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 1mro_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKLFINALK KKFEESPEEK KTTFYTLGGW KQSERKTEFV NAGKEVAAKR DATA SEQUENCE GIPQYNPDIG TPLGQRVLMP YQVSTTDTYV EGDDLHFVNN AAMQQMWDDI DATA SEQUENCE RRTVIVGLNH AHAVIEKRLG KEVTPETITH YLETVNHAMP GAAVVQEHMV DATA SEQUENCE ETHPALVADS YVKVFTGNDE IADEIDPAFV IDINKQFPED QAETLKAEVG DATA SEQUENCE DGIWQVVRIP TIVSRTCDGA TTSRWSAMQI GMSMISAYKQ AAGEAATGDF DATA SEQUENCE AYAAKXAEVI HMGTYLPVRX ARGENEPGGV PFGYLADICQ SSRVNYEDPV DATA SEQUENCE RVSLDVVATG AMLYDQIWLG SYMSGGVGFT QYATAAYTDN ILDDFTYFGK DATA SEQUENCE EYVEDKYGLC EAPNNMDTVL DVATEVTFYG LEQYEEYPAL LEDQFGGSXR DATA SEQUENCE AAVVAAAAGC STAFATGNAQ TGLSGWYLSM YLHKEQHSRL GFYXYDLQDQ DATA SEQUENCE XGASNVFSIR GDEGLPLELR GPNYPNYAMN VGHQGEYAGI SQAPHAARGD DATA SEQUENCE AFVFNPLVKI AFADDNLVFD FTNVRGEFAK GALREFEPAG ERALITPA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 D N 2.435 122.811 120.400 -0.039 0.000 2.429 3 D HA 0.235 4.891 4.640 0.026 0.000 0.233 3 D C 0.008 176.212 176.300 -0.161 0.000 1.202 3 D CA 0.451 54.399 54.000 -0.088 0.000 0.879 3 D CB 0.362 41.101 40.800 -0.101 0.000 1.212 3 D HN 0.219 nan 8.370 nan 0.000 0.465 4 K N 1.360 121.568 120.400 -0.321 0.000 2.414 4 K HA 0.071 4.407 4.320 0.026 0.000 0.272 4 K C 1.325 177.572 176.600 -0.589 0.000 0.993 4 K CA -0.154 55.791 56.287 -0.569 0.000 0.964 4 K CB 0.303 32.041 32.500 -1.269 0.000 0.925 4 K HN 0.372 nan 8.250 nan 0.000 0.487 5 L N 1.587 122.588 121.223 -0.370 0.000 2.362 5 L HA -0.126 4.229 4.340 0.026 0.000 0.219 5 L C 1.569 178.380 176.870 -0.099 0.000 1.134 5 L CA 1.018 55.769 54.840 -0.149 0.000 0.807 5 L CB -0.471 41.600 42.059 0.019 0.000 0.927 5 L HN 0.561 nan 8.230 nan 0.000 0.447 6 F N -2.940 116.983 119.950 -0.046 0.000 2.765 6 F HA 0.189 4.730 4.527 0.025 0.000 0.302 6 F C 1.925 177.683 175.800 -0.069 0.000 1.111 6 F CA -0.306 57.654 58.000 -0.066 0.000 1.359 6 F CB -0.684 38.247 39.000 -0.116 0.000 1.097 6 F HN -0.157 nan 8.300 nan 0.000 0.577 7 I N 1.404 121.892 120.570 -0.138 0.000 2.252 7 I HA -0.227 3.959 4.170 0.026 0.000 0.245 7 I C 1.868 178.010 176.117 0.041 0.000 1.102 7 I CA 1.024 62.286 61.300 -0.063 0.000 1.385 7 I CB -1.167 36.732 38.000 -0.168 0.000 1.064 7 I HN 0.238 nan 8.210 nan 0.000 0.414 8 N N 1.414 120.141 118.700 0.044 0.000 2.104 8 N HA -0.133 4.623 4.740 0.026 0.000 0.190 8 N C 1.945 177.545 175.510 0.150 0.000 1.024 8 N CA 1.729 54.830 53.050 0.086 0.000 0.853 8 N CB -0.294 38.256 38.487 0.106 0.000 1.008 8 N HN 0.363 nan 8.380 nan 0.000 0.424 9 A N 1.264 124.207 122.820 0.206 0.000 1.877 9 A HA -0.072 4.264 4.320 0.026 0.000 0.216 9 A C 2.397 180.060 177.584 0.132 0.000 1.186 9 A CA 0.996 53.194 52.037 0.269 0.000 0.620 9 A CB -0.775 18.341 19.000 0.193 0.000 0.822 9 A HN 0.232 nan 8.150 nan 0.000 0.443 10 L N -0.819 120.479 121.223 0.124 0.000 2.046 10 L HA -0.199 4.157 4.340 0.026 0.000 0.208 10 L C 2.576 179.495 176.870 0.081 0.000 1.077 10 L CA 1.665 56.574 54.840 0.115 0.000 0.747 10 L CB -0.512 41.681 42.059 0.225 0.000 0.896 10 L HN 0.378 nan 8.230 nan 0.000 0.432 11 K N -0.193 120.251 120.400 0.074 0.000 2.097 11 K HA -0.167 4.168 4.320 0.026 0.000 0.206 11 K C 2.183 178.757 176.600 -0.043 0.000 1.049 11 K CA 0.882 57.193 56.287 0.040 0.000 0.933 11 K CB -0.043 32.474 32.500 0.028 0.000 0.717 11 K HN 0.059 nan 8.250 nan 0.000 0.442 12 K N 1.467 121.806 120.400 -0.103 0.000 2.217 12 K HA -0.075 4.261 4.320 0.026 0.000 0.202 12 K C 1.661 178.113 176.600 -0.247 0.000 1.051 12 K CA 1.193 57.340 56.287 -0.234 0.000 0.952 12 K CB 0.171 32.375 32.500 -0.494 0.000 0.736 12 K HN 0.119 nan 8.250 nan 0.000 0.453 13 K N -0.928 119.280 120.400 -0.320 0.000 2.076 13 K HA 0.001 4.336 4.320 0.026 0.000 0.204 13 K C 0.193 176.440 176.600 -0.589 0.000 1.051 13 K CA 0.796 56.703 56.287 -0.633 0.000 0.949 13 K CB 0.142 31.921 32.500 -1.202 0.000 0.726 13 K HN -0.098 nan 8.250 nan 0.000 0.443 14 F N 0.348 120.283 119.950 -0.026 0.000 2.577 14 F HA 0.189 4.731 4.527 0.026 0.000 0.318 14 F C 0.984 176.763 175.800 -0.035 0.000 1.065 14 F CA -1.367 56.615 58.000 -0.031 0.000 0.929 14 F CB 1.635 40.625 39.000 -0.016 0.000 1.237 14 F HN -0.087 nan 8.300 nan 0.000 0.468 15 E N -0.159 120.139 120.200 0.163 0.000 2.106 15 E HA -0.083 4.282 4.350 0.026 0.000 0.192 15 E C -0.247 176.389 176.600 0.059 0.000 0.984 15 E CA 0.853 57.292 56.400 0.065 0.000 0.806 15 E CB -0.132 29.580 29.700 0.020 0.000 0.750 15 E HN 0.512 nan 8.360 nan 0.000 0.458 16 E N 1.349 121.588 120.200 0.064 0.000 2.408 16 E HA 0.141 4.507 4.350 0.026 0.000 0.259 16 E C -0.397 176.251 176.600 0.079 0.000 1.110 16 E CA -0.138 56.281 56.400 0.031 0.000 0.929 16 E CB 0.872 30.551 29.700 -0.034 0.000 0.971 16 E HN -0.083 nan 8.360 nan 0.000 0.438 17 S N 1.599 117.335 115.700 0.061 0.000 2.572 17 S HA 0.064 4.549 4.470 0.026 0.000 0.279 17 S C -1.646 173.032 174.600 0.131 0.000 1.341 17 S CA -1.332 56.923 58.200 0.092 0.000 1.043 17 S CB 0.405 63.647 63.200 0.070 0.000 0.887 17 S HN 0.299 nan 8.310 nan 0.000 0.516 18 P HA -0.063 nan 4.420 nan 0.000 0.221 18 P C 0.378 177.860 177.300 0.305 0.000 1.145 18 P CA 1.040 64.319 63.100 0.299 0.000 0.795 18 P CB 0.128 32.047 31.700 0.364 0.000 0.775 19 E N -0.915 119.408 120.200 0.205 0.000 2.442 19 E HA -0.004 4.362 4.350 0.026 0.000 0.195 19 E C 0.344 176.948 176.600 0.007 0.000 1.030 19 E CA 0.235 56.670 56.400 0.060 0.000 0.869 19 E CB -0.356 29.338 29.700 -0.010 0.000 0.857 19 E HN 0.443 nan 8.360 nan 0.000 0.505 20 E N 1.025 121.232 120.200 0.013 0.000 2.373 20 E HA 0.068 4.434 4.350 0.026 0.000 0.267 20 E C 0.480 177.048 176.600 -0.053 0.000 1.032 20 E CA 0.087 56.470 56.400 -0.029 0.000 0.889 20 E CB 0.831 30.509 29.700 -0.038 0.000 0.984 20 E HN 0.037 nan 8.360 nan 0.000 0.425 21 K N 1.685 122.049 120.400 -0.059 0.000 2.379 21 K HA 0.079 4.415 4.320 0.026 0.000 0.194 21 K C 0.121 176.674 176.600 -0.078 0.000 1.031 21 K CA 0.561 56.812 56.287 -0.060 0.000 1.037 21 K CB 0.431 32.904 32.500 -0.046 0.000 0.824 21 K HN 0.272 nan 8.250 nan 0.000 0.516 22 K N -0.010 120.329 120.400 -0.102 0.000 2.385 22 K HA 0.335 4.670 4.320 0.026 0.000 0.248 22 K C -0.562 175.908 176.600 -0.217 0.000 0.955 22 K CA -0.459 55.748 56.287 -0.133 0.000 0.816 22 K CB 2.438 34.880 32.500 -0.097 0.000 1.250 22 K HN -0.192 nan 8.250 nan 0.000 0.434 23 T N -0.531 113.820 114.554 -0.338 0.000 2.671 23 T HA 0.381 4.747 4.350 0.026 0.000 0.300 23 T C -1.431 172.893 174.700 -0.627 0.000 1.238 23 T CA -0.400 61.411 62.100 -0.480 0.000 1.020 23 T CB 1.811 70.310 68.868 -0.614 0.000 1.503 23 T HN 0.439 nan 8.240 nan 0.000 0.497 24 T N 1.931 116.102 114.554 -0.638 0.000 2.807 24 T HA 0.747 5.113 4.350 0.026 0.000 0.279 24 T C -1.288 173.029 174.700 -0.637 0.000 0.993 24 T CA -0.198 61.594 62.100 -0.513 0.000 0.970 24 T CB 0.356 69.081 68.868 -0.239 0.000 0.950 24 T HN 0.341 nan 8.240 nan 0.000 0.441 25 F N 0.921 120.680 119.950 -0.318 0.000 2.631 25 F HA 0.532 5.074 4.527 0.026 0.000 0.350 25 F C 0.408 175.960 175.800 -0.414 0.000 1.080 25 F CA -1.244 56.406 58.000 -0.585 0.000 1.026 25 F CB 0.500 38.742 39.000 -1.265 0.000 1.347 25 F HN 0.613 nan 8.300 nan 0.000 0.501 26 Y N -2.074 118.347 120.300 0.203 0.000 4.784 26 Y HA -0.300 4.266 4.550 0.026 0.000 0.278 26 Y C 1.358 177.282 175.900 0.040 0.000 0.980 26 Y CA 1.053 59.206 58.100 0.087 0.000 1.845 26 Y CB -2.207 36.298 38.460 0.074 0.000 1.177 26 Y HN 0.601 nan 8.280 nan 0.000 0.460 27 T N 0.176 114.807 114.554 0.129 0.000 3.248 27 T HA 0.488 4.853 4.350 0.026 0.000 0.271 27 T C 0.905 175.615 174.700 0.016 0.000 1.005 27 T CA 0.166 62.304 62.100 0.064 0.000 0.902 27 T CB -0.604 68.293 68.868 0.048 0.000 1.102 27 T HN 0.350 nan 8.240 nan 0.000 0.548 28 L N -0.230 121.001 121.223 0.015 0.000 2.585 28 L HA 0.430 4.786 4.340 0.026 0.000 0.226 28 L C 1.878 178.720 176.870 -0.047 0.000 1.113 28 L CA 0.293 55.126 54.840 -0.012 0.000 0.876 28 L CB 0.040 42.101 42.059 0.004 0.000 1.072 28 L HN 0.472 nan 8.230 nan 0.000 0.468 29 G N -0.146 108.619 108.800 -0.060 0.000 2.141 29 G HA2 -0.107 3.869 3.960 0.026 0.000 0.231 29 G HA3 -0.107 3.869 3.960 0.026 0.000 0.231 29 G C 0.792 175.569 174.900 -0.205 0.000 0.984 29 G CA 0.010 45.025 45.100 -0.142 0.000 0.660 29 G HN 0.686 nan 8.290 nan 0.000 0.525 30 G N 0.444 109.191 108.800 -0.088 0.000 2.583 30 G HA2 -0.307 3.669 3.960 0.026 0.000 0.292 30 G HA3 -0.307 3.669 3.960 0.026 0.000 0.292 30 G C 1.381 176.279 174.900 -0.004 0.000 1.203 30 G CA 1.804 46.883 45.100 -0.035 0.000 0.987 30 G HN 1.738 nan 8.290 nan 0.000 0.554 31 W N 0.975 122.298 121.300 0.038 0.000 2.525 31 W HA 0.113 4.789 4.660 0.026 0.000 0.259 31 W C 1.777 178.311 176.519 0.025 0.000 1.253 31 W CA 1.158 58.528 57.345 0.041 0.000 1.262 31 W CB -0.561 28.942 29.460 0.072 0.000 1.122 31 W HN 0.501 nan 8.180 nan 0.000 0.607 32 K N 1.449 121.526 120.400 -0.538 0.000 2.442 32 K HA -0.179 4.157 4.320 0.026 0.000 0.198 32 K C 2.242 178.742 176.600 -0.167 0.000 1.042 32 K CA 1.614 57.583 56.287 -0.530 0.000 0.958 32 K CB -0.234 31.806 32.500 -0.767 0.000 0.766 32 K HN 0.415 nan 8.250 nan 0.000 0.474 33 Q N 0.370 120.115 119.800 -0.092 0.000 2.369 33 Q HA -0.022 4.333 4.340 0.026 0.000 0.206 33 Q C 0.580 176.578 176.000 -0.003 0.000 0.963 33 Q CA 0.693 56.472 55.803 -0.040 0.000 0.894 33 Q CB 0.188 28.913 28.738 -0.022 0.000 0.965 33 Q HN -0.037 nan 8.270 nan 0.000 0.475 34 S N -0.103 115.621 115.700 0.039 0.000 2.449 34 S HA 0.110 4.596 4.470 0.026 0.000 0.310 34 S C 0.471 175.090 174.600 0.033 0.000 1.096 34 S CA -0.723 57.496 58.200 0.032 0.000 1.095 34 S CB 1.755 64.978 63.200 0.039 0.000 1.007 34 S HN 0.431 nan 8.310 nan 0.000 0.474 35 E N 3.411 123.608 120.200 -0.006 0.000 2.077 35 E HA -0.208 4.157 4.350 0.026 0.000 0.193 35 E C 1.846 178.400 176.600 -0.076 0.000 0.989 35 E CA 1.037 57.428 56.400 -0.015 0.000 0.800 35 E CB -0.037 29.652 29.700 -0.018 0.000 0.746 35 E HN 0.636 nan 8.360 nan 0.000 0.452 36 R N 0.807 121.207 120.500 -0.167 0.000 2.062 36 R HA -0.050 4.306 4.340 0.026 0.000 0.229 36 R C 2.113 178.003 176.300 -0.683 0.000 1.128 36 R CA 1.456 57.301 56.100 -0.424 0.000 0.960 36 R CB -0.064 29.966 30.300 -0.451 0.000 0.855 36 R HN -0.011 nan 8.270 nan 0.000 0.432 37 K N -0.385 119.791 120.400 -0.373 0.000 2.147 37 K HA -0.024 4.311 4.320 0.026 0.000 0.205 37 K C 1.951 178.538 176.600 -0.021 0.000 1.049 37 K CA 1.731 57.904 56.287 -0.190 0.000 0.936 37 K CB -0.469 32.106 32.500 0.126 0.000 0.722 37 K HN 0.255 nan 8.250 nan 0.000 0.446 38 T N 1.316 115.944 114.554 0.123 0.000 2.777 38 T HA -0.141 4.225 4.350 0.026 0.000 0.266 38 T C 1.807 176.543 174.700 0.060 0.000 1.040 38 T CA 1.264 63.500 62.100 0.227 0.000 1.141 38 T CB -0.042 68.992 68.868 0.277 0.000 0.868 38 T HN 0.396 nan 8.240 nan 0.000 0.444 39 E N -0.026 120.170 120.200 -0.007 0.000 2.085 39 E HA -0.154 4.212 4.350 0.026 0.000 0.194 39 E C 1.764 178.426 176.600 0.104 0.000 0.994 39 E CA 1.055 57.473 56.400 0.030 0.000 0.801 39 E CB -0.101 29.608 29.700 0.015 0.000 0.743 39 E HN 0.381 nan 8.360 nan 0.000 0.453 40 F N 0.421 120.228 119.950 -0.239 0.000 2.146 40 F HA -0.136 4.407 4.527 0.026 0.000 0.298 40 F C 2.433 177.928 175.800 -0.508 0.000 1.096 40 F CA 0.531 58.225 58.000 -0.509 0.000 1.275 40 F CB -1.122 37.403 39.000 -0.793 0.000 1.008 40 F HN -0.050 nan 8.300 nan 0.000 0.480 41 V N 0.467 120.300 119.914 -0.134 0.000 2.343 41 V HA -0.317 3.819 4.120 0.026 0.000 0.247 41 V C 1.939 177.995 176.094 -0.063 0.000 1.051 41 V CA 2.150 64.372 62.300 -0.130 0.000 1.036 41 V CB -0.913 30.570 31.823 -0.567 0.000 0.654 41 V HN 0.355 nan 8.190 nan 0.000 0.451 42 N N 0.174 118.852 118.700 -0.036 0.000 2.142 42 N HA -0.124 4.632 4.740 0.026 0.000 0.186 42 N C 1.923 177.427 175.510 -0.010 0.000 1.023 42 N CA 1.175 54.227 53.050 0.002 0.000 0.852 42 N CB -0.309 38.195 38.487 0.029 0.000 0.998 42 N HN 0.484 nan 8.380 nan 0.000 0.424 43 A N 0.851 123.653 122.820 -0.031 0.000 1.902 43 A HA -0.021 4.315 4.320 0.026 0.000 0.217 43 A C 2.351 179.898 177.584 -0.062 0.000 1.181 43 A CA 1.731 53.734 52.037 -0.056 0.000 0.623 43 A CB -1.200 17.743 19.000 -0.095 0.000 0.818 43 A HN 0.392 nan 8.150 nan 0.000 0.443 44 G N -0.308 108.458 108.800 -0.057 0.000 2.422 44 G HA2 -0.230 3.746 3.960 0.026 0.000 0.218 44 G HA3 -0.230 3.746 3.960 0.026 0.000 0.218 44 G C 1.674 176.584 174.900 0.016 0.000 1.146 44 G CA 1.112 46.222 45.100 0.017 0.000 0.769 44 G HN 0.581 nan 8.290 nan 0.000 0.547 45 K N 0.274 120.680 120.400 0.010 0.000 2.057 45 K HA -0.033 4.303 4.320 0.026 0.000 0.206 45 K C 2.462 179.063 176.600 0.001 0.000 1.050 45 K CA 1.276 57.567 56.287 0.007 0.000 0.935 45 K CB -0.108 32.399 32.500 0.011 0.000 0.715 45 K HN 0.389 nan 8.250 nan 0.000 0.439 46 E N 0.427 120.624 120.200 -0.004 0.000 2.072 46 E HA -0.144 4.221 4.350 0.026 0.000 0.191 46 E C 2.075 178.668 176.600 -0.013 0.000 0.985 46 E CA 1.047 57.443 56.400 -0.007 0.000 0.801 46 E CB -0.005 29.689 29.700 -0.009 0.000 0.750 46 E HN 0.005 nan 8.360 nan 0.000 0.452 47 V N 1.548 121.450 119.914 -0.021 0.000 2.295 47 V HA -0.302 3.834 4.120 0.026 0.000 0.246 47 V C 2.355 178.438 176.094 -0.017 0.000 1.049 47 V CA 1.973 64.257 62.300 -0.026 0.000 1.024 47 V CB -0.752 31.047 31.823 -0.041 0.000 0.648 47 V HN 0.336 nan 8.190 nan 0.000 0.447 48 A N -0.143 122.670 122.820 -0.011 0.000 1.902 48 A HA -0.141 4.195 4.320 0.026 0.000 0.217 48 A C 2.419 179.999 177.584 -0.007 