 71 R N -0.280 120.209 120.500 -0.019 0.000 3.770 71 R HA -0.143 4.197 4.340 -0.000 0.000 0.305 71 R C -0.188 176.117 176.300 0.008 0.000 1.184 71 R CA 0.413 56.511 56.100 -0.003 0.000 0.823 71 R CB -1.877 28.432 30.300 0.015 0.000 1.285 71 R HN 0.280 nan 8.270 nan 0.000 0.499 72 S N 0.389 116.079 115.700 -0.016 0.000 2.713 72 S HA 0.527 4.996 4.470 -0.000 0.000 0.283 72 S C 0.088 174.678 174.600 -0.016 0.000 1.161 72 S CA -0.724 57.465 58.200 -0.017 0.000 0.999 72 S CB 1.450 64.619 63.200 -0.052 0.000 1.039 72 S HN 0.457 nan 8.310 nan 0.000 0.548 73 N N -1.535 117.156 118.700 -0.016 0.000 2.235 73 N HA 0.549 5.289 4.740 -0.000 0.000 0.293 73 N C -1.847 173.636 175.510 -0.045 0.000 1.083 73 N CA -0.854 52.186 53.050 -0.015 0.000 0.801 73 N CB 1.307 39.801 38.487 0.013 0.000 1.559 73 N HN 0.215 nan 8.380 nan 0.000 0.472 74 V N 1.402 121.289 119.914 -0.045 0.000 2.305 74 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 74 V C -0.038 176.025 176.094 -0.051 0.000 1.020 74 V CA -0.561 61.705 62.300 -0.056 0.000 0.811 74 V CB 0.304 32.095 31.823 -0.053 0.000 1.031 74 V HN 0.697 nan 8.190 nan 0.000 0.439 75 Q N 1.404 121.154 119.800 -0.083 0.000 2.397 75 Q HA 0.279 4.618 4.340 -0.000 0.000 0.193 75 Q C -0.508 175.494 176.000 0.003 0.000 1.083 75 Q CA -0.779 54.968 55.803 -0.092 0.000 1.108 75 Q CB 0.737 29.269 28.738 -0.344 0.000 1.172 75 Q HN 0.657 nan 8.270 nan 0.000 0.617 76 D N -0.029 120.447 120.400 0.126 0.000 2.458 76 D HA 0.240 4.880 4.640 -0.000 0.000 0.243 76 D C 0.770 177.133 176.300 0.105 0.000 1.146 76 D CA 1.257 55.342 54.000 0.141 0.000 0.877 76 D CB 0.185 41.105 40.800 0.199 0.000 1.176 76 D HN 0.780 nan 8.370 nan 0.000 0.461 77 G N 1.126 109.959 108.800 0.055 0.000 2.168 77 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.263 77 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.263 77 G C 0.405 175.325 174.900 0.033 0.000 0.977 77 G CA 0.117 45.240 45.100 0.039 0.000 0.659 77 G HN 0.531 nan 8.290 nan 0.000 0.533 78 V N 0.325 120.254 119.914 0.024 0.000 2.715 78 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 78 V C 0.890 176.995 176.094 0.018 0.000 1.054 78 V CA -0.093 62.217 62.300 0.016 0.000 1.077 78 V CB 1.694 33.511 31.823 -0.010 0.000 0.972 78 V HN 0.262 nan 8.190 nan 0.000 0.484 79 V N 6.338 126.274 119.914 0.037 0.000 2.555 79 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 79 V C -0.292 175.834 176.094 0.054 0.000 1.038 79 V CA -0.577 61.749 62.300 0.044 0.000 0.887 79 V CB 1.769 33.627 31.823 0.059 0.000 0.991 79 V HN 0.611 nan 8.190 nan 0.000 0.434 80 L N 5.265 126.512 121.223 0.040 0.000 2.349 80 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 80 L C -0.417 176.485 176.870 0.052 0.000 0.996 80 L CA -0.341 54.512 54.840 0.023 0.000 0.825 80 L CB 1.403 43.460 42.059 -0.003 0.000 1.243 80 L HN 0.718 nan 8.230 nan 0.000 0.412 81 H N 2.237 121.192 119.070 -0.192 0.000 2.960 81 H HA 0.850 5.406 4.556 -0.000 0.000 0.323 81 H C -1.815 173.133 175.328 -0.633 0.000 1.326 81 H CA -0.564 55.310 56.048 -0.291 0.000 1.124 81 H CB 2.699 32.356 29.762 -0.174 0.000 1.853 81 H HN 0.688 nan 8.280 nan 0.000 0.536 82 A N 2.036 124.215 122.820 -1.068 0.000 2.604 82 A HA 0.422 4.742 4.320 -0.000 0.000 0.295 82 A C -1.275 176.138 177.584 -0.284 0.000 1.067 82 A CA -0.704 50.971 52.037 -0.603 0.000 0.683 82 A CB 1.244 20.067 19.000 -0.296 0.000 1.281 82 A HN 0.499 nan 8.150 nan 0.000 0.407 83 L N 1.115 122.391 121.223 0.088 0.000 2.473 83 L HA 0.171 4.511 4.340 -0.000 0.000 0.268 83 L C 1.103 177.913 176.870 -0.099 0.000 1.215 83 L CA -0.125 54.757 54.840 0.069 0.000 0.823 83 L CB 0.369 42.520 42.059 0.152 0.000 1.099 83 L HN 0.885 nan 8.230 nan 0.000 0.483 84 E N 0.358 120.446 120.200 -0.187 0.000 2.529 84 E HA -0.092 4.258 4.350 -0.000 0.000 0.259 84 E C 0.497 176.992 176.600 -0.176 0.000 0.966 84 E CA 0.331 56.544 56.400 -0.312 0.000 0.937 84 E CB 0.660 30.082 29.700 -0.463 0.000 0.923 84 E HN 0.696 nan 8.360 nan 0.000 0.468 85 T N 1.894 116.361 114.554 -0.146 0.000 3.022 85 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 85 T C 0.507 175.184 174.700 -0.039 0.000 1.060 85 T CA -0.302 61.758 62.100 -0.066 0.000 1.013 85 T CB 0.262 69.110 68.868 -0.034 0.000 0.982 85 T HN 0.319 nan 8.240 nan 0.000 0.508 86 I N 3.137 123.684 120.570 -0.038 0.000 2.571 86 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 86 I C -1.217 174.922 176.117 0.037 0.000 1.115 86 I CA -0.904 60.411 61.300 0.025 0.000 1.045 86 I CB 1.916 39.965 38.000 0.082 0.000 1.238 86 I HN 0.204 nan 8.210 nan 0.000 0.424 87 N N 6.162 124.883 118.700 0.035 0.000 2.379 87 N HA 0.084 4.824 4.740 -0.000 0.000 0.260 87 N C 0.747 176.337 175.510 0.133 0.000 1.254 87 N CA -0.105 52.976 53.050 0.052 0.000 0.958 87 N CB 0.304 38.806 38.487 0.025 0.000 1.208 87 N HN 0.619 nan 8.380 nan 0.000 0.532 88 E N -0.607 119.689 120.200 0.160 0.000 2.463 88 E HA -0.222 4.127 4.350 -0.000 0.000 0.201 88 E C -0.203 176.458 176.600 0.102 0.000 1.045 88 E CA 1.206 57.710 56.400 0.173 0.000 0.872 88 E CB -0.410 29.396 29.700 0.176 0.000 0.797 88 E