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 3kb1_1_A DATA FIRST_RESID 4 DATA SEQUENCE RVTDEDIKER LDKIGFRIAV XSGKGGVGKS TVTALLAVHY AKQGKKVGIL DATA SEQUENCE DADFLGPSIP HLFGLEKGKV AVSDEGLEPV LTQRLGIKVX SIQFLLXXXX DATA SEQUENCE XXXXXXXXLI AGXIREFLGR VAWGELDYLL IDLPPGTGDA PLTVXQDAKP DATA SEQUENCE NGAVIVSTPQ ELTAAVVEKA ITXAEQTKTA VLGIVENXAY FECPNCGERT DATA SEQUENCE YLFGEGKASE LARKYKIEFI TEIPIDSDLL KLSDLGRVEE YEPDWFEFFP DATA SEQUENCE YLEHH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.307 176.300 0.012 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 V N 4.613 124.538 119.914 0.019 0.000 2.584 5 V HA 0.068 3.808 4.120 -0.632 0.000 0.303 5 V C 0.468 176.574 176.094 0.020 0.000 1.035 5 V CA 1.206 63.521 62.300 0.026 0.000 1.172 5 V CB 0.737 32.586 31.823 0.042 0.000 0.896 5 V HN 0.455 nan 8.190 nan 0.000 0.486 6 T N 2.461 117.026 114.554 0.018 0.000 2.903 6 T HA 0.107 4.077 4.350 -0.632 0.000 0.314 6 T C 0.638 175.347 174.700 0.015 0.000 1.078 6 T CA 0.333 62.441 62.100 0.013 0.000 1.114 6 T CB 0.504 69.379 68.868 0.012 0.000 0.987 6 T HN 0.772 nan 8.240 nan 0.000 0.548 7 D N 0.529 120.934 120.400 0.009 0.000 2.378 7 D HA -0.012 4.249 4.640 -0.632 0.000 0.222 7 D C 1.759 178.064 176.300 0.008 0.000 0.980 7 D CA 1.005 55.009 54.000 0.008 0.000 0.907 7 D CB 0.074 40.874 40.800 0.002 0.000 0.899 7 D HN 0.940 nan 8.370 nan 0.000 0.527 8 E N -0.786 119.419 120.200 0.009 0.000 2.489 8 E HA 0.016 3.987 4.350 -0.632 0.000 0.204 8 E C 0.796 177.404 176.600 0.014 0.000 1.006 8 E CA 0.022 56.427 56.400 0.008 0.000 0.936 8 E CB 0.240 29.943 29.700 0.005 0.000 1.002 8 E HN -0.047 nan 8.360 nan 0.000 0.488 9 D N 0.956 121.368 120.400 0.020 0.000 2.234 9 D HA -0.031 4.229 4.640 -0.632 0.000 0.205 9 D C 1.731 178.054 176.300 0.038 0.000 0.962 9 D CA 0.558 54.574 54.000 0.027 0.000 0.855 9 D CB 0.202 41.019 40.800 0.029 0.000 0.951 9 D HN 0.133 nan 8.370 nan 0.000 0.500 10 I N 0.900 121.493 120.570 0.038 0.000 2.252 10 I HA -0.194 3.597 4.170 -0.632 0.000 0.245 10 I C 2.315 178.453 176.117 0.034 0.000 1.102 10 I CA 0.891 62.220 61.300 0.048 0.000 1.385 10 I CB -1.057 36.966 38.000 0.039 0.000 1.064 10 I HN 0.148 nan 8.210 nan 0.000 0.414 11 K N 1.731 122.141 120.400 0.018 0.000 2.032 11 K HA -0.274 3.666 4.320 -0.632 0.000 0.218 11 K C 1.839 178.447 176.600 0.013 0.000 1.054 11 K CA 2.501 58.793 56.287 0.007 0.000 0.941 11 K CB -0.131 32.371 32.500 0.003 0.000 0.720 11 K HN 0.306 nan 8.250 nan 0.000 0.449 12 E N -0.426 119.787 120.200 0.021 0.000 2.268 12 E HA -0.177 3.794 4.350 -0.632 0.000 0.195 12 E C 1.985 178.608 176.600 0.039 0.000 0.995 12 E CA 0.911 57.326 56.400 0.024 0.000 0.836 12 E CB 0.017 29.731 29.700 0.024 0.000 0.763 12 E HN 0.223 nan 8.360 nan 0.000 0.491 13 R N 0.713 121.245 120.500 0.054 0.000 2.057 13 R HA 0.062 4.022 4.340 -0.632 0.000 0.224 13 R C 1.726 178.074 176.300 0.080 0.000 1.136 13 R CA 1.061 57.215 56.100 0.090 0.000 0.968 13 R CB -0.322 30.056 30.300 0.129 0.000 0.863 13 R HN 0.140 nan 8.270 nan 0.000 0.433 14 L N 0.666 121.914 121.223 0.041 0.000 2.551 14 L HA 0.011 3.971 4.340 -0.632 0.000 0.228 14 L C 0.913 177.773 176.870 -0.017 0.000 1.153 14 L CA 0.757 55.594 54.840 -0.006 0.000 0.851 14 L CB -0.345 41.690 42.059 -0.039 0.000 0.959 14 L HN 0.182 nan 8.230 nan 0.000 0.451 15 D N 0.031 120.432 120.400 0.001 0.000 2.378 15 D HA -0.110 4.151 4.640 -0.632 0.000 0.222 15 D C 1.823 178.124 176.300 0.002 0.000 0.980 15 D CA 0.708 54.706 54.000 -0.004 0.000 0.907 15 D CB 0.279 41.081 40.800 0.004 0.000 0.899 15 D HN 0.016 nan 8.370 nan 0.000 0.527 16 K N -0.340 120.068 120.400 0.013 0.000 2.354 16 K HA 0.177 4.118 4.320 -0.632 0.000 0.194 16 K C -0.077 176.526 176.600 0.005 0.000 1.038 16 K CA -0.100 56.200 56.287 0.022 0.000 1.052 16 K CB 0.785 33.314 32.500 0.048 0.000 0.861 16 K HN 0.121 nan 8.250 nan 0.000 0.535 17 I N 0.902 121.457 120.570 -0.025 0.000 2.301 17 I HA 0.119 3.910 4.170 -0.632 0.000 0.292 17 I C 1.585 177.643 176.117 -0.098 0.000 1.046 17 I CA -0.090 61.167 61.300 -0.073 0.000 1.282 17 I CB 1.226 39.151 38.000 -0.125 0.000 1.409 17 I HN 0.098 nan 8.210 nan 0.000 0.484 18 G N 5.789 114.526 108.800 -0.105 0.000 2.422 18 G HA2 -0.158 3.422 3.960 -0.632 0.000 0.218 18 G HA3 -0.158 3.422 3.960 -0.632 0.000 0.218 18 G C 0.267 175.088 174.900 -0.132 0.000 1.146 18 G CA 0.675 45.713 45.100 -0.103 0.000 0.769 18 G HN 0.415 nan 8.290 nan 0.000 0.547 19 F N -0.481 119.206 119.950 -0.438 0.000 2.604 19 F HA 0.582 4.756 4.527 -0.588 0.000 0.316 19 F C -0.742 174.904 175.800 -0.256 0.000 1.136 19 F CA -1.194 56.570 58.000 -0.393 0.000 0.989 19 F CB 1.655 40.297 39.000 -0.596 0.000 1.258 19 F HN -0.212 nan 8.300 nan 0.000 0.451 20 R N 6.762 127.111 120.500 -0.252 0.000 2.310 20 R HA 0.632 4.592 4.340 -0.632 0.000 0.324 20 R C -1.198 175.148 176.300 0.076 0.000 0.955 20 R CA -0.608 55.442 56.100 -0.084 0.000 0.830 20 R CB 1.562 31.752 30.300 -0.184 0.000 1.154 20 R HN 0.537 nan 8.270 nan 0.000 0.458 21 I N 1.921 122.640 120.570 0.247 0.000 2.412 21 I HA 0.486 4.276 4.170 -0.632 0.000 0.296 21 I C -0.018 176.188 176.117 0.148 0.000 0.987 21 I CA -0.828 60.650 61.300 0.296 0.000 1.180 21 I CB 2.041 40.264 38.000 0.371 0.000 1.340 21 I HN 0.572 nan 8.210 nan 0.000 0.455 22 A N 6.073 128.975 122.820 0.136 0.000 2.342 22 A HA 0.831 4.772 4.320 -0.632 0.000 0.323 22 A C -0.510 177.138 177.584 0.106 0.000 1.125 22 A CA -0.462 51.631 52.037 0.093 0.000 0.785 22 A CB 1.256 20.299 19.000 0.070 0.000 1.221 22 A HN 0.454 nan 8.150 nan 0.000 0.463 26 G N 0.906 109.729 108.800 0.038 0.000 2.559 26 G HA2 0.293 3.873 3.960 -0.632 0.000 0.216 26 G HA3 0.293 3.873 3.960 -0.632 0.000 0.216 26 G C 0.335 175.251 174.900 0.028 0.000 1.126 26 G CA 1.065 46.185 45.100 0.032 0.000 0.778 26 G HN 1.211 nan 8.290 nan 0.000 0.543 27 K N -2.944 117.473 120.400 0.028 0.000 2.872 27 K HA 0.465 4.406 4.320 -0.632 0.000 0.291 27 K C -0.164 176.451 176.600 0.024 0.000 1.000 27 K CA -0.596 55.706 56.287 0.024 0.000 0.750 27 K CB -0.150 32.363 32.500 0.021 0.000 1.415 27 K HN 0.047 nan 8.250 nan 0.000 0.361 28 G N -1.582 107.230 108.800 0.020 0.000 2.522 28 G HA2 0.465 4.045 3.960 -0.632 0.000 0.304 28 G HA3 0.465 4.045 3.960 -0.632 0.000 0.304 28 G C 0.832 175.739 174.900 0.012 0.000 1.210 28 G CA -0.124 44.987 45.100 0.017 0.000 0.960 28 G HN 1.474 nan 8.290 nan 0.000 0.497 29 G N -1.824 106.980 108.800 0.006 0.000 2.377 29 G HA2 -0.291 3.290 3.960 -0.632 0.000 0.250 29 G HA3 -0.291 3.290 3.960 -0.632 0.000 0.250 29 G C 1.632 176.532 174.900 -0.001 0.000 1.039 29 G CA 1.450 46.550 45.100 -0.000 0.000 0.625 29 G HN 1.882 nan 8.290 nan 0.000 0.526 30 V N -1.183 118.735 119.914 0.007 0.000 2.688 30 V HA 0.337 4.077 4.120 -0.632 0.000 0.256 30 V C 2.067 178.160 176.094 -0.001 0.000 1.084 30 V CA 1.750 64.054 62.300 0.007 0.000 1.103 30 V CB -1.138 30.697 31.823 0.020 0.000 0.688 30 V HN 2.493 nan 8.190 nan 0.000 0.480 31 G N 0.558 109.357 108.800 -0.001 0.000 2.414 31 G HA2 -0.256 3.325 3.960 -0.632 0.000 0.256 31 G HA3 -0.256 3.325 3.960 -0.632 0.000 0.256 31 G C 0.485 175.393 174.900 0.012 0.000 1.128 31 G CA 0.490 45.585 45.100 -0.008 0.000 0.944 31 G HN 0.698 nan 8.290 nan 0.000 0.500 32 K N -0.310 120.105 120.400 0.024 0.000 2.076 32 K HA 0.064 4.005 4.320 -0.632 0.000 0.204 32 K C 2.495 179.121 176.600 0.044 0.000 1.051 32 K CA 1.529 57.842 56.287 0.043 0.000 0.949 32 K CB -0.200 32.329 32.500 0.048 0.000 0.726 32 K HN 0.322 nan 8.250 nan 0.000 0.443 33 S N 0.340 116.060 115.700 0.033 0.000 2.383 33 S HA -0.080 4.010 4.470 -0.632 0.000 0.227 33 S C 1.845 176.455 174.600 0.017 0.000 1.026 33 S CA 1.586 59.807 58.200 0.035 0.000 0.981 33 S CB -0.221 62.996 63.200 0.028 0.000 0.818 33 S HN 0.414 nan 8.310 nan 0.000 