0.000 1.181 48 A CA 2.232 54.264 52.037 -0.009 0.000 0.623 48 A CB -0.825 18.172 19.000 -0.005 0.000 0.818 48 A HN 0.585 nan 8.150 nan 0.000 0.443 49 A N -0.339 122.478 122.820 -0.005 0.000 1.877 49 A HA -0.168 4.168 4.320 0.026 0.000 0.216 49 A C 2.150 179.731 177.584 -0.004 0.000 1.186 49 A CA 1.995 54.030 52.037 -0.003 0.000 0.620 49 A CB -0.483 18.517 19.000 0.000 0.000 0.822 49 A HN 0.548 nan 8.150 nan 0.000 0.443 50 K N 0.027 120.424 120.400 -0.006 0.000 2.063 50 K HA -0.197 4.138 4.320 0.026 0.000 0.208 50 K C 2.182 178.777 176.600 -0.008 0.000 1.048 50 K CA 1.766 58.049 56.287 -0.007 0.000 0.928 50 K CB -0.145 32.349 32.500 -0.010 0.000 0.713 50 K HN 0.648 nan 8.250 nan 0.000 0.442 51 R N -1.403 119.091 120.500 -0.010 0.000 2.290 51 R HA 0.130 4.485 4.340 0.026 0.000 0.197 51 R C 0.928 177.223 176.300 -0.008 0.000 0.913 51 R CA 0.774 56.868 56.100 -0.010 0.000 1.040 51 R CB 0.254 30.546 30.300 -0.014 0.000 0.992 51 R HN 0.224 nan 8.270 nan 0.000 0.500 52 G N 1.642 110.438 108.800 -0.007 0.000 2.147 52 G HA2 -0.225 3.751 3.960 0.026 0.000 0.244 52 G HA3 -0.225 3.751 3.960 0.026 0.000 0.244 52 G C -0.141 174.754 174.900 -0.008 0.000 1.005 52 G CA 0.495 45.592 45.100 -0.006 0.000 0.713 52 G HN 0.359 nan 8.290 nan 0.000 0.515 53 I N 0.085 120.649 120.570 -0.010 0.000 2.534 53 I HA 0.320 4.505 4.170 0.026 0.000 0.288 53 I C -2.367 173.742 176.117 -0.013 0.000 1.077 53 I CA -2.611 58.682 61.300 -0.012 0.000 1.051 53 I CB 2.483 40.475 38.000 -0.014 0.000 1.234 53 I HN -0.198 nan 8.210 nan 0.000 0.425 54 P HA -0.008 nan 4.420 nan 0.000 0.264 54 P C -0.620 176.668 177.300 -0.019 0.000 1.179 54 P CA 0.363 63.453 63.100 -0.017 0.000 0.763 54 P CB 0.906 32.593 31.700 -0.021 0.000 0.806 55 Q N 2.492 122.284 119.800 -0.014 0.000 3.061 55 Q HA 0.183 4.539 4.340 0.026 0.000 0.217 55 Q C -0.603 175.400 176.000 0.004 0.000 1.149 55 Q CA -0.518 55.281 55.803 -0.006 0.000 0.397 55 Q CB 0.155 28.894 28.738 0.002 0.000 5.498 55 Q HN 0.311 nan 8.270 nan 0.000 0.291 56 Y N 2.767 123.008 120.300 -0.098 0.000 2.632 56 Y HA 0.129 4.694 4.550 0.026 0.000 0.329 56 Y C -0.758 175.077 175.900 -0.108 0.000 1.174 56 Y CA 0.762 58.796 58.100 -0.110 0.000 1.469 56 Y CB 0.339 38.717 38.460 -0.137 0.000 1.242 56 Y HN 0.357 nan 8.280 nan 0.000 0.540 57 N N 8.061 126.476 118.700 -0.475 0.000 2.572 57 N HA 0.246 5.002 4.740 0.026 0.000 0.287 57 N C -2.458 172.780 175.510 -0.455 0.000 1.136 57 N CA -1.929 50.926 53.050 -0.324 0.000 0.900 57 N CB 1.888 40.272 38.487 -0.171 0.000 1.484 57 N HN 0.312 nan 8.380 nan 0.000 0.526 58 P HA 0.036 nan 4.420 nan 0.000 0.230 58 P C -0.113 177.109 177.300 -0.131 0.000 1.158 58 P CA 0.810 63.695 63.100 -0.358 0.000 0.769 58 P CB 0.587 31.941 31.700 -0.577 0.000 0.807 59 D N -0.646 119.698 120.400 -0.094 0.000 2.349 59 D HA 0.058 4.714 4.640 0.026 0.000 0.215 59 D C 0.915 177.187 176.300 -0.046 0.000 1.016 59 D CA 0.192 54.179 54.000 -0.022 0.000 0.870 59 D CB 0.164 40.967 40.800 0.004 0.000 0.917 59 D HN 0.160 nan 8.370 nan 0.000 0.524 60 I N 0.983 121.495 120.570 -0.097 0.000 2.529 60 I HA 0.223 4.408 4.170 0.026 0.000 0.284 60 I C 1.754 177.829 176.117 -0.070 0.000 1.082 60 I CA 0.542 61.790 61.300 -0.086 0.000 1.406 60 I CB 0.303 38.232 38.000 -0.119 0.000 1.405 60 I HN 0.137 nan 8.210 nan 0.000 0.548 61 G N 5.821 114.595 108.800 -0.043 0.000 2.547 61 G HA2 -0.237 3.739 3.960 0.026 0.000 0.271 61 G HA3 -0.237 3.739 3.960 0.026 0.000 0.271 61 G C 0.102 174.993 174.900 -0.015 0.000 1.209 61 G CA 0.180 45.263 45.100 -0.028 0.000 0.959 61 G HN 0.901 nan 8.290 nan 0.000 0.563 62 T N 0.489 115.039 114.554 -0.007 0.000 2.922 62 T HA 0.666 5.031 4.350 0.026 0.000 0.285 62 T C -2.211 172.504 174.700 0.024 0.000 1.005 62 T CA -0.518 61.587 62.100 0.007 0.000 1.061 62 T CB 2.056 70.928 68.868 0.006 0.000 1.007 62 T HN 0.765 nan 8.240 nan 0.000 0.502 63 P HA 0.351 nan 4.420 nan 0.000 0.288 63 P C -0.217 177.142 177.300 0.098 0.000 1.363 63 P CA -0.564 62.589 63.100 0.089 0.000 0.837 63 P CB 0.352 32.107 31.700 0.092 0.000 0.981 64 L N 2.156 123.450 121.223 0.119 0.000 2.499 64 L HA 0.216 4.572 4.340 0.026 0.000 0.281 64 L C 1.565 178.512 176.870 0.129 0.000 1.234 64 L CA 1.056 55.965 54.840 0.114 0.000 0.839 64 L CB -0.282 41.861 42.059 0.140 0.000 1.104 64 L HN 0.791 nan 8.230 nan 0.000 0.500 65 G N 1.274 110.124 108.800 0.083 0.000 2.142 65 G HA2 -0.197 3.779 3.960 0.026 0.000 0.225 65 G HA3 -0.197 3.779 3.960 0.026 0.000 0.225 65 G C 0.656 175.591 174.900 0.059 0.000 1.015 65 G CA -0.177 44.968 45.100 0.074 0.000 0.716 65 G HN 0.608 nan 8.290 nan 0.000 0.508 66 Q N -0.658 119.173 119.800 0.051 0.000 2.311 66 Q HA 0.032 4.388 4.340 0.026 0.000 0.203 66 Q C 1.825 177.822 176.000 -0.006 0.000 0.954 66 Q CA 1.601 57.445 55.803 0.067 0.000 0.885 66 Q CB 0.106 28.920 28.738 0.127 0.000 0.963 66 Q HN 0.966 nan 8.270 nan 0.000 0.471 67 R N -1.478 119.018 120.500 -0.006 0.000 2.875 67 R HA 0.588 4.944 4.340 0.026 0.000 0.251 67 R C -0.293 176.068 176.300 0.102 0.000 1.123 67 R CA -0.859 55.302 56.100 0.101 0.000 1.064 67 R CB 0.634 30.942 30.300 0.014 0.000 1.205 67 R HN -0.282 nan 8.270 nan 0.000 0.503 68 V N 2.234 122.240 119.914 0.153 0.000 2.540 68 V HA 0.033 4.169 4.120 0.026 0.000 0.297 68 V C 0.324 176.476 176.094 0.097 0.000 1.024 68 V CA 0.115 62.495 62.300 0.134 0.000 1.105 68 V CB 0.298 32.264 31.823 0.239 0.000 0.938 68 V HN 0.442 nan 8.190 nan 0.000 0.482 69 L N 7.116 128.367 121.223 0.047 0.000 2.295 69 L HA 0.358 4.714 4.340 0.026 0.000 0.288 69 L C 0.309 177.155 176.870 -0.041 0.000 1.079 69 L CA 0.081 54.934 54.840 0.023 0.000 0.830 69 L CB 0.403 42.486 42.059 0.038 0.000 1.200 69 L HN 0.573 nan 8.230 nan 0.000 0.438 70 M N 5.718 125.249 119.600 -0.115 0.000 2.233 70 M HA 0.290 4.786 4.480 0.026 0.000 0.350 70 M C -2.013 174.079 176.300 -0.347 0.000 1.176 70 M CA -1.614 53.503 55.300 -0.305 0.000 1.150 70 M CB 0.525 32.837 32.600 -0.480 0.000 1.530 70 M HN 0.278 nan 8.290 nan 0.000 0.459 71 P HA 0.140 nan 4.420 nan 0.000 0.274 71 P C -1.751 175.392 177.300 -0.262 0.000 1.231 71 P CA 0.057 63.073 63.100 -0.140 0.000 0.790 71 P CB 0.410 32.107 31.700 -0.004 0.000 0.951 72 Y N -0.657 119.691 120.300 0.080 0.000 2.376 72 Y HA 0.312 4.877 4.550 0.026 0.000 0.340 72 Y C 0.936 176.791 175.900 -0.076 0.000 0.965 72 Y CA -0.598 57.514 58.100 0.020 0.000 1.078 72 Y CB 2.023 40.481 38.460 -0.005 0.000 1.193 72 Y HN 0.335 nan 8.280 nan 0.000 0.452 73 Q N 2.715 122.456 119.800 -0.099 0.000 2.288 73 Q HA 0.397 4.753 4.340 0.026 0.000 0.258 73 Q C -1.136 174.776 176.000 -0.146 0.000 0.957 73 Q CA -0.521 54.968 55.803 -0.524 0.000 0.919 73 Q CB 0.922 29.212 28.738 -0.748 0.000 1.185 73 Q HN 0.605 nan 8.270 nan 0.000 0.408 74 V N 4.249 124.111 119.914 -0.087 0.000 2.446 74 V HA 0.027 4.163 4.120 0.026 0.000 0.276 74 V C 0.225 176.340 176.094 0.034 0.000 1.030 74 V CA -0.084 62.260 62.300 0.073 0.000 1.033 74 V CB 0.919 32.821 31.823 0.131 0.000 0.993 74 V HN 0.830 nan 8.190 nan 0.000 0.477 75 S N 4.075 119.829 115.700 0.090 0.000 2.558 75 S HA 0.123 4.609 4.470 0.026 0.000 0.291 75 S C 1.352 175.983 174.600 0.052 0.000 1.306 75 S CA 0.715 58.956 58.200 0.068 0.000 1.056 75 S CB 0.348 63.612 63.200 0.106 0.000 0.836 75 S HN 1.526 nan 8.310 nan 0.000 0.504 76 T N -1.356 113.224 114.554 0.043 0.000 7.578 76 T HA -0.264 4.102 4.350 0.026 0.000 0.299 76 T C 0.183 174.891 174.700 0.012 0.000 2.097 76 T CA 1.744 63.865 62.100 0.034 0.000 3.248 76 T CB -2.678 66.214 68.868 0.039 0.000 2.014 76 T HN 1.101 nan 8.240 nan 0.000 1.198 77 T N -2.155 112.398 114.554 -0.003 0.000 2.927 77 T HA 0.649 5.015 4.350 0.026 0.000 0.286 77 T C -0.209 174.477 174.700 -0.023 0.000 1.040 77 T CA -0.279 61.815 62.100 -0.009 0.000 1.010 77 T CB 2.094 70.958 68.868 -0.006 0.000 1.177 77 T HN 0.077 nan 8.240 nan 0.000 0.546 78 D N 0.830 121.238 120.400 0.012 0.000 2.501 78 D HA 0.189 4.845 4.640 0.026 0.000 0.226 78 D C -0.280 176.082 176.300 0.103 0.000 1.198 78 D CA -0.056 53.985 54.000 0.070 0.000 0.830 78 D CB 0.468 41.334 40.800 0.110 0.000 1.014 78 D HN 0.507 nan 8.370 nan 0.000 0.496 79 T N 0.844 115.398 114.554 -0.001 0.000 2.743 79 T HA 0.258 4.624 4.350 0.026 0.000 0.293 79 T C -0.406 174.257 174.700 -0.062 0.000 0.945 79 T CA -0.125 62.004 62.100 0.048 0.000 1.030 79 T CB 0.610 69.509 68.868 0.051 0.000 0.912 79 T HN -0.055 nan 8.240 nan 0.000 0.483 80 Y N 2.463 122.800 120.300 0.061 0.000 2.328 80 Y HA 0.560 5.125 4.550 0.026 0.000 0.336 80 Y C 0.231 176.169 175.900 0.063 0.000 0.960 80 Y CA -0.911 57.225 58.100 0.059 0.000 1.134 80 Y CB 1.391 39.863 38.460 0.020 0.000 1.166 80 Y HN 0.485 nan 8.280 nan 0.000 0.464 81 V N -0.705 119.332 119.914 0.205 0.000 3.078 81 V HA 0.581 4.717 4.120 0.026 0.000 0.311 81 V C -0.485 175.716 176.094 0.177 0.000 1.138 81 V CA -1.473 60.926 62.300 0.165 0.000 1.007 81 V CB 1.973 33.887 31.823 0.150 0.000 1.045 81 V HN 0.677 nan 8.190 nan 0.000 0.432 82 E N 1.453 121.730 120.200 0.128 0.000 2.398 82 E HA 0.262 4.628 4.350 0.026 0.000 0.263 82 E C 1.330 178.065 176.600 0.225 0.000 1.046 82 E CA 0.361 56.840 56.400 0.132 0.000 0.908 82 E CB 1.353 31.079 29.700 0.044 0.000 0.963 82 E HN 1.034 nan 8.360 nan 0.000 0.431 83 G N 3.060 112.065 108.800 0.341 0.000 2.485 83 G HA2 -0.296 3.679 3.960 0.026 0.000 0.221 83 G HA3 -0.296 3.679 3.960 0.026 0.000 0.221 83 G C 0.731 175.756 174.900 0.210 0.000 1.115 83 G CA 1.021 46.325 45.100 0.341 0.000 0.751 83 G HN 0.533 nan 8.290 nan 0.000 0.567 84 D N 0.821 121.337 120.400 0.194 0.000 2.218 84 D HA -0.032 4.623 4.640 0.026 0.000 0.204 84 D C 1.461 177.886 176.300 0.208 0.000 0.976 84 D CA 0.968 55.101 54.000 0.222 0.000 0.853 84 D CB -0.030 40.890 40.800 0.199 0.000 0.939 84 D HN 0.175 nan 8.370 nan 0.000 0.481 85 D N -0.287 120.209 120.400 0.161 0.000 2.363 85 D HA 0.017 4.673 4.640 0.026 0.000 0.220 85 D C 1.325 177.705 176.300 0.133 0.000 0.994 85 D CA 0.389 54.474 54.000 0.141 0.000 0.890 85 D CB 0.165 41.039 40.800 0.123 0.000 0.906 85 D HN 0.298 nan 8.370 nan 0.000 0.530 86 L N -0.418 120.887 121.223 0.137 0.000 2.766 86 L HA 0.098 4.453 4.340 0.026 0.000 0.242 86 L C 0.791 177.716 176.870 0.091 0.000 1.136 86 L CA -0.289 54.612 54.840 0.102 0.000 0.933 86 L CB 0.239 42.354 42.059 0.094 0.000 1.241 86 L HN 0.060 nan 8.230 nan 0.000 0.522 87 H N 0.859 119.956 119.070 0.046 0.000 2.886 87 H HA -0.060 4.511 4.556 0.026 0.000 0.329 87 H C 0.940 176.258 175.328 -0.015 0.000 1.044 87 H CA 0.026 56.087 56.048 0.021 0.000 1.456 87 H CB 1.134 30.881 29.762 -0.025 0.000 1.464 87 H HN 0.240 nan 8.280 nan 0.000 0.573 88 F N 3.924 123.870 119.950 -0.006 0.000 2.216 88 F HA -0.134 4.409 4.527 0.026 0.000 0.300 88 F C 1.616 177.503 175.800 0.145 0.000 1.085 88 F CA 0.773 58.789 58.000 0.027 0.000 1.326 88 F CB -0.968 38.006 39.000 -0.044 0.000 1.027 88 F HN 0.243 nan 8.300 nan 0.000 0.497 89 V N 1.521 121.085 119.914 -0.584 0.000 2.490 89 V HA -0.251 3.884 4.120 0.026 0.000 0.250 89 V C 1.535 177.522 176.094 -0.178 0.000 1.061 89 V CA 2.040 64.042 62.300 -0.496 0.000 1.064 89 V CB -0.859 30.582 31.823 -0.636 0.000 0.670 89 V HN 0.434 nan 8.190 nan 0.000 0.461 90 N N 0.200 118.853 118.700 -0.079 0.000 2.280 90 N HA 0.046 4.802 4.740 0.026 0.000 0.192 90 N C 0.339 175.874 175.510 0.043 0.000 1.109 90 N CA 0.199 53.240 53.050 -0.014 0.000 0.855 90 N CB -0.013 38.496 38.487 0.036 0.000 0.974 90 N HN 0.377 nan 8.380 nan 0.000 0.482 91 N N 0.506 119.235 118.700 0.048 0.000 2.531 91 N HA 0.275 5.031 4.740 0.026 0.000 0.268 91 N C 0.166 175.697 175.510 0.035 0.000 1.023 91 N CA -0.170 52.909 53.050 0.048 0.000 0.896 91 N CB 1.576 40.079 38.487 0.026 0.000 1.233 91 N HN -0.063 nan 8.380 nan 0.000 0.512 92 A N 3.030 125.878 122.820 0.047 0.000 2.015 92 A HA 0.034 4.370 4.320 0.026 0.000 0.219 92 A C 1.992 179.468 177.584 -0.180 0.000 1.163 92 A CA 1.640 53.714 52.037 0.060 0.000 0.646 92 A CB -0.268 18.857 19.000 0.208 0.000 0.806 92 A HN 0.681 nan 8.150 nan 0.000 0.448 93 A N -0.255 122.284 122.820 -0.469 0.000 1.902 93 A HA -0.112 4.224 4.320 0.026 0.000 0.217 93 A C 2.224 179.672 177.584 -0.227 0.000 1.181 93 A CA 1.757 53.214 52.037 -0.967 0.000 0.623 93 A CB -0.508 18.149 19.000 -0.571 0.000 0.818 93 A HN 0.525 nan 8.150 nan 0.000 0.443 94 M N -1.019 118.521 119.600 -0.101 0.000 2.132 94 M HA -0.205 4.291 4.480 0.026 0.000 0.263 94 M C 2.438 178.741 176.300 0.006 0.000 1.065 94 M CA 1.615 56.858 55.300 -0.094 0.000 1.122 94 M CB -0.432 32.066 32.600 -0.171 0.000 1.365 94 M HN 0.479 nan 8.290 nan 0.000 0.411 95 Q N -0.183 119.668 119.800 0.084 0.000 2.084 95 Q HA -0.251 4.105 4.340 0.026 0.000 0.202 95 Q C 2.099 178.183 176.000 0.140 0.000 0.978 95 Q CA 1.437 57.348 55.803 0.181 0.000 0.844 95 Q CB -0.196 28.662 28.738 0.199 0.000 0.898 95 Q HN 0.384 nan 8.270 nan 0.000 0.426 96 Q N 0.534 120.382 119.800 0.080 0.000 2.172 96 Q HA -0.082 4.274 4.340 0.026 0.000 0.200 96 Q C 1.821 177.866 176.000 0.074 0.000 0.964 96 Q CA 1.170 57.062 55.803 0.147 0.000 0.855 96 Q CB -0.080 28.863 28.738 0.341 0.000 0.918 96 Q HN 0.358 nan 8.270 nan 0.000 0.444 97 M N -1.233 118.260 119.600 -0.179 0.000 2.080 97 M HA -0.194 4.302 4.480 0.026 0.000 0.260 97 M C 1.858 178.158 176.300 -0.001 0.000 1.068 97 M CA 1.819 56.794 55.300 -0.542 0.000 1.109 97 M CB -0.463 31.449 32.600 -1.147 0.000 1.342 97 M HN 0.571 nan 8.290 nan 0.000 0.405 98 W N 1.254 122.494 121.300 -0.100 0.000 2.381 98 W HA -0.221 