HN 0.823 nan 8.360 nan 0.000 0.538 89 E N 0.043 120.288 120.200 0.076 0.000 2.465 89 E HA 0.217 4.567 4.350 -0.000 0.000 0.195 89 E C 0.675 177.303 176.600 0.046 0.000 1.028 89 E CA 0.175 56.605 56.400 0.051 0.000 0.899 89 E CB 0.396 30.118 29.700 0.038 0.000 1.032 89 E HN 0.453 nan 8.360 nan 0.000 0.468 90 G N 0.906 109.743 108.800 0.061 0.000 2.168 90 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 90 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 90 G C 0.179 175.103 174.900 0.040 0.000 0.977 90 G CA 0.534 45.666 45.100 0.054 0.000 0.659 90 G HN 0.483 nan 8.290 nan 0.000 0.533 91 E N 1.145 121.366 120.200 0.035 0.000 2.200 91 E HA 0.667 5.017 4.350 -0.000 0.000 0.283 91 E C -2.147 174.462 176.600 0.015 0.000 1.015 91 E CA -1.624 54.788 56.400 0.020 0.000 0.819 91 E CB 0.485 30.193 29.700 0.014 0.000 1.081 91 E HN 0.284 nan 8.360 nan 0.000 0.397 92 P HA 0.152 nan 4.420 nan 0.000 0.267 92 P C -0.402 176.892 177.300 -0.011 0.000 1.205 92 P CA 0.003 63.101 63.100 -0.002 0.000 0.765 92 P CB 0.363 32.058 31.700 -0.009 0.000 0.828 93 I N 3.681 124.239 120.570 -0.019 0.000 2.241 93 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 93 I C 1.491 177.592 176.117 -0.026 0.000 1.145 93 I CA -0.240 61.045 61.300 -0.025 0.000 1.261 93 I CB 0.211 38.189 38.000 -0.037 0.000 1.475 93 I HN 0.267 nan 8.210 nan 0.000 0.533 94 E N 2.772 122.957 120.200 -0.024 0.000 2.171 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 94 E C 1.089 177.671 176.600 -0.029 0.000 0.997 94 E CA 1.268 57.652 56.400 -0.026 0.000 0.810 94 E CB 0.069 29.754 29.700 -0.025 0.000 0.738 94 E HN 0.592 nan 8.360 nan 0.000 0.467 95 D N 0.614 120.995 120.400 -0.031 0.000 2.264 95 D HA -0.083 4.556 4.640 -0.000 0.000 0.208 95 D C 0.861 177.136 176.300 -0.041 0.000 0.966 95 D CA 0.585 54.562 54.000 -0.039 0.000 0.864 95 D CB -0.161 40.615 40.800 -0.041 0.000 0.933 95 D HN 0.082 nan 8.370 nan 0.000 0.499 96 N N -0.008 118.673 118.700 -0.032 0.000 2.276 96 N HA 0.174 4.913 4.740 -0.000 0.000 0.212 96 N C -0.225 175.278 175.510 -0.013 0.000 1.127 96 N CA 0.026 53.062 53.050 -0.023 0.000 0.834 96 N CB 1.057 39.531 38.487 -0.022 0.000 1.014 96 N HN 0.225 nan 8.380 nan 0.000 0.491 97 I N 0.255 120.817 120.570 -0.014 0.000 2.465 97 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 97 I C -0.482 175.636 176.117 0.002 0.000 1.014 97 I CA -0.858 60.440 61.300 -0.004 0.000 1.093 97 I CB 2.679 40.668 38.000 -0.019 0.000 1.267 97 I HN -0.337 nan 8.210 nan 0.000 0.431 98 V N 5.507 125.442 119.914 0.036 0.000 2.532 98 V HA 0.377 4.496 4.120 -0.000 0.000 0.295 98 V C -0.224 175.901 176.094 0.051 0.000 1.041 98 V CA -0.398 61.927 62.300 0.041 0.000 0.926 98 V CB 1.917 33.781 31.823 0.068 0.000 0.992 98 V HN 0.567 nan 8.190 nan 0.000 0.457 99 E N 3.722 123.923 120.200 0.001 0.000 2.113 99 E HA 0.490 4.840 4.350 -0.000 0.000 0.273 99 E C -1.407 175.152 176.600 -0.067 0.000 0.924 99 E CA -0.202 56.183 56.400 -0.025 0.000 0.764 99 E CB 1.625 31.297 29.700 -0.046 0.000 1.104 99 E HN 0.372 nan 8.360 nan 0.000 0.406 100 V N 4.580 124.446 119.914 -0.079 0.000 2.447 100 V HA 0.161 4.281 4.120 -0.000 0.000 0.292 100 V C -0.682 175.291 176.094 -0.202 0.000 1.021 100 V CA -0.925 61.202 62.300 -0.288 0.000 0.850 100 V CB 1.637 32.934 31.823 -0.877 0.000 1.005 100 V HN 0.702 nan 8.190 nan 0.000 0.426 101 D N 4.292 124.593 120.400 -0.165 0.000 2.697 101 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 101 D C 1.354 177.611 176.300 -0.073 0.000 1.152 101 D CA 1.703 55.640 54.000 -0.105 0.000 0.666 101 D CB -1.068 39.668 40.800 -0.107 0.000 1.037 101 D HN 1.439 nan 8.370 nan 0.000 0.423 102 G N -0.669 108.090 108.800 -0.069 0.000 2.196 102 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.268 102 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.268 102 G C 0.312 175.161 174.900 -0.085 0.000 0.975 102 G CA 1.056 46.118 45.100 -0.064 0.000 0.648 102 G HN 0.549 nan 8.290 nan 0.000 0.538 103 K N 0.200 120.537 120.400 -0.106 0.000 2.318 103 K HA 0.551 4.871 4.320 -0.000 0.000 0.249 103 K C -0.376 176.007 176.600 -0.361 0.000 0.942 103 K CA -0.729 55.420 56.287 -0.229 0.000 0.808 103 K CB 1.882 34.229 32.500 -0.256 0.000 1.189 103 K HN 0.257 nan 8.250 nan 0.000 0.428 104 E N 1.711 121.627 120.200 -0.474 0.000 2.191 104 E HA 0.303 4.653 4.350 -0.000 0.000 0.278 104 E C -1.200 175.028 176.600 -0.620 0.000 0.972 104 E CA -0.515 55.660 56.400 -0.376 0.000 0.804 104 E CB 1.063 30.643 29.700 -0.200 0.000 1.110 104 E HN 0.349 nan 8.360 nan 0.000 0.394 105 Y N -0.411 119.886 120.300 -0.004 0.000 2.581 105 Y HA 0.404 4.954 4.550 -0.000 0.000 0.345 105 Y C 0.675 176.591 175.900 0.028 0.000 1.036 105 Y CA -0.809 57.317 58.100 0.044 0.000 1.042 105 Y CB 1.629 40.157 38.460 0.113 0.000 1.289 105 Y HN 0.604 nan 8.280 nan 0.000 0.471 106 A N 0.665 123.601 122.820 0.193 0.000 1.861 106 A HA 0.311 4.631 4.320 -0.000 0.000 0.212 106 A C 0.016 177.664 177.584 0.106 0.000 1.199 106 A CA 0.902 52.995 52.037 0.093 0.000 0.613 106 A CB -0.022 18.992 19.000 0.024 0.000 0.846 106 A HN 0.372 nan 8.150 