0.472 34 T N 2.055 116.603 114.554 -0.009 0.000 2.777 34 T HA -0.026 3.944 4.350 -0.632 0.000 0.266 34 T C 1.950 176.646 174.700 -0.006 0.000 1.040 34 T CA 1.013 63.087 62.100 -0.044 0.000 1.141 34 T CB -0.351 68.475 68.868 -0.070 0.000 0.868 34 T HN 0.147 nan 8.240 nan 0.000 0.444 35 V N 1.559 121.497 119.914 0.039 0.000 2.295 35 V HA -0.208 3.532 4.120 -0.632 0.000 0.246 35 V C 2.777 178.906 176.094 0.058 0.000 1.049 35 V CA 2.095 64.465 62.300 0.117 0.000 1.024 35 V CB -1.153 30.766 31.823 0.160 0.000 0.648 35 V HN 0.539 nan 8.190 nan 0.000 0.447 36 T N 0.540 115.114 114.554 0.035 0.000 2.624 36 T HA -0.311 3.660 4.350 -0.632 0.000 0.268 36 T C 2.044 176.764 174.700 0.033 0.000 1.041 36 T CA 2.022 64.130 62.100 0.013 0.000 1.159 36 T CB -0.616 68.285 68.868 0.056 0.000 0.863 36 T HN 0.607 nan 8.240 nan 0.000 0.434 37 A N 1.243 124.115 122.820 0.087 0.000 1.892 37 A HA -0.100 3.840 4.320 -0.632 0.000 0.218 37 A C 2.177 179.845 177.584 0.140 0.000 1.188 37 A CA 1.529 53.675 52.037 0.181 0.000 0.631 37 A CB -0.861 18.094 19.000 -0.075 0.000 0.822 37 A HN 0.372 nan 8.150 nan 0.000 0.447 38 L N -1.309 119.947 121.223 0.055 0.000 2.201 38 L HA -0.069 3.891 4.340 -0.632 0.000 0.212 38 L C 2.258 179.070 176.870 -0.097 0.000 1.105 38 L CA 1.316 56.213 54.840 0.096 0.000 0.775 38 L CB -0.998 41.219 42.059 0.263 0.000 0.913 38 L HN 0.463 nan 8.230 nan 0.000 0.440 39 L N -0.920 120.058 121.223 -0.409 0.000 2.270 39 L HA 0.109 4.069 4.340 -0.632 0.000 0.210 39 L C 2.346 179.047 176.870 -0.283 0.000 1.104 39 L CA 1.426 55.775 54.840 -0.819 0.000 0.804 39 L CB -0.609 40.824 42.059 -1.043 0.000 0.937 39 L HN 0.134 nan 8.230 nan 0.000 0.450 40 A N -1.372 121.404 122.820 -0.073 0.000 1.930 40 A HA -0.037 3.903 4.320 -0.632 0.000 0.215 40 A C 2.186 179.798 177.584 0.047 0.000 1.176 40 A CA 1.473 53.530 52.037 0.034 0.000 0.632 40 A CB -0.784 18.260 19.000 0.074 0.000 0.819 40 A HN 0.209 nan 8.150 nan 0.000 0.445 41 V N -0.083 119.888 119.914 0.094 0.000 2.427 41 V HA -0.247 3.493 4.120 -0.632 0.000 0.248 41 V C 2.468 178.584 176.094 0.036 0.000 1.051 41 V CA 2.419 64.785 62.300 0.110 0.000 1.048 41 V CB -0.929 31.004 31.823 0.183 0.000 0.666 41 V HN 0.886 nan 8.190 nan 0.000 0.456 42 H N -0.458 118.545 119.070 -0.111 0.000 2.290 42 H HA -0.229 3.977 4.556 -0.582 0.000 0.298 42 H C 2.051 177.255 175.328 -0.206 0.000 1.087 42 H CA 2.333 58.261 56.048 -0.202 0.000 1.291 42 H CB -0.429 29.091 29.762 -0.403 0.000 1.369 42 H HN 0.435 nan 8.280 nan 0.000 0.492 43 Y N -0.002 120.003 120.300 -0.492 0.000 2.373 43 Y HA 0.065 4.250 4.550 -0.609 0.000 0.293 43 Y C 2.749 178.479 175.900 -0.284 0.000 1.129 43 Y CA 0.948 58.742 58.100 -0.510 0.000 1.226 43 Y CB -0.721 37.461 38.460 -0.464 0.000 1.000 43 Y HN 0.454 nan 8.280 nan 0.000 0.549 44 A N 0.242 123.048 122.820 -0.024 0.000 1.854 44 A HA -0.145 3.795 4.320 -0.632 0.000 0.214 44 A C 2.123 179.688 177.584 -0.032 0.000 1.192 44 A CA 1.361 53.390 52.037 -0.013 0.000 0.611 44 A CB -0.444 18.556 19.000 0.000 0.000 0.832 44 A HN 0.346 nan 8.150 nan 0.000 0.442 45 K N 0.072 120.444 120.400 -0.048 0.000 2.360 45 K HA -0.143 3.798 4.320 -0.632 0.000 0.201 45 K C 1.524 178.087 176.600 -0.061 0.000 1.046 45 K CA 1.292 57.553 56.287 -0.043 0.000 0.940 45 K CB -0.127 32.352 32.500 -0.035 0.000 0.748 45 K HN 0.605 nan 8.250 nan 0.000 0.465 46 Q N -0.559 119.181 119.800 -0.099 0.000 2.320 46 Q HA 0.079 4.040 4.340 -0.632 0.000 0.201 46 Q C 0.857 176.847 176.000 -0.018 0.000 0.910 46 Q CA 0.441 56.199 55.803 -0.075 0.000 0.946 46 Q CB 0.856 29.517 28.738 -0.128 0.000 1.062 46 Q HN 0.524 nan 8.270 nan 0.000 0.503 47 G N 1.472 110.266 108.800 -0.011 0.000 2.195 47 G HA2 -0.269 3.312 3.960 -0.632 0.000 0.246 47 G HA3 -0.269 3.312 3.960 -0.632 0.000 0.246 47 G C 0.076 174.990 174.900 0.024 0.000 0.984 47 G CA -0.187 44.920 45.100 0.012 0.000 0.633 47 G HN 0.232 nan 8.290 nan 0.000 0.525 48 K N 0.675 121.086 120.400 0.018 0.000 2.258 48 K HA 0.420 4.360 4.320 -0.632 0.000 0.264 48 K C 0.189 176.800 176.600 0.018 0.000 1.007 48 K CA -0.078 56.220 56.287 0.018 0.000 0.941 48 K CB 0.660 33.149 32.500 -0.018 0.000 0.966 48 K HN 0.160 nan 8.250 nan 0.000 0.480 49 K N 1.809 122.225 120.400 0.026 0.000 2.285 49 K HA 0.214 4.155 4.320 -0.632 0.000 0.286 49 K C -0.686 175.933 176.600 0.032 0.000 1.072 49 K CA -0.437 55.868 56.287 0.029 0.000 0.913 49 K CB 1.024 33.547 32.500 0.037 0.000 1.067 49 K HN 0.202 nan 8.250 nan 0.000 0.479 50 V N 1.567 121.498 119.914 0.028 0.000 2.769 50 V HA 0.681 4.421 4.120 -0.632 0.000 0.312 50 V C 0.426 176.544 176.094 0.040 0.000 1.058 50 V CA -0.916 61.402 62.300 0.030 0.000 0.952 50 V CB 1.968 33.802 31.823 0.019 0.000 1.019 50 V HN 0.904 nan 8.190 nan 0.000 0.445 51 G N 2.735 111.551 108.800 0.025 0.000 2.662 51 G HA2 0.764 4.345 3.960 -0.632 0.000 0.302 51 G HA3 0.764 4.345 3.960 -0.632 0.000 0.302 51 G C -1.379 173.498 174.900 -0.039 0.000 1.389 51 G CA -0.528 44.613 45.100 0.069 0.000 0.998 51 G HN 0.570 nan 8.290 nan 0.000 0.502 52 I N 1.453 122.058 120.570 0.058 0.000 2.474 52 I HA 0.403 4.194 4.170 -0.632 0.000 0.294 52 I C -0.573 175.587 176.117 0.071 0.000 1.005 52 I CA -0.777 60.533 61.300 0.016 0.000 1.113 52 I CB 2.483 40.511 38.000 0.047 0.000 1.289 52 I HN 0.215 nan 8.210 nan 0.000 0.436 53 L N 5.501 126.715 121.223 -0.015 0.000 2.387 53 L HA 0.341 4.302 4.340 -0.632 0.000 0.259 53 L C -0.435 176.489 176.870 0.089 0.000 1.050 53 L CA -0.536 54.349 54.840 0.074 0.000 0.922 53 L CB 0.566 42.619 42.059 -0.010 0.000 1.280 53 L HN 0.556 nan 8.230 nan 0.000 0.449 54 D N 3.494 123.919 120.400 0.041 0.000 2.383 54 D HA 0.044 4.305 4.640 -0.632 0.000 0.275 54 D C 0.807 177.177 176.300 0.117 0.000 1.344 54 D CA 0.501 54.524 54.000 0.037 0.000 0.984 54 D CB 1.203 41.968 40.800 -0.059 0.000 1.104 54 D HN 0.528 nan 8.370 nan 0.000 0.524 55 A N 3.866 126.805 122.820 0.198 0.000 2.507 55 A HA 0.113 4.054 4.320 -0.632 0.000 0.270 55 A C 0.535 178.356 177.584 0.396 0.000 1.318 55 A CA -0.448 51.803 52.037 0.357 0.000 0.924 55 A CB 0.203 19.375 19.000 0.287 0.000 1.061 55 A HN 0.444 nan 8.150 nan 0.000 0.516 56 D N -0.491 120.064 120.400 0.259 0.000 2.493 56 D HA 0.377 4.637 4.640 -0.632 0.000 0.235 56 D C 0.269 176.718 176.300 0.249 0.000 1.117 56 D CA -0.609 53.532 54.000 0.235 0.000 0.930 56 D CB -0.173 40.699 40.800 0.121 0.000 1.010 56 D HN 0.163 nan 8.370 nan 0.000 0.514 57 F N 1.590 121.563 119.950 0.039 0.000 2.186 57 F HA -0.063 4.083 4.527 -0.634 0.000 0.299 57 F C 2.144 177.955 175.800 0.019 0.000 1.090 57 F CA 0.464 58.483 58.000 0.032 0.000 1.307 57 F CB -0.533 38.482 39.000 0.025 0.000 1.019 57 F HN 0.319 nan 8.300 nan 0.000 0.489 58 L N -0.799 120.555 121.223 0.218 0.000 1.971 58 L HA -0.114 3.847 4.340 -0.632 0.000 0.215 58 L C 1.470 178.384 176.870 0.074 0.000 1.072 58 L CA 1.595 56.504 54.840 0.115 0.000 0.758 58 L CB -1.048 41.060 42.059 0.081 0.000 0.889 58 L HN 0.242 nan 8.230 nan 0.000 0.433 59 G N -0.004 108.833 108.800 0.063 0.000 3.598 59 G HA2 0.369 3.949 3.960 -0.632 0.000 0.320 59 G HA3 0.369 3.949 3.960 -0.632 0.000 0.320 59 G C -2.762 172.149 174.900 0.018 0.000 1.560 59 G CA -0.503 44.614 45.100 0.028 0.000 0.904 59 G HN -0.093 nan 8.290 nan 0.000 0.489 60 P HA 0.154 nan 4.420 nan 0.000 0.273 60 P C 0.602 177.900 177.300 -0.004 0.000 1.319 60 P CA -0.083 63.008 63.100 -0.015 0.000 0.885 60 P CB 1.221 32.881 31.700 -0.067 0.000 1.015 61 S N 2.532 118.239 115.700 0.012 0.000 2.559 61 S HA 0.102 4.192 4.470 -0.632 0.000 0.226 61 S C 1.732 176.378 174.600 0.077 0.000 1.000 61 S CA -0.332 57.883 58.200 0.025 0.000 0.948 61 S CB -0.136 63.055 63.200 -0.015 0.000 0.870 61 S HN 0.206 nan 8.310 nan 0.000 0.497 62 I N 3.409 124.027 120.570 0.080 0.000 2.142 