4.455 4.660 0.026 0.000 0.301 98 W C 1.343 177.898 176.519 0.060 0.000 1.205 98 W CA 1.150 58.485 57.345 -0.016 0.000 1.285 98 W CB -0.268 29.188 29.460 -0.006 0.000 1.133 98 W HN 0.266 nan 8.180 nan 0.000 0.521 99 D N 0.834 121.103 120.400 -0.218 0.000 2.144 99 D HA -0.192 4.463 4.640 0.026 0.000 0.199 99 D C 1.474 177.661 176.300 -0.189 0.000 0.984 99 D CA 1.668 55.489 54.000 -0.298 0.000 0.834 99 D CB -0.651 40.102 40.800 -0.078 0.000 0.955 99 D HN 0.141 nan 8.370 nan 0.000 0.465 100 D N -0.126 120.291 120.400 0.028 0.000 2.178 100 D HA -0.041 4.614 4.640 0.026 0.000 0.202 100 D C 2.181 178.593 176.300 0.187 0.000 0.974 100 D CA 0.336 54.447 54.000 0.186 0.000 0.841 100 D CB -0.039 41.056 40.800 0.492 0.000 0.953 100 D HN 0.296 nan 8.370 nan 0.000 0.478 101 I N -0.076 120.549 120.570 0.091 0.000 2.277 101 I HA -0.107 4.078 4.170 0.026 0.000 0.243 101 I C 2.478 178.495 176.117 -0.166 0.000 1.094 101 I CA 0.434 61.770 61.300 0.061 0.000 1.393 101 I CB -0.098 37.940 38.000 0.064 0.000 1.078 101 I HN -0.132 nan 8.210 nan 0.000 0.417 102 R N 1.992 122.105 120.500 -0.645 0.000 2.105 102 R HA -0.166 4.190 4.340 0.026 0.000 0.239 102 R C 2.204 178.330 176.300 -0.290 0.000 1.135 102 R CA 1.488 57.176 56.100 -0.687 0.000 0.967 102 R CB -0.129 29.480 30.300 -1.152 0.000 0.861 102 R HN 0.379 nan 8.270 nan 0.000 0.442 103 R N -0.443 119.909 120.500 -0.248 0.000 2.356 103 R HA 0.125 4.481 4.340 0.026 0.000 0.234 103 R C -0.629 175.583 176.300 -0.147 0.000 0.929 103 R CA 0.194 56.180 56.100 -0.189 0.000 1.084 103 R CB 0.363 30.537 30.300 -0.209 0.000 1.105 103 R HN -0.080 nan 8.270 nan 0.000 0.515 104 T N 1.141 115.640 114.554 -0.091 0.000 2.794 104 T HA 0.418 4.784 4.350 0.026 0.000 0.280 104 T C -1.102 173.581 174.700 -0.029 0.000 0.987 104 T CA -0.492 61.553 62.100 -0.092 0.000 0.993 104 T CB 2.093 70.905 68.868 -0.093 0.000 0.939 104 T HN 0.060 nan 8.240 nan 0.000 0.449 105 V N 4.390 124.273 119.914 -0.052 0.000 2.925 105 V HA 0.651 4.786 4.120 0.026 0.000 0.311 105 V C -1.419 174.654 176.094 -0.035 0.000 1.104 105 V CA -1.057 61.226 62.300 -0.028 0.000 0.954 105 V CB 1.909 33.714 31.823 -0.032 0.000 1.022 105 V HN 0.847 nan 8.190 nan 0.000 0.427 106 I N 5.588 126.146 120.570 -0.020 0.000 2.354 106 I HA 0.586 4.772 4.170 0.026 0.000 0.292 106 I C -0.878 175.287 176.117 0.079 0.000 0.989 106 I CA -0.731 60.591 61.300 0.036 0.000 1.188 106 I CB 1.802 39.816 38.000 0.023 0.000 1.342 106 I HN 0.303 nan 8.210 nan 0.000 0.457 107 V N 5.134 125.109 119.914 0.102 0.000 2.525 107 V HA 0.500 4.636 4.120 0.026 0.000 0.299 107 V C 0.597 176.657 176.094 -0.058 0.000 1.034 107 V CA -0.728 61.596 62.300 0.040 0.000 0.863 107 V CB 1.528 33.339 31.823 -0.020 0.000 0.999 107 V HN 0.885 nan 8.190 nan 0.000 0.423 108 G N 2.771 111.409 108.800 -0.271 0.000 2.594 108 G HA2 0.436 4.411 3.960 0.026 0.000 0.243 108 G HA3 0.436 4.411 3.960 0.026 0.000 0.243 108 G C 0.363 174.852 174.900 -0.685 0.000 1.229 108 G CA -0.319 44.206 45.100 -0.958 0.000 0.843 108 G HN 0.727 nan 8.290 nan 0.000 0.578 109 L N 1.148 121.884 121.223 -0.812 0.000 2.693 109 L HA 0.121 4.476 4.340 0.026 0.000 0.235 109 L C 1.778 178.129 176.870 -0.864 0.000 1.127 109 L CA -0.229 54.127 54.840 -0.808 0.000 0.914 109 L CB 0.060 41.588 42.059 -0.886 0.000 1.193 109 L HN 0.494 nan 8.230 nan 0.000 0.502 110 N N -0.287 117.972 118.700 -0.734 0.000 2.135 110 N HA -0.146 4.610 4.740 0.026 0.000 0.186 110 N C 1.580 176.931 175.510 -0.265 0.000 1.027 110 N CA 1.257 54.010 53.050 -0.495 0.000 0.849 110 N CB -0.128 38.029 38.487 -0.550 0.000 1.002 110 N HN 0.350 nan 8.380 nan 0.000 0.425 111 H N 1.339 120.232 119.070 -0.294 0.000 2.357 111 H HA 0.126 4.698 4.556 0.026 0.000 0.301 111 H C 2.101 177.297 175.328 -0.220 0.000 1.082 111 H CA 1.055 56.976 56.048 -0.212 0.000 1.342 111 H CB -0.593 29.063 29.762 -0.177 0.000 1.389 111 H HN 0.226 nan 8.280 nan 0.000 0.511 112 A N 0.704 123.454 122.820 -0.117 0.000 1.883 112 A HA -0.222 4.114 4.320 0.026 0.000 0.217 112 A C 2.048 179.631 177.584 -0.001 0.000 1.186 112 A CA 1.804 53.811 52.037 -0.050 0.000 0.624 112 A CB -0.995 17.973 19.000 -0.053 0.000 0.822 112 A HN 0.608 nan 8.150 nan 0.000 0.444 113 H N -1.040 117.939 119.070 -0.151 0.000 2.423 113 H HA 0.035 4.607 4.556 0.026 0.000 0.297 113 H C 2.422 177.665 175.328 -0.141 0.000 1.075 113 H CA 0.523 56.462 56.048 -0.182 0.000 1.342 113 H CB 0.050 29.705 29.762 -0.178 0.000 1.395 113 H HN 0.582 nan 8.280 nan 0.000 0.530 114 A N 0.616 123.437 122.820 0.001 0.000 1.968 114 A HA -0.087 4.248 4.320 0.026 0.000 0.217 114 A C 2.527 180.055 177.584 -0.093 0.000 1.169 114 A CA 0.985 52.997 52.037 -0.041 0.000 0.638 114 A CB -0.512 18.469 19.000 -0.033 0.000 0.812 114 A HN 0.188 nan 8.150 nan 0.000 0.446 115 V N 0.216 120.032 119.914 -0.163 0.000 2.358 115 V HA -0.251 3.884 4.120 0.026 0.000 0.246 115 V C 2.382 178.392 176.094 -0.140 0.000 1.047 115 V CA 1.944 64.087 62.300 -0.262 0.000 1.035 115 V CB -0.696 30.736 31.823 -0.653 0.000 0.658 115 V HN 0.571 nan 8.190 nan 0.000 0.452 116 I N -0.190 120.347 120.570 -0.055 0.000 2.226 116 I HA -0.224 3.961 4.170 0.026 0.000 0.245 116 I C 2.564 178.659 176.117 -0.036 0.000 1.100 116 I CA 1.672 62.959 61.300 -0.023 0.000 1.374 116 I CB -0.308 37.572 38.000 -0.200 0.000 1.057 116 I HN 0.386 nan 8.210 nan 0.000 0.413 117 E N 0.404 120.574 120.200 -0.051 0.000 2.122 117 E HA -0.120 4.245 4.350 0.026 0.000 0.190 117 E C 2.067 178.648 176.600 -0.033 0.000 0.977 117 E CA 0.769 57.147 56.400 -0.036 0.000 0.820 117 E CB 0.148 29.824 29.700 -0.039 0.000 0.770 117 E HN 0.443 nan 8.360 nan 0.000 0.462 118 K N 0.410 120.782 120.400 -0.047 0.000 2.141 118 K HA 0.011 4.346 4.320 0.026 0.000 0.202 118 K C 2.200 178.770 176.600 -0.050 0.000 1.045 118 K CA 0.526 56.785 56.287 -0.048 0.000 0.971 118 K CB 0.150 32.614 32.500 -0.061 0.000 0.795 118 K HN -0.160 nan 8.250 nan 0.000 0.459 119 R N 0.670 121.131 120.500 -0.065 0.000 2.090 119 R HA 0.125 4.481 4.340 0.026 0.000 0.219 119 R C 1.747 178.031 176.300 -0.025 0.000 1.100 119 R CA 0.905 56.969 56.100 -0.060 0.000 0.991 119 R CB 0.023 30.263 30.300 -0.099 0.000 0.893 119 R HN 0.046 nan 8.270 nan 0.000 0.443 120 L N -0.709 120.510 121.223 -0.007 0.000 2.375 120 L HA 0.302 4.657 4.340 0.026 0.000 0.215 120 L C 1.011 177.893 176.870 0.021 0.000 1.108 120 L CA 0.561 55.417 54.840 0.027 0.000 0.830 120 L CB 0.067 42.167 42.059 0.068 0.000 0.959 120 L HN 0.621 nan 8.230 nan 0.000 0.457 121 G N 1.164 109.968 108.800 0.006 0.000 2.176 121 G HA2 -0.274 3.702 3.960 0.026 0.000 0.252 121 G HA3 -0.274 3.702 3.960 0.026 0.000 0.252 121 G C 0.099 175.010 174.900 0.018 0.000 1.024 121 G CA 0.235 45.339 45.100 0.006 0.000 0.755 121 G HN 0.342 nan 8.290 nan 0.000 0.507 122 K N 0.043 120.460 120.400 0.028 0.000 2.185 122 K HA 0.557 4.893 4.320 0.026 0.000 0.240 122 K C 0.368 176.992 176.600 0.039 0.000 0.983 122 K CA -0.658 55.660 56.287 0.052 0.000 0.873 122 K CB 1.193 33.756 32.500 0.106 0.000 1.118 122 K HN 0.490 nan 8.250 nan 0.000 0.441 123 E N 0.021 120.255 120.200 0.058 0.000 2.266 123 E HA 0.347 4.712 4.350 0.026 0.000 0.277 123 E C -0.998 175.642 176.600 0.067 0.000 1.018 123 E CA -0.905 55.516 56.400 0.035 0.000 0.840 123 E CB 1.331 31.045 29.700 0.024 0.000 1.082 123 E HN 0.019 nan 8.360 nan 0.000 0.395 124 V N 3.180 123.083 119.914 -0.017 0.000 2.384 124 V HA 0.480 4.616 4.120 0.026 0.000 0.287 124 V C 0.030 176.079 176.094 -0.076 0.000 1.020 124 V CA -0.231 62.027 62.300 -0.070 0.000 0.850 124 V CB 1.174 32.778 31.823 -0.366 0.000 0.987 124 V HN 0.979 nan 8.190 nan 0.000 0.436 125 T N 2.492 117.029 114.554 -0.029 0.000 2.887 125 T HA 0.526 4.892 4.350 0.026 0.000 0.292 125 T C -2.361 172.337 174.700 -0.003 0.000 1.087 125 T CA -2.092 59.996 62.100 -0.021 0.000 1.009 125 T CB 2.331 71.199 68.868 -0.001 0.000 1.203 125 T HN 0.317 nan 8.240 nan 0.000 0.518 126 P HA -0.015 nan 4.420 nan 0.000 0.223 126 P C 1.057 178.391 177.300 0.057 0.000 1.144 126 P CA 0.908 64.032 63.100 0.041 0.000 0.783 126 P CB 0.205 31.930 31.700 0.042 0.000 0.771 127 E N -0.703 119.520 120.200 0.039 0.000 2.086 127 E HA -0.081 4.284 4.350 0.026 0.000 0.190 127 E C 1.946 178.574 176.600 0.046 0.000 0.975 127 E CA 1.678 58.101 56.400 0.038 0.000 0.813 127 E CB -0.249 29.456 29.700 0.009 0.000 0.768 127 E HN 0.332 nan 8.360 nan 0.000 0.457 128 T N -0.580 113.993 114.554 0.032 0.000 2.867 128 T HA -0.060 4.306 4.350 0.026 0.000 0.268 128 T C 1.977 176.733 174.700 0.093 0.000 1.057 128 T CA 0.610 62.713 62.100 0.005 0.000 1.136 128 T CB -0.309 68.576 68.868 0.028 0.000 0.874 128 T HN 0.036 nan 8.240 nan 0.000 0.466 129 I N 1.506 122.159 120.570 0.139 0.000 2.252 129 I HA -0.125 4.061 4.170 0.026 0.000 0.245 129 I C 2.905 179.131 176.117 0.180 0.000 1.102 129 I CA 1.330 62.756 61.300 0.211 0.000 1.385 129 I CB -0.679 37.415 38.000 0.157 0.000 1.064 129 I HN 0.267 nan 8.210 nan 0.000 0.414 130 T N -1.016 113.619 114.554 0.135 0.000 2.746 130 T HA -0.258 4.108 4.350 0.026 0.000 0.267 130 T C 1.891 176.630 174.700 0.065 0.000 1.039 130 T CA 1.705 63.880 62.100 0.125 0.000 1.142 130 T CB -0.390 68.584 68.868 0.176 0.000 0.866 130 T HN 0.381 nan 8.240 nan 0.000 0.444 131 H N 0.115 119.175 119.070 -0.016 0.000 2.321 131 H HA -0.093 4.479 4.556 0.026 0.000 0.300 131 H C 1.986 177.252 175.328 -0.104 0.000 1.087 131 H CA 1.647 57.655 56.048 -0.066 0.000 1.319 131 H CB -0.648 29.052 29.762 -0.103 0.000 1.379 131 H HN 0.463 nan 8.280 nan 0.000 0.501 132 Y N 0.479 120.638 120.300 -0.236 0.000 2.165 132 Y HA -0.197 4.369 4.550 0.026 0.000 0.286 132 Y C 2.107 177.844 175.900 -0.271 0.000 1.155 132 Y CA 1.788 59.747 58.100 -0.235 0.000 1.164 132 Y CB -0.522 37.930 38.460 -0.014 0.000 0.978 132 Y HN 0.251 nan 8.280 nan 0.000 0.513 133 L N -0.145 120.763 121.223 -0.525 0.000 2.109 133 L HA -0.143 4.213 4.340 0.026 0.000 0.207 133 L C 2.308 178.581 176.870 -0.995 0.000 1.086 133 L CA 1.477 55.801 54.840 -0.860 0.000 0.760 133 L CB -0.442 41.053 42.059 -0.940 0.000 0.910 133 L HN 0.235 nan 8.230 nan 0.000 0.437 134 E N -0.573 119.213 120.200 -0.690 0.000 2.106 134 E HA -0.163 4.202 4.350 0.026 0.000 0.192 134 E C 2.058 178.508 176.600 -0.250 0.000 0.984 134 E CA 1.657 57.887 56.400 -0.284 0.000 0.806 134 E CB -0.068 29.622 29.700 -0.016 0.000 0.750 134 E HN 0.420 nan 8.360 nan 0.000 0.458 135 T N 0.664 114.986 114.554 -0.388 0.000 2.737 135 T HA -0.124 4.242 4.350 0.026 0.000 0.265 135 T C 2.010 176.559 174.700 -0.252 0.000 1.038 135 T CA 0.945 62.856 62.100 -0.315 0.000 1.144 135 T CB -0.261 68.364 68.868 -0.405 0.000 0.866 135 T HN 0.019 nan 8.240 nan 0.000 0.434 136 V N 2.190 121.830 119.914 -0.457 0.000 2.809 136 V HA -0.053 4.083 4.120 0.026 0.000 0.256 136 V C 1.959 177.940 176.094 -0.188 0.000 1.080 136 V CA 1.328 63.403 62.300 -0.374 0.000 1.102 136 V CB -0.532 30.913 31.823 -0.630 0.000 0.705 136 V HN 0.448 nan 8.190 nan 0.000 0.475 137 N N -0.714 117.890 118.700 -0.161 0.000 2.446 137 N HA -0.109 4.647 4.740 0.026 0.000 0.179 137 N C 1.613 177.163 175.510 0.066 0.000 1.054 137 N CA 1.142 54.194 53.050 0.004 0.000 0.905 137 N CB -0.026 38.520 38.487 0.097 0.000 0.973 137 N HN 0.753 nan 8.380 nan 0.000 0.448 138 H N 0.660 119.704 119.070 -0.043 0.000 2.372 138 H HA 0.181 4.752 4.556 0.026 0.000 0.301 138 H C 1.870 177.188 175.328 -0.016 0.000 1.065 138 H CA 1.698 57.733 56.048 -0.020 0.000 1.364 138 H CB 0.084 29.819 29.762 -0.045 0.000 1.406 138 H HN 0.114 nan 8.280 nan 0.000 0.521 139 A N 0.397 123.156 122.820 -0.101 0.000 1.898 139 A HA -0.034 4.301 4.320 0.026 0.000 0.214 139 A C 2.346 179.881 177.584 -0.082 0.000 1.183 139 A CA 1.369 53.324 52.037 -0.136 0.000 0.622 139 A CB -0.628 18.333 19.000 -0.065 0.000 0.824 139 A HN 0.509 nan 8.150 nan 0.000 0.444 140 M N 0.389 119.983 119.600 -0.010 0.000 2.108 140 M HA -0.043 4.453 4.480 0.026 0.000 0.261 140 M C -1.285 175.189 176.300 0.289 0.000 1.066 140 M CA 1.577 56.950 55.300 0.123 0.000 1.107 140 M CB -1.077 31.582 32.600 0.098 0.000 1.356 140 M HN 0.140 nan 8.290 nan 0.000 0.406 141 P HA 0.176 nan 4.420 nan 0.000 0.230 141 P C 0.094 177.565 177.300 0.284 0.000 1.158 141 P CA 1.481 64.703 63.100 0.204 0.000 0.769 141 P CB 0.040 31.798 31.700 0.096 0.000 0.807 142 G N -1.793 107.099 108.800 0.152 0.000 2.462 142 G HA2 0.185 4.161 3.960 0.026 0.000 0.124 142 G HA3 0.185 4.161 3.960 0.026 0.000 0.124 142 G C -0.172 174.689 174.900 -0.064 0.000 1.062 142 G CA -0.342 44.798 45.100 0.067 0.000 0.764 142 G HN 0.502 nan 8.290 nan 0.000 0.485 143 A N -0.683 122.026 122.820 -0.185 0.000 2.423 143 A HA 1.094 5.430 4.320 0.026 0.000 0.304 143 A C 0.331 177.813 177.584 -0.170 0.000 1.104 143 A CA 0.204 52.081 52.037 -0.266 0.000 0.757 143 A CB 1.601 20.212 19.000 -0.649 0.000 1.313 143 A HN 2.089 nan 8.150 nan 0.000 0.423 144 A N -0.270 122.552 122.820 0.004 0.000 2.295 144 A HA 0.635 4.970 4.320 0.026 0.000 0.318 144 A C 0.682 178.363 177.584 0.162 0.000 1.134 144 A CA 0.213 52.285 52.037 0.059 0.000 0.827 144 A CB 0.727 19.745 19.000 0.030 0.000 1.136 144 A HN 1.994 nan 8.150 nan 0.000 0.493 145 V N -0.950 119.008 119.914 0.073 0.000 3.426 145 V HA 0.211 4.346 4.120 0.026 0.000 0.279 145 V C 0.702 176.800 176.094 0.007 0.000 1.544 145 V CA 0.786 63.111 62.300 0.042 0.000 1.017 145 V CB -0.397 31.444 31.823 0.030 0.000 0.821 145 V HN 0.490 nan 8.190 nan 0.000 0.432 146 V N -0.428 119.490 119.914 0.007 0.000 3.054 146 V HA 