nan 0.000 0.446 107 V N -0.651 119.346 119.914 0.138 0.000 2.531 107 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 107 V C -1.419 174.757 176.094 0.137 0.000 1.034 107 V CA -0.518 61.844 62.300 0.104 0.000 0.865 107 V CB 1.403 33.242 31.823 0.027 0.000 0.995 107 V HN 0.402 nan 8.190 nan 0.000 0.424 108 Y N 6.018 126.285 120.300 -0.055 0.000 2.334 108 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 108 Y C -0.579 175.270 175.900 -0.086 0.000 0.960 108 Y CA -0.930 57.036 58.100 -0.223 0.000 1.164 108 Y CB 1.083 39.251 38.460 -0.487 0.000 1.155 108 Y HN 0.446 nan 8.280 nan 0.000 0.478 109 I N 6.448 126.751 120.570 -0.445 0.000 2.339 109 I HA 0.354 4.523 4.170 -0.000 0.000 0.290 109 I C 0.932 176.753 176.117 -0.493 0.000 0.994 109 I CA -0.361 60.755 61.300 -0.307 0.000 1.191 109 I CB 0.757 38.655 38.000 -0.170 0.000 1.343 109 I HN 0.832 nan 8.210 nan 0.000 0.458 110 G N 6.530 115.175 108.800 -0.259 0.000 2.489 110 G HA2 0.148 4.108 3.960 -0.000 0.000 0.271 110 G HA3 0.148 4.108 3.960 -0.000 0.000 0.271 110 G C 0.169 175.064 174.900 -0.009 0.000 1.427 110 G CA -0.548 44.499 45.100 -0.088 0.000 1.057 110 G HN 0.623 nan 8.290 nan 0.000 0.532 111 N N 0.161 118.906 118.700 0.075 0.000 2.524 111 N HA 0.122 4.862 4.740 -0.000 0.000 0.283 111 N C -0.131 175.414 175.510 0.058 0.000 1.142 111 N CA -0.082 53.006 53.050 0.063 0.000 0.984 111 N CB 0.760 39.301 38.487 0.090 0.000 1.155 111 N HN 0.609 nan 8.380 nan 0.000 0.467 112 N N -1.496 117.233 118.700 0.048 0.000 2.735 112 N HA -0.165 4.574 4.740 -0.000 0.000 0.248 112 N C -1.252 174.302 175.510 0.073 0.000 1.083 112 N CA 0.061 53.150 53.050 0.065 0.000 0.703 112 N CB -0.942 37.594 38.487 0.081 0.000 1.005 112 N HN 0.186 nan 8.380 nan 0.000 0.550 113 V N 0.497 120.438 119.914 0.045 0.000 2.435 113 V HA 0.444 4.564 4.120 -0.000 0.000 0.290 113 V C 0.365 176.475 176.094 0.026 0.000 1.030 113 V CA -0.464 61.860 62.300 0.040 0.000 0.881 113 V CB 1.980 33.805 31.823 0.003 0.000 0.983 113 V HN 0.185 nan 8.190 nan 0.000 0.445 114 S N 5.909 121.634 115.700 0.040 0.000 2.433 114 S HA 0.606 5.076 4.470 -0.000 0.000 0.310 114 S C -0.414 174.092 174.600 -0.158 0.000 1.097 114 S CA -0.486 57.711 58.200 -0.006 0.000 1.103 114 S CB 0.776 64.059 63.200 0.139 0.000 0.992 114 S HN 0.515 nan 8.310 nan 0.000 0.469 115 L N 3.350 124.482 121.223 -0.151 0.000 2.297 115 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 115 L C 0.664 177.398 176.870 -0.226 0.000 1.040 115 L CA -0.609 54.119 54.840 -0.185 0.000 0.867 115 L CB 0.465 42.456 42.059 -0.112 0.000 1.244 115 L HN 0.687 nan 8.230 nan 0.000 0.433 116 A N 2.808 125.426 122.820 -0.335 0.000 2.327 116 A HA 0.251 4.571 4.320 -0.000 0.000 0.255 116 A C 0.281 177.748 177.584 -0.195 0.000 1.099 116 A CA -0.441 51.403 52.037 -0.322 0.000 0.801 116 A CB 0.091 18.897 19.000 -0.324 0.000 1.062 116 A HN 0.663 nan 8.150 nan 0.000 0.496 117 H N 0.475 119.549 119.070 0.006 0.000 3.167 117 H HA -0.016 4.540 4.556 -0.000 0.000 0.306 117 H C 0.241 175.577 175.328 0.013 0.000 0.965 117 H CA 1.409 57.469 56.048 0.019 0.000 1.408 117 H CB 0.034 29.820 29.762 0.039 0.000 1.406 117 H HN 0.789 nan 8.280 nan 0.000 0.576 118 Q N -0.391 119.480 119.800 0.118 0.000 2.374 118 Q HA -0.203 4.137 4.340 -0.000 0.000 0.218 118 Q C 0.346 176.382 176.000 0.058 0.000 0.691 118 Q CA 0.911 56.760 55.803 0.077 0.000 1.340 118 Q CB -1.265 27.518 28.738 0.075 0.000 1.498 118 Q HN 0.822 nan 8.270 nan 0.000 0.739 119 S N -0.090 115.633 115.700 0.038 0.000 2.626 119 S HA 0.414 4.884 4.470 -0.000 0.000 0.257 119 S C -0.015 174.630 174.600 0.074 0.000 1.288 119 S CA -0.332 57.893 58.200 0.041 0.000 0.980 119 S CB 1.954 65.140 63.200 -0.025 0.000 0.975 119 S HN 0.333 nan 8.310 nan 0.000 0.577 120 Q N -0.399 119.477 119.800 0.127 0.000 2.320 120 Q HA 0.551 4.891 4.340 -0.000 0.000 0.272 120 Q C -2.381 173.685 176.000 0.110 0.000 1.023 120 Q CA -0.711 55.193 55.803 0.169 0.000 0.855 120 Q CB 2.008 30.933 28.738 0.313 0.000 1.367 120 Q HN 0.650 nan 8.270 nan 0.000 0.406 121 V N 3.986 123.934 119.914 0.058 0.000 2.409 121 V HA 0.371 4.491 4.120 -0.000 0.000 0.290 121 V C -0.804 175.320 176.094 0.050 0.000 1.017 121 V CA -0.692 61.608 62.300 -0.001 0.000 0.841 121 V CB 1.427 33.239 31.823 -0.019 0.000 1.003 121 V HN 0.710 nan 8.190 nan 0.000 0.426 122 H N 3.157 122.220 119.070 -0.011 0.000 2.481 122 H HA 0.591 5.146 4.556 -0.000 0.000 0.333 122 H C 0.247 175.692 175.328 0.195 0.000 1.066 122 H CA 0.020 56.123 56.048 0.091 0.000 1.209 122 H CB 2.080 31.858 29.762 0.027 0.000 1.445 122 H HN 0.776 nan 8.280 nan 0.000 0.488 123 G N 4.579 113.398 108.800 0.032 0.000 2.539 123 G HA2 0.208 4.168 3.960 -0.000 0.000 0.258 123 G HA3 0.208 4.168 3.960 -0.000 0.000 0.258 123 G C -2.578 172.507 174.900 0.308 0.000 1.202 123 G CA -1.171 44.004 45.100 0.125 0.000 0.851 123 G HN 0.453 nan 8.290 nan 0.000 0.556 124 P HA 0.437 nan 4.420 nan 0.000 0.276 124 P C -0.579 176.739 177.300 0.029 0.000 1.235 124 P CA 0.013 63.140 63.100 0.045 0.000 0.772 124 P CB 1.499 33.193 31.700 -0.010 0.000 0.871 125 A N 