62 I HA -0.047 3.744 4.170 -0.632 0.000 0.240 62 I C -0.418 175.844 176.117 0.242 0.000 1.078 62 I CA 0.984 62.378 61.300 0.157 0.000 1.343 62 I CB -2.101 35.995 38.000 0.159 0.000 1.046 62 I HN 0.194 nan 8.210 nan 0.000 0.405 63 P HA -0.232 nan 4.420 nan 0.000 0.218 63 P C 1.613 179.057 177.300 0.239 0.000 1.148 63 P CA 1.743 64.994 63.100 0.251 0.000 0.822 63 P CB -0.492 31.303 31.700 0.158 0.000 0.784 64 H N 0.309 119.431 119.070 0.087 0.000 2.495 64 H HA 0.075 4.251 4.556 -0.634 0.000 0.287 64 H C 1.879 177.197 175.328 -0.016 0.000 1.033 64 H CA 0.607 56.681 56.048 0.043 0.000 1.307 64 H CB -0.377 29.394 29.762 0.015 0.000 1.401 64 H HN 0.097 nan 8.280 nan 0.000 0.555 65 L N -0.486 120.741 121.223 0.007 0.000 2.217 65 L HA -0.074 3.887 4.340 -0.632 0.000 0.211 65 L C 1.037 177.624 176.870 -0.472 0.000 1.107 65 L CA 0.627 55.312 54.840 -0.259 0.000 0.783 65 L CB -0.157 41.641 42.059 -0.436 0.000 0.919 65 L HN 0.103 nan 8.230 nan 0.000 0.442 66 F N -0.455 119.494 119.950 -0.002 0.000 2.708 66 F HA 0.360 4.504 4.527 -0.638 0.000 0.300 66 F C 1.530 177.316 175.800 -0.023 0.000 1.118 66 F CA -0.258 57.742 58.000 0.000 0.000 1.307 66 F CB -0.098 38.922 39.000 0.034 0.000 0.986 66 F HN 0.016 nan 8.300 nan 0.000 0.522 67 G N 1.160 109.975 108.800 0.025 0.000 2.341 67 G HA2 -0.303 3.277 3.960 -0.632 0.000 0.292 67 G HA3 -0.303 3.277 3.960 -0.632 0.000 0.292 67 G C 0.261 175.189 174.900 0.047 0.000 1.021 67 G CA 0.041 45.131 45.100 -0.017 0.000 0.905 67 G HN 0.261 nan 8.290 nan 0.000 0.508 68 L N -0.128 121.165 121.223 0.117 0.000 2.978 68 L HA 0.397 4.358 4.340 -0.632 0.000 0.239 68 L C 1.662 178.632 176.870 0.168 0.000 1.293 68 L CA 0.039 54.963 54.840 0.139 0.000 1.085 68 L CB 0.728 42.951 42.059 0.274 0.000 1.432 68 L HN 0.240 nan 8.230 nan 0.000 0.512 69 E N 0.844 121.103 120.200 0.099 0.000 2.472 69 E HA -0.127 3.844 4.350 -0.632 0.000 0.200 69 E C 1.245 177.887 176.600 0.070 0.000 1.046 69 E CA 0.391 56.856 56.400 0.108 0.000 0.871 69 E CB 0.058 29.798 29.700 0.067 0.000 0.806 69 E HN 0.393 nan 8.360 nan 0.000 0.533 70 K N -0.119 120.285 120.400 0.005 0.000 3.322 70 K HA 0.141 4.082 4.320 -0.632 0.000 0.291 70 K C 0.315 176.825 176.600 -0.151 0.000 1.131 70 K CA 0.137 56.388 56.287 -0.060 0.000 1.185 70 K CB -0.286 32.161 32.500 -0.088 0.000 1.338 70 K HN -0.046 nan 8.250 nan 0.000 0.380 71 G N 1.742 110.524 108.800 -0.029 0.000 2.195 71 G HA2 -0.081 3.499 3.960 -0.632 0.000 0.264 71 G HA3 -0.081 3.499 3.960 -0.632 0.000 0.264 71 G C -0.771 174.051 174.900 -0.130 0.000 1.148 71 G CA -0.028 45.064 45.100 -0.013 0.000 1.023 71 G HN 0.502 nan 8.290 nan 0.000 0.429 72 K N 2.184 122.372 120.400 -0.353 0.000 2.636 72 K HA 0.290 4.230 4.320 -0.632 0.000 0.286 72 K C -0.749 175.716 176.600 -0.225 0.000 1.100 72 K CA -0.562 55.612 56.287 -0.187 0.000 0.991 72 K CB 1.473 33.882 32.500 -0.152 0.000 1.323 72 K HN 0.307 nan 8.250 nan 0.000 0.478 73 V N 2.923 122.781 119.914 -0.093 0.000 2.406 73 V HA 0.705 4.446 4.120 -0.632 0.000 0.272 73 V C 0.341 176.395 176.094 -0.066 0.000 1.043 73 V CA -0.694 61.564 62.300 -0.070 0.000 0.915 73 V CB 0.989 32.828 31.823 0.026 0.000 0.988 73 V HN 0.807 nan 8.190 nan 0.000 0.466 74 A N 4.421 127.188 122.820 -0.088 0.000 2.320 74 A HA 0.851 4.792 4.320 -0.632 0.000 0.334 74 A C -0.530 177.016 177.584 -0.063 0.000 1.147 74 A CA -0.661 51.334 52.037 -0.070 0.000 0.820 74 A CB 1.862 20.814 19.000 -0.079 0.000 1.218 74 A HN 1.059 nan 8.150 nan 0.000 0.482 75 V N 1.988 121.875 119.914 -0.046 0.000 2.540 75 V HA 0.749 4.489 4.120 -0.632 0.000 0.302 75 V C 0.049 176.120 176.094 -0.038 0.000 1.035 75 V CA 0.456 62.731 62.300 -0.041 0.000 0.873 75 V CB 1.525 33.334 31.823 -0.024 0.000 0.992 75 V HN 1.555 nan 8.190 nan 0.000 0.428 76 S N 3.628 119.303 115.700 -0.042 0.000 2.841 76 S HA 0.533 4.624 4.470 -0.632 0.000 0.318 76 S C 0.556 175.139 174.600 -0.027 0.000 1.127 76 S CA -0.149 58.030 58.200 -0.035 0.000 0.883 76 S CB 1.484 64.660 63.200 -0.040 0.000 1.271 76 S HN 0.686 nan 8.310 nan 0.000 0.567 77 D N 1.258 121.645 120.400 -0.022 0.000 2.106 77 D HA -0.162 4.099 4.640 -0.632 0.000 0.191 77 D C 1.571 177.862 176.300 -0.016 0.000 0.997 77 D CA 1.467 55.458 54.000 -0.015 0.000 0.834 77 D CB -0.559 40.234 40.800 -0.012 0.000 0.956 77 D HN 0.647 nan 8.370 nan 0.000 0.448 78 E N 1.034 121.221 120.200 -0.022 0.000 2.209 78 E HA -0.010 3.961 4.350 -0.632 0.000 0.196 78 E C 1.634 178.215 176.600 -0.033 0.000 0.993 78 E CA 1.210 57.595 56.400 -0.025 0.000 0.819 78 E CB -0.169 29.510 29.700 -0.036 0.000 0.745 78 E HN 0.460 nan 8.360 nan 0.000 0.477 79 G N -0.013 108.763 108.800 -0.040 0.000 2.255 79 G HA2 -0.119 3.462 3.960 -0.632 0.000 0.216 79 G HA3 -0.119 3.462 3.960 -0.632 0.000 0.216 79 G C -1.425 173.437 174.900 -0.064 0.000 1.307 79 G CA -0.555 44.521 45.100 -0.040 0.000 1.162 79 G HN 0.040 nan 8.290 nan 0.000 0.494 80 L N 2.049 123.226 121.223 -0.076 0.000 2.385 80 L HA 0.373 4.333 4.340 -0.632 0.000 0.281 80 L C 0.520 177.283 176.870 -0.178 0.000 1.106 80 L CA -0.071 54.711 54.840 -0.097 0.000 0.856 80 L CB 0.897 42.918 42.059 -0.063 0.000 1.186 80 L HN 0.356 nan 8.230 nan 0.000 0.453 81 E N 6.009 126.117 120.200 -0.153 0.000 2.299 81 E HA 0.138 4.109 4.350 -0.632 0.000 0.272 81 E C -2.123 174.347 176.600 -0.217 0.000 1.043 81 E CA -1.646 54.645 56.400 -0.181 0.000 0.895 81 E CB 0.353 29.974 29.700 -0.131 0.000 1.011 81 E HN 0.304 nan 8.360 nan 0.000 0.432 82 P HA 0.022 nan 4.420 nan 0.000 0.280 82 P C 0.118 177.312 177.300 -0.177 0.000 1.244 82 P CA -0.428 62.508 63.100 -0.274 0.000 0.784 82 P CB 0.852 32.263 31.700 -0.483 0.000 0.913 83 V N 2.872 122.685 119.914 -0.168 0.000 2.655 83 V HA 0.181 3.922 4.120 -0.632 0.000 0.300 83 V C -0.072 175.948 176.094 -0.122 0.000 1.044 83 V CA -0.132 62.035 62.300 -0.221 0.000 1.095 83 V CB -0.451 31.094 31.823 -0.464 0.000 0.952 83 V HN 0.278 nan 8.190 nan 0.000 0.485 84 L N 5.072 126.225 121.223 -0.116 0.000 2.325 84 L HA 0.522 4.482 4.340 -0.632 0.000 0.279 84 L C 0.932 177.750 176.870 -0.087 0.000 1.054 84 L CA -0.328 54.457 54.840 -0.091 0.000 0.804 84 L CB 1.914 43.928 42.059 -0.074 0.000 1.200 84 L HN 0.989 nan 8.230 nan 0.000 0.436 85 T N -1.082 113.406 114.554 -0.110 0.000 2.919 85 T HA 0.153 4.124 4.350 -0.632 0.000 0.302 85 T C 0.737 175.419 174.700 -0.030 0.000 1.031 85 T CA -0.500 61.556 62.100 -0.074 0.000 1.127 85 T CB 1.192 69.961 68.868 -0.165 0.000 0.952 85 T HN 0.652 nan 8.240 nan 0.000 0.540 86 Q N 1.660 121.462 119.800 0.003 0.000 1.975 86 Q HA -0.097 3.863 4.340 -0.632 0.000 0.205 86 Q C 2.609 178.614 176.000 0.009 0.000 0.990 86 Q CA 1.568 57.372 55.803 0.002 0.000 0.845 86 Q CB -0.184 28.559 28.738 0.009 0.000 0.913 86 Q HN 0.715 nan 8.270 nan 0.000 0.420 87 R N 0.418 120.937 120.500 0.031 0.000 2.113 87 R HA -0.134 3.826 4.340 -0.632 0.000 0.231 87 R C 1.982 178.295 176.300 0.023 0.000 1.129 87 R CA 1.677 57.798 56.100 0.034 0.000 0.915 87 R CB -0.265 30.071 30.300 0.060 0.000 0.837 87 R HN 0.265 nan 8.270 nan 0.000 0.430 88 L N -0.959 120.279 121.223 0.025 0.000 2.529 88 L HA 0.241 4.202 4.340 -0.632 0.000 0.223 88 L C 0.963 177.823 176.870 -0.017 0.000 1.113 88 L CA 0.386 55.231 54.840 0.008 0.000 0.861 88 L CB 0.360 42.431 42.059 0.020 0.000 1.012 88 L HN 0.640 nan 8.230 nan 0.000 0.461 89 G N 1.937 110.717 108.800 -0.033 0.000 2.272 89 G HA2 -0.267 3.314 3.960 -0.632 0.000 0.280 89 G HA3 -0.267 3.314 3.960 -0.632 0.000 0.280 89 G C 0.001 174.865 174.900 -0.060 0.000 1.067 89 G CA -0.142 44.931 45.100 -0.044 0.000 0.902 89 G HN 0.304 nan 8.290 nan 0.000 0.500 90 I N 0.394 120.895 120.570 -0.115 0.000 2.395 90 I HA 0.245 4.036 4.170 -0.632 0.000 0.289 90 I C 0.881 176.935 176.117 -0.106 0.000 1.023 90 I CA -0.622 60.603 