0.254 4.389 4.120 0.026 0.000 0.227 146 V C 0.966 177.064 176.094 0.007 0.000 1.252 146 V CA 0.527 62.829 62.300 0.003 0.000 1.279 146 V CB 0.352 32.175 31.823 -0.001 0.000 1.118 146 V HN 0.449 nan 8.190 nan 0.000 0.504 147 Q N 0.903 120.709 119.800 0.010 0.000 2.306 147 Q HA 0.320 4.675 4.340 0.026 0.000 0.241 147 Q C -0.376 175.640 176.000 0.027 0.000 0.948 147 Q CA -0.159 55.654 55.803 0.017 0.000 0.886 147 Q CB 1.338 30.087 28.738 0.017 0.000 1.227 147 Q HN 0.369 nan 8.270 nan 0.000 0.457 148 E N 1.068 121.292 120.200 0.040 0.000 2.343 148 E HA -0.023 4.343 4.350 0.026 0.000 0.269 148 E C -0.673 176.000 176.600 0.121 0.000 1.047 148 E CA -0.052 56.384 56.400 0.060 0.000 0.874 148 E CB 0.404 30.141 29.700 0.062 0.000 1.033 148 E HN 0.621 nan 8.360 nan 0.000 0.409 149 H N 3.205 122.276 119.070 0.001 0.000 2.826 149 H HA -0.138 4.434 4.556 0.026 0.000 0.306 149 H C -0.930 174.398 175.328 -0.000 0.000 1.235 149 H CA 0.642 56.690 56.048 0.001 0.000 1.150 149 H CB -0.660 29.102 29.762 0.000 0.000 1.409 149 H HN 0.404 nan 8.280 nan 0.000 0.420 150 M N 1.095 120.703 119.600 0.012 0.000 2.216 150 M HA 0.274 4.770 4.480 0.026 0.000 0.356 150 M C 0.906 177.187 176.300 -0.032 0.000 1.205 150 M CA -0.528 54.778 55.300 0.010 0.000 1.122 150 M CB 1.416 34.018 32.600 0.004 0.000 1.571 150 M HN 0.154 nan 8.290 nan 0.000 0.464 151 V N 1.158 121.067 119.914 -0.008 0.000 2.612 151 V HA 0.680 4.815 4.120 0.026 0.000 0.301 151 V C -0.315 175.773 176.094 -0.010 0.000 1.046 151 V CA -0.572 61.718 62.300 -0.016 0.000 0.946 151 V CB 1.539 33.366 31.823 0.007 0.000 1.003 151 V HN 0.900 nan 8.190 nan 0.000 0.459 152 E N 1.502 121.696 120.200 -0.011 0.000 2.392 152 E HA 0.538 4.903 4.350 0.026 0.000 0.269 152 E C -0.575 176.038 176.600 0.020 0.000 0.924 152 E CA -0.827 55.568 56.400 -0.008 0.000 0.784 152 E CB 2.061 31.744 29.700 -0.027 0.000 1.292 152 E HN 0.968 nan 8.360 nan 0.000 0.447 153 T N -1.177 113.405 114.554 0.046 0.000 2.918 153 T HA 0.020 4.386 4.350 0.026 0.000 0.302 153 T C 0.199 174.958 174.700 0.098 0.000 1.045 153 T CA -0.606 61.553 62.100 0.098 0.000 1.114 153 T CB 0.588 69.544 68.868 0.147 0.000 0.965 153 T HN 0.396 nan 8.240 nan 0.000 0.540 154 H N 3.989 123.080 119.070 0.036 0.000 3.026 154 H HA 0.177 4.749 4.556 0.026 0.000 0.289 154 H C -1.861 173.484 175.328 0.030 0.000 1.022 154 H CA -2.056 54.009 56.048 0.028 0.000 1.477 154 H CB 1.055 30.833 29.762 0.027 0.000 1.510 154 H HN 0.426 nan 8.280 nan 0.000 0.535 155 P HA -0.149 nan 4.420 nan 0.000 0.217 155 P C 1.047 178.475 177.300 0.213 0.000 1.148 155 P CA 2.001 65.206 63.100 0.175 0.000 0.828 155 P CB 0.178 31.934 31.700 0.093 0.000 0.783 156 A N -1.014 122.015 122.820 0.349 0.000 2.014 156 A HA -0.078 4.258 4.320 0.026 0.000 0.218 156 A C 2.086 179.675 177.584 0.008 0.000 1.163 156 A CA 1.002 53.108 52.037 0.115 0.000 0.652 156 A CB -1.402 17.618 19.000 0.034 0.000 0.808 156 A HN 0.137 nan 8.150 nan 0.000 0.449 157 L N -0.271 120.948 121.223 -0.007 0.000 2.291 157 L HA -0.049 4.307 4.340 0.026 0.000 0.214 157 L C 1.353 178.235 176.870 0.020 0.000 1.120 157 L CA 0.996 55.823 54.840 -0.021 0.000 0.799 157 L CB 0.019 42.070 42.059 -0.013 0.000 0.925 157 L HN 0.413 nan 8.230 nan 0.000 0.446 158 V N -5.183 114.764 119.914 0.055 0.000 2.988 158 V HA 0.431 4.567 4.120 0.026 0.000 0.356 158 V C 1.536 177.667 176.094 0.062 0.000 1.380 158 V CA 0.216 62.543 62.300 0.045 0.000 1.184 158 V CB 0.005 31.868 31.823 0.067 0.000 1.204 158 V HN 0.108 nan 8.190 nan 0.000 0.530 159 A N 1.634 124.493 122.820 0.064 0.000 2.121 159 A HA -0.124 4.212 4.320 0.026 0.000 0.218 159 A C 1.815 179.463 177.584 0.106 0.000 1.154 159 A CA 1.691 53.774 52.037 0.078 0.000 0.679 159 A CB -0.356 18.679 19.000 0.058 0.000 0.795 159 A HN 0.807 nan 8.150 nan 0.000 0.458 160 D N -1.009 119.452 120.400 0.101 0.000 2.339 160 D HA 0.048 4.704 4.640 0.026 0.000 0.217 160 D C 0.617 177.022 176.300 0.176 0.000 1.050 160 D CA 0.480 54.571 54.000 0.151 0.000 0.856 160 D CB -0.255 40.604 40.800 0.097 0.000 0.922 160 D HN 0.209 nan 8.370 nan 0.000 0.518 161 S N -0.081 115.685 115.700 0.111 0.000 2.525 161 S HA 0.517 5.002 4.470 0.026 0.000 0.278 161 S C -0.918 173.780 174.600 0.164 0.000 1.234 161 S CA -0.639 57.572 58.200 0.018 0.000 1.058 161 S CB 0.161 63.349 63.200 -0.019 0.000 0.983 161 S HN 0.368 nan 8.310 nan 0.000 0.495 162 Y N 0.600 120.914 120.300 0.024 0.000 2.818 162 Y HA 0.679 5.245 4.550 0.026 0.000 0.341 162 Y C -1.928 173.993 175.900 0.034 0.000 1.283 162 Y CA -1.364 56.761 58.100 0.042 0.000 1.075 162 Y CB 0.574 39.072 38.460 0.064 0.000 1.370 162 Y HN 0.292 nan 8.280 nan 0.000 0.448 163 V N 1.790 121.854 119.914 0.251 0.000 2.577 163 V HA 0.553 4.689 4.120 0.026 0.000 0.303 163 V C -0.639 175.622 176.094 0.277 0.000 1.042 163 V CA -1.040 61.344 62.300 0.139 0.000 0.872 163 V CB 1.637 33.468 31.823 0.013 0.000 0.998 163 V HN 0.746 nan 8.190 nan 0.000 0.423 164 K N 2.316 122.879 120.400 0.271 0.000 2.350 164 K HA 0.892 5.228 4.320 0.026 0.000 0.241 164 K C -1.014 175.713 176.600 0.212 0.000 0.994 164 K CA -0.805 55.655 56.287 0.289 0.000 0.839 164 K CB 2.731 35.429 32.500 0.331 0.000 1.244 164 K HN 0.595 nan 8.250 nan 0.000 0.443 165 V N -1.312 118.734 119.914 0.219 0.000 3.046 165 V HA 0.810 4.946 4.120 0.026 0.000 0.316 165 V C -0.977 175.273 176.094 0.259 0.000 1.104 165 V CA -0.908 61.479 62.300 0.145 0.000 1.006 165 V CB 1.201 33.076 31.823 0.088 0.000 1.058 165 V HN 0.781 nan 8.190 nan 0.000 0.440 166 F N -0.760 119.276 119.950 0.144 0.000 2.645 166 F HA 0.990 5.533 4.527 0.026 0.000 0.310 166 F C -0.613 175.276 175.800 0.147 0.000 1.102 166 F CA -0.557 57.520 58.000 0.128 0.000 0.952 166 F CB 1.683 40.742 39.000 0.099 0.000 1.326 166 F HN 0.693 nan 8.300 nan 0.000 0.456 167 T N 0.032 114.789 114.554 0.338 0.000 2.853 167 T HA 0.466 4.832 4.350 0.026 0.000 0.311 167 T C 0.452 175.282 174.700 0.216 0.000 1.307 167 T CA -0.306 61.934 62.100 0.233 0.000 1.019 167 T CB 1.561 70.505 68.868 0.126 0.000 1.264 167 T HN 1.061 nan 8.240 nan 0.000 0.497 168 G N 0.678 109.578 108.800 0.167 0.000 2.650 168 G HA2 -0.024 3.951 3.960 0.026 0.000 0.214 168 G HA3 -0.024 3.951 3.960 0.026 0.000 0.214 168 G C 0.603 175.551 174.900 0.078 0.000 1.136 168 G CA -0.022 45.141 45.100 0.105 0.000 0.789 168 G HN 0.600 nan 8.290 nan 0.000 0.536 169 N N 1.235 119.983 118.700 0.080 0.000 2.402 169 N HA 0.057 4.812 4.740 0.026 0.000 0.252 169 N C 0.197 175.746 175.510 0.065 0.000 1.118 169 N CA -0.273 52.814 53.050 0.061 0.000 0.945 169 N CB 0.867 39.385 38.487 0.053 0.000 1.147 169 N HN -0.022 nan 8.380 nan 0.000 0.495 170 D N 2.958 123.392 120.400 0.057 0.000 2.117 170 D HA -0.159 4.497 4.640 0.026 0.000 0.197 170 D C 0.982 177.314 176.300 0.053 0.000 0.987 170 D CA 1.503 55.536 54.000 0.057 0.000 0.829 170 D CB 0.411 41.239 40.800 0.046 0.000 0.961 170 D HN 0.601 nan 8.370 nan 0.000 0.460 171 E N 0.504 120.731 120.200 0.045 0.000 2.072 171 E HA -0.053 4.313 4.350 0.026 0.000 0.191 171 E C 2.315 178.942 176.600 0.045 0.000 0.985 171 E CA 0.341 56.764 56.400 0.040 0.000 0.801 171 E CB -0.175 29.544 29.700 0.032 0.000 0.750 171 E HN 0.349 nan 8.360 nan 0.000 0.452 172 I N 0.353 120.952 120.570 0.049 0.000 2.252 172 I HA -0.228 3.958 4.170 0.026 0.000 0.245 172 I C 2.248 178.407 176.117 0.070 0.000 1.102 172 I CA 0.987 62.319 61.300 0.054 0.000 1.385 172 I CB -0.452 37.578 38.000 0.050 0.000 1.064 172 I HN 0.088 nan 8.210 nan 0.000 0.414 173 A N 0.359 123.227 122.820 0.080 0.000 1.940 173 A HA -0.264 4.071 4.320 0.026 0.000 0.219 173 A C 2.022 179.658 177.584 0.086 0.000 1.176 173 A CA 1.969 54.065 52.037 0.097 0.000 0.631 173 A CB -0.588 18.477 19.000 0.108 0.000 0.814 173 A HN 0.349 nan 8.150 nan 0.000 0.446 174 D N -0.525 119.916 120.400 0.068 0.000 2.178 174 D HA -0.103 4.553 4.640 0.026 0.000 0.201 174 D C 1.676 178.010 176.300 0.055 0.000 0.980 174 D CA 0.940 54.973 54.000 0.056 0.000 0.842 174 D CB -0.048 40.779 40.800 0.045 0.000 0.948 174 D HN 0.427 nan 8.370 nan 0.000 0.472 175 E N -0.043 120.193 120.200 0.059 0.000 2.371 175 E HA 0.050 4.415 4.350 0.026 0.000 0.194 175 E C 0.817 177.463 176.600 0.077 0.000 1.012 175 E CA 0.016 56.451 56.400 0.057 0.000 0.860 175 E CB 0.648 30.378 29.700 0.050 0.000 0.811 175 E HN 0.388 nan 8.360 nan 0.000 0.502 176 I N 2.136 122.765 120.570 0.099 0.000 2.428 176 I HA 0.007 4.193 4.170 0.026 0.000 0.289 176 I C 0.659 176.861 176.117 0.142 0.000 1.019 176 I CA -0.723 60.662 61.300 0.142 0.000 1.351 176 I CB 0.681 38.783 38.000 0.170 0.000 1.412 176 I HN -0.221 nan 8.210 nan 0.000 0.513 177 D N 9.059 129.566 120.400 0.177 0.000 2.662 177 D HA -0.059 4.597 4.640 0.026 0.000 0.237 177 D C -1.353 174.957 176.300 0.016 0.000 1.154 177 D CA -1.183 52.865 54.000 0.080 0.000 0.861 177 D CB 1.007 41.853 40.800 0.076 0.000 1.146 177 D HN 0.278 nan 8.370 nan 0.000 0.518 178 P HA -0.124 nan 4.420 nan 0.000 0.225 178 P C 0.887 178.127 177.300 -0.100 0.000 1.148 178 P CA 0.749 63.833 63.100 -0.027 0.000 0.779 178 P CB 0.115 31.801 31.700 -0.025 0.000 0.780 179 A N -0.754 121.900 122.820 -0.276 0.000 2.015 179 A HA -0.097 4.239 4.320 0.026 0.000 0.219 179 A C 1.463 178.847 177.584 -0.334 0.000 1.163 179 A CA 1.077 52.872 52.037 -0.403 0.000 0.646 179 A CB -1.321 17.285 19.000 -0.656 0.000 0.806 179 A HN 0.118 nan 8.150 nan 0.000 0.448 180 F N -1.008 118.959 119.950 0.030 0.000 2.695 180 F HA 0.285 4.828 4.527 0.026 0.000 0.303 180 F C 0.242 176.095 175.800 0.088 0.000 1.091 180 F CA -0.591 57.443 58.000 0.057 0.000 1.300 180 F CB 0.073 39.108 39.000 0.060 0.000 1.071 180 F HN -0.152 nan 8.300 nan 0.000 0.578 181 V N 2.179 122.216 119.914 0.205 0.000 2.417 181 V HA 0.292 4.428 4.120 0.026 0.000 0.291 181 V C 0.250 176.443 176.094 0.165 0.000 1.024 181 V CA -1.024 61.393 62.300 0.194 0.000 0.861 181 V CB 2.202 34.120 31.823 0.158 0.000 0.985 181 V HN -0.024 nan 8.190 nan 0.000 0.436 182 I N 3.962 124.659 120.570 0.213 0.000 2.329 182 I HA 0.137 4.323 4.170 0.026 0.000 0.295 182 I C 0.299 176.515 176.117 0.165 0.000 1.109 182 I CA 0.006 61.411 61.300 0.175 0.000 1.297 182 I CB 0.404 38.516 38.000 0.186 0.000 1.433 182 I HN 0.585 nan 8.210 nan 0.000 0.509 183 D N 7.374 127.846 120.400 0.121 0.000 2.359 183 D HA 0.107 4.763 4.640 0.026 0.000 0.250 183 D C 1.097 177.482 176.300 0.142 0.000 1.264 183 D CA 0.131 54.199 54.000 0.114 0.000 0.911 183 D CB 0.841 41.687 40.800 0.077 0.000 1.056 183 D HN 0.438 nan 8.370 nan 0.000 0.499 184 I N 3.023 123.689 120.570 0.160 0.000 2.394 184 I HA -0.244 3.942 4.170 0.026 0.000 0.251 184 I C 1.888 178.147 176.117 0.237 0.000 1.136 184 I CA 0.471 61.906 61.300 0.224 0.000 1.425 184 I CB -0.087 37.953 38.000 0.067 0.000 1.079 184 I HN 0.362 nan 8.210 nan 0.000 0.425 185 N N 0.880 119.661 118.700 0.135 0.000 2.331 185 N HA -0.156 4.600 4.740 0.026 0.000 0.180 185 N C 1.775 177.339 175.510 0.089 0.000 1.019 185 N CA 0.878 53.989 53.050 0.103 0.000 0.881 185 N CB -0.052 38.476 38.487 0.068 0.000 0.972 185 N HN 0.437 nan 8.380 nan 0.000 0.435 186 K N 0.749 121.196 120.400 0.079 0.000 2.137 186 K HA 0.015 4.351 4.320 0.026 0.000 0.202 186 K C 1.511 178.117 176.600 0.009 0.000 1.052 186 K CA 0.740 57.052 56.287 0.041 0.000 0.961 186 K CB 0.334 32.852 32.500 0.030 0.000 0.741 186 K HN -0.035 nan 8.250 nan 0.000 0.452 187 Q N -0.596 119.205 119.800 0.001 0.000 2.302 187 Q HA 0.087 4.443 4.340 0.026 0.000 0.202 187 Q C -0.170 175.579 176.000 -0.419 0.000 0.936 187 Q CA 0.672 56.352 55.803 -0.204 0.000 0.886 187 Q CB 0.411 28.983 28.738 -0.277 0.000 0.986 187 Q HN 0.125 nan 8.270 nan 0.000 0.487 188 F N 1.560 121.500 119.950 -0.015 0.000 2.522 188 F HA 0.389 4.931 4.527 0.026 0.000 0.324 188 F C -1.817 173.938 175.800 -0.075 0.000 1.077 188 F CA -2.675 55.300 58.000 -0.042 0.000 0.944 188 F CB 1.125 40.095 39.000 -0.050 0.000 1.175 188 F HN -0.152 nan 8.300 nan 0.000 0.468 189 P HA -0.004 nan 4.420 nan 0.000 0.270 189 P C 0.443 177.704 177.300 -0.065 0.000 1.223 189 P CA -0.000 63.014 63.100 -0.144 0.000 0.785 189 P CB 0.963 32.304 31.700 -0.599 0.000 0.923 190 E N 0.701 120.866 120.200 -0.058 0.000 2.049 190 E HA -0.266 4.100 4.350 0.026 0.000 0.198 190 E C 1.100 177.685 176.600 -0.025 0.000 1.007 190 E CA 1.746 58.134 56.400 -0.020 0.000 0.809 190 E CB -0.151 29.542 29.700 -0.011 0.000 0.749 190 E HN 0.361 nan 8.360 nan 0.000 0.450 191 D N 0.015 120.386 120.400 -0.048 0.000 2.144 191 D HA -0.152 4.504 4.640 0.026 0.000 0.199 191 D C 2.071 178.351 176.300 -0.033 0.000 0.984 191 D CA 0.926 54.906 54.000 -0.035 0.000 0.834 191 D CB -0.210 40.569 40.800 -0.036 0.000 0.955 191 D HN 0.354 nan 8.370 nan 0.000 0.465 192 Q N 0.274 120.047 119.800 -0.046 0.000 2.079 192 Q HA -0.055 4.301 4.340 0.026 0.000 0.200 192 Q C 2.238 178.194 176.000 -0.075 0.000 0.974 192 Q CA 1.238 57.025 55.803 -0.028 0.000 0.840 192 Q CB -0.075 28.688 28.738 0.042 0.000 0.898 192 Q HN 0.200 nan 8.270 nan 0.000 0.430 193 A N 1.246 124.049 122.820 -0.028 0.000 1.902 193 A HA -0.264 4.072 4.320 0.026 0.000 0.217 193 A C 1.906 179.455 177.584 -0.060 0.000 1.181 193 A CA 1.677 53.682 52.037 -0.053 0.000 0.623 193 A CB -0.550 18.476 19.000 0.044 0.000 0.818 193 A HN 0.455 nan 8.150 nan 0.000 0.443 194 E N -0.747 119.436 120.200 -0.028 0.000 2.085 194 E HA -0.177 4.188 4.350 0.026 0.000 0.194 194 E C 1.943 178.533 176.600 -0.017 0.000 0.994 194 E CA 1.750 58.141 56.400 -0.015 0.000 0.801 194 E CB -0.180 29.517 29.700 -0.004 0.000 0.743 194 E HN 0.544 nan 8.360 nan 0.000 0.453 195 T N 1.182 115.725 114.554 -0.017 0.000 2.777 195 T HA -0.100 4.266 4.350 0.026 0.000 0.266 195 T C 1.868 176.566 174.700 -0.004 0.000 1.040 195 T CA 1.118 63.228 62.100 0.017 0.000 1.141 195 T CB -0.139 68.759 68.868 0.050 0.000 0.868 195 T HN 0.147 nan 8.240 nan 0.000 0.444 196 L N 0.369 121.532 121.223 -0.101 0.000 2.056 196 L HA -0.045 4.311 4.340 0.026 0.000 0.207 196 L C 2.655 179.432 176.870 -0.155 0.000 1.078 196 L CA 1.287 55.996 54.840 -0.218 0.000 0.749 196 L CB -0.416 41.363 42.059 -0.466 0.000 0.901 196 L HN 0.195 nan 8.230 nan 0.000 0.433 197 K N 0.107 120.449 120.400 -0.096 0.000 2.097 197 K HA -0.113 4.222 4.320 0.026 0.000 0.205 197 K C 2.222 178.819 176.600 -0.005 0.000 1.050 197 K CA 1.266 57.536 56.287 -0.028 0.000 0.938 197 K CB -0.213 32.284 32.500 -0.005 0.000 0.718 197 K HN 0.268 nan 8.250 nan 0.000 0.442 198 A N 1.669 124.485 122.820 -0.008 0.000 1.930 198 A HA -0.165 4.171 4.320 0.026 0.000 0.217 198 A C 1.926 179.513 177.584 0.005 0.000 1.175 198 A CA 1.319 53.361 52.037 0.009 0.000 0.627 198 A CB -0.185 18.826 19.000 0.018 0.000 0.815 198 A HN 0.145 nan 8.150 nan 0.000 0.443 199 E N -0.143 120.043 120.200 -0.024 0.000 2.072 199 E HA -0.098 4.268 4.350 0.026 0.000 0.191 199 E C 2.206 178.773 176.600 -0.054 0.000 0.985 199 E CA 1.395 57.758 56.400 -0.062 0.000 0.801 199 E CB -0.479 29.113 29.700 -0.180 0.000 0.750 199 E HN 0.409 nan 8.360 nan 0.000 0.452 200 V N 0.052 119.948 119.914 -0.030 0.000 2.407 200 V HA -0.013 4.123 4.120 0.026 0.000 0.245 200 V C 1.639 177.801 176.094 0.113 0.000 1.041 200 V CA 1.127 63.467 62.300 0.066 0.000 1.040 200 V CB -1.038 30.876 31.823 0.152 0.000 0.671 200 V HN 0.440 nan 8.190 nan 0.000 0.455 201 G N 0.858 109.702 108.800 0.073 0.000 2.566 201 G HA2 -0.332 3.644 3.960 0.026 0.000 0.280 201 G HA3 -0.332 3.644 3.960 0.026 0.000 0.280 201 G C 0.238 175.184 174.900 0.077 0.000 1.225 201 G CA 0.428 45.568 45.100 0.066 0.000 0.966 201 G HN 0.374 nan 8.290 nan 0.000 0.560 202 D N 1.976 122.410 120.400 0.058 0.000 2.349 202 D HA 0.278 4.934 4.640 0.026 0.000 0.224 202 D C 1.573 177.889 176.300 0.026 0.000 1.029 202 D CA 1.000 55.026 54.000 0.043 0.000 0.879 202 D CB -0.558 40.258 40.800 0.026 0.000 0.906 202 D HN 0.759 nan 8.370 nan 0.000 0.528 203 G N 0.643 109.477 108.800 0.058 0.000 2.432 203 G HA2 0.331 4.306 3.960 0.026 0.000 0.239 203 G HA3 0.331 4.306 3.960 0.026 0.000 0.239 203 G C -0.018 174.835 174.900 -0.078 0.000 1.291 203 G CA -0.270 44.826 45.100 -0.008 0.000 0.863 203 G HN 0.140 nan 8.290 nan 0.000 0.560 204 I N 0.941 121.283 120.570 -0.381 0.000 2.436 204 I HA 0.369 4.555 4.170 0.026 0.000 0.289 204 I C -1.052 174.607 176.117 -0.763 0.000 1.010 204 I CA -0.571 60.508 61.300 -0.369 0.000 1.098 204 I CB 1.881 39.759 38.000 -0.203 0.000 1.266 204 I HN 0.455 nan 8.210 nan 0.000 0.434 205 W N 4.388 125.331 121.300 -0.595 0.000 2.785 205 W HA 0.515 5.191 4.660 0.027 0.000 0.333 205 W C -0.568 175.610 176.519 -0.568 0.000 1.062 205 W CA -0.458 56.474 57.345 -0.688 0.000 1.233 205 W CB 1.370 30.193 29.460 -1.062 0.000 1.413 205 W HN 0.310 nan 8.180 nan 0.000 0.489 206 Q N 1.364 121.097 119.800 -0.112 0.000 2.235 206 Q HA 0.549 4.904 4.340 0.026 0.000 0.250 206 Q C -0.746 175.285 176.000 0.051 0.000 0.909 206 Q CA -0.853 54.941 55.803 -0.014 0.000 0.910 206 Q CB 2.072 30.817 28.738 0.012 0.000 1.223 206 Q HN 0.230 nan 8.270 nan 0.000 0.432 207 V N 3.226 123.195 119.914 0.091 0.000 2.328 207 V HA 0.259 4.395 4.120 0.026 0.000 0.278 207 V C -0.343 175.725 176.094 -0.044 0.000 1.021 207 V CA -0.663 61.663 62.300 0.044 0.000 0.838 207 V CB 1.271 33.137 31.823 0.071 0.000 0.999 207 V HN 0.504 nan 8.190 nan 0.000 0.447 208 V N 6.598 126.462 119.914 -0.083 0.000 2.394 208 V HA 0.543 4.678 4.120 0.026 0.000 0.282 208 V C 0.153 176.117 176.094 -0.216 0.000 1.031 208 V CA -0.691 61.538 62.300 -0.120 0.000 0.881 208 V CB 1.596 33.396 31.823 -0.038 0.000 0.982 208 V HN 0.801 nan 8.190 nan 0.000 0.451 209 R N 5.273 125.563 120.500 -0.350 0.000 2.409 209 R HA 0.573 4.929 4.340 0.026 0.000 0.313 209 R C -0.427 175.692 176.300 -0.301 0.000 0.953 209 R CA -0.553 55.325 56.100 -0.370 0.000 0.849 209 R CB 2.160 32.120 30.300 -0.567 0.000 1.171 209 R HN 0.845 nan 8.270 nan 0.000 0.458 210 I N -0.226 120.176 120.570 -0.279 0.000 2.970 210 I HA 0.522 4.707 4.170 0.026 0.000 0.310 210 I C -2.314 173.566 176.117 -0.394 0.000 1.010 210 I CA -2.811 58.240 61.300 -0.415 0.000 1.228 210 I CB 0.787 38.382 38.000 -0.675 0.000 1.433 210 I HN 0.243 nan 8.210 nan 0.000 0.573 211 P HA 0.107 nan 4.420 nan 0.000 0.268 211 P C 0.233 177.381 177.300 -0.254 0.000 1.204 211 P CA -0.029 62.897 63.100 -0.290 0.000 0.768 211 P CB 0.734 32.266 31.700 -0.280 0.000 0.842 212 T N 2.546 117.018 114.554 -0.137 0.000 2.759 212 T HA -0.175 4.191 4.350 0.026 0.000 0.269 212 T C 1.619 176.265 174.700 -0.090 0.000 1.042 212 T CA 1.070 63.112 62.100 -0.096 0.000 1.140 212 T CB -0.679 68.177 68.868 -0.020 0.000 0.864 212 T HN 0.424 nan 8.240 nan 0.000 0.455 213 I N 0.782 121.304 120.570 -0.081 0.000 2.361 213 I HA -0.147 4.038 4.170 0.026 0.000 0.251 213 I C 2.068 178.138 176.117 -0.079 0.000 1.133 213 I CA 0.998 62.264 61.300 -0.055 0.000 1.413 213 I CB 0.040 38.021 38.000 -0.033 0.000 1.073 213 I HN 0.072 nan 8.210 nan 0.000 0.424 214 V N -0.177 119.634 119.914 -0.171 0.000 2.407 214 V HA -0.198 3.938 4.120 0.026 0.000 0.245 214 V C 2.472 178.475 176.094 -0.151 0.000 1.041 214 V CA 1.902 64.077 62.300 -0.208 0.000 1.040 214 V CB -0.291 31.201 31.823 -0.551 0.000 0.671 214 V HN 0.371 nan 8.190 nan 0.000 0.455 215 S N -0.326 115.265 115.700 -0.181 0.000 2.382 215 S HA -0.184 4.301 4.470 0.026 0.000 0.228 215 S C 2.102 176.674 174.600 -0.047 0.000 1.027 215 S CA 1.487 59.611 58.200 -0.127 0.000 0.991 215 S CB -0.253 62.844 63.200 -0.171 0.000 0.823 215 S HN 0.530 nan 8.310 nan 0.000 0.469 216 R N 0.262 120.742 120.500 -0.034 0.000 2.093 216 R HA 0.036 4.392 4.340 0.026 0.000 0.224 216 R C 2.368 178.684 176.300 0.026 0.000 1.101 216 R CA 1.438 57.547 56.100 0.015 0.000 0.979 216 R CB -0.607 29.706 30.300 0.021 0.000 0.877 216 R HN 0.277 nan 8.270 nan 0.000 0.441 217 T N 0.212 114.773 114.554 0.013 0.000 2.867 217 T HA -0.079 4.287 4.350 0.026 0.000 0.268 217 T C 1.450 176.176 174.700 0.042 0.000 1.057 217 T CA 0.861 62.978 62.100 0.028 0.000 1.136 217 T CB 0.003 68.888 68.868 0.029 0.000 0.874 217 T HN 0.268 nan 8.240 nan 0.000 0.466 218 C N 0.801 120.125 119.300 0.041 0.000 2.769 218 C HA 0.614 5.090 4.460 0.026 0.000 0.086 218 C C -0.019 175.019 174.990 0.079 0.000 2.496 218 C CA -0.568 58.488 59.018 0.063 0.000 1.923 218 C CB 0.622 28.406 27.740 0.072 0.000 2.940 218 C HN 0.691 nan 8.230 nan 0.000 0.347 219 D N -1.086 119.368 120.400 0.090 0.000 2.752 219 D HA 0.336 4.992 4.640 0.026 0.000 0.313 219 D C 0.661 177.030 176.300 0.115 0.000 1.225 219 D CA 0.194 54.274 54.000 0.134 0.000 0.976 219 D CB 0.409 41.308 40.800 0.165 0.000 1.443 219 D HN 0.486 nan 8.370 nan 0.000 0.515 220 G N -0.496 108.405 108.800 0.168 0.000 2.422 220 G HA2 0.014 3.989 3.960 0.026 0.000 0.218 220 G HA3 0.014 3.989 3.960 0.026 0.000 0.218 220 G C 1.297 176.268 174.900 0.117 0.000 1.140 220 G CA 1.069 46.244 45.100 0.124 0.000 0.775 220 G HN 0.701 nan 8.290 nan 0.000 0.545 221 A N 0.157 123.054 122.820 0.129 0.000 2.172 221 A HA 0.117 4.453 4.320 0.026 0.000 0.216 221 A C 2.370 180.028 177.584 0.124 0.000 1.154 221 A CA 1.962 54.069 52.037 0.116 0.000 0.701 221 A CB -0.507 18.552 19.000 0.098 0.000 0.789 221 A HN 0.258 nan 8.150 nan 0.000 0.465 222 T N -0.289 114.337 114.554 0.120 0.000 2.904 222 T HA -0.088 4.278 4.350 0.026 0.000 0.267 222 T C 1.990 176.789 174.700 0.165 0.000 1.059 222 T CA 1.765 63.952 62.100 0.144 0.000 1.137 222 T CB -0.324 68.620 68.868 0.126 0.000 0.879 222 T HN 0.559 nan 8.240 nan 0.000 0.467 223 T N 2.361 116.981 114.554 0.110 0.000 2.652 223 T HA -0.149 4.216 4.350 0.026 0.000 0.267 223 T C 2.457 177.241 174.700 0.141 0.000 1.039 223 T CA 1.818 63.968 62.100 0.083 0.000 1.153 223 T CB -0.518 68.368 68.868 0.029 0.000 0.863 223 T HN 0.613 nan 8.240 nan 0.000 0.428 224 S N 1.549 117.346 115.700 0.162 0.000 2.428 224 S HA -0.006 4.479 4.470 0.026 0.000 0.230 224 S C 2.022 176.708 174.600 0.143 0.000 1.014 224 S CA 0.431 58.715 58.200 0.139 0.000 0.957 224 S CB -0.286 63.025 63.200 0.186 0.000 0.784 224 S HN 0.435 nan 8.310 nan 0.000 0.499 225 R N -0.164 120.437 120.500 0.168 0.000 2.062 225 R HA 0.025 4.381 4.340 0.026 0.000 0.229 225 R C 2.199 178.597 176.300 0.162 0.000 1.128 225 R CA 1.261 57.447 56.100 0.144 0.000 0.960 225 R CB -0.488 29.893 30.300 0.135 0.000 0.855 225 R HN 0.561 nan 8.270 nan 0.000 0.432 226 W N 1.836 123.149 121.300 0.023 0.000 2.335 226 W HA -0.219 4.456 4.660 0.026 0.000 0.311 226 W C 2.210 178.728 176.519 -0.001 0.000 1.213 226 W CA 1.956 59.306 57.345 0.008 0.000 1.274 226 W CB -0.662 28.799 29.460 0.001 0.000 1.148 226 W HN 0.086 nan 8.180 nan 0.000 0.498 227 S N 0.759 116.663 115.700 0.339 0.000 2.359 227 S HA -0.244 4.241 4.470 0.026 0.000 0.223 227 S C 2.141 176.800 174.600 0.098 0.000 1.039 227 S CA 2.744 61.062 58.200 0.196 0.000 1.042 227 S CB -0.788 62.481 63.200 0.116 0.000 0.915 227 S HN 0.273 nan 8.310 nan 0.000 0.439 228 A N 1.628 124.494 122.820 0.077 0.000 1.933 228 A HA -0.005 4.330 4.320 0.026 0.000 0.218 228 A C 2.298 179.893 177.584 0.019 0.000 1.175 228 A CA 1.725 53.791 52.037 0.049 0.000 0.628 228 A CB -0.576 18.455 19.000 0.052 0.000 0.814 228 A HN 0.576 nan 8.150 nan 0.000 0.444 229 M N -0.597 118.988 119.600 -0.024 0.000 2.086 229 M HA -0.120 4.376 4.480 0.026 0.000 0.261 229 M C 2.038 178.281 176.300 -0.095 0.000 1.067 229 M CA 1.302 56.551 55.300 -0.085 0.000 1.116 229 M CB -1.371 31.117 32.600 -0.186 0.000 1.348 229 M HN 0.373 nan 8.290 nan 0.000 0.407 230 Q N -0.233 119.504 119.800 -0.105 0.000 2.269 230 Q HA 0.159 4.515 4.340 0.026 0.000 0.201 230 Q C 2.222 178.209 176.000 -0.021 0.000 0.946 230 Q CA 0.752 56.503 55.803 -0.086 0.000 0.877 230 Q CB -0.221 28.463 28.738 -0.091 0.000 0.963 230 Q HN 0.550 nan 8.270 nan 0.000 0.472 231 I N 0.380 120.968 120.570 0.030 0.000 2.226 231 I HA -0.213 3.973 4.170 0.026 0.000 0.245 231 I C 2.216 178.377 176.117 0.074 0.000 1.100 231 I CA 1.335 62.700 61.300 0.110 0.000 1.374 231 I CB -0.552 37.516 38.000 0.113 0.000 1.057 231 I HN 0.215 nan 8.210 nan 0.000 0.413 232 G N 0.631 109.441 108.800 0.017 0.000 2.421 232 G HA2 -0.245 3.731 3.960 0.026 0.000 0.216 232 G HA3 -0.245 3.731 3.960 0.026 0.000 0.216 232 G C 1.614 176.487 174.900 -0.046 0.000 1.171 232 G CA 0.542 45.629 45.100 -0.022 0.000 0.775 232 G HN 0.104 nan 8.290 nan 0.000 0.543 233 M N 1.301 120.881 119.600 -0.033 0.000 2.117 233 M HA 0.021 4.517 4.480 0.026 0.000 0.262 233 M C 2.713 179.000 176.300 -0.022 0.000 1.065 233 M CA 1.004 56.282 55.300 -0.036 0.000 1.114 233 M CB -1.075 31.496 32.600 -0.048 0.000 1.361 233 M HN 0.180 nan 8.290 nan 0.000 0.408 234 S N -0.309 115.392 115.700 0.002 0.000 2.428 234 S HA 0.005 4.490 4.470 0.026 0.000 0.230 234 S C 1.901 176.602 174.600 0.169 0.000 1.014 234 S CA 0.761 58.973 58.200 0.020 0.000 0.957 234 S CB -0.028 63.109 63.200 -0.104 0.000 0.784 234 S HN 0.369 nan 8.310 nan 0.000 0.499 235 M N 1.024 120.699 119.600 0.126 0.000 2.132 235 M HA 0.068 4.563 4.480 0.026 0.000 0.263 235 M C 2.011 178.272 176.300 -0.065 0.000 1.065 235 M CA 1.216 56.491 55.300 -0.042 0.000 1.122 235 M CB -1.116 31.138 32.600 -0.577 0.000 1.365 235 M HN 0.300 nan 8.290 nan 0.000 0.411 236 I N -0.727 119.786 120.570 -0.096 0.000 2.179 236 I HA -0.314 3.872 4.170 0.026 0.000 0.242 236 I C 2.738 178.857 176.117 0.004 0.000 1.088 236 I CA 1.352 62.626 61.300 -0.043 0.000 1.357 236 I CB -0.413 37.567 38.000 -0.033 0.000 1.051 236 I HN 0.293 nan 8.210 nan 0.000 0.409 237 S N 0.274 115.972 115.700 -0.003 0.000 2.345 237 S HA -0.139 4.347 4.470 0.026 0.000 0.220 237 S C 2.146 176.740 174.600 -0.009 0.000 1.031 237 S CA 1.458 59.651 58.200 -0.011 0.000 0.996 237 S CB -0.202 62.975 63.200 -0.039 0.000 0.882 237 S HN 0.466 nan 8.310 nan 0.000 0.445 238 A N -0.760 122.039 122.820 -0.035 0.000 1.968 238 A HA 0.122 4.458 4.320 0.026 0.000 0.217 238 A C 1.444 178.871 177.584 -0.262 0.000 1.169 238 A CA 1.023 52.989 52.037 -0.120 0.000 0.638 238 A CB -0.548 18.335 19.000 -0.194 0.000 0.812 238 A HN 0.694 nan 8.150 nan 0.000 0.446 239 Y N -1.167 119.153 120.300 0.032 0.000 2.507 239 Y HA 0.268 4.834 4.550 0.026 0.000 0.254 239 Y C 0.325 176.232 175.900 0.011 0.000 1.171 239 Y CA -0.248 57.860 58.100 0.014 0.000 1.238 239 Y CB 0.182 38.626 38.460 -0.026 0.000 1.148 239 Y HN 0.262 nan 8.280 nan 0.000 0.525 240 K N 0.876 121.329 120.400 0.089 0.000 3.096 240 K HA -0.256 4.080 4.320 0.026 0.000 0.266 240 K C -0.336 176.307 176.600 0.072 0.000 1.043 240 K CA 0.362 56.685 56.287 0.061 0.000 0.758 240 K CB -1.410 31.116 32.500 0.044 0.000 1.260 240 K HN 0.539 nan 8.250 nan 0.000 0.481 241 Q N 0.024 119.870 119.800 0.076 0.000 2.535 241 Q HA 0.381 4.737 4.340 0.026 0.000 0.228 241 Q C 0.603 176.632 176.000 0.048 0.000 1.062 241 Q CA 0.065 55.911 55.803 0.071 0.000 0.967 241 Q CB 0.462 29.244 28.738 0.072 0.000 1.273 241 Q HN 0.406 nan 8.270 nan 0.000 0.554 242 A N 0.734 123.582 122.820 0.047 0.000 2.540 242 A HA 0.303 4.639 4.320 0.026 0.000 0.239 242 A C 0.162 177.765 