2.441 125.287 122.820 0.044 0.000 2.605 125 A HA 0.754 5.073 4.320 -0.000 0.000 0.294 125 A C -1.694 175.923 177.584 0.055 0.000 1.062 125 A CA -0.518 51.536 52.037 0.028 0.000 0.682 125 A CB 1.418 20.436 19.000 0.029 0.000 1.278 125 A HN 0.551 nan 8.150 nan 0.000 0.410 126 A N 0.476 123.322 122.820 0.044 0.000 2.422 126 A HA 0.752 5.072 4.320 -0.000 0.000 0.302 126 A C -1.353 176.277 177.584 0.076 0.000 1.041 126 A CA -0.501 51.592 52.037 0.094 0.000 0.708 126 A CB 1.638 20.677 19.000 0.065 0.000 1.257 126 A HN 1.621 nan 8.150 nan 0.000 0.414 127 V N 2.187 122.167 119.914 0.110 0.000 2.407 127 V HA 0.606 4.726 4.120 -0.000 0.000 0.291 127 V C 0.962 177.123 176.094 0.112 0.000 1.018 127 V CA -0.149 62.192 62.300 0.069 0.000 0.842 127 V CB 1.392 33.227 31.823 0.019 0.000 0.996 127 V HN 1.250 nan 8.190 nan 0.000 0.426 128 G N 2.710 111.567 108.800 0.096 0.000 2.606 128 G HA2 0.310 4.270 3.960 -0.000 0.000 0.252 128 G HA3 0.310 4.270 3.960 -0.000 0.000 0.252 128 G C -0.346 174.615 174.900 0.101 0.000 1.206 128 G CA -0.389 44.776 45.100 0.109 0.000 0.861 128 G HN 0.660 nan 8.290 nan 0.000 0.561 129 D N -0.422 120.043 120.400 0.108 0.000 2.419 129 D HA 0.171 4.811 4.640 -0.000 0.000 0.236 129 D C 0.767 177.121 176.300 0.091 0.000 1.165 129 D CA 0.687 54.745 54.000 0.096 0.000 0.882 129 D CB 0.537 41.394 40.800 0.095 0.000 1.201 129 D HN 0.472 nan 8.370 nan 0.000 0.443 130 D N -0.199 120.258 120.400 0.094 0.000 2.772 130 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 130 D C -0.936 175.441 176.300 0.128 0.000 1.143 130 D CA 0.784 54.850 54.000 0.109 0.000 0.700 130 D CB -0.906 39.956 40.800 0.103 0.000 1.076 130 D HN 0.215 nan 8.370 nan 0.000 0.430 131 T N 0.792 115.421 114.554 0.124 0.000 2.823 131 T HA 0.480 4.830 4.350 -0.000 0.000 0.279 131 T C -0.362 174.445 174.700 0.179 0.000 0.998 131 T CA -0.560 61.626 62.100 0.143 0.000 0.994 131 T CB 0.918 69.844 68.868 0.097 0.000 0.960 131 T HN 0.119 nan 8.240 nan 0.000 0.448 132 F N 4.990 124.977 119.950 0.061 0.000 2.391 132 F HA 0.529 5.056 4.527 -0.000 0.000 0.359 132 F C -0.728 175.091 175.800 0.032 0.000 1.122 132 F CA -1.300 56.731 58.000 0.051 0.000 1.120 132 F CB 0.418 39.461 39.000 0.072 0.000 1.142 132 F HN 0.293 nan 8.300 nan 0.000 0.483 133 I N 6.633 126.915 120.570 -0.480 0.000 2.306 133 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 133 I C 0.939 176.643 176.117 -0.689 0.000 1.036 133 I CA -0.352 60.722 61.300 -0.377 0.000 1.221 133 I CB 0.301 38.177 38.000 -0.206 0.000 1.385 133 I HN 0.690 nan 8.210 nan 0.000 0.472 134 G N 5.945 114.441 108.800 -0.506 0.000 2.684 134 G HA2 0.308 4.268 3.960 -0.000 0.000 0.255 134 G HA3 0.308 4.268 3.960 -0.000 0.000 0.255 134 G C 0.202 175.017 174.900 -0.143 0.000 1.219 134 G CA -0.682 44.206 45.100 -0.353 0.000 0.901 134 G HN 0.477 nan 8.290 nan 0.000 0.548 135 M N 0.243 119.861 119.600 0.031 0.000 2.284 135 M HA 0.099 4.579 4.480 -0.000 0.000 0.351 135 M C 1.031 177.375 176.300 0.073 0.000 1.443 135 M CA 1.116 56.471 55.300 0.092 0.000 1.031 135 M CB 0.226 32.938 32.600 0.188 0.000 1.893 135 M HN 0.756 nan 8.290 nan 0.000 0.456 136 Q N -0.967 118.872 119.800 0.065 0.000 2.460 136 Q HA -0.232 4.108 4.340 -0.000 0.000 0.248 136 Q C -0.125 175.919 176.000 0.072 0.000 0.847 136 Q CA 0.553 56.394 55.803 0.063 0.000 1.214 136 Q CB -1.690 27.082 28.738 0.058 0.000 1.523 136 Q HN 0.924 nan 8.270 nan 0.000 0.602 137 A N 0.210 123.070 122.820 0.066 0.000 2.296 137 A HA 0.694 5.014 4.320 -0.000 0.000 0.264 137 A C -0.462 177.240 177.584 0.196 0.000 1.097 137 A CA 0.067 52.163 52.037 0.097 0.000 0.811 137 A CB 0.491 19.511 19.000 0.032 0.000 1.072 137 A HN 0.278 nan 8.150 nan 0.000 0.495 138 F N -0.076 119.883 119.950 0.015 0.000 2.574 138 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 138 F C -1.184 174.656 175.800 0.065 0.000 1.130 138 F CA -0.838 57.184 58.000 0.036 0.000 0.936 138 F CB 2.016 41.037 39.000 0.035 0.000 1.219 138 F HN 0.330 nan 8.300 nan 0.000 0.445 139 V N 6.797 126.397 119.914 -0.525 0.000 2.525 139 V HA 0.563 4.683 4.120 -0.000 0.000 0.299 139 V C -1.531 174.243 176.094 -0.534 0.000 1.034 139 V CA -0.767 61.290 62.300 -0.405 0.000 0.863 139 V CB 1.662 33.388 31.823 -0.161 0.000 0.999 139 V HN 0.596 nan 8.190 nan 0.000 0.423 140 F N 4.264 123.858 119.950 -0.594 0.000 2.588 140 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 140 F C 0.276 175.986 175.800 -0.150 0.000 1.134 140 F CA -1.562 56.213 58.000 -0.375 0.000 0.961 140 F CB 1.801 40.521 39.000 -0.466 0.000 1.239 140 F HN 0.599 nan 8.300 nan 0.000 0.448 141 K N 2.653 122.806 120.400 -0.413 0.000 3.077 141 K HA -0.138 4.181 4.320 -0.000 0.000 0.264 141 K C -0.772 175.686 176.600 -0.237 0.000 1.008 141 K CA 1.129 57.146 56.287 -0.450 0.000 0.740 141 K CB -1.496 30.544 32.500 -0.767 0.000 1.273 141 K HN 0.555 nan 8.250 nan 0.000 0.477 142 S N -0.090 115.527 115.700 -0.139 0.000 2.618 142 S HA 0.475 4.945 4.470 -0.000 0.000 0.277 142 S C -1.072 173.496 174.600 -0.053 0.000 1.138 142 S CA -1.111 57.035 58.200 -0.091 0.000 0.844 142 S CB 2.518 65.669 