61.300 -0.125 0.000 1.350 90 I CB 0.975 38.828 38.000 -0.246 0.000 1.409 90 I HN -0.035 nan 8.210 nan 0.000 0.507 91 K N 5.702 126.103 120.400 0.002 0.000 2.379 91 K HA 0.420 4.360 4.320 -0.632 0.000 0.284 91 K C -0.459 176.222 176.600 0.136 0.000 1.044 91 K CA -0.204 56.119 56.287 0.061 0.000 0.974 91 K CB 1.312 33.908 32.500 0.160 0.000 0.962 91 K HN 0.352 nan 8.250 nan 0.000 0.474 95 I N 1.383 121.791 120.570 -0.270 0.000 3.241 95 I HA 0.017 3.808 4.170 -0.632 0.000 0.280 95 I C 1.885 177.898 176.117 -0.174 0.000 1.320 95 I CA 0.651 61.881 61.300 -0.118 0.000 1.413 95 I CB -0.243 37.583 38.000 -0.290 0.000 1.060 95 I HN 0.541 nan 8.210 nan 0.000 0.500 96 Q N 1.360 120.971 119.800 -0.315 0.000 2.167 96 Q HA -0.095 3.866 4.340 -0.632 0.000 0.202 96 Q C 1.384 177.367 176.000 -0.028 0.000 0.970 96 Q CA 1.402 57.081 55.803 -0.207 0.000 0.855 96 Q CB -0.184 28.381 28.738 -0.288 0.000 0.911 96 Q HN 0.615 nan 8.270 nan 0.000 0.438 97 F N 0.016 119.949 119.950 -0.029 0.000 2.716 97 F HA 0.061 4.208 4.527 -0.633 0.000 0.301 97 F C 0.335 176.128 175.800 -0.011 0.000 1.210 97 F CA 0.108 58.091 58.000 -0.028 0.000 1.422 97 F CB 0.009 38.974 39.000 -0.059 0.000 1.073 97 F HN -0.113 nan 8.300 nan 0.000 0.525 98 L N 1.523 122.826 121.223 0.133 0.000 2.489 98 L HA 0.251 4.211 4.340 -0.632 0.000 0.257 98 L C -0.271 176.635 176.870 0.060 0.000 1.215 98 L CA -0.100 54.795 54.840 0.091 0.000 0.915 98 L CB 0.939 43.050 42.059 0.085 0.000 1.146 98 L HN -0.037 nan 8.230 nan 0.000 0.494 113 I N 0.578 121.042 120.570 -0.177 0.000 2.423 113 I HA -0.019 3.772 4.170 -0.632 0.000 0.254 113 I C 2.242 178.225 176.117 -0.223 0.000 1.151 113 I CA 2.044 63.147 61.300 -0.328 0.000 1.421 113 I CB -0.908 36.666 38.000 -0.708 0.000 1.079 113 I HN 0.313 nan 8.210 nan 0.000 0.431 114 A N 1.083 123.811 122.820 -0.153 0.000 1.972 114 A HA 0.227 4.167 4.320 -0.632 0.000 0.219 114 A C 1.805 179.344 177.584 -0.075 0.000 1.169 114 A CA 1.261 53.237 52.037 -0.102 0.000 0.635 114 A CB -1.495 17.459 19.000 -0.077 0.000 0.810 114 A HN 0.589 nan 8.150 nan 0.000 0.446 118 R N 0.714 121.206 120.500 -0.014 0.000 2.115 118 R HA -0.112 3.849 4.340 -0.632 0.000 0.230 118 R C 1.646 177.981 176.300 0.059 0.000 1.111 118 R CA 1.406 57.522 56.100 0.026 0.000 0.976 118 R CB 0.023 30.323 30.300 0.001 0.000 0.870 118 R HN 0.235 nan 8.270 nan 0.000 0.445 119 E N 0.179 120.386 120.200 0.013 0.000 2.076 119 E HA -0.079 3.892 4.350 -0.632 0.000 0.190 119 E C 1.464 178.223 176.600 0.265 0.000 0.979 119 E CA 0.956 57.399 56.400 0.072 0.000 0.807 119 E CB -0.085 29.606 29.700 -0.014 0.000 0.761 119 E HN 0.092 nan 8.360 nan 0.000 0.454 120 F N 0.106 120.152 119.950 0.160 0.000 2.333 120 F HA -0.059 4.088 4.527 -0.633 0.000 0.300 120 F C 1.872 177.914 175.800 0.404 0.000 1.083 120 F CA 0.760 58.912 58.000 0.254 0.000 1.395 120 F CB -0.517 38.647 39.000 0.274 0.000 1.056 120 F HN 0.077 nan 8.300 nan 0.000 0.529 121 L N -1.796 119.692 121.223 0.441 0.000 2.477 121 L HA 0.146 4.107 4.340 -0.632 0.000 0.220 121 L C 2.297 179.328 176.870 0.269 0.000 1.106 121 L CA 0.815 55.855 54.840 0.333 0.000 0.851 121 L CB -0.327 41.836 42.059 0.172 0.000 0.994 121 L HN 0.151 nan 8.230 nan 0.000 0.462 122 G N -1.332 107.600 108.800 0.220 0.000 2.780 122 G HA2 0.008 3.589 3.960 -0.632 0.000 0.198 122 G HA3 0.008 3.589 3.960 -0.632 0.000 0.198 122 G C 1.615 176.588 174.900 0.122 0.000 1.067 122 G CA -0.205 44.983 45.100 0.148 0.000 0.765 122 G HN -0.027 nan 8.290 nan 0.000 0.581 123 R N 0.408 120.984 120.500 0.126 0.000 2.090 123 R HA 0.155 4.115 4.340 -0.632 0.000 0.219 123 R C 0.848 177.159 176.300 0.017 0.000 1.100 123 R CA 0.136 56.280 56.100 0.074 0.000 0.991 123 R CB -0.521 29.830 30.300 0.085 0.000 0.893 123 R HN 0.215 nan 8.270 nan 0.000 0.443 124 V N 1.987 121.898 119.914 -0.005 0.000 2.901 124 V HA 0.027 3.768 4.120 -0.632 0.000 0.307 124 V C 0.667 176.555 176.094 -0.343 0.000 1.084 124 V CA -0.021 62.106 62.300 -0.288 0.000 1.184 124 V CB 1.019 32.469 31.823 -0.620 0.000 0.941 124 V HN 0.267 nan 8.190 nan 0.000 0.493 125 A N 4.060 126.646 122.820 -0.391 0.000 2.880 125 A HA 0.362 4.303 4.320 -0.632 0.000 0.328 125 A C 0.296 177.735 177.584 -0.242 0.000 1.440 125 A CA -0.524 51.380 52.037 -0.222 0.000 1.068 125 A CB -0.513 18.404 19.000 -0.138 0.000 1.163 125 A HN 0.972 nan 8.150 nan 0.000 0.510 126 W N 2.355 123.654 121.300 -0.001 0.000 2.825 126 W HA 0.287 4.571 4.660 -0.626 0.000 0.243 126 W C 1.667 178.181 176.519 -0.009 0.000 1.293 126 W CA 0.980 58.320 57.345 -0.009 0.000 1.403 126 W CB -0.063 29.394 29.460 -0.004 0.000 1.134 126 W HN 1.001 nan 8.180 nan 0.000 0.666 127 G N 1.327 110.211 108.800 0.141 0.000 2.581 127 G HA2 -0.335 3.246 3.960 -0.632 0.000 0.291 127 G HA3 -0.335 3.246 3.960 -0.632 0.000 0.291 127 G C -0.206 174.757 174.900 0.106 0.000 1.277 127 G CA 0.008 45.162 45.100 0.091 0.000 0.959 127 G HN 0.251 nan 8.290 nan 0.000 0.554 128 E N 0.690 120.934 120.200 0.074 0.000 2.073 128 E HA 0.474 4.445 4.350 -0.632 0.000 0.269 128 E C -0.380 176.256 176.600 0.060 0.000 0.917 128 E CA -0.454 55.983 56.400 0.061 0.000 0.757 128 E CB 0.994 30.720 29.700 0.043 0.000 1.111 128 E HN 0.595 nan 8.360 nan 0.000 0.410 129 L N 0.214 121.470 121.223 0.056 0.000 2.371 129 L HA 0.520 4.480 4.340 -0.632 0.000 0.262 129 L C 0.066 176.928 176.870 -0.013 0.000 1.006 129 L CA -0.596 54.267 54.840 0.038 0.000 0.818 129 L CB 1.199 43.297 42.059 0.065 0.000 1.354 129 L HN 0.060 nan 8.230 nan 0.000 0.415 130 D N -0.134 120.247 120.400 -0.031 0.000 2.103 130 D HA -0.001 4.260 4.640 -0.632 0.000 0.199 130 D C -0.492 175.564 176.300 -0.406 0.000 0.978 130 D CA 1.927 55.839 54.000 -0.147 0.000 0.829 130 D CB -0.159 40.552 40.800 -0.147 0.000 0.981 130 D HN 0.489 nan 8.370 nan 0.000 0.464 131 Y N -0.628 119.554 120.300 -0.197 0.000 2.446 131 Y HA 0.514 4.698 4.550 -0.610 0.000 0.345 131 Y C -0.880 174.920 175.900 -0.166 0.000 0.984 131 Y CA -1.369 56.605 58.100 -0.211 0.000 1.058 131 Y CB 1.980 40.173 38.460 -0.445 0.000 1.220 131 Y HN -0.203 nan 8.280 nan 0.000 0.455 132 L N 4.263 125.473 121.223 -0.022 0.000 2.388 132 L HA 0.569 4.530 4.340 -0.632 0.000 0.267 132 L C -2.006 174.814 176.870 -0.082 0.000 0.995 132 L CA -0.580 54.156 54.840 -0.174 0.000 0.864 132 L CB 0.512 42.344 42.059 -0.378 0.000 1.216 132 L HN 0.464 nan 8.230 nan 0.000 0.430 133 L N 5.894 127.090 121.223 -0.045 0.000 2.305 133 L HA 0.462 4.423 4.340 -0.632 0.000 0.281 133 L C -0.182 176.671 176.870 -0.028 0.000 1.085 133 L CA 0.300 55.144 54.840 0.006 0.000 0.813 133 L CB 1.161 43.233 42.059 0.023 0.000 1.157 133 L HN 0.486 nan 8.230 nan 0.000 0.436 134 I N 2.304 122.877 120.570 0.005 0.000 2.362 134 I HA 0.215 4.006 4.170 -0.632 0.000 0.289 134 I C -0.348 175.801 176.117 0.054 0.000 0.994 134 I CA -0.529 60.781 61.300 0.017 0.000 1.158 134 I CB 1.574 39.586 38.000 0.019 0.000 1.315 134 I HN 0.463 nan 8.210 nan 0.000 0.451 135 D N 7.863 128.305 120.400 0.070 0.000 2.494 135 D HA 0.326 4.586 4.640 -0.632 0.000 0.217 135 D C -0.105 176.255 176.300 0.100 0.000 1.153 135 D CA -0.241 53.807 54.000 0.080 0.000 0.954 135 D CB 0.306 41.154 40.800 0.080 0.000 1.034 135 D HN 0.295 nan 8.370 nan 0.000 0.518 136 L N 3.578 124.855 121.223 0.091 0.000 2.479 136 L HA 0.287 4.247 4.340 -0.632 0.000 0.270 136 L C -1.531 175.396 176.870 0.095 0.000 1.236 136 L CA -1.529 53.368 54.840 0.094 0.000 0.823 136 L CB -0.073 42.027 42.059 0.069 0.000 1.098 136 L HN 0.291 nan 8.230 nan 0.000 0.500 137 P HA 0.157 nan 4.420 nan 0.000 0.274 137 P C -2.616 174.718 177.300 0.057 0.000 1.246 137 P CA -1.445 61.707 63.100 0.085 0.000 0.795 137 P CB -0.200 31.542 31.700 0.070 0.000 1.006 138 P HA 0.169 nan 4.420 nan 0.000 0.272 138 P C 0.421 177.738 177.300 0.030 0.000 