177.584 0.032 0.000 1.061 242 A CA 0.288 52.346 52.037 0.034 0.000 0.758 242 A CB -0.056 18.964 19.000 0.033 0.000 0.991 242 A HN 0.729 nan 8.150 nan 0.000 0.502 243 A N 2.567 125.400 122.820 0.022 0.000 3.030 243 A HA 0.505 4.840 4.320 0.026 0.000 0.273 243 A C 1.135 178.731 177.584 0.020 0.000 1.841 243 A CA 0.496 52.542 52.037 0.016 0.000 1.479 243 A CB -1.473 17.533 19.000 0.010 0.000 1.048 243 A HN 2.646 nan 8.150 nan 0.000 0.612 244 G N 1.382 110.200 108.800 0.030 0.000 2.867 244 G HA2 0.049 4.024 3.960 0.026 0.000 0.182 244 G HA3 0.049 4.024 3.960 0.026 0.000 0.182 244 G C -0.588 174.334 174.900 0.036 0.000 1.029 244 G CA -0.137 44.983 45.100 0.033 0.000 1.093 244 G HN 1.030 nan 8.290 nan 0.000 0.585 245 E N -0.305 119.925 120.200 0.051 0.000 2.396 245 E HA 0.834 5.200 4.350 0.026 0.000 0.251 245 E C 1.591 178.219 176.600 0.047 0.000 0.949 245 E CA -0.459 55.967 56.400 0.044 0.000 0.834 245 E CB 0.957 30.685 29.700 0.046 0.000 1.309 245 E HN 0.756 nan 8.360 nan 0.000 0.405 246 A N 0.604 123.441 122.820 0.029 0.000 1.940 246 A HA -0.170 4.166 4.320 0.026 0.000 0.219 246 A C 2.257 179.850 177.584 0.015 0.000 1.176 246 A CA 2.261 54.306 52.037 0.013 0.000 0.631 246 A CB -1.315 17.681 19.000 -0.007 0.000 0.814 246 A HN 0.683 nan 8.150 nan 0.000 0.446 247 A N -0.982 121.858 122.820 0.033 0.000 2.019 247 A HA -0.046 4.290 4.320 0.026 0.000 0.219 247 A C 2.189 179.854 177.584 0.135 0.000 1.164 247 A CA 2.080 54.130 52.037 0.021 0.000 0.644 247 A CB -1.158 17.881 19.000 0.065 0.000 0.805 247 A HN 0.457 nan 8.150 nan 0.000 0.449 248 T N -0.156 114.530 114.554 0.220 0.000 2.803 248 T HA -0.082 4.284 4.350 0.026 0.000 0.269 248 T C 1.911 176.747 174.700 0.227 0.000 1.052 248 T CA 1.375 63.658 62.100 0.305 0.000 1.136 248 T CB -0.504 68.457 68.868 0.155 0.000 0.864 248 T HN 0.584 nan 8.240 nan 0.000 0.467 249 G N 1.329 110.193 108.800 0.108 0.000 2.422 249 G HA2 -0.189 3.787 3.960 0.026 0.000 0.218 249 G HA3 -0.189 3.787 3.960 0.026 0.000 0.218 249 G C 1.278 176.211 174.900 0.055 0.000 1.140 249 G CA 0.655 45.798 45.100 0.072 0.000 0.775 249 G HN 0.364 nan 8.290 nan 0.000 0.545 250 D N 0.467 120.843 120.400 -0.040 0.000 2.117 250 D HA -0.064 4.592 4.640 0.026 0.000 0.197 250 D C 2.098 178.326 176.300 -0.120 0.000 0.987 250 D CA 0.573 54.485 54.000 -0.146 0.000 0.829 250 D CB -0.312 40.276 40.800 -0.354 0.000 0.961 250 D HN 0.352 nan 8.370 nan 0.000 0.460 251 F N 1.232 121.191 119.950 0.015 0.000 2.186 251 F HA -0.027 4.516 4.527 0.026 0.000 0.299 251 F C 2.448 178.260 175.800 0.020 0.000 1.090 251 F CA 0.793 58.791 58.000 -0.003 0.000 1.307 251 F CB -0.664 38.324 39.000 -0.021 0.000 1.019 251 F HN -0.087 nan 8.300 nan 0.000 0.489 252 A N -0.730 122.224 122.820 0.224 0.000 1.873 252 A HA -0.254 4.082 4.320 0.026 0.000 0.215 252 A C 2.083 179.751 177.584 0.140 0.000 1.186 252 A CA 1.541 53.670 52.037 0.153 0.000 0.616 252 A CB -1.456 17.624 19.000 0.133 0.000 0.823 252 A HN 0.460 nan 8.150 nan 0.000 0.442 253 Y N 0.618 120.936 120.300 0.029 0.000 2.224 253 Y HA -0.051 4.515 4.550 0.026 0.000 0.289 253 Y C 2.613 178.527 175.900 0.023 0.000 1.146 253 Y CA 1.054 59.163 58.100 0.015 0.000 1.182 253 Y CB -0.419 38.030 38.460 -0.017 0.000 0.983 253 Y HN 0.311 nan 8.280 nan 0.000 0.524 254 A N 0.207 123.059 122.820 0.054 0.000 1.902 254 A HA -0.081 4.255 4.320 0.026 0.000 0.217 254 A C 2.358 179.916 177.584 -0.044 0.000 1.181 254 A CA 1.813 53.854 52.037 0.007 0.000 0.623 254 A CB -1.373 17.662 19.000 0.058 0.000 0.818 254 A HN 0.547 nan 8.150 nan 0.000 0.443 255 A N -0.937 121.879 122.820 -0.007 0.000 2.067 255 A HA 0.123 4.458 4.320 0.026 0.000 0.217 255 A C 1.375 178.940 177.584 -0.033 0.000 1.156 255 A CA 0.822 52.851 52.037 -0.014 0.000 0.683 255 A CB -0.056 18.963 19.000 0.031 0.000 0.808 255 A HN 0.515 nan 8.150 nan 0.000 0.455 259 E N 0.184 120.383 120.200 -0.002 0.000 3.729 259 E HA 0.501 4.867 4.350 0.026 0.000 0.195 259 E C -0.930 175.677 176.600 0.012 0.000 1.005 259 E CA -0.192 56.188 56.400 -0.035 0.000 1.356 259 E CB 0.718 30.249 29.700 -0.282 0.000 1.138 259 E HN 0.332 nan 8.360 nan 0.000 0.450 260 V N 1.729 121.632 119.914 -0.018 0.000 2.483 260 V HA 0.426 4.562 4.120 0.026 0.000 0.295 260 V C -0.841 175.195 176.094 -0.096 0.000 1.035 260 V CA -0.889 61.358 62.300 -0.089 0.000 0.896 260 V CB 1.467 33.155 31.823 -0.226 0.000 0.986 260 V HN 0.337 nan 8.190 nan 0.000 0.447 261 I N 6.473 126.982 120.570 -0.102 0.000 2.390 261 I HA 0.410 4.596 4.170 0.026 0.000 0.283 261 I C -0.038 176.032 176.117 -0.079 0.000 1.016 261 I CA -0.344 60.917 61.300 -0.066 0.000 1.151 261 I CB 0.731 38.676 38.000 -0.091 0.000 1.293 261 I HN 0.702 nan 8.210 nan 0.000 0.458 262 H N 5.246 124.381 119.070 0.109 0.000 2.615 262 H HA 0.256 4.828 4.556 0.026 0.000 0.363 262 H C 1.242 176.691 175.328 0.201 0.000 1.148 262 H CA -0.355 55.766 56.048 0.123 0.000 1.401 262 H CB 1.171 30.995 29.762 0.104 0.000 1.461 262 H HN 0.392 nan 8.280 nan 0.000 0.588 263 M N 1.071 120.856 119.600 0.308 0.000 2.200 263 M HA 0.089 4.584 4.480 0.026 0.000 0.265 263 M C 1.010 177.469 176.300 0.266 0.000 1.066 263 M CA 0.801 56.296 55.300 0.324 0.000 1.127 263 M CB -0.421 32.321 32.600 0.236 0.000 1.379 263 M HN 0.719 nan 8.290 nan 0.000 0.420 264 G N 0.259 109.163 108.800 0.174 0.000 2.638 264 G HA2 0.514 4.490 3.960 0.026 0.000 0.302 264 G HA3 0.514 4.490 3.960 0.026 0.000 0.302 264 G C -0.572 174.320 174.900 -0.014 0.000 1.365 264 G CA -0.503 44.613 45.100 0.027 0.000 0.987 264 G HN 0.234 nan 8.290 nan 0.000 0.495 265 T N -0.940 113.548 114.554 -0.111 0.000 2.899 265 T HA 0.542 4.908 4.350 0.026 0.000 0.284 265 T C 0.393 174.998 174.700 -0.159 0.000 1.004 265 T CA -0.580 61.423 62.100 -0.162 0.000 1.043 265 T CB 0.934 69.657 68.868 -0.243 0.000 1.013 265 T HN 0.745 nan 8.240 nan 0.000 0.518 266 Y N 0.546 120.780 120.300 -0.110 0.000 2.385 266 Y HA 0.623 5.189 4.550 0.027 0.000 0.346 266 Y C -0.544 175.328 175.900 -0.047 0.000 1.270 266 Y CA -1.500 56.560 58.100 -0.068 0.000 1.472 266 Y CB 0.101 38.527 38.460 -0.056 0.000 1.354 266 Y HN 0.563 nan 8.280 nan 0.000 0.611 267 L N 2.428 123.759 121.223 0.179 0.000 2.333 267 L HA 0.539 4.895 4.340 0.026 0.000 0.269 267 L C -2.152 174.823 176.870 0.176 0.000 1.010 267 L CA -2.388 52.507 54.840 0.091 0.000 0.818 267 L CB 1.761 43.890 42.059 0.117 0.000 1.306 267 L HN 0.528 nan 8.230 nan 0.000 0.430 268 P HA 0.035 nan 4.420 nan 0.000 0.271 268 P C 0.867 178.225 177.300 0.097 0.000 1.244 268 P CA -0.469 62.690 63.100 0.098 0.000 0.793 268 P CB 0.661 32.385 31.700 0.040 0.000 0.984 269 V N -0.236 119.724 119.914 0.077 0.000 2.392 269 V HA -0.202 3.933 4.120 0.026 0.000 0.249 269 V C 1.711 177.839 176.094 0.057 0.000 1.059 269 V CA 1.591 63.929 62.300 0.063 0.000 1.051 269 V CB -0.816 31.033 31.823 0.044 0.000 0.658 269 V HN 0.545 nan 8.190 nan 0.000 0.455 273 R N 0.446 121.058 120.500 0.186 0.000 2.663 273 R HA 0.640 4.995 4.340 0.026 0.000 0.267 273 R C 0.601 177.007 176.300 0.176 0.000 1.038 273 R CA 0.191 56.413 56.100 0.204 0.000 0.886 273 R CB 1.959 32.418 30.300 0.264 0.000 1.249 273 R HN 1.322 nan 8.270 nan 0.000 0.463 274 G N 0.679 109.571 108.800 0.154 0.000 2.508 274 G HA2 0.233 4.209 3.960 0.026 0.000 0.278 274 G HA3 0.233 4.209 3.960 0.026 0.000 0.278 274 G C -0.660 174.313 174.900 0.120 0.000 1.389 274 G CA -0.372 44.802 45.100 0.123 0.000 1.050 274 G HN 0.502 nan 8.290 nan 0.000 0.522 275 E N -0.688 119.551 120.200 0.066 0.000 2.409 275 E HA 0.184 4.550 4.350 0.026 0.000 0.257 275 E C 0.244 176.899 176.600 0.090 0.000 1.150 275 E CA 0.133 56.537 56.400 0.007 0.000 0.942 275 E CB 0.196 29.769 29.700 -0.212 0.000 0.979 275 E HN 0.401 nan 8.360 nan 0.000 0.447 276 N N 1.023 119.790 118.700 0.112 0.000 2.740 276 N HA -0.165 4.590 4.740 0.026 0.000 0.248 276 N C -1.339 174.337 175.510 0.277 0.000 1.062 276 N CA 0.878 54.033 53.050 0.175 0.000 0.704 276 N CB -0.717 37.856 38.487 0.142 0.000 0.968 276 N HN 0.340 nan 8.380 nan 0.000 0.547 277 E N -1.397 118.914 120.200 0.186 0.000 2.263 277 E HA 0.368 4.734 4.350 0.026 0.000 0.264 277 E C -1.623 174.787 176.600 -0.316 0.000 0.923 277 E CA -1.793 54.670 56.400 0.106 0.000 0.802 277 E CB 0.919 30.629 29.700 0.017 0.000 1.228 277 E HN -0.095 nan 8.360 nan 0.000 0.417 278 P HA -0.088 nan 4.420 nan 0.000 0.218 278 P C 1.220 177.846 177.300 -1.122 0.000 1.149 278 P CA 1.347 63.847 63.100 -1.000 0.000 0.817 278 P CB 0.204 31.204 31.700 -1.166 0.000 0.785 279 G N -0.464 107.166 108.800 -1.951 0.000 2.471 279 G HA2 -0.144 3.832 3.960 0.026 0.000 0.219 279 G HA3 -0.144 3.832 3.960 0.026 0.000 0.219 279 G C 1.549 176.064 174.900 -0.642 0.000 1.125 279 G CA 0.761 44.959 45.100 -1.505 0.000 0.775 279 G HN 0.396 nan 8.290 nan 0.000 0.548 280 G N -0.387 108.124 108.800 -0.482 0.000 2.939 280 G HA2 0.260 4.235 3.960 0.026 0.000 0.210 280 G HA3 0.260 4.235 3.960 0.026 0.000 0.210 280 G C 0.266 175.011 174.900 -0.258 0.000 1.160 280 G CA -0.045 44.876 45.100 -0.299 0.000 0.770 280 G HN 0.234 nan 8.290 nan 0.000 0.543 281 V N 3.953 123.735 119.914 -0.220 0.000 2.405 281 V HA 0.202 4.337 4.120 0.026 0.000 0.264 281 V C -1.640 174.353 176.094 -0.167 0.000 1.048 281 V CA -1.710 60.524 62.300 -0.109 0.000 0.966 281 V CB 1.077 32.923 31.823 0.039 0.000 1.015 281 V HN 0.125 nan 8.190 nan 0.000 0.477 282 P HA 0.149 nan 4.420 nan 0.000 0.272 282 P C 0.584 177.830 177.300 -0.090 0.000 1.230 282 P CA -0.230 62.650 63.100 -0.366 0.000 0.788 282 P CB 0.734 32.218 31.700 -0.361 0.000 0.949 283 F N 1.100 121.046 119.950 -0.007 0.000 2.161 283 F HA -0.074 4.469 4.527 0.027 0.000 0.300 283 F C 2.655 178.519 175.800 0.106 0.000 1.089 283 F CA 1.863 59.902 58.000 0.066 0.000 1.282 283 F CB -2.084 36.901 39.000 -0.025 0.000 1.010 283 F HN 0.400 nan 8.300 nan 0.000 0.485 284 G N -1.232 107.712 108.800 0.240 0.000 2.422 284 G HA2 -0.281 3.695 3.960 0.026 0.000 0.218 284 G HA3 -0.281 3.695 3.960 0.026 0.000 0.218 284 G C 1.553 176.751 174.900 0.496 0.000 1.146 284 G CA 0.689 45.986 45.100 0.327 0.000 0.769 284 G HN 0.261 nan 8.290 nan 0.000 0.547 285 Y N 0.060 120.525 120.300 0.275 0.000 2.200 285 Y HA 0.056 4.622 4.550 0.026 0.000 0.290 285 Y C 2.686 178.616 175.900 0.051 0.000 1.137 285 Y CA -0.019 58.165 58.100 0.139 0.000 1.163 285 Y CB -0.611 37.907 38.460 0.097 0.000 0.988 285 Y HN 0.061 nan 8.280 nan 0.000 0.518 286 L N -0.348 121.033 121.223 0.263 0.000 2.046 286 L HA -0.198 4.158 4.340 0.026 0.000 0.208 286 L C 2.261 179.185 176.870 0.089 0.000 1.077 286 L CA 2.041 56.952 54.840 0.120 0.000 0.747 286 L CB -1.155 41.011 42.059 0.180 0.000 0.896 286 L HN 0.250 nan 8.230 nan 0.000 0.432 287 A N -0.612 122.301 122.820 0.156 0.000 1.933 287 A HA -0.215 4.120 4.320 0.026 0.000 0.218 287 A C 1.843 179.488 177.584 0.102 0.000 1.175 287 A CA 1.810 53.925 52.037 0.130 0.000 0.628 287 A CB -0.419 18.675 19.000 0.157 0.000 0.814 287 A HN 0.480 nan 8.150 nan 0.000 0.444 288 D N -0.436 120.020 120.400 0.093 0.000 2.249 288 D HA 0.033 4.688 4.640 0.026 0.000 0.205 288 D C 1.829 178.107 176.300 -0.038 0.000 0.962 288 D CA 0.521 54.555 54.000 0.055 0.000 0.860 288 D CB -0.174 40.650 40.800 0.039 0.000 0.955 288 D HN 0.503 nan 8.370 nan 0.000 0.505 289 I N 0.635 121.098 120.570 -0.178 0.000 2.179 289 I HA -0.184 4.002 4.170 0.026 0.000 0.242 289 I C 1.407 177.346 176.117 -0.297 0.000 1.088 289 I CA 0.290 61.266 61.300 -0.539 0.000 1.357 289 I CB -0.020 37.499 38.000 -0.803 0.000 1.051 289 I HN 0.031 nan 8.210 nan 0.000 0.409 290 C N 2.758 122.028 119.300 -0.051 0.000 2.596 290 C HA -0.030 4.446 4.460 0.026 0.000 0.414 290 C C 1.537 176.607 174.990 0.133 0.000 1.396 290 C CA -0.130 58.963 59.018 0.125 0.000 1.698 290 C CB -0.062 27.743 27.740 0.108 0.000 2.572 290 C HN 0.408 nan 8.230 nan 0.000 0.604 291 Q N 3.254 123.169 119.800 0.191 0.000 2.220 291 Q HA 0.035 4.390 4.340 0.026 0.000 0.205 291 Q C 1.970 178.039 176.000 0.115 0.000 0.865 291 Q CA 0.237 56.130 55.803 0.150 0.000 0.960 291 Q CB 0.339 29.174 28.738 0.162 0.000 1.097 291 Q HN 0.926 nan 8.270 nan 0.000 0.493 292 S N 1.174 116.942 115.700 0.114 0.000 2.400 292 S HA -0.162 4.323 4.470 0.026 0.000 0.232 292 S C 2.038 176.709 174.600 0.119 0.000 1.025 292 S CA 1.706 59.961 58.200 0.093 0.000 0.993 292 S CB 0.121 63.368 63.200 0.078 0.000 0.808 292 S HN 0.593 nan 8.310 nan 0.000 0.478 293 S N 2.293 118.081 115.700 0.146 0.000 2.402 293 S HA -0.214 4.272 4.470 0.026 0.000 0.233 293 S C 1.812 176.555 174.600 0.239 0.000 1.030 293 S CA 1.307 59.619 58.200 0.188 0.000 1.003 293 S CB -0.686 62.630 63.200 0.193 0.000 0.813 293 S HN 0.854 nan 8.310 nan 0.000 0.477 294 R N 1.060 121.672 120.500 0.187 0.000 2.300 294 R HA 0.248 4.604 4.340 0.026 0.000 0.199 294 R C 1.669 178.100 176.300 0.219 0.000 0.920 294 R CA 0.807 56.998 56.100 0.152 0.000 1.046 294 R CB -0.250 29.960 30.300 -0.150 0.000 0.984 294 R HN 0.529 nan 8.270 nan 0.000 0.493 295 V N -3.611 116.419 119.914 0.194 0.000 3.572 295 V HA 0.308 4.443 4.120 0.026 0.000 0.260 295 V C 0.439 176.549 176.094 0.027 0.000 1.324 295 V CA -0.157 62.227 62.300 0.139 0.000 1.068 295 V CB 0.247 32.097 31.823 0.045 0.000 0.837 295 V HN 0.163 nan 8.190 nan 0.000 0.450 296 N N 0.921 119.642 118.700 0.035 0.000 2.467 296 N HA 0.241 4.996 4.740 0.026 0.000 0.278 296 N C 0.202 175.661 175.510 -0.085 0.000 1.306 296 N CA -0.081 52.922 53.050 -0.078 0.000 0.905 296 N CB 0.446 38.929 38.487 -0.006 0.000 1.236 296 N HN 