63.200 -0.082 0.000 1.127 142 S HN 0.310 nan 8.310 nan 0.000 0.474 143 K N 1.831 122.207 120.400 -0.040 0.000 2.450 143 K HA 0.609 4.929 4.320 -0.000 0.000 0.257 143 K C -1.602 174.990 176.600 -0.014 0.000 0.953 143 K CA -0.480 55.794 56.287 -0.022 0.000 0.844 143 K CB 0.901 33.385 32.500 -0.026 0.000 1.103 143 K HN 0.401 nan 8.250 nan 0.000 0.429 144 V N 3.888 123.802 119.914 -0.000 0.000 2.407 144 V HA 0.370 4.489 4.120 -0.000 0.000 0.278 144 V C 1.030 177.137 176.094 0.022 0.000 1.037 144 V CA -0.563 61.742 62.300 0.009 0.000 0.900 144 V CB 1.179 33.008 31.823 0.011 0.000 0.983 144 V HN 0.963 nan 8.190 nan 0.000 0.459 145 G N 4.176 112.988 108.800 0.020 0.000 2.570 145 G HA2 0.125 4.085 3.960 -0.000 0.000 0.276 145 G HA3 0.125 4.085 3.960 -0.000 0.000 0.276 145 G C 0.170 175.097 174.900 0.045 0.000 1.346 145 G CA -0.657 44.458 45.100 0.025 0.000 1.034 145 G HN 0.850 nan 8.290 nan 0.000 0.512 146 N N -0.556 118.173 118.700 0.048 0.000 2.467 146 N HA -0.003 4.737 4.740 -0.000 0.000 0.262 146 N C -0.174 175.379 175.510 0.071 0.000 1.234 146 N CA -0.200 52.888 53.050 0.063 0.000 0.952 146 N CB 0.587 39.110 38.487 0.059 0.000 1.158 146 N HN 0.589 nan 8.380 nan 0.000 0.463 147 N N -1.048 117.704 118.700 0.088 0.000 2.721 147 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 147 N C -0.810 174.770 175.510 0.116 0.000 1.072 147 N CA 0.546 53.658 53.050 0.103 0.000 0.710 147 N CB -1.586 36.955 38.487 0.090 0.000 0.993 147 N HN 0.491 nan 8.380 nan 0.000 0.547 148 C N -0.150 119.222 119.300 0.120 0.000 2.349 148 C HA 0.712 5.172 4.460 -0.000 0.000 0.361 148 C C 0.905 176.008 174.990 0.188 0.000 1.189 148 C CA -0.559 58.539 59.018 0.133 0.000 2.155 148 C CB 2.106 29.902 27.740 0.093 0.000 2.336 148 C HN 0.150 nan 8.230 nan 0.000 0.540 149 V N 2.575 122.620 119.914 0.220 0.000 2.525 149 V HA 0.370 4.490 4.120 -0.000 0.000 0.299 149 V C -0.889 175.325 176.094 0.200 0.000 1.034 149 V CA -0.296 62.162 62.300 0.264 0.000 0.863 149 V CB 1.437 33.450 31.823 0.318 0.000 0.999 149 V HN 0.569 nan 8.190 nan 0.000 0.423 150 L N 4.862 126.173 121.223 0.146 0.000 2.264 150 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 150 L C 0.669 177.568 176.870 0.049 0.000 1.039 150 L CA 0.379 55.267 54.840 0.079 0.000 0.829 150 L CB 0.888 42.964 42.059 0.029 0.000 1.211 150 L HN 0.628 nan 8.230 nan 0.000 0.427 151 E N 4.633 124.831 120.200 -0.004 0.000 2.428 151 E HA 0.092 4.442 4.350 -0.000 0.000 0.257 151 E C -2.145 174.466 176.600 0.018 0.000 1.197 151 E CA -1.650 54.672 56.400 -0.130 0.000 0.974 151 E CB 0.134 29.761 29.700 -0.122 0.000 0.976 151 E HN 0.328 nan 8.360 nan 0.000 0.463 152 P HA -0.089 nan 4.420 nan 0.000 0.264 152 P C -0.376 176.975 177.300 0.085 0.000 1.183 152 P CA 0.530 63.694 63.100 0.107 0.000 0.763 152 P CB 0.463 32.258 31.700 0.158 0.000 0.807 153 R N -1.001 119.545 120.500 0.076 0.000 3.989 153 R HA -0.124 4.216 4.340 -0.000 0.000 0.377 153 R C 0.327 176.673 176.300 0.077 0.000 1.158 153 R CA 1.163 57.306 56.100 0.072 0.000 1.035 153 R CB -2.565 27.774 30.300 0.066 0.000 1.557 153 R HN 0.742 nan 8.270 nan 0.000 0.551 154 S N -0.492 115.255 115.700 0.078 0.000 2.669 154 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 154 S C 0.182 174.847 174.600 0.108 0.000 1.225 154 S CA -0.065 58.184 58.200 0.082 0.000 0.991 154 S CB 2.562 65.805 63.200 0.072 0.000 0.987 154 S HN 0.539 nan 8.310 nan 0.000 0.552 155 A N -0.197 122.692 122.820 0.114 0.000 2.574 155 A HA 0.816 5.135 4.320 -0.000 0.000 0.297 155 A C -0.852 176.794 177.584 0.102 0.000 1.062 155 A CA -0.505 51.630 52.037 0.164 0.000 0.686 155 A CB 1.204 20.367 19.000 0.273 0.000 1.285 155 A HN 1.796 nan 8.150 nan 0.000 0.403 156 A N 1.886 124.745 122.820 0.064 0.000 2.340 156 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 156 A C -0.934 176.650 177.584 -0.000 0.000 1.195 156 A CA -0.190 51.857 52.037 0.017 0.000 0.769 156 A CB 0.117 19.108 19.000 -0.015 0.000 1.163 156 A HN 0.748 nan 8.150 nan 0.000 0.472 157 I N 2.153 122.743 120.570 0.034 0.000 2.439 157 I HA 0.527 4.697 4.170 -0.000 0.000 0.285 157 I C 1.074 177.166 176.117 -0.041 0.000 1.021 157 I CA -0.159 61.160 61.300 0.032 0.000 1.091 157 I CB 1.878 39.984 38.000 0.178 0.000 1.242 157 I HN 1.019 nan 8.210 nan 0.000 0.439 158 G N 4.589 113.311 108.800 -0.129 0.000 2.147 158 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 158 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 158 G C -0.111 174.738 174.900 -0.085 0.000 1.005 158 G CA 0.270 45.291 45.100 -0.130 0.000 0.713 158 G HN 0.806 nan 8.290 nan 0.000 0.515 159 V N -4.224 115.647 119.914 -0.072 0.000 3.141 159 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 159 V C 0.007 176.072 176.094 -0.049 0.000 1.157 159 V CA -0.430 61.839 62.300 -0.051 0.000 1.041 159 V CB 2.031 33.833 31.823 -0.035 0.000 1.071 159 V HN 0.418 nan 8.190 nan 0.000 0.441 160 T N 4.161 118.691 114.554 -0.040 0.000 2.758 160 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 160 T C -0.395 174.288 174.700 -0.028 0.000 0.981 160 T CA -0.143 61.937 62.100 -0.034 0.000 