1.230 138 P CA 0.880 64.004 63.100 0.039 0.000 0.788 138 P CB 0.036 31.756 31.700 0.035 0.000 0.949 139 G N 0.820 109.636 108.800 0.028 0.000 2.710 139 G HA2 -0.084 3.496 3.960 -0.632 0.000 0.668 139 G HA3 -0.084 3.496 3.960 -0.632 0.000 0.668 139 G C 0.213 175.125 174.900 0.020 0.000 1.320 139 G CA 0.032 45.145 45.100 0.021 0.000 0.860 139 G HN 0.756 nan 8.290 nan 0.000 0.538 140 T N -1.593 112.970 114.554 0.014 0.000 3.182 140 T HA 0.615 4.586 4.350 -0.632 0.000 0.277 140 T C 1.431 176.132 174.700 0.003 0.000 1.013 140 T CA 1.089 63.195 62.100 0.010 0.000 0.900 140 T CB 0.552 69.426 68.868 0.010 0.000 1.098 140 T HN 1.818 nan 8.240 nan 0.000 0.543 141 G N 1.096 109.897 108.800 0.000 0.000 2.481 141 G HA2 0.194 3.774 3.960 -0.632 0.000 0.251 141 G HA3 0.194 3.774 3.960 -0.632 0.000 0.251 141 G C 0.441 175.333 174.900 -0.013 0.000 1.492 141 G CA -0.121 44.975 45.100 -0.006 0.000 1.060 141 G HN 0.232 nan 8.290 nan 0.000 0.553 142 D N -0.230 120.158 120.400 -0.020 0.000 2.162 142 D HA -0.021 4.239 4.640 -0.632 0.000 0.203 142 D C 2.748 179.024 176.300 -0.039 0.000 0.967 142 D CA 1.023 55.006 54.000 -0.028 0.000 0.840 142 D CB -0.220 40.561 40.800 -0.031 0.000 0.972 142 D HN 0.308 nan 8.370 nan 0.000 0.482 143 A N 2.483 125.276 122.820 -0.045 0.000 1.881 143 A HA -0.185 3.756 4.320 -0.632 0.000 0.219 143 A C -0.153 177.399 177.584 -0.054 0.000 1.215 143 A CA 2.127 54.124 52.037 -0.067 0.000 0.648 143 A CB -1.821 17.145 19.000 -0.056 0.000 0.832 143 A HN 0.232 nan 8.150 nan 0.000 0.455 144 P HA -0.028 nan 4.420 nan 0.000 0.237 144 P C 1.394 178.690 177.300 -0.006 0.000 1.178 144 P CA 0.478 63.576 63.100 -0.003 0.000 0.766 144 P CB 0.021 31.729 31.700 0.014 0.000 0.876 145 L N 0.614 121.827 121.223 -0.016 0.000 2.068 145 L HA -0.025 3.936 4.340 -0.632 0.000 0.204 145 L C 2.087 178.944 176.870 -0.022 0.000 1.076 145 L CA 2.068 56.898 54.840 -0.016 0.000 0.753 145 L CB -1.824 40.223 42.059 -0.019 0.000 0.910 145 L HN -0.021 nan 8.230 nan 0.000 0.439 146 T N -0.013 114.519 114.554 -0.036 0.000 2.699 146 T HA -0.108 3.863 4.350 -0.632 0.000 0.268 146 T C 1.342 176.023 174.700 -0.033 0.000 1.036 146 T CA 0.642 62.716 62.100 -0.043 0.000 1.147 146 T CB -0.502 68.324 68.868 -0.071 0.000 0.862 146 T HN 0.101 nan 8.240 nan 0.000 0.446 150 D N 0.260 120.653 120.400 -0.011 0.000 2.213 150 D HA 0.110 4.371 4.640 -0.632 0.000 0.205 150 D C 1.304 177.601 176.300 -0.004 0.000 0.961 150 D CA 1.160 55.157 54.000 -0.005 0.000 0.853 150 D CB 0.296 41.096 40.800 0.001 0.000 0.967 150 D HN 0.327 nan 8.370 nan 0.000 0.496 151 A N 1.050 123.867 122.820 -0.005 0.000 1.861 151 A HA -0.053 3.887 4.320 -0.632 0.000 0.212 151 A C 0.925 178.485 177.584 -0.040 0.000 1.199 151 A CA 0.541 52.567 52.037 -0.017 0.000 0.613 151 A CB -0.118 18.877 19.000 -0.008 0.000 0.846 151 A HN 0.084 nan 8.150 nan 0.000 0.446 152 K N -0.661 119.717 120.400 -0.037 0.000 3.393 152 K HA -0.102 3.838 4.320 -0.632 0.000 0.272 152 K C -2.456 174.094 176.600 -0.084 0.000 1.004 152 K CA 0.556 56.812 56.287 -0.051 0.000 0.764 152 K CB -1.667 30.802 32.500 -0.052 0.000 1.373 152 K HN 0.538 nan 8.250 nan 0.000 0.458 153 P HA -0.053 nan 4.420 nan 0.000 0.269 153 P C -0.102 177.094 177.300 -0.173 0.000 1.217 153 P CA 0.252 63.284 63.100 -0.114 0.000 0.783 153 P CB 0.453 32.133 31.700 -0.034 0.000 0.898 154 N N -0.597 117.885 118.700 -0.363 0.000 2.424 154 N HA 0.204 4.564 4.740 -0.632 0.000 0.178 154 N C 0.887 176.301 175.510 -0.161 0.000 1.060 154 N CA 0.457 53.217 53.050 -0.483 0.000 0.901 154 N CB 0.083 37.834 38.487 -1.227 0.000 0.979 154 N HN 0.604 nan 8.380 nan 0.000 0.451 155 G N -1.260 107.576 108.800 0.059 0.000 2.720 155 G HA2 0.748 4.328 3.960 -0.632 0.000 0.295 155 G HA3 0.748 4.328 3.960 -0.632 0.000 0.295 155 G C -1.886 173.174 174.900 0.266 0.000 1.437 155 G CA -0.391 44.898 45.100 0.314 0.000 0.886 155 G HN 0.208 nan 8.290 nan 0.000 0.509 156 A N 0.018 122.973 122.820 0.225 0.000 2.498 156 A HA 0.871 4.812 4.320 -0.632 0.000 0.298 156 A C -1.222 176.496 177.584 0.222 0.000 1.075 156 A CA -0.660 51.492 52.037 0.192 0.000 0.714 156 A CB 2.146 21.221 19.000 0.126 0.000 1.299 156 A HN 1.387 nan 8.150 nan 0.000 0.407 157 V N 2.077 122.119 119.914 0.213 0.000 2.448 157 V HA 0.384 4.124 4.120 -0.632 0.000 0.295 157 V C -0.912 175.294 176.094 0.187 0.000 1.025 157 V CA -0.315 62.131 62.300 0.245 0.000 0.859 157 V CB 1.348 33.331 31.823 0.266 0.000 0.988 157 V HN 0.672 nan 8.190 nan 0.000 0.431 158 I N 5.541 126.221 120.570 0.184 0.000 2.325 158 I HA 0.368 4.159 4.170 -0.632 0.000 0.291 158 I C 0.008 176.207 176.117 0.136 0.000 1.019 158 I CA 0.005 61.388 61.300 0.138 0.000 1.302 158 I CB 1.277 39.350 38.000 0.122 0.000 1.401 158 I HN 0.238 nan 8.210 nan 0.000 0.485 159 V N 5.478 125.457 119.914 0.108 0.000 2.448 159 V HA 0.738 4.478 4.120 -0.632 0.000 0.295 159 V C -0.002 176.129 176.094 0.062 0.000 1.025 159 V CA -0.105 62.249 62.300 0.091 0.000 0.859 159 V CB 1.520 33.397 31.823 0.089 0.000 0.988 159 V HN 0.850 nan 8.190 nan 0.000 0.431 160 S N 1.650 117.378 115.700 0.046 0.000 2.567 160 S HA 0.517 4.608 4.470 -0.632 0.000 0.270 160 S C -0.256 174.355 174.600 0.018 0.000 1.152 160 S CA -0.605 57.615 58.200 0.033 0.000 0.835 160 S CB 2.198 65.423 63.200 0.040 0.000 1.115 160 S HN 0.978 nan 8.310 nan 0.000 0.459 161 T N 0.527 115.091 114.554 0.016 0.000 2.868 161 T HA 0.375 4.345 4.350 -0.632 0.000 0.292 161 T C -2.160 172.552 174.700 0.019 0.000 1.028 161 T CA -1.170 60.937 62.100 0.011 0.000 1.059 161 T CB 0.436 69.314 68.868 0.016 0.000 0.991 161 T HN 0.201 nan 8.240 nan 0.000 0.531 162 P HA -0.160 nan 4.420 nan 0.000 0.214 162 P C 1.678 178.997 177.300 0.030 0.000 1.163 162 P CA 1.352 64.463 63.100 0.020 0.000 0.883 162 P CB -0.127 31.592 31.700 0.033 0.000 0.788 163 Q N -0.029 119.811 119.800 0.067 0.000 2.561 163 Q HA -0.120 3.840 4.340 -0.632 0.000 0.217 163 Q C 0.510 176.558 176.000 0.081 0.000 0.980 163 Q CA 1.046 56.915 55.803 0.110 0.000 0.927 163 Q CB -0.509 28.316 28.738 0.145 0.000 0.980 163 Q HN 0.273 nan 8.270 nan 0.000 0.525 164 E N 0.238 120.470 120.200 0.052 0.000 3.074 164 E HA 0.269 4.240 4.350 -0.632 0.000 0.287 164 E C -1.560 175.063 176.600 0.038 0.000 1.194 164 E CA -0.276 56.151 56.400 0.046 0.000 0.836 164 E CB 0.694 30.420 29.700 0.042 0.000 1.468 164 E HN 0.264 nan 8.360 nan 0.000 0.383 165 L N 3.279 124.523 121.223 0.034 0.000 2.980 165 L HA 0.181 4.141 4.340 -0.632 0.000 0.314 165 L C 0.036 176.932 176.870 0.042 0.000 1.303 165 L CA -0.088 54.774 54.840 0.037 0.000 0.785 165 L CB 0.996 43.070 42.059 0.024 0.000 1.190 165 L HN 0.443 nan 8.230 nan 0.000 0.567 166 T N -2.545 112.037 114.554 0.046 0.000 2.906 166 T HA 0.257 4.227 4.350 -0.632 0.000 0.320 166 T C 1.509 176.258 174.700 0.082 0.000 1.088 166 T CA 0.334 62.465 62.100 0.052 0.000 1.120 166 T CB 1.359 70.256 68.868 0.047 0.000 1.000 166 T HN 0.370 nan 8.240 nan 0.000 0.550 167 A N 2.444 125.322 122.820 0.096 0.000 2.015 167 A HA 0.280 4.221 4.320 -0.632 0.000 0.219 167 A C 2.609 180.286 177.584 0.154 0.000 1.163 167 A CA 1.508 53.653 52.037 0.181 0.000 0.646 167 A CB -1.319 17.779 19.000 0.164 0.000 0.806 167 A HN 1.248 nan 8.150 nan 0.000 0.448 168 A N -0.217 122.655 122.820 0.086 0.000 1.841 168 A HA -0.006 3.935 4.320 -0.632 0.000 0.214 168 A C 2.181 179.784 177.584 0.032 0.000 1.195 168 A CA 1.791 53.858 52.037 0.049 0.000 0.611 168 A CB -1.146 17.876 19.000 0.037 0.000 0.835 168 A HN 0.440 nan 8.150 nan 0.000 0.443 169 V N 0.018 119.955 119.914 0.040 0.000 2.282 169 V HA -0.275 3.466 4.120 -0.632 0.000 0.249 169 V C 2.520 178.632 176.094 0.030 0.000 1.057 169 V CA 2.126 64.445 62.300 0.032 0.000 1.032 169 V CB -1.103 30.744 31.823 0.040 0.000 0.645 169 V HN 0.353 nan 