0.838 nan 8.380 nan 0.000 0.509 297 Y N -0.727 119.596 120.300 0.038 0.000 2.506 297 Y HA 0.410 4.976 4.550 0.026 0.000 0.333 297 Y C 0.916 176.832 175.900 0.027 0.000 1.177 297 Y CA -0.247 57.878 58.100 0.042 0.000 1.292 297 Y CB 0.169 38.662 38.460 0.054 0.000 1.124 297 Y HN -0.189 nan 8.280 nan 0.000 0.507 298 E N 0.013 120.089 120.200 -0.207 0.000 2.572 298 E HA 0.059 4.425 4.350 0.026 0.000 0.220 298 E C -0.625 175.934 176.600 -0.068 0.000 0.945 298 E CA 0.247 56.574 56.400 -0.121 0.000 1.070 298 E CB 0.495 30.077 29.700 -0.197 0.000 1.090 298 E HN 0.394 nan 8.360 nan 0.000 0.506 299 D N 0.962 121.329 120.400 -0.056 0.000 2.408 299 D HA 0.157 4.813 4.640 0.026 0.000 0.261 299 D C -1.907 174.382 176.300 -0.019 0.000 1.190 299 D CA -2.028 51.964 54.000 -0.013 0.000 0.910 299 D CB 1.724 42.543 40.800 0.031 0.000 1.097 299 D HN -0.172 nan 8.370 nan 0.000 0.522 300 P HA -0.101 nan 4.420 nan 0.000 0.221 300 P C 1.559 178.838 177.300 -0.036 0.000 1.150 300 P CA 0.327 63.373 63.100 -0.092 0.000 0.800 300 P CB 0.781 32.310 31.700 -0.286 0.000 0.787 301 V N 0.903 120.738 119.914 -0.132 0.000 2.307 301 V HA -0.187 3.949 4.120 0.026 0.000 0.245 301 V C 2.943 178.996 176.094 -0.069 0.000 1.045 301 V CA 1.961 64.191 62.300 -0.117 0.000 1.024 301 V CB -1.156 30.289 31.823 -0.632 0.000 0.651 301 V HN 0.063 nan 8.190 nan 0.000 0.449 302 R N 0.690 121.174 120.500 -0.027 0.000 2.091 302 R HA -0.137 4.219 4.340 0.026 0.000 0.238 302 R C 2.000 178.330 176.300 0.050 0.000 1.136 302 R CA 2.061 58.186 56.100 0.042 0.000 0.959 302 R CB -1.119 29.227 30.300 0.077 0.000 0.856 302 R HN 0.333 nan 8.270 nan 0.000 0.437 303 V N 0.136 120.087 119.914 0.062 0.000 2.295 303 V HA -0.235 3.901 4.120 0.026 0.000 0.246 303 V C 2.227 178.379 176.094 0.097 0.000 1.049 303 V CA 2.272 64.623 62.300 0.086 0.000 1.024 303 V CB -0.659 31.228 31.823 0.108 0.000 0.648 303 V HN 0.398 nan 8.190 nan 0.000 0.447 304 S N -0.036 115.736 115.700 0.120 0.000 2.382 304 S HA -0.049 4.437 4.470 0.026 0.000 0.228 304 S C 1.841 176.486 174.600 0.075 0.000 1.027 304 S CA 1.360 59.630 58.200 0.118 0.000 0.991 304 S CB -0.281 63.023 63.200 0.173 0.000 0.823 304 S HN 0.460 nan 8.310 nan 0.000 0.469 305 L N 0.972 122.234 121.223 0.064 0.000 2.341 305 L HA -0.006 4.350 4.340 0.026 0.000 0.214 305 L C 1.795 178.699 176.870 0.057 0.000 1.115 305 L CA 0.710 55.584 54.840 0.057 0.000 0.820 305 L CB -0.527 41.559 42.059 0.045 0.000 0.944 305 L HN 0.174 nan 8.230 nan 0.000 0.452 306 D N 0.070 120.497 120.400 0.046 0.000 2.144 306 D HA -0.128 4.528 4.640 0.026 0.000 0.200 306 D C 2.315 178.632 176.300 0.029 0.000 0.978 306 D CA 0.983 54.996 54.000 0.021 0.000 0.833 306 D CB 0.106 40.920 40.800 0.023 0.000 0.961 306 D HN 0.068 nan 8.370 nan 0.000 0.470 307 V N 0.526 120.473 119.914 0.055 0.000 2.427 307 V HA -0.180 3.955 4.120 0.026 0.000 0.248 307 V C 2.626 178.753 176.094 0.055 0.000 1.051 307 V CA 0.868 63.205 62.300 0.060 0.000 1.048 307 V CB -0.313 31.555 31.823 0.075 0.000 0.666 307 V HN 0.054 nan 8.190 nan 0.000 0.456 308 V N 0.427 120.376 119.914 0.057 0.000 2.343 308 V HA -0.270 3.866 4.120 0.026 0.000 0.247 308 V C 2.708 178.870 176.094 0.113 0.000 1.051 308 V CA 2.052 64.393 62.300 0.068 0.000 1.036 308 V CB -1.126 30.738 31.823 0.069 0.000 0.654 308 V HN 0.563 nan 8.190 nan 0.000 0.451 309 A N -0.168 122.718 122.820 0.109 0.000 1.902 309 A HA -0.226 4.110 4.320 0.026 0.000 0.217 309 A C 2.410 180.056 177.584 0.103 0.000 1.181 309 A CA 2.506 54.614 52.037 0.119 0.000 0.623 309 A CB -1.033 17.960 19.000 -0.013 0.000 0.818 309 A HN 0.506 nan 8.150 nan 0.000 0.443 310 T N -0.263 114.312 114.554 0.036 0.000 2.684 310 T HA -0.085 4.281 4.350 0.026 0.000 0.267 310 T C 1.925 176.619 174.700 -0.010 0.000 1.036 310 T CA 1.676 63.797 62.100 0.035 0.000 1.148 310 T CB -0.643 68.237 68.868 0.019 0.000 0.863 310 T HN 0.581 nan 8.240 nan 0.000 0.436 311 G N 0.669 109.461 108.800 -0.014 0.000 2.408 311 G HA2 0.129 4.105 3.960 0.026 0.000 0.215 311 G HA3 0.129 4.105 3.960 0.026 0.000 0.215 311 G C 1.844 176.785 174.900 0.067 0.000 1.156 311 G CA 0.738 45.789 45.100 -0.082 0.000 0.793 311 G HN 0.566 nan 8.290 nan 0.000 0.535 312 A N 0.662 123.568 122.820 0.144 0.000 1.908 312 A HA -0.024 4.312 4.320 0.026 0.000 0.218 312 A C 2.311 180.007 177.584 0.186 0.000 1.181 312 A CA 2.047 54.203 52.037 0.199 0.000 0.627 312 A CB -0.407 18.757 19.000 0.273 0.000 0.818 312 A HN 0.337 nan 8.150 nan 0.000 0.445 313 M N -0.753 118.932 119.600 0.141 0.000 2.077 313 M HA -0.098 4.398 4.480 0.026 0.000 0.261 313 M C 2.151 178.418 176.300 -0.055 0.000 1.070 313 M CA 1.958 57.265 55.300 0.012 0.000 1.125 313 M CB -0.858 31.617 32.600 -0.208 0.000 1.339 313 M HN 0.395 nan 8.290 nan 0.000 0.409 314 L N 0.147 121.301 121.223 -0.117 0.000 1.994 314 L HA -0.207 4.149 4.340 0.026 0.000 0.208 314 L C 2.094 178.888 176.870 -0.125 0.000 1.071 314 L CA 2.020 56.718 54.840 -0.237 0.000 0.745 314 L CB -1.323 40.490 42.059 -0.409 0.000 0.892 314 L HN 0.283 nan 8.230 nan 0.000 0.431 315 Y N -0.340 119.969 120.300 0.014 0.000 2.263 315 Y HA -0.108 4.457 4.550 0.026 0.000 0.292 315 Y C 2.439 178.447 175.900 0.179 0.000 1.130 315 Y CA 1.203 59.371 58.100 0.113 0.000 1.179 315 Y CB -0.713 37.817 38.460 0.116 0.000 0.998 315 Y HN 0.284 nan 8.280 nan 0.000 0.532 316 D N -1.068 119.500 120.400 0.280 0.000 2.197 316 D HA -0.056 4.600 4.640 0.026 0.000 0.212 316 D C 2.032 178.482 176.300 0.251 0.000 0.963 316 D CA 0.986 55.132 54.000 0.243 0.000 0.864 316 D CB -0.168 40.746 40.800 0.190 0.000 1.009 316 D HN 0.341 nan 8.370 nan 0.000 0.479 317 Q N -0.148 119.732 119.800 0.132 0.000 2.062 317 Q HA 0.092 4.448 4.340 0.026 0.000 0.196 317 Q C 2.241 178.133 176.000 -0.180 0.000 0.967 317 Q CA 0.731 56.564 55.803 0.049 0.000 0.832 317 Q CB 0.426 29.179 28.738 0.026 0.000 0.899 317 Q HN 0.276 nan 8.270 nan 0.000 0.442 318 I N -0.611 119.771 120.570 -0.314 0.000 2.429 318 I HA -0.140 4.046 4.170 0.026 0.000 0.247 318 I C 2.165 178.203 176.117 -0.132 0.000 1.099 318 I CA 0.547 61.508 61.300 -0.566 0.000 1.422 318 I CB -0.276 37.386 38.000 -0.564 0.000 1.112 318 I HN 0.403 nan 8.210 nan 0.000 0.430 319 W N 2.032 123.195 121.300 -0.229 0.000 2.423 319 W HA -0.131 4.544 4.660 0.026 0.000 0.321 319 W C 2.138 178.668 176.519 0.019 0.000 1.180 319 W CA 1.105 58.354 57.345 -0.160 0.000 1.322 319 W CB -0.276 29.078 29.460 -0.178 0.000 1.174 319 W HN -0.017 nan 8.180 nan 0.000 0.470 320 L N 0.873 122.051 121.223 -0.074 0.000 2.141 320 L HA -0.051 4.305 4.340 0.026 0.000 0.209 320 L C 2.636 179.562 176.870 0.094 0.000 1.094 320 L CA 1.449 56.240 54.840 -0.081 0.000 0.763 320 L CB -1.277 40.865 42.059 0.139 0.000 0.908 320 L HN 0.162 nan 8.230 nan 0.000 0.437 321 G N -2.224 106.633 108.800 0.094 0.000 2.880 321 G HA2 -0.052 3.923 3.960 0.026 0.000 0.209 321 G HA3 -0.052 3.923 3.960 0.026 0.000 0.209 321 G C 1.460 176.246 174.900 -0.189 0.000 1.157 321 G CA 0.827 45.788 45.100 -0.231 0.000 0.779 321 G HN 0.303 nan 8.290 nan 0.000 0.539 322 S N -1.904 113.728 115.700 -0.113 0.000 3.792 322 S HA 0.133 4.619 4.470 0.026 0.000 0.229 322 S C 1.669 176.221 174.600 -0.080 0.000 1.118 322 S CA -0.179 57.989 58.200 -0.053 0.000 0.877 322 S CB -0.481 62.698 63.200 -0.036 0.000 1.077 322 S HN 0.165 nan 8.310 nan 0.000 0.546 323 Y N 1.589 121.760 120.300 -0.215 0.000 2.151 323 Y HA -0.031 4.535 4.550 0.026 0.000 0.284 323 Y C 2.243 177.920 175.900 -0.372 0.000 1.166 323 Y CA 1.676 59.632 58.100 -0.240 0.000 1.163 323 Y CB 0.004 38.325 38.460 -0.232 0.000 0.974 323 Y HN 0.289 nan 8.280 nan 0.000 0.511 324 M N -1.796 117.600 119.600 -0.341 0.000 2.371 324 M HA 0.147 4.642 4.480 0.026 0.000 0.246 324 M C 1.071 177.269 176.300 -0.171 0.000 1.103 324 M CA 0.634 55.720 55.300 -0.357 0.000 1.010 324 M CB -0.247 32.000 32.600 -0.589 0.000 1.457 324 M HN 0.341 nan 8.290 nan 0.000 0.486 325 S N -1.125 114.491 115.700 -0.140 0.000 5.292 325 S HA 0.706 5.192 4.470 0.026 0.000 0.140 325 S C 0.685 175.216 174.600 -0.115 0.000 1.134 325 S CA 0.336 58.471 58.200 -0.108 0.000 1.221 325 S CB 0.858 63.997 63.200 -0.102 0.000 2.080 325 S HN 0.485 nan 8.310 nan 0.000 0.736 326 G N -0.189 108.509 108.800 -0.170 0.000 2.462 326 G HA2 0.469 4.444 3.960 0.026 0.000 0.685 326 G HA3 0.469 4.444 3.960 0.026 0.000 0.685 326 G C 0.550 175.390 174.900 -0.101 0.000 1.295 326 G CA 0.266 45.309 45.100 -0.095 0.000 0.941 326 G HN 2.468 nan 8.290 nan 0.000 0.554 327 G N -2.139 106.638 108.800 -0.038 0.000 2.475 327 G HA2 0.103 4.078 3.960 0.026 0.000 0.223 327 G HA3 0.103 4.078 3.960 0.026 0.000 0.223 327 G C 1.174 176.080 174.900 0.010 0.000 1.201 327 G CA 1.084 46.165 45.100 -0.032 0.000 0.962 327 G HN 1.985 nan 8.290 nan 0.000 0.586 328 V N 2.087 122.012 119.914 0.018 0.000 2.332 328 V HA 0.248 4.383 4.120 0.026 0.000 0.248 328 V C 2.659 178.839 176.094 0.144 0.000 1.055 328 V CA 3.407 65.767 62.300 0.100 0.000 1.038 328 V CB -1.577 30.295 31.823 0.082 0.000 0.651 328 V HN 2.780 nan 8.190 nan 0.000 0.450 329 G N -0.450 108.297 108.800 -0.089 0.000 2.553 329 G HA2 -0.242 3.734 3.960 0.026 0.000 0.242 329 G HA3 -0.242 3.734 3.960 0.026 0.000 0.242 329 G C -0.347 174.434 174.900 -0.199 0.000 1.277 329 G CA 0.109 44.980 45.100 -0.382 0.000 0.910 329 G HN 0.274 nan 8.290 nan 0.000 0.576 330 F N 1.458 121.458 119.950 0.083 0.000 2.818 330 F HA 0.402 4.945 4.527 0.027 0.000 0.369 330 F C 2.024 177.858 175.800 0.057 0.000 1.327 330 F CA 0.029 58.117 58.000 0.146 0.000 1.211 330 F CB 0.144 39.284 39.000 0.233 0.000 1.036 330 F HN 0.414 nan 8.300 nan 0.000 0.510 331 T N -0.742 113.871 114.554 0.099 0.000 2.652 331 T HA -0.243 4.123 4.350 0.026 0.000 0.267 331 T C 1.893 176.566 174.700 -0.045 0.000 1.039 331 T CA 1.853 63.952 62.100 -0.002 0.000 1.153 331 T CB -0.044 68.807 68.868 -0.029 0.000 0.863 331 T HN 0.382 nan 8.240 nan 0.000 0.428 332 Q N -0.800 118.954 119.800 -0.078 0.000 2.331 332 Q HA 0.034 4.390 4.340 0.026 0.000 0.203 332 Q C 1.905 177.792 176.000 -0.190 0.000 0.944 332 Q CA 0.578 56.253 55.803 -0.213 0.000 0.892 332 Q CB -0.132 28.499 28.738 -0.179 0.000 0.983 332 Q HN 0.536 nan 8.270 nan 0.000 0.482 333 Y N 0.348 120.596 120.300 -0.087 0.000 2.207 333 Y HA -0.242 4.324 4.550 0.026 0.000 0.287 333 Y C 2.250 178.099 175.900 -0.085 0.000 1.156 333 Y CA 1.204 59.246 58.100 -0.096 0.000 1.182 333 Y CB -0.423 37.983 38.460 -0.090 0.000 0.979 333 Y HN 0.161 nan 8.280 nan 0.000 0.521 334 A N -0.779 122.099 122.820 0.096 0.000 1.911 334 A HA -0.080 4.256 4.320 0.026 0.000 0.212 334 A C 2.305 179.752 177.584 -0.228 0.000 1.189 334 A CA 1.527 53.600 52.037 0.060 0.000 0.639 334 A CB -1.194 17.916 19.000 0.183 0.000 0.839 334 A HN 0.440 nan 8.150 nan 0.000 0.449 335 T N -1.626 112.617 114.554 -0.519 0.000 2.849 335 T HA -0.020 4.346 4.350 0.026 0.000 0.270 335 T C 1.843 176.118 174.700 -0.708 0.000 1.066 335 T CA 1.558 62.998 62.100 -1.099 0.000 1.130 335 T CB -0.596 67.716 68.868 -0.927 0.000 0.864 335 T HN 0.580 nan 8.240 nan 0.000 0.481 336 A N 1.727 124.316 122.820 -0.384 0.000 1.986 336 A HA 0.214 4.550 4.320 0.026 0.000 0.220 336 A C 2.653 180.151 177.584 -0.143 0.000 1.171 336 A CA 1.848 53.757 52.037 -0.212 0.000 0.640 336 A CB -1.162 17.762 19.000 -0.127 0.000 0.811 336 A HN 0.848 nan 8.150 nan 0.000 0.451 337 A N -1.812 120.939 122.820 -0.115 0.000 2.195 337 A HA 0.335 4.671 4.320 0.026 0.000 0.210 337 A C 1.235 178.895 177.584 0.126 0.000 1.165 337 A CA 0.964 53.018 52.037 0.029 0.000 0.806 337 A CB -0.237 18.828 19.000 0.110 0.000 0.847 337 A HN 1.122 nan 8.150 nan 0.000 0.482 338 Y N -1.483 118.834 120.300 0.029 0.000 2.779 338 Y HA 0.425 4.990 4.550 0.026 0.000 0.251 338 Y C 0.089 176.012 175.900 0.037 0.000 1.145 338 Y CA -0.422 57.711 58.100 0.054 0.000 1.201 338 Y CB -0.671 37.866 38.460 0.128 0.000 1.281 338 Y HN 0.073 nan 8.280 nan 0.000 0.563 339 T N -3.313 111.207 114.554 -0.057 0.000 2.916 339 T HA 0.481 4.847 4.350 0.026 0.000 0.292 339 T C -0.254 174.457 174.700 0.018 0.000 1.055 339 T CA -0.163 61.928 62.100 -0.016 0.000 1.009 339 T CB 1.818 70.627 68.868 -0.098 0.000 1.118 339 T HN 0.132 nan 8.240 nan 0.000 0.497 340 D N 0.558 120.982 120.400 0.040 0.000 3.079 340 D HA -0.173 4.483 4.640 0.026 0.000 0.214 340 D C 0.325 176.674 176.300 0.082 0.000 1.145 340 D CA 1.309 55.346 54.000 0.061 0.000 0.958 340 D CB -1.512 39.341 40.800 0.089 0.000 1.117 340 D HN 0.808 nan 8.370 nan 0.000 0.416 341 N N -1.289 117.450 118.700 0.065 0.000 2.714 341 N HA -0.239 4.517 4.740 0.026 0.000 0.250 341 N C 1.133 176.700 175.510 0.095 0.000 1.117 341 N CA 1.207 54.312 53.050 0.093 0.000 0.719 341 N CB -1.459 37.091 38.487 0.105 0.000 1.081 341 N HN 0.521 nan 8.380 nan 0.000 0.557 342 I N -0.506 120.048 120.570 -0.026 0.000 2.235 342 I HA -0.175 4.010 4.170 0.026 0.000 0.241 342 I C 2.290 178.107 176.117 -0.499 0.000 1.085 342 I CA 0.607 61.743 61.300 -0.274 0.000 1.378 342 I CB -0.127 37.619 38.000 -0.423 0.000 1.076 342 I HN 0.121 nan 8.210 nan 0.000 0.415 343 L N 1.253 122.302 121.223 -0.289 0.000 2.131 343 L HA -0.223 4.133 4.340 0.026 0.000 0.210 343 L C 1.644 178.525 176.870 0.018 0.000 1.092 343 L CA 2.024 56.775 54.840 -0.149 0.000 0.759 343 L CB -0.848 41.201 42.059 -0.017 0.000 0.903 343 L HN 0.201 nan 8.230 nan 0.000 0.435 344 D N -0.667 119.773 120.400 0.066 0.000 2.097 344 D HA -0.229 4.426 4.640 0.026 0.000 0.195 344 D C 1.831 178.340 176.300 0.348 0.000 0.989 344 D