0.965 160 T CB 0.700 69.548 68.868 -0.032 0.000 0.927 160 T HN 0.563 nan 8.240 nan 0.000 0.448 161 I N 6.013 126.570 120.570 -0.022 0.000 2.301 161 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 161 I C -2.135 173.974 176.117 -0.013 0.000 1.046 161 I CA -3.545 57.744 61.300 -0.019 0.000 1.282 161 I CB 0.395 38.390 38.000 -0.009 0.000 1.409 161 I HN 0.282 nan 8.210 nan 0.000 0.484 162 P HA 0.039 nan 4.420 nan 0.000 0.268 162 P C -0.462 176.837 177.300 -0.001 0.000 1.208 162 P CA -0.201 62.891 63.100 -0.014 0.000 0.777 162 P CB 0.502 32.189 31.700 -0.022 0.000 0.875 163 D N 1.023 121.427 120.400 0.006 0.000 2.472 163 D HA 0.199 4.839 4.640 -0.000 0.000 0.237 163 D C 1.568 177.883 176.300 0.024 0.000 1.141 163 D CA 1.598 55.611 54.000 0.020 0.000 0.875 163 D CB -0.216 40.596 40.800 0.021 0.000 1.192 163 D HN 0.693 nan 8.370 nan 0.000 0.450 164 G N 1.338 110.164 108.800 0.044 0.000 2.179 164 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.257 164 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.257 164 G C 0.267 175.194 174.900 0.045 0.000 1.010 164 G CA 0.061 45.193 45.100 0.053 0.000 0.736 164 G HN 0.398 nan 8.290 nan 0.000 0.513 165 R N -0.888 119.632 120.500 0.033 0.000 2.828 165 R HA 0.722 5.062 4.340 -0.000 0.000 0.264 165 R C -0.038 176.297 176.300 0.059 0.000 1.022 165 R CA -0.690 55.404 56.100 -0.011 0.000 1.021 165 R CB 1.106 31.367 30.300 -0.064 0.000 1.163 165 R HN 0.569 nan 8.270 nan 0.000 0.494 166 Y N -1.909 118.322 120.300 -0.115 0.000 2.570 166 Y HA 0.709 5.259 4.550 -0.000 0.000 0.345 166 Y C -0.590 175.268 175.900 -0.069 0.000 1.014 166 Y CA -1.269 56.776 58.100 -0.093 0.000 1.063 166 Y CB 1.334 39.679 38.460 -0.191 0.000 1.272 166 Y HN 0.368 nan 8.280 nan 0.000 0.477 167 I N 3.794 124.452 120.570 0.147 0.000 2.355 167 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 167 I C -2.540 173.688 176.117 0.186 0.000 0.999 167 I CA -2.413 58.928 61.300 0.069 0.000 1.163 167 I CB 1.673 39.703 38.000 0.050 0.000 1.316 167 I HN 0.387 nan 8.210 nan 0.000 0.454 168 P HA -0.047 nan 4.420 nan 0.000 0.266 168 P C -0.183 177.203 177.300 0.143 0.000 1.193 168 P CA -0.138 63.099 63.100 0.229 0.000 0.770 168 P CB 0.510 32.315 31.700 0.175 0.000 0.836 169 A N 2.981 125.885 122.820 0.140 0.000 2.566 169 A HA 0.358 4.678 4.320 -0.000 0.000 0.245 169 A C 1.648 179.287 177.584 0.091 0.000 1.056 169 A CA 0.898 52.999 52.037 0.108 0.000 0.757 169 A CB -1.537 17.537 19.000 0.122 0.000 0.979 169 A HN 0.903 nan 8.150 nan 0.000 0.508 170 G N 1.340 110.187 108.800 0.078 0.000 2.205 170 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.261 170 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.261 170 G C 0.413 175.349 174.900 0.059 0.000 0.980 170 G CA 0.514 45.653 45.100 0.065 0.000 0.632 170 G HN 1.256 nan 8.290 nan 0.000 0.533 171 M N 1.818 121.456 119.600 0.062 0.000 2.188 171 M HA 0.537 5.017 4.480 -0.000 0.000 0.354 171 M C -0.177 176.156 176.300 0.056 0.000 1.342 171 M CA -0.217 55.113 55.300 0.051 0.000 1.117 171 M CB 0.999 33.624 32.600 0.042 0.000 1.670 171 M HN -0.031 nan 8.290 nan 0.000 0.466 172 V N 6.793 126.739 119.914 0.053 0.000 2.318 172 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 172 V C -0.337 175.788 176.094 0.052 0.000 1.030 172 V CA -0.687 61.654 62.300 0.068 0.000 0.844 172 V CB 1.009 32.874 31.823 0.069 0.000 1.015 172 V HN 0.651 nan 8.190 nan 0.000 0.460 173 V N 5.157 125.101 119.914 0.049 0.000 2.348 173 V HA 0.297 4.417 4.120 -0.000 0.000 0.270 173 V C 1.130 177.243 176.094 0.031 0.000 1.037 173 V CA 0.326 62.642 62.300 0.027 0.000 0.872 173 V CB 1.161 32.990 31.823 0.010 0.000 1.002 173 V HN 1.017 nan 8.190 nan 0.000 0.464 174 T N -0.601 113.967 114.554 0.024 0.000 3.043 174 T HA 0.217 4.566 4.350 -0.000 0.000 0.272 174 T C 0.484 175.185 174.700 0.002 0.000 0.990 174 T CA 0.310 62.423 62.100 0.022 0.000 0.897 174 T CB 0.316 69.204 68.868 0.034 0.000 1.111 174 T HN 0.681 nan 8.240 nan 0.000 0.529 175 S N 0.140 115.837 115.700 -0.005 0.000 2.536 175 S HA 0.500 4.970 4.470 -0.000 0.000 0.287 175 S C 0.646 175.234 174.600 -0.019 0.000 1.101 175 S CA -0.630 57.563 58.200 -0.013 0.000 0.950 175 S CB 2.453 65.647 63.200 -0.010 0.000 1.056 175 S HN -0.037 nan 8.310 nan 0.000 0.481 176 Q N 2.351 122.137 119.800 -0.023 0.000 2.170 176 Q HA 0.063 4.402 4.340 -0.000 0.000 0.203 176 Q C 2.072 178.056 176.000 -0.026 0.000 0.976 176 Q CA 2.320 58.107 55.803 -0.027 0.000 0.858 176 Q CB -0.826 27.896 28.738 -0.028 0.000 0.907 176 Q HN 0.972 nan 8.270 nan 0.000 0.433 177 A N 0.204 123.011 122.820 -0.023 0.000 1.902 177 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 177 A C 1.923 179.491 177.584 -0.027 0.000 1.181 177 A CA 1.677 53.700 52.037 -0.023 0.000 0.623 177 A CB -0.527 18.462 19.000 -0.019 0.000 0.818 177 A HN 0.533 nan 8.150 nan 0.000 0.443 178 E N -0.292 119.893 120.200 -0.025 0.000 2.051 178 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 178 E C 2.321 178.898 176.600 -0.039 0.000 0.991 178 E CA 0.955 57.337 56.400 -0.029 0.000 0.799 178 E CB -0.295 29.392 29.700 -0.021 0.000 0.748 178 E HN 0.611 nan 8.360 nan 0.000 0.449 179 A N 1.639 124.438 122.820 -0.035 0.000 1.933 179 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 179 A C 1.628 179.183 177.584 -0.048 0.000 1.175 179 A CA 1.679 53.692 52.037 -0.041 0.000 0.628 179 A CB -0.339 18.640 19.000 -0.034 0.000 0.814 179 A HN 0.094 nan 8.150 nan 0.000 0.444 180 D N -0.394 119.981 120.400 -0.042 0.000 2.219 180 D HA -0.063 4.576 4.640 -0.000 0.000 0.205 180 D C 1.355 177.624 176.300 -0.052 0.000 0.970 180 D CA 1.090 55.065 54.000 -0.042 0.000 0.851 180 D CB -0.119 40.661 40.800 -0.034 0.000 0.943 180 D HN 0.466 nan 8.370 nan 0.000 0.488 181 K N -0.073 120.292 120.400 -0.058 0.000 2.410 181 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 181 K C 0.331 176.869 176.600 -0.103 0.000 1.023 181 K CA -0.232 56.014 56.287 -0.069 0.000 1.149 181 K CB 0.478 32.945 32.500 -0.055 0.000 0.859 181 K HN 0.054 nan 8.250 nan 0.000 0.514 182 L N 2.784 123.934 121.223 -0.121 0.000 2.467 182 L HA 0.114 4.454 4.340 -0.000 0.000 0.270 182 L C -1.796 174.917 176.870 -0.262 0.000 1.205 182 L CA -1.735 52.987 54.840 -0.197 0.000 0.828 182 L CB -0.038 41.911 42.059 -0.183 0.000 1.101 182 L HN 0.009 nan 8.230 nan 0.000 0.479 183 P HA 0.070 nan 4.420 nan 0.000 0.272 183 P C -0.951 176.079 177.300 -0.451 0.000 1.230 183 P CA -0.341 62.466 63.100 -0.488 0.000 0.788 183 P CB 0.744 32.011 31.700 -0.721 0.000 0.949 184 E N 0.076 120.154 120.200 -0.203 0.000 2.242 184 E HA 0.290 4.640 4.350 -0.000 0.000 0.275 184 E C -0.615 176.016 176.600 0.053 0.000 1.002 184 E CA -1.021 55.343 56.400 -0.059 0.000 0.841 184 E CB 1.213 30.899 29.700 -0.023 0.000 1.109 184 E HN 0.117 nan 8.360 nan 0.000 0.394 185 V N 3.529 123.491 119.914 0.080 0.000 2.508 185 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 185 V C 0.466 176.615 176.094 0.092 0.000 1.041 185 V CA 0.197 62.547 62.300 0.084 0.000 1.016 185 V CB 0.723 32.638 31.823 0.155 0.000 0.984 185 V HN 0.819 nan 8.190 nan 0.000 0.478 186 T N -0.165 114.457 114.554 0.115 0.000 2.907 186 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 186 T C 0.625 175.366 174.700 0.067 0.000 1.066 186 T CA -0.418 61.734 62.100 0.086 0.000 1.012 186 T CB 1.664 70.577 68.868 0.076 0.000 1.184 186 T HN 0.496 nan 8.240 nan 0.000 0.522 187 D N 0.102 120.522 120.400 0.033 0.000 2.178 187 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 187 D C 1.593 177.856 176.300 -0.062 0.000 0.980 187 D CA 1.620 55.606 54.000 -0.023 0.000 0.842 187 D CB 0.009 40.835 40.800 0.042 0.000 0.948 187 D HN 0.730 nan 8.370 nan 0.000 0.472 188 D N -1.112 119.289 120.400 0.002 0.000 2.340 188 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 188 D C 0.308 176.613 176.300 0.009 0.000 1.039 188 D CA -0.311 53.686 54.000 -0.005 0.000 0.866 188 D CB -0.438 40.376 40.800 0.023 0.000 0.913 188 D HN 0.288 nan 8.370 nan 0.000 0.523 189 Y N 1.841 122.070 120.300 -0.117 0.000 2.425 189 Y HA 0.338 4.888 4.550 -0.000 0.000 0.331 189 Y C 1.451 177.235 175.900 -0.194 0.000 1.157 189 Y CA -0.486 57.524 58.100 -0.150 0.000 1.372 189 Y CB 1.273 39.628 38.460 -0.176 0.000 1.253 189 Y HN -0.049 nan 8.280 nan 0.000 0.536 190 A N 4.934 127.370 122.820 -0.640 0.000 1.978 190 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 190 A C 1.110 178.145 177.584 -0.915 0.000 1.170 190 A CA 1.740 53.372 52.037 -0.675 0.000 0.636 190 A CB -1.030 17.641 19.000 -0.548 0.000 0.810 190 A HN 0.855 nan 8.150 nan 0.000 0.448 191 Y N 0.275 119.749 120.300 -1.376 0.000 2.571 191 Y HA 0.103 4.653 4.550 -0.000 0.000 0.275 191 Y C 2.373 177.942 175.900 -0.551 0.000 1.179 191 Y CA 0.192 57.787 58.100 -0.841 0.000 1.242 191 Y CB -0.125 37.927 38.460 -0.679 0.000 1.126 191 Y HN 0.448 nan 8.280 nan 0.000 0.524 192 S N -0.857 114.594 115.700 -0.414 0.000 2.400 192 S HA -0.214 4.255 4.470 -0.000 0.000 0.232 192 S C 1.235 175.702 174.600 -0.222 0.000 1.025 192 S CA 1.651 59.717 58.200 -0.224 0.000 0.993 192 S CB -0.323 62.668 63.200 -0.349 0.000 0.808 192 S HN 0.464 nan 8.310 nan 0.000 0.478 193 H N 0.535 119.551 119.070 -0.090 0.000 2.586 193 H HA 0.352 4.908 4.556 -0.000 0.000 0.273 193 H C 1.791 177.059 175.328 -0.101 0.000 0.997 193 H CA 0.577 56.579 56.048 -0.076 0.000 1.177 193 H CB -0.479 29.227 29.762 -0.093 0.000 1.471 193 H HN 0.412 nan 8.280 nan 0.000 0.538 194 T N 0.973 115.483 114.554 -0.073 0.000 2.652 194 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 194 T C 2.068 176.700 174.700 -0.113 0.000 1.039 194 T CA 1.794 63.780 62.100 -0.190 0.000 1.153 194 T CB -0.068 68.548 68.868 -0.420 0.000 0.863 194 T HN 0.346 nan 8.240 nan 0.000 0.428 195 N N 1.073 119.758 118.700 -0.026 0.000 2.120 195 N HA -0.136 4.603 4.740 -0.000 0.000 0.188 195 N C 1.987 177.575 175.510 0.129 0.000 1.024 195 N CA 1.623 54.751 53.050 0.130 0.000 0.852 195 N CB -0.132 38.482 38.487 0.211 0.000 1.003 195 N HN 0.661 nan 8.380 nan 0.000 0.424 196 E N -0.305 119.958 120.200 0.105 0.000 2.110 196 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 196 E C 1.867 178.529 176.600 0.104 0.000 0.988 196 E CA 1.309 