8.190 nan 0.000 0.447 170 V N -0.397 119.553 119.914 0.060 0.000 2.568 170 V HA -0.266 3.475 4.120 -0.632 0.000 0.253 170 V C 2.359 178.412 176.094 -0.068 0.000 1.072 170 V CA 2.059 64.399 62.300 0.067 0.000 1.084 170 V CB -0.625 31.330 31.823 0.220 0.000 0.676 170 V HN 0.617 nan 8.190 nan 0.000 0.469 171 E N -0.403 119.730 120.200 -0.112 0.000 2.250 171 E HA -0.082 3.889 4.350 -0.632 0.000 0.192 171 E C 2.176 178.705 176.600 -0.119 0.000 0.986 171 E CA 0.299 56.562 56.400 -0.228 0.000 0.849 171 E CB 0.069 29.645 29.700 -0.206 0.000 0.797 171 E HN 0.579 nan 8.360 nan 0.000 0.482 172 K N 0.315 120.682 120.400 -0.056 0.000 2.283 172 K HA -0.066 3.875 4.320 -0.632 0.000 0.202 172 K C 1.924 178.507 176.600 -0.028 0.000 1.048 172 K CA 0.899 57.166 56.287 -0.032 0.000 0.948 172 K CB 0.077 32.571 32.500 -0.010 0.000 0.742 172 K HN 0.020 nan 8.250 nan 0.000 0.458 173 A N 1.582 124.385 122.820 -0.028 0.000 1.855 173 A HA -0.064 3.876 4.320 -0.632 0.000 0.213 173 A C 2.007 179.576 177.584 -0.024 0.000 1.195 173 A CA 0.796 52.827 52.037 -0.009 0.000 0.610 173 A CB -0.277 18.732 19.000 0.014 0.000 0.837 173 A HN 0.073 nan 8.150 nan 0.000 0.444 174 I N 0.798 121.327 120.570 -0.069 0.000 2.423 174 I HA -0.112 3.679 4.170 -0.632 0.000 0.254 174 I C 1.237 177.317 176.117 -0.061 0.000 1.151 174 I CA 0.926 62.178 61.300 -0.080 0.000 1.421 174 I CB -2.057 35.836 38.000 -0.178 0.000 1.079 174 I HN 0.149 nan 8.210 nan 0.000 0.431 178 E N 0.274 120.468 120.200 -0.009 0.000 2.102 178 E HA -0.111 3.860 4.350 -0.632 0.000 0.190 178 E C 1.756 178.349 176.600 -0.012 0.000 0.971 178 E CA 1.267 57.660 56.400 -0.011 0.000 0.821 178 E CB -0.225 29.466 29.700 -0.015 0.000 0.777 178 E HN 0.761 nan 8.360 nan 0.000 0.460 179 Q N 0.899 120.692 119.800 -0.012 0.000 2.500 179 Q HA -0.083 3.878 4.340 -0.632 0.000 0.213 179 Q C 1.221 177.213 176.000 -0.014 0.000 0.974 179 Q CA 1.535 57.330 55.803 -0.013 0.000 0.918 179 Q CB 0.119 28.849 28.738 -0.013 0.000 0.980 179 Q HN 0.273 nan 8.270 nan 0.000 0.505 180 T N -4.194 110.352 114.554 -0.014 0.000 3.087 180 T HA 0.124 4.095 4.350 -0.632 0.000 0.283 180 T C 0.017 174.703 174.700 -0.023 0.000 0.956 180 T CA -0.271 61.818 62.100 -0.019 0.000 0.894 180 T CB 0.237 69.094 68.868 -0.018 0.000 1.160 180 T HN 0.200 nan 8.240 nan 0.000 0.532 181 K N 1.413 121.803 120.400 -0.017 0.000 3.974 181 K HA -0.165 3.776 4.320 -0.632 0.000 0.280 181 K C -0.882 175.707 176.600 -0.019 0.000 0.949 181 K CA 1.009 57.286 56.287 -0.016 0.000 0.817 181 K CB -1.629 30.860 32.500 -0.020 0.000 1.535 181 K HN 0.601 nan 8.250 nan 0.000 0.444 182 T N 0.520 115.071 114.554 -0.006 0.000 2.809 182 T HA 0.623 4.593 4.350 -0.632 0.000 0.284 182 T C -0.297 174.425 174.700 0.038 0.000 0.992 182 T CA 0.023 62.124 62.100 0.002 0.000 0.957 182 T CB 0.946 69.815 68.868 0.002 0.000 0.942 182 T HN 0.471 nan 8.240 nan 0.000 0.439 183 A N 4.084 126.939 122.820 0.058 0.000 2.520 183 A HA 0.458 4.399 4.320 -0.632 0.000 0.245 183 A C 0.733 178.390 177.584 0.122 0.000 1.072 183 A CA -0.332 51.759 52.037 0.089 0.000 0.761 183 A CB -0.241 18.825 19.000 0.110 0.000 1.004 183 A HN 1.364 nan 8.150 nan 0.000 0.499 184 V N 3.302 123.282 119.914 0.111 0.000 2.370 184 V HA 0.191 3.931 4.120 -0.632 0.000 0.257 184 V C 1.077 177.270 176.094 0.165 0.000 1.064 184 V CA -0.168 62.213 62.300 0.136 0.000 0.975 184 V CB -0.583 31.306 31.823 0.111 0.000 1.067 184 V HN 0.817 nan 8.190 nan 0.000 0.485 185 L N 3.829 125.177 121.223 0.208 0.000 2.083 185 L HA 0.313 4.273 4.340 -0.632 0.000 0.209 185 L C 1.365 178.400 176.870 0.275 0.000 1.083 185 L CA 1.616 56.579 54.840 0.204 0.000 0.752 185 L CB -0.442 41.776 42.059 0.265 0.000 0.899 185 L HN 0.924 nan 8.230 nan 0.000 0.433 186 G N -1.036 107.982 108.800 0.364 0.000 2.430 186 G HA2 0.498 4.078 3.960 -0.632 0.000 0.300 186 G HA3 0.498 4.078 3.960 -0.632 0.000 0.300 186 G C -1.784 173.331 174.900 0.359 0.000 1.330 186 G CA -0.676 44.689 45.100 0.442 0.000 0.813 186 G HN -0.096 nan 8.290 nan 0.000 0.487 187 I N 0.226 120.973 120.570 0.294 0.000 2.498 187 I HA 0.485 4.276 4.170 -0.632 0.000 0.290 187 I C -0.612 175.599 176.117 0.156 0.000 1.032 187 I CA -1.118 60.298 61.300 0.193 0.000 1.073 187 I CB 2.319 40.389 38.000 0.117 0.000 1.251 187 I HN 0.198 nan 8.210 nan 0.000 0.426 188 V N 5.082 125.085 119.914 0.147 0.000 2.357 188 V HA 0.230 3.971 4.120 -0.632 0.000 0.284 188 V C 0.038 176.144 176.094 0.020 0.000 1.018 188 V CA -0.558 61.790 62.300 0.080 0.000 0.841 188 V CB 1.566 33.465 31.823 0.127 0.000 0.991 188 V HN 0.720 nan 8.190 nan 0.000 0.437 189 E N 4.471 124.652 120.200 -0.031 0.000 1.924 189 E HA 0.204 4.174 4.350 -0.632 0.000 0.261 189 E C 0.231 176.780 176.600 -0.084 0.000 1.088 189 E CA -0.277 56.101 56.400 -0.037 0.000 0.909 189 E CB 0.251 29.932 29.700 -0.033 0.000 1.112 189 E HN 0.714 nan 8.360 nan 0.000 0.425 193 Y N -2.936 117.340 120.300 -0.041 0.000 2.896 193 Y HA 0.837 5.004 4.550 -0.638 0.000 0.317 193 Y C -1.043 174.855 175.900 -0.002 0.000 1.444 193 Y CA -2.242 55.818 58.100 -0.067 0.000 1.084 193 Y CB 0.651 38.960 38.460 -0.251 0.000 1.382 193 Y HN 0.397 nan 8.280 nan 0.000 0.471 194 F N 0.630 120.621 119.950 0.068 0.000 2.581 194 F HA 0.531 4.680 4.527 -0.630 0.000 0.311 194 F C -1.388 174.480 175.800 0.115 0.000 1.113 194 F CA -0.546 57.451 58.000 -0.005 0.000 0.935 194 F CB 2.119 41.105 39.000 -0.024 0.000 1.232 194 F HN 0.631 nan 8.300 nan 0.000 0.445 195 E N 4.909 124.974 120.200 -0.224 0.000 2.155 195 E HA 0.215 4.185 4.350 -0.632 0.000 0.264 195 E C -1.282 175.296 176.600 -0.037 0.000 0.886 195 E CA -0.759 55.642 56.400 0.002 0.000 0.752 195 E CB 1.708 31.441 29.700 0.055 0.000 1.133 195 E HN 0.675 nan 8.360 nan 0.000 0.414 196 C N 6.576 126.006 119.300 0.218 0.000 2.624 196 C HA 0.147 4.228 4.460 -0.632 0.000 0.397 196 C C -0.753 174.301 174.990 0.106 0.000 1.331 196 C CA -1.553 57.614 59.018 0.248 0.000 1.716 196 C CB -0.213 27.655 27.740 0.213 0.000 2.452 196 C HN 0.649 nan 8.230 nan 0.000 0.586 197 P HA -0.095 nan 4.420 nan 0.000 0.234 197 P C 0.889 178.217 177.300 0.046 0.000 1.167 197 P CA 1.295 64.419 63.100 0.039 0.000 0.763 197 P CB 0.090 31.806 31.700 0.027 0.000 0.835 198 N N 0.534 119.271 118.700 0.062 0.000 2.148 198 N HA -0.106 4.255 4.740 -0.632 0.000 0.186 198 N C 1.692 177.227 175.510 0.042 0.000 1.031 198 N CA 1.821 54.901 53.050 0.050 0.000 0.848 198 N CB -0.365 38.155 38.487 0.056 0.000 1.005 198 N HN 0.218 nan 8.380 nan 0.000 0.427 199 C N -3.344 115.986 119.300 0.049 0.000 3.580 199 C HA 0.690 4.770 4.460 -0.632 0.000 0.337 199 C C 1.506 176.520 174.990 0.041 0.000 1.412 199 C CA 0.215 59.258 59.018 0.040 0.000 1.797 199 C CB 0.024 27.788 27.740 0.040 0.000 2.470 199 C HN 0.473 nan 8.230 nan 0.000 0.691 200 G N 1.446 110.275 108.800 0.050 0.000 2.159 200 G HA2 -0.232 3.348 3.960 -0.632 0.000 0.256 200 G HA3 -0.232 3.348 3.960 -0.632 0.000 0.256 200 G C -0.171 174.756 174.900 0.046 0.000 0.977 200 G CA 0.674 45.801 45.100 0.045 0.000 0.652 200 G HN 0.941 nan 8.290 nan 0.000 0.531 201 E N 0.267 120.501 120.200 0.056 0.000 2.436 201 E HA 0.514 4.484 4.350 -0.632 0.000 0.262 201 E C 0.506 177.128 176.600 0.038 0.000 1.063 201 E CA 0.130 56.558 56.400 0.047 0.000 0.944 201 E CB 0.241 29.975 29.700 0.057 0.000 0.950 201 E HN 0.406 nan 8.360 nan 0.000 0.444 202 R N 1.698 122.175 120.500 -0.038 0.000 2.409 202 R HA 0.404 4.364 4.340 -0.632 0.000 0.313 202 R C -1.166 174.965 176.300 -0.282 0.000 0.953 202 R CA -0.407 55.571 56.100 -0.204 0.000 0.849 202 R CB 1.828 31.830 30.300 -0.498 0.000 1.171 202 R HN 0.478 nan 8.270 nan 0.000 0.458 203 T N 4.122 118.592 114.554 -0.141 0.000 2.756 203 T HA 0.309 4.280 4.350 -0.632 0.000 0.290 203 T C -0.886 173.754 174.700 -0.101 0.000 0.985 203 T CA -0.424 61.637 62.100 -0.066 0.000 0.955 203 T CB 0.259 69.143 68.868 0.027 0.000 0.930 203 T HN 0.270 nan 8.240 nan 0.000 0.451 204 Y N 2.804 123.177 120.300 0.121 0.000 2.336 204 Y HA 0.390 4.558 4.550 -0.636 0.000 0.335 204 Y C 0.851 176.818 175.900 0.113 0.000 1.046 204 Y CA -1.154 57.022 58.100 0.127 0.000 1.198 204 Y CB 0.288 38.780 38.460 0.053 0.000 1.182 204 Y HN 0.412 nan 8.280 nan 0.000 0.502 205 L N 3.479 124.844 121.223 0.236 0.000 2.467 205 L HA 0.063 4.024 4.340 -0.632 0.000 0.270 205 L C 0.274 177.271 176.870 0.212 0.000 1.205 205 L CA -0.428 54.528 54.840 0.193 0.000 0.828 205 L CB 0.285 42.432 42.059 0.147 0.000 1.101 205 L HN 0.588 nan 8.230 nan 0.000 0.479 206 F N 1.783 121.770 119.950 0.063 0.000 2.571 206 F HA 0.309 4.457 4.527 -0.631 0.000 0.384 206 F C 1.065 176.887 175.800 0.037 0.000 1.058 206 F CA 1.181 59.208 58.000 0.045 0.000 1.200 206 F CB 0.177 39.193 39.000 0.028 0.000 1.077 206 F HN 0.655 nan 8.300 nan 0.000 0.558 207 G N 3.511 112.014 108.800 -0.495 0.000 2.179 207 G HA2 -0.267 3.314 3.960 -0.632 0.000 0.220 207 G HA3 -0.267 3.314 3.960 -0.632 0.000 0.220 207 G C -0.025 174.776 174.900 -0.165 0.000 0.990 207 G CA -0.024 44.835 45.100 -0.401 0.000 0.646 207 G HN 0.951 nan 8.290 nan 0.000 0.517 208 E N -0.013 120.142 120.200 -0.075 0.000 2.398 208 E HA 0.473 4.443 4.350 -0.632 0.000 0.263 208 E C 1.339 177.902 176.600 -0.062 0.000 1.046 208 E CA 0.681 57.077 56.400 -0.007 0.000 0.908 208 E CB 0.845 30.615 29.700 0.117 0.000 0.963 208 E HN 1.702 nan 8.360 nan 0.000 0.431 209 G N 2.672 111.441 108.800 -0.051 0.000 2.195 209 G HA2 -0.320 3.261 3.960 -0.632 0.000 0.224 209 G HA3 -0.320 3.261 3.960 -0.632 0.000 0.224 209 G C 0.986 175.833 174.900 -0.089 0.000 0.990 209 G CA 0.256 45.303 45.100 -0.089 0.000 0.639 209 G HN 0.546 nan 8.290 nan 0.000 0.514 210 K N 1.519 121.872 120.400 -0.079 0.000 2.504 210 K HA 0.518 4.458 4.320 -0.632 0.000 0.195 210 K C 2.448 179.017 176.600 -0.052 0.000 1.036 210 K CA 1.893 58.137 56.287 -0.072 0.000 0.984 210 K CB -0.527 31.936 32.500 -0.063 0.000 0.788 210 K HN 0.706 nan 8.250 nan 0.000 0.488 211 A N -0.108 122.683 122.820 -0.047 0.000 1.854 211 A HA -0.116 3.825 4.320 -0.632 0.000 0.214 211 A C 2.138 179.691 177.584 -0.051 0.000 1.192 211 A CA 1.792 53.808 52.037 -0.035 0.000 0.611 211 A CB -1.016 17.960 19.000 -0.040 0.000 0.832 211 A HN 0.455 nan 8.150 nan 0.000 0.442 212 S N 0.406 116.061 115.700 -0.075 0.000 2.383 212 S HA -0.226 3.865 4.470 -0.632 0.000 0.229 212 S C 1.649 176.196 174.600 -0.088 0.000 1.030 212 S CA 1.575 59.722 58.200 -0.087 0.000 1.002 212 S CB -0.574 62.567 63.200 -0.099 0.000 0.829 212 S HN 0.674 nan 8.310 nan 0.000 0.467 213 E N 1.471 121.614 120.200 -0.095 0.000 2.047 213 E HA -0.003 3.968 4.350 -0.632 0.000 0.191 213 E C 2.182 178.692 176.600 -0.150 0.000 0.987 213 E CA 1.245 57.577 56.400 -0.114 0.000 0.799 213 E CB -0.419 29.214 29.700 -0.111 0.000 0.752 213 E HN 0.467 nan 8.360 nan 0.000 0.449 214 L N 0.873 122.015 121.223 -0.136 0.000 2.017 214 L HA -0.205 3.756 4.340 -0.632 0.000 0.208 214 L C 2.648 179.418 176.870 -0.167 0.000 1.073 214 L CA 1.101 55.826 54.840 -0.192 0.000 0.745 214 L CB -0.536 41.508 42.059 -0.024 0.000 0.894 214 L HN 0.150 nan 8.230 nan 0.000 0.432 215 A N -0.171 122.618 122.820 -0.050 0.000 1.883 215 A HA -0.252 3.688 4.320 -0.632 0.000 0.217 215 A C 2.436 180.003 177.584 -0.029 0.000 1.186 215 A CA 1.769 53.808 52.037 0.002 0.000 0.624 215 A CB -0.593 18.406 19.000 -0.002 0.000 0.822 215 A HN 0.295 nan 8.150 nan 0.000 0.444 216 R N -0.644 119.812 120.500 -0.073 0.000 2.096 216 R HA -0.152 3.808 4.340 -0.632 0.000 0.235 216 R C 2.372 178.614 176.300 -0.096 0.000 1.127 216 R CA 1.806 57.863 56.100 -0.071 0.000 0.968 216 R CB -0.218 30.033 30.300 -0.081 0.000 0.861 216 R HN 0.639 nan 8.270 nan 0.000 0.440 217 K N -0.346 119.936 120.400 -0.197 0.000 2.026 217 K HA -0.162 3.778 4.320 -0.632 0.000 0.208 217 K C 1.104 177.554 176.600 -0.250 0.000 1.048 217 K CA 1.544 57.642 56.287 -0.314 0.000 0.929 217 K CB -0.029 32.112 32.500 -0.598 0.000 0.713 217 K HN 0.272 nan 8.250 nan 0.000 0.439 218 Y N 0.712 121.017 120.300 0.008 0.000 2.468 218 Y HA 0.161 4.329 4.550 -0.638 0.000 0.268 218 Y C -0.264 175.649 175.900 0.021 0.000 1.177 218 Y CA -0.725 57.385 58.100 0.016 0.000 1.265 218 Y CB 0.769 39.242 38.460 0.022 0.000 1.103 218 Y HN -0.065 nan 8.280 nan 0.000 0.522 219 K N 0.373 120.843 120.400 0.117 0.000 3.162 219 K HA -0.194 3.747 4.320 -0.632 0.000 0.268 219 K C -0.823 175.834 176.600 0.095 0.000 1.062 219 K CA 0.586 56.923 56.287 0.084 0.000 0.769 219 K CB -2.263 30.285 32.500 0.080 0.000 1.274 219 K HN 0.460 nan 8.250 nan 0.000 0.478 220 I N 0.463 121.093 120.570 0.100 0.000 2.385 220 I HA 0.076 3.867 4.170 -0.632 0.000 0.294 220 I C 1.979 178.149 176.117 0.088 0.000 0.988 220 I CA -0.312 61.055 61.300 0.112 0.000 1.265 220 I CB 1.488 39.573 38.000 0.141 0.000 1.388 220 I HN 0.203 nan 8.210 nan 0.000 0.480 221 E N 5.156 125.417 120.200 0.103 0.000 2.016 221 E HA -0.105 3.866 4.350 -0.632 0.000 0.190 221 E C 0.195 176.876 176.600 0.135 0.000 0.985 221 E CA 0.780 57.238 56.400 0.097 0.000 0.802 221 E CB 0.292 30.042 29.700 0.084 0.000 0.762 221 E HN 0.454 nan 8.360 nan 0.000 0.448 222 F N 1.173 121.149 119.950 0.043 0.000 2.385 222 F HA 0.411 5.093 4.527 0.259 0.000 0.336 222 F C -0.285 175.587 175.800 0.121 0.000 1.100 222 F CA -0.621 57.437 58.000 0.096 0.000 1.116 222 F CB 1.056 40.154 39.000 0.162 0.000 1.166 222 F HN -0.078 nan 8.300 nan 0.000 0.511 223 I N 4.962 125.022 120.570 -0.850 0.000 2.722 223 I HA 0.431 4.221 4.170 -0.632 0.000 0.292 223 I C -1.770 173.815 176.117 -0.885 0.000 1.267 223 I CA 0.012 60.967 61.300 -0.575 0.000 1.036 223 I CB 1.709 39.541 38.000 -0.280 0.000 1.281 223 I HN 0.652 nan 8.210 nan 0.000 0.423 224 T N 5.798 120.065 114.554 -0.478 0.000 2.889 224 T HA 0.477 4.448 4.350 -0.632 0.000 0.315 224 T C -1.608 172.995 174.700 -0.162 0.000 1.291 224 T CA -0.384 61.530 62.100 -0.309 0.000 1.028 224 T CB 1.590 70.334 68.868 -0.208 0.000 1.235 224 T HN 0.691 nan 8.240 nan 0.000 0.491 225 E N 3.301 123.429 120.200 -0.120 0.000 2.267 225 E HA 0.368 4.339 4.350 -0.632 0.000 0.248 225 E C -0.588 175.795 176.600 -0.361 0.000 0.899 225 E CA -0.373 55.949 56.400 -0.129 0.000 0.764 225 E CB 1.191 30.908 29.700 0.028 0.000 1.227 225 E HN 0.524 nan 8.360 nan 0.000 0.421 226 I N 5.560 125.791 120.570 -0.564 0.000 2.337 226 I HA 0.202 3.992 4.170 -0.632 0.000 0.291 226 I C -1.808 173.775 176.117 -0.891 0.000 1.046 226 I CA -1.851 58.789 61.300 -1.101 0.000 1.324 226 I CB 0.377 37.858 38.000 -0.865 0.000 1.409 226 I HN 0.188 nan 8.210 nan 0.000 0.494 227 P HA 0.160 nan 4.420 nan 0.000 0.274 227 P C -0.262 176.677 177.300 -0.601 0.000 1.256 227 P CA -0.329 62.082 63.100 -1.149 0.000 0.795 227 P CB 1.091 31.652 31.700 -1.898 0.000 1.038 228 I N 1.384 121.714 120.570 -0.400 0.000 2.460 228 I HA 0.006 3.797 4.170 -0.632 0.000 0.297 228 I C 0.699 176.684 176.117 -0.220 0.000 1.139 228 I CA 0.502 61.692 61.300 -0.184 0.000 1.340 228 I CB -0.694 37.316 38.000 0.017 0.000 1.444 228 I HN 0.226 nan 8.210 nan 0.000 0.557 229 D N 4.370 124.680 120.400 -0.150 0.000 2.412 229 D HA 0.110 4.371 4.640 -0.632 0.000 0.224 229 D C 1.308 177.603 176.300 -0.009 0.000 1.093 229 D CA -0.381 53.575 54.000 -0.073 0.000 0.850 229 D CB 1.223 42.099 40.800 0.126 0.000 1.046 229 D HN 0.495 nan 8.370 nan 0.000 0.507 230 S N 2.602 118.288 115.700 -0.024 0.000 2.420 230 S HA -0.226 3.865 4.470 -0.632 0.000 0.237 230 S C 1.256 175.887 174.600 0.051 0.000 1.023 230 S CA 0.939 59.158 58.200 0.032 0.000 0.991 230 S CB -0.023 63.208 63.200 0.052 0.000 0.792 230 S HN 0.524 nan 8.310 nan 0.000 0.488 231 D N 1.291 