57.771 56.400 0.104 0.000 0.804 196 E CB -0.369 29.376 29.700 0.075 0.000 0.745 196 E HN 0.391 nan 8.360 nan 0.000 0.458 197 A N 1.692 124.549 122.820 0.062 0.000 1.898 197 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 197 A C 2.546 180.207 177.584 0.128 0.000 1.181 197 A CA 1.348 53.419 52.037 0.055 0.000 0.620 197 A CB -0.695 18.302 19.000 -0.004 0.000 0.819 197 A HN 0.176 nan 8.150 nan 0.000 0.442 198 V N -0.370 119.618 119.914 0.123 0.000 2.407 198 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 198 V C 2.542 178.743 176.094 0.178 0.000 1.055 198 V CA 1.935 64.334 62.300 0.164 0.000 1.049 198 V CB -0.723 31.237 31.823 0.228 0.000 0.662 198 V HN 0.361 nan 8.190 nan 0.000 0.455 199 V N -1.170 118.852 119.914 0.180 0.000 2.358 199 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 199 V C 2.168 178.378 176.094 0.193 0.000 1.047 199 V CA 2.244 64.641 62.300 0.161 0.000 1.035 199 V CB -0.708 31.202 31.823 0.146 0.000 0.658 199 V HN 0.623 nan 8.190 nan 0.000 0.452 200 Y N 0.450 120.814 120.300 0.107 0.000 2.128 200 Y HA -0.254 4.295 4.550 -0.000 0.000 0.284 200 Y C 2.412 178.441 175.900 0.216 0.000 1.154 200 Y CA 2.100 60.294 58.100 0.158 0.000 1.149 200 Y CB -0.192 38.324 38.460 0.093 0.000 0.976 200 Y HN 0.037 nan 8.280 nan 0.000 0.505 201 V N 0.885 120.984 119.914 0.308 0.000 2.295 201 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 201 V C 2.064 178.253 176.094 0.158 0.000 1.049 201 V CA 2.286 64.709 62.300 0.205 0.000 1.024 201 V CB -0.671 31.252 31.823 0.167 0.000 0.648 201 V HN 0.506 nan 8.190 nan 0.000 0.447 202 N N -0.024 118.760 118.700 0.139 0.000 2.244 202 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 202 N C 1.772 177.324 175.510 0.070 0.000 1.016 202 N CA 1.335 54.451 53.050 0.110 0.000 0.866 202 N CB -0.020 38.526 38.487 0.098 0.000 0.980 202 N HN 0.343 nan 8.380 nan 0.000 0.430 203 V N 0.921 120.851 119.914 0.027 0.000 2.427 203 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 203 V C 1.671 177.660 176.094 -0.175 0.000 1.051 203 V CA 1.634 63.885 62.300 -0.082 0.000 1.048 203 V CB -0.583 31.154 31.823 -0.144 0.000 0.666 203 V HN 0.276 nan 8.190 nan 0.000 0.456 204 H N -0.622 118.362 119.070 -0.143 0.000 2.389 204 H HA -0.011 4.544 4.556 -0.000 0.000 0.299 204 H C 2.150 177.425 175.328 -0.089 0.000 1.081 204 H CA 1.446 57.408 56.048 -0.143 0.000 1.345 204 H CB -0.151 29.503 29.762 -0.181 0.000 1.393 204 H HN 0.266 nan 8.280 nan 0.000 0.520 205 L N -0.302 120.963 121.223 0.070 0.000 2.056 205 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 205 L C 2.690 179.609 176.870 0.082 0.000 1.078 205 L CA 0.848 55.719 54.840 0.052 0.000 0.749 205 L CB -0.496 41.671 42.059 0.179 0.000 0.901 205 L HN 0.346 nan 8.230 nan 0.000 0.433 206 A N 0.047 122.919 122.820 0.087 0.000 1.908 206 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 206 A C 2.185 179.773 177.584 0.007 0.000 1.181 206 A CA 2.156 54.248 52.037 0.092 0.000 0.627 206 A CB -0.494 18.556 19.000 0.084 0.000 0.818 206 A HN 0.411 nan 8.150 nan 0.000 0.445 207 E N -0.076 120.094 120.200 -0.051 0.000 2.072 207 E HA -0.013 4.336 4.350 -0.000 0.000 0.191 207 E C 2.018 178.560 176.600 -0.096 0.000 0.985 207 E CA 1.571 57.927 56.400 -0.074 0.000 0.801 207 E CB -0.883 28.745 29.700 -0.121 0.000 0.750 207 E HN 0.379 nan 8.360 nan 0.000 0.452 208 G N -0.717 108.000 108.800 -0.138 0.000 2.446 208 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 208 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 208 G C 1.400 176.124 174.900 -0.293 0.000 1.168 208 G CA 1.083 46.054 45.100 -0.215 0.000 0.771 208 G HN 0.380 nan 8.290 nan 0.000 0.551 209 Y N 0.739 120.836 120.300 -0.338 0.000 2.293 209 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 209 Y C 2.878 178.472 175.900 -0.509 0.000 1.137 209 Y CA 1.087 58.808 58.100 -0.632 0.000 1.202 209 Y CB 0.175 37.774 38.460 -1.435 0.000 0.990 209 Y HN -0.016 nan 8.280 nan 0.000 0.537 210 K N 0.672 120.991 120.400 -0.135 0.000 2.147 210 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 210 K C 1.401 178.022 176.600 0.035 0.000 1.049 210 K CA 1.312 57.639 56.287 0.068 0.000 0.936 210 K CB -0.322 32.223 32.500 0.075 0.000 0.722 210 K HN 0.519 nan 8.250 nan 0.000 0.446 211 E N -0.018 120.167 120.200 -0.025 0.000 2.511 211 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 211 E C 1.269 177.863 176.600 -0.011 0.000 1.066 211 E CA 0.962 57.349 56.400 -0.021 0.000 0.871 211 E CB 0.095 29.768 29.700 -0.046 0.000 0.863 211 E HN 0.384 nan 8.360 nan 0.000 0.520 212 T N -2.521 112.035 114.554 0.003 0.000 3.040 212 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 212 T C 1.032 175.779 174.700 0.078 0.000 1.058 212 T CA -0.124 61.995 62.100 0.031 0.000 0.988 212 T CB 0.270 69.166 68.868 0.047 0.000 0.993 212 T HN 0.029 nan 8.240 nan 0.000 0.519 213 S N 0.000 115.764 115.700 0.106 0.000 2.498 213 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 213 S CA 0.000 58.272 58.200 0.119 0.000 1.107 213 S CB 0.000 63.312 63.200 0.186 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517