121.740 120.400 0.082 0.000 2.103 231 D HA 0.005 4.266 4.640 -0.632 0.000 0.199 231 D C 1.860 178.254 176.300 0.156 0.000 0.978 231 D CA 0.870 54.947 54.000 0.129 0.000 0.829 231 D CB -0.363 40.533 40.800 0.161 0.000 0.981 231 D HN 0.369 nan 8.370 nan 0.000 0.464 232 L N 1.118 122.441 121.223 0.167 0.000 2.353 232 L HA -0.088 3.873 4.340 -0.632 0.000 0.220 232 L C 1.810 178.629 176.870 -0.085 0.000 1.133 232 L CA 1.010 55.791 54.840 -0.098 0.000 0.798 232 L CB -0.395 41.461 42.059 -0.338 0.000 0.922 232 L HN -0.027 nan 8.230 nan 0.000 0.445 233 L N -1.081 120.131 121.223 -0.018 0.000 2.249 233 L HA -0.021 3.940 4.340 -0.632 0.000 0.207 233 L C 2.344 179.220 176.870 0.009 0.000 1.090 233 L CA 1.384 56.216 54.840 -0.013 0.000 0.802 233 L CB -0.764 41.296 42.059 0.002 0.000 0.947 233 L HN 0.264 nan 8.230 nan 0.000 0.453 234 K N -0.402 120.014 120.400 0.026 0.000 2.007 234 K HA -0.092 3.848 4.320 -0.632 0.000 0.206 234 K C 1.987 178.602 176.600 0.026 0.000 1.047 234 K CA 1.616 57.922 56.287 0.033 0.000 0.937 234 K CB -0.159 32.367 32.500 0.043 0.000 0.718 234 K HN 0.378 nan 8.250 nan 0.000 0.438 235 L N 0.690 121.929 121.223 0.027 0.000 2.291 235 L HA -0.074 3.886 4.340 -0.632 0.000 0.214 235 L C 2.378 179.229 176.870 -0.032 0.000 1.120 235 L CA 0.535 55.381 54.840 0.011 0.000 0.799 235 L CB -0.135 41.953 42.059 0.049 0.000 0.925 235 L HN 0.113 nan 8.230 nan 0.000 0.446 236 S N -0.116 115.560 115.700 -0.041 0.000 2.383 236 S HA -0.155 3.935 4.470 -0.632 0.000 0.227 236 S C 1.440 176.082 174.600 0.069 0.000 1.026 236 S CA 1.397 59.571 58.200 -0.042 0.000 0.981 236 S CB -0.161 63.009 63.200 -0.050 0.000 0.818 236 S HN 0.462 nan 8.310 nan 0.000 0.472 237 D N 1.662 122.121 120.400 0.098 0.000 2.149 237 D HA 0.023 4.284 4.640 -0.632 0.000 0.201 237 D C 1.590 177.926 176.300 0.061 0.000 0.972 237 D CA 0.688 54.809 54.000 0.203 0.000 0.835 237 D CB -0.349 40.519 40.800 0.114 0.000 0.966 237 D HN 0.330 nan 8.370 nan 0.000 0.476 238 L N -0.230 120.990 121.223 -0.004 0.000 2.551 238 L HA 0.166 4.127 4.340 -0.632 0.000 0.228 238 L C 1.185 177.989 176.870 -0.110 0.000 1.153 238 L CA 0.384 55.199 54.840 -0.042 0.000 0.851 238 L CB -0.650 41.401 42.059 -0.014 0.000 0.959 238 L HN 0.102 nan 8.230 nan 0.000 0.451 239 G N 1.583 110.274 108.800 -0.182 0.000 2.272 239 G HA2 -0.307 3.274 3.960 -0.632 0.000 0.280 239 G HA3 -0.307 3.274 3.960 -0.632 0.000 0.280 239 G C 0.382 175.224 174.900 -0.096 0.000 1.067 239 G CA 0.077 45.049 45.100 -0.213 0.000 0.902 239 G HN 0.532 nan 8.290 nan 0.000 0.500 240 R N -0.895 119.560 120.500 -0.076 0.000 2.661 240 R HA 0.334 4.294 4.340 -0.632 0.000 0.429 240 R C 1.581 177.872 176.300 -0.015 0.000 1.044 240 R CA 0.036 56.126 56.100 -0.017 0.000 1.065 240 R CB 0.727 31.029 30.300 0.004 0.000 1.377 240 R HN 0.339 nan 8.270 nan 0.000 0.600 241 V N 0.806 120.655 119.914 -0.109 0.000 3.186 241 V HA -0.162 3.579 4.120 -0.632 0.000 0.270 241 V C 1.293 177.396 176.094 0.016 0.000 1.149 241 V CA 1.870 64.095 62.300 -0.125 0.000 1.160 241 V CB -0.081 31.527 31.823 -0.358 0.000 0.758 241 V HN 0.428 nan 8.190 nan 0.000 0.516 242 E N -0.510 119.743 120.200 0.089 0.000 2.435 242 E HA -0.100 3.871 4.350 -0.632 0.000 0.195 242 E C 1.654 178.332 176.600 0.129 0.000 1.029 242 E CA 0.665 57.169 56.400 0.173 0.000 0.865 242 E CB 0.141 29.972 29.700 0.219 0.000 0.833 242 E HN 0.724 nan 8.360 nan 0.000 0.510 243 E N -0.042 120.225 120.200 0.111 0.000 2.474 243 E HA -0.024 3.947 4.350 -0.632 0.000 0.194 243 E C -0.260 176.403 176.600 0.105 0.000 1.041 243 E CA -0.257 56.194 56.400 0.084 0.000 0.874 243 E CB 0.163 29.899 29.700 0.060 0.000 0.914 243 E HN 0.213 nan 8.360 nan 0.000 0.498 244 Y N 2.278 122.581 120.300 0.005 0.000 2.754 244 Y HA -0.119 4.046 4.550 -0.640 0.000 0.349 244 Y C 1.343 177.234 175.900 -0.015 0.000 1.179 244 Y CA 0.332 58.433 58.100 0.002 0.000 1.538 244 Y CB 0.251 38.723 38.460 0.020 0.000 1.200 244 Y HN -0.004 nan 8.280 nan 0.000 0.522 245 E N 5.938 125.948 120.200 -0.315 0.000 2.107 245 E HA -0.023 3.948 4.350 -0.632 0.000 0.191 245 E C -1.471 174.860 176.600 -0.447 0.000 0.982 245 E CA -0.098 56.122 56.400 -0.300 0.000 0.809 245 E CB -0.527 29.036 29.700 -0.229 0.000 0.756 245 E HN 0.529 nan 8.360 nan 0.000 0.459 246 P HA 0.027 nan 4.420 nan 0.000 0.271 246 P C -1.096 175.819 177.300 -0.641 0.000 1.226 246 P CA 0.329 62.952 63.100 -0.795 0.000 0.765 246 P CB 0.772 31.905 31.700 -0.945 0.000 0.835 247 D N 2.734 122.835 120.400 -0.499 0.000 2.454 247 D HA 0.165 4.426 4.640 -0.632 0.000 0.225 247 D C 0.061 176.185 176.300 -0.292 0.000 1.081 247 D CA -0.491 53.369 54.000 -0.233 0.000 0.864 247 D CB 0.155 40.901 40.800 -0.090 0.000 1.040 247 D HN 0.283 nan 8.370 nan 0.000 0.517 248 W N 2.489 123.836 121.300 0.078 0.000 3.180 248 W HA 0.151 4.415 4.660 -0.659 0.000 0.254 248 W C 0.915 177.290 176.519 -0.240 0.000 1.318 248 W CA -0.438 56.871 57.345 -0.061 0.000 1.608 248 W CB 0.014 29.401 29.460 -0.121 0.000 1.124 248 W HN 0.381 nan 8.180 nan 0.000 0.694 249 F N 0.036 119.993 119.950 0.011 0.000 2.654 249 F HA 0.189 4.259 4.527 -0.761 0.000 0.303 249 F C 1.407 176.924 175.800 -0.472 0.000 1.099 249 F CA -0.010 57.789 58.000 -0.334 0.000 1.270 249 F CB 0.077 38.538 39.000 -0.899 0.000 1.024 249 F HN -0.285 nan 8.300 nan 0.000 0.548 250 E N 0.454 120.583 120.200 -0.119 0.000 2.773 250 E HA 0.095 4.066 4.350 -0.632 0.000 0.302 250 E C -0.191 176.117 176.600 -0.486 0.000 1.574 250 E CA 0.441 56.697 56.400 -0.239 0.000 1.775 250 E CB -0.641 28.866 29.700 -0.323 0.000 1.413 250 E HN 0.457 nan 8.360 nan 0.000 0.471 251 F N -1.546 118.512 119.950 0.179 0.000 3.321 251 F HA 0.077 4.183 4.527 -0.702 0.000 0.360 251 F C 0.271 176.300 175.800 0.381 0.000 1.243 251 F CA -0.604 57.563 58.000 0.278 0.000 0.837 251 F CB 0.060 39.243 39.000 0.305 0.000 1.732 251 F HN 0.012 nan 8.300 nan 0.000 0.482 252 F N 6.187 126.168 119.950 0.052 0.000 2.543 252 F HA 0.243 4.314 4.527 -0.760 0.000 0.375 252 F C -1.421 174.385 175.800 0.010 0.000 1.075 252 F CA -1.811 55.990 58.000 -0.331 0.000 1.225 252 F CB 0.536 39.194 39.000 -0.570 0.000 1.099 252 F HN -0.210 nan 8.300 nan 0.000 0.561 253 P HA -0.098 nan 4.420 nan 0.000 0.269 253 P C -0.903 176.384 177.300 -0.021 0.000 1.215 253 P CA -0.036 63.022 63.100 -0.069 0.000 0.780 253 P CB 0.450 32.085 31.700 -0.109 0.000 0.898 254 Y N 1.713 122.012 120.300 -0.002 0.000 2.788 254 Y HA -0.009 4.148 4.550 -0.655 0.000 0.341 254 Y C 0.801 176.694 175.900 -0.012 0.000 1.258 254 Y CA -0.111 58.024 58.100 0.058 0.000 1.503 254 Y CB 0.426 38.924 38.460 0.064 0.000 1.325 254 Y HN 0.158 nan 8.280 nan 0.000 0.614 255 L N 4.824 125.755 121.223 -0.486 0.000 3.366 255 L HA 0.184 4.145 4.340 -0.632 0.000 0.304 255 L C -0.448 176.035 176.870 -0.645 0.000 1.292 255 L CA -0.087 54.424 54.840 -0.547 0.000 1.012 255 L CB -0.635 41.034 42.059 -0.649 0.000 1.414 255 L HN 0.756 nan 8.230 nan 0.000 0.603 256 E N 1.561 121.027 120.200 -1.224 0.000 1.626 256 E HA -0.270 3.700 4.350 -0.632 0.000 0.273 256 E C 0.254 176.479 176.600 -0.626 0.000 1.490 256 E CA 0.650 56.426 56.400 -1.040 0.000 0.961 256 E CB -0.184 29.153 29.700 -0.606 0.000 0.824 256 E HN 0.538 nan 8.360 nan 0.000 0.316 257 H N 2.919 121.699 119.070 -0.483 0.000 2.550 257 H HA 0.177 4.350 4.556 -0.638 0.000 0.304 257 H C 0.129 175.394 175.328 -0.105 0.000 1.086 257 H CA -0.327 55.517 56.048 -0.338 0.000 1.089 257 H CB -0.401 29.014 29.762 -0.577 0.000 1.528 257 H HN 0.504 nan 8.280 nan 0.000 0.539 258 H N 0.000 118.953 119.070 -0.195 0.000 2.539 258 H HA 0.000 4.180 4.556 -0.627 0.000 0.296 258 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 258 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 258 H HN 0.000 nan 8.280 nan 0.000 0.496