CA 1.632 55.743 54.000 0.185 0.000 0.827 344 D CB -0.217 40.734 40.800 0.251 0.000 0.966 344 D HN 0.527 nan 8.370 nan 0.000 0.456 345 D N -0.993 119.599 120.400 0.320 0.000 2.104 345 D HA -0.171 4.485 4.640 0.026 0.000 0.194 345 D C 1.600 178.293 176.300 0.655 0.000 0.994 345 D CA 0.879 55.155 54.000 0.459 0.000 0.830 345 D CB -0.004 41.087 40.800 0.485 0.000 0.959 345 D HN 0.002 nan 8.370 nan 0.000 0.452 346 F N 0.572 120.754 119.950 0.387 0.000 2.134 346 F HA -0.076 4.469 4.527 0.029 0.000 0.299 346 F C 2.708 178.686 175.800 0.296 0.000 1.097 346 F CA 1.095 59.323 58.000 0.380 0.000 1.264 346 F CB -1.329 37.828 39.000 0.262 0.000 1.001 346 F HN 0.038 nan 8.300 nan 0.000 0.479 347 T N -1.399 113.395 114.554 0.401 0.000 2.942 347 T HA -0.130 4.236 4.350 0.026 0.000 0.265 347 T C 1.757 176.576 174.700 0.199 0.000 1.062 347 T CA 0.760 63.005 62.100 0.242 0.000 1.139 347 T CB -0.448 68.487 68.868 0.111 0.000 0.883 347 T HN 0.092 nan 8.240 nan 0.000 0.468 348 Y N 0.517 120.965 120.300 0.248 0.000 2.293 348 Y HA 0.038 4.603 4.550 0.025 0.000 0.291 348 Y C 2.002 177.970 175.900 0.113 0.000 1.137 348 Y CA 0.115 58.311 58.100 0.160 0.000 1.202 348 Y CB -0.626 37.911 38.460 0.128 0.000 0.990 348 Y HN 0.232 nan 8.280 nan 0.000 0.537 349 F N 0.182 120.223 119.950 0.152 0.000 2.069 349 F HA -0.120 4.420 4.527 0.022 0.000 0.298 349 F C 2.361 178.163 175.800 0.005 0.000 1.113 349 F CA 1.890 59.837 58.000 -0.089 0.000 1.214 349 F CB -0.821 37.810 39.000 -0.615 0.000 0.978 349 F HN -0.031 nan 8.300 nan 0.000 0.474 350 G N 0.514 109.331 108.800 0.030 0.000 2.422 350 G HA2 -0.283 3.693 3.960 0.026 0.000 0.218 350 G HA3 -0.283 3.693 3.960 0.026 0.000 0.218 350 G C 1.805 176.780 174.900 0.126 0.000 1.146 350 G CA 0.819 45.946 45.100 0.046 0.000 0.769 350 G HN 0.327 nan 8.290 nan 0.000 0.547 351 K N 0.849 121.364 120.400 0.192 0.000 2.026 351 K HA -0.109 4.226 4.320 0.026 0.000 0.208 351 K C 2.321 178.935 176.600 0.023 0.000 1.048 351 K CA 1.670 58.041 56.287 0.141 0.000 0.929 351 K CB -0.289 32.221 32.500 0.016 0.000 0.713 351 K HN 0.422 nan 8.250 nan 0.000 0.439 352 E N -0.757 119.429 120.200 -0.024 0.000 2.106 352 E HA -0.203 4.162 4.350 0.026 0.000 0.192 352 E C 1.944 178.469 176.600 -0.125 0.000 0.984 352 E CA 1.196 57.551 56.400 -0.076 0.000 0.806 352 E CB -0.277 29.371 29.700 -0.086 0.000 0.750 352 E HN 0.337 nan 8.360 nan 0.000 0.458 353 Y N 1.157 121.248 120.300 -0.347 0.000 2.128 353 Y HA -0.268 4.291 4.550 0.015 0.000 0.284 353 Y C 2.131 177.968 175.900 -0.105 0.000 1.154 353 Y CA 1.308 59.224 58.100 -0.308 0.000 1.149 353 Y CB -0.348 37.841 38.460 -0.453 0.000 0.976 353 Y HN -0.177 nan 8.280 nan 0.000 0.505 354 V N 0.484 120.408 119.914 0.016 0.000 2.343 354 V HA -0.291 3.844 4.120 0.026 0.000 0.247 354 V C 2.327 178.427 176.094 0.010 0.000 1.051 354 V CA 2.251 64.605 62.300 0.090 0.000 1.036 354 V CB -0.676 31.283 31.823 0.225 0.000 0.654 354 V HN 0.455 nan 8.190 nan 0.000 0.451 355 E N -0.111 120.071 120.200 -0.031 0.000 2.077 355 E HA -0.252 4.114 4.350 0.026 0.000 0.193 355 E C 1.796 178.345 176.600 -0.086 0.000 0.989 355 E CA 1.578 57.950 56.400 -0.047 0.000 0.800 355 E CB -0.007 29.661 29.700 -0.053 0.000 0.746 355 E HN 0.603 nan 8.360 nan 0.000 0.452 356 D N -0.254 120.058 120.400 -0.148 0.000 2.162 356 D HA -0.096 4.560 4.640 0.026 0.000 0.203 356 D C 1.730 177.887 176.300 -0.239 0.000 0.967 356 D CA 0.879 54.776 54.000 -0.171 0.000 0.840 356 D CB -0.028 40.666 40.800 -0.175 0.000 0.972 356 D HN 0.101 nan 8.370 nan 0.000 0.482 357 K N -0.994 119.176 120.400 -0.384 0.000 2.067 357 K HA -0.052 4.284 4.320 0.026 0.000 0.203 357 K C 1.403 177.707 176.600 -0.495 0.000 1.048 357 K CA 0.811 56.767 56.287 -0.551 0.000 0.954 357 K CB 0.183 32.123 32.500 -0.932 0.000 0.737 357 K HN 0.077 nan 8.250 nan 0.000 0.444 358 Y N -0.691 119.521 120.300 -0.146 0.000 2.539 358 Y HA 0.318 4.888 4.550 0.033 0.000 0.284 358 Y C 0.664 176.527 175.900 -0.061 0.000 1.134 358 Y CA 0.399 58.450 58.100 -0.082 0.000 1.251 358 Y CB 0.853 39.279 38.460 -0.055 0.000 1.260 358 Y HN 0.231 nan 8.280 nan 0.000 0.528 359 G N 1.070 109.927 108.800 0.094 0.000 2.785 359 G HA2 -0.188 3.788 3.960 0.026 0.000 0.686 359 G HA3 -0.188 3.788 3.960 0.026 0.000 0.686 359 G C -0.807 174.129 174.900 0.061 0.000 1.155 359 G CA -0.827 44.303 45.100 0.049 0.000 0.760 359 G HN 0.182 nan 8.290 nan 0.000 0.624 360 L N 1.185 122.420 121.223 0.020 0.000 2.499 360 L HA 0.221 4.577 4.340 0.026 0.000 0.273 360 L C 1.814 178.693 176.870 0.014 0.000 1.195 360 L CA 0.471 55.319 54.840 0.014 0.000 0.882 360 L CB 0.381 42.415 42.059 -0.040 0.000 1.133 360 L HN 1.314 nan 8.230 nan 0.000 0.483 361 C N 1.535 120.845 119.300 0.016 0.000 4.392 361 C HA -0.115 4.361 4.460 0.026 0.000 0.280 361 C C 1.429 176.407 174.990 -0.019 0.000 1.381 361 C CA 0.389 59.402 59.018 -0.007 0.000 1.871 361 C CB -2.124 25.612 27.740 -0.007 0.000 1.323 361 C HN 0.893 nan 8.230 nan 0.000 0.772 362 E N -0.383 119.810 120.200 -0.013 0.000 2.526 362 E HA 0.379 4.745 4.350 0.026 0.000 0.208 362 E C 0.973 177.557 176.600 -0.026 0.000 0.997 362 E CA 0.765 57.167 56.400 0.003 0.000 0.961 362 E CB 0.454 30.182 29.700 0.047 0.000 1.030 362 E HN 0.804 nan 8.360 nan 0.000 0.483 363 A N 2.846 125.558 122.820 -0.180 0.000 2.371 363 A HA 0.404 4.740 4.320 0.026 0.000 0.257 363 A C -2.280 175.170 177.584 -0.224 0.000 1.089 363 A CA -1.110 50.661 52.037 -0.443 0.000 0.794 363 A CB -0.205 18.184 19.000 -1.017 0.000 1.029 363 A HN -0.166 nan 8.150 nan 0.000 0.488 364 P HA 0.007 nan 4.420 nan 0.000 0.264 364 P C -0.422 176.818 177.300 -0.099 0.000 1.183 364 P CA 0.198 63.247 63.100 -0.085 0.000 0.763 364 P CB 0.236 31.913 31.700 -0.037 0.000 0.807 365 N N 3.385 122.045 118.700 -0.067 0.000 2.895 365 N HA 0.057 4.813 4.740 0.026 0.000 0.277 365 N C -0.585 174.896 175.510 -0.049 0.000 1.185 365 N CA -0.145 52.874 53.050 -0.052 0.000 1.106 365 N CB -0.996 37.470 38.487 -0.035 0.000 1.422 365 N HN 0.389 nan 8.380 nan 0.000 0.521 366 N N 0.780 119.453 118.700 -0.046 0.000 3.243 366 N HA 0.167 4.923 4.740 0.026 0.000 0.280 366 N C 0.259 175.760 175.510 -0.014 0.000 1.545 366 N CA -0.714 52.305 53.050 -0.051 0.000 0.854 366 N CB 0.141 38.598 38.487 -0.049 0.000 1.612 366 N HN -0.057 nan 8.380 nan 0.000 0.577 367 M N 0.218 119.808 119.600 -0.017 0.000 2.229 367 M HA 0.071 4.566 4.480 0.026 0.000 0.264 367 M C 0.363 176.692 176.300 0.048 0.000 1.063 367 M CA 1.573 56.893 55.300 0.032 0.000 1.114 367 M CB -0.896 31.717 32.600 0.022 0.000 1.387 367 M HN 0.567 nan 8.290 nan 0.000 0.420 368 D N -0.762 119.660 120.400 0.037 0.000 2.123 368 D HA -0.155 4.501 4.640 0.026 0.000 0.196 368 D C 1.818 178.168 176.300 0.083 0.000 0.992 368 D CA 2.013 56.049 54.000 0.061 0.000 0.833 368 D CB -0.489 40.346 40.800 0.060 0.000 0.954 368 D HN 0.364 nan 8.370 nan 0.000 0.455 369 T N 0.497 115.078 114.554 0.045 0.000 2.777 369 T HA -0.071 4.295 4.350 0.026 0.000 0.266 369 T C 2.280 177.014 174.700 0.057 0.000 1.040 369 T CA 0.623 62.736 62.100 0.022 0.000 1.141 369 T CB -0.278 68.512 68.868 -0.130 0.000 0.868 369 T HN -0.034 nan 8.240 nan 0.000 0.444 370 V N 1.765 121.712 119.914 0.055 0.000 2.287 370 V HA -0.160 3.976 4.120 0.026 0.000 0.248 370 V C 2.505 178.642 176.094 0.071 0.000 1.053 370 V CA 1.612 63.955 62.300 0.072 0.000 1.027 370 V CB -0.736 31.151 31.823 0.107 0.000 0.646 370 V HN 0.440 nan 8.190 nan 0.000 0.447 371 L N 0.006 121.276 121.223 0.078 0.000 2.083 371 L HA -0.189 4.167 4.340 0.026 0.000 0.209 371 L C 2.393 179.303 176.870 0.068 0.000 1.083 371 L CA 1.923 56.803 54.840 0.067 0.000 0.752 371 L CB -0.663 41.441 42.059 0.075 0.000 0.899 371 L HN 0.439 nan 8.230 nan 0.000 0.433 372 D N -0.004 120.468 120.400 0.120 0.000 2.075 372 D HA -0.147 4.509 4.640 0.026 0.000 0.196 372 D C 2.082 178.482 176.300 0.167 0.000 0.985 372 D CA 1.525 55.633 54.000 0.180 0.000 0.834 372 D CB -0.015 40.960 40.800 0.292 0.000 0.987 372 D HN -0.008 nan 8.370 nan 0.000 0.452 373 V N 0.941 120.978 119.914 0.206 0.000 2.307 373 V HA -0.106 4.030 4.120 0.026 0.000 0.245 373 V C 2.640 178.752 176.094 0.029 0.000 1.045 373 V CA 1.793 64.209 62.300 0.193 0.000 1.024 373 V CB -1.037 30.922 31.823 0.226 0.000 0.651 373 V HN 0.356 nan 8.190 nan 0.000 0.449 374 A N -0.119 122.704 122.820 0.005 0.000 1.933 374 A HA -0.211 4.125 4.320 0.026 0.000 0.218 374 A C 2.391 179.878 177.584 -0.162 0.000 1.175 374 A CA 2.488 54.491 52.037 -0.057 0.000 0.628 374 A CB -0.925 18.053 19.000 -0.038 0.000 0.814 374 A HN 0.509 nan 8.150 nan 0.000 0.444 375 T N -0.570 113.865 114.554 -0.198 0.000 2.737 375 T HA -0.113 4.253 4.350 0.026 0.000 0.265 375 T C 1.920 176.308 174.700 -0.521 0.000 1.038 375 T CA 1.659 63.492 62.100 -0.445 0.000 1.144 375 T CB -0.213 68.464 68.868 -0.319 0.000 0.866 375 T HN 0.631 nan 8.240 nan 0.000 0.434 376 E N 0.937 120.990 120.200 -0.245 0.000 2.051 376 E HA -0.103 4.263 4.350 0.026 0.000 0.192 376 E C 2.085 178.647 176.600 -0.062 0.000 0.991 376 E CA 1.048 57.346 56.400 -0.169 0.000 0.799 376 E CB -0.519 28.902 29.700 -0.465 0.000 0.748 376 E HN 0.264 nan 8.360 nan 0.000 0.449 377 V N 0.168 120.048 119.914 -0.057 0.000 2.453 377 V HA -0.216 3.920 4.120 0.026 0.000 0.247 377 V C 2.292 178.367 176.094 -0.033 0.000 1.048 377 V CA 2.038 64.387 62.300 0.082 0.000 1.049 377 V CB -0.813 31.068 31.823 0.095 0.000 0.672 377 V HN 0.344 nan 8.190 nan 0.000 0.457 378 T N 0.469 114.931 114.554 -0.152 0.000 2.684 378 T HA -0.164 4.202 4.350 0.026 0.000 0.267 378 T C 1.718 176.340 174.700 -0.131 0.000 1.036 378 T CA 1.734 63.712 62.100 -0.204 0.000 1.148 378 T CB -0.376 68.305 68.868 -0.312 0.000 0.863 378 T HN 0.314 nan 8.240 nan 0.000 0.436 379 F N 0.320 120.190 119.950 -0.133 0.000 2.171 379 F HA 0.049 4.586 4.527 0.017 0.000 0.300 379 F C 2.157 177.825 175.800 -0.221 0.000 1.090 379 F CA -0.201 57.704 58.000 -0.157 0.000 1.293 379 F CB -1.292 37.650 39.000 -0.096 0.000 1.013 379 F HN 0.202 nan 8.300 nan 0.000 0.486 380 Y N 0.699 120.881 120.300 -0.195 0.000 2.114 380 Y HA -0.120 4.445 4.550 0.025 0.000 0.284 380 Y C 2.582 178.137 175.900 -0.575 0.000 1.143 380 Y CA 1.787 59.591 58.100 -0.493 0.000 1.135 380 Y CB -0.923 36.940 38.460 -0.995 0.000 0.980 380 Y HN 0.013 nan 8.280 nan 0.000 0.499 381 G N 0.445 108.850 108.800 -0.658 0.000 2.446 381 G HA2 -0.260 3.715 3.960 0.026 0.000 0.217 381 G HA3 -0.260 3.715 3.960 0.026 0.000 0.217 381 G C 1.678 176.133 174.900 -0.740 0.000 1.168 381 G CA 1.335 45.661 45.100 -1.290 0.000 0.771 381 G HN 0.464 nan 8.290 nan 0.000 0.551 382 L N 0.029 121.051 121.223 -0.334 0.000 2.141 382 L HA -0.001 4.355 4.340 0.026 0.000 0.209 382 L C 2.707 179.539 176.870 -0.063 0.000 1.094 382 L CA 1.181 55.965 54.840 -0.093 0.000 0.763 382 L CB -0.305 41.613 42.059 -0.235 0.000 0.908 382 L HN 0.342 nan 8.230 nan 0.000 0.437 383 E N -0.361 119.711 120.200 -0.213 0.000 2.204 383 E HA -0.214 4.151 4.350 0.026 0.000 0.194 383 E C 2.148 178.633 176.600 -0.191 0.000 0.989 383 E CA 0.658 56.944 56.400 -0.188 0.000 0.824 383 E CB 0.267 29.824 29.700 -0.238 0.000 0.756 383 E HN 0.413 nan 8.360 nan 0.000 0.477 384 Q N -0.505 119.096 119.800 -0.330 0.000 2.119 384 Q HA -0.161 4.195 4.340 0.026 0.000 0.201 384 Q C 1.794 177.777 176.000 -0.029 0.000 0.972 384 Q CA 1.196 56.916 55.803 -0.138 0.000 0.847 384 Q CB -0.507 28.103 28.738 -0.214 0.000 0.903 384 Q HN 0.478 nan 8.270 nan 0.000 0.433 385 Y N 1.364 121.679 120.300 0.024 0.000 2.293 385 Y HA -0.125 4.440 4.550 0.026 0.000 0.291 385 Y C 2.119 178.032 175.900 0.022 0.000 1.137 385 Y CA 1.028 59.153 58.100 0.041 0.000 1.202 385 Y CB -0.108 38.377 38.460 0.042 0.000 0.990 385 Y HN 0.254 nan 8.280 nan 0.000 0.537 386 E N -0.380 119.901 120.200 0.135 0.000 2.112 386 E HA -0.119 4.247 4.350 0.026 0.000 0.190 386 E C 1.860 178.441 176.600 -0.031 0.000 0.979 386 E CA 0.885 57.309 56.400 0.041 0.000 0.814 386 E CB 0.017 29.735 29.700 0.030 0.000 0.762 386 E HN 0.457 nan 8.360 nan 0.000 0.460 387 E N -0.066 120.085 120.200 -0.083 0.000 2.299 387 E HA -0.044 4.322 4.350 0.026 0.000 0.193 387 E C -0.173 176.171 176.600 -0.426 0.000 0.998 387 E CA 0.642 56.876 56.400 -0.278 0.000 0.851 387 E CB 0.305 29.773 29.700 -0.387 0.000 0.795 387 E HN 0.289 nan 8.360 nan 0.000 0.492 388 Y N 0.107 120.434 120.300 0.044 0.000 2.686 388 Y HA 0.246 4.811 4.550 0.025 0.000 0.331 388 Y C -1.812 174.124 175.900 0.060 0.000 0.996 388 Y CA -2.486 55.658 58.100 0.074 0.000 1.293 388 Y CB 1.597 40.139 38.460 0.136 0.000 1.092 388 Y HN -0.073 nan 8.280 nan 0.000 0.524 389 P HA -0.211 nan 4.420 nan 0.000 0.219 389 P C 1.383 178.728 177.300 0.076 0.000 1.146 389 P CA 1.862 65.005 63.100 0.071 0.000 0.808 389 P CB 0.432 32.133 31.700 0.002 0.000 0.779 390 A N -0.730 122.159 122.820 0.115 0.000 1.933 390 A HA -0.168 4.168 4.320 0.026 0.000 0.218 390 A C 2.091 179.843 177.584 0.280 0.000 1.175 390 A CA 1.298 53.422 52.037 0.146 0.000 0.628 390 A CB -1.571 17.607 19.000 0.297 0.000 0.814 390 A HN 0.161 nan 8.150 nan 0.000 0.444 391 L N -0.947 120.410 121.223 0.224 0.000 2.056 391 L HA -0.068 4.288 4.340 0.026 0.000 0.207 391 L C 2.190 179.222 176.870 0.270 0.000 1.078 391 L CA 1.706 56.627 54.840 0.135 0.000 0.749 391 L CB -0.479 41.517 42.059 -0.105 0.000 0.901 391 L HN 0.341 nan 8.230 nan 0.000 0.433 392 L N -0.359 121.035 121.223 0.285 0.000 2.093 392 L HA -0.169 4.187 4.340 0.026 0.000 0.208 392 L C 2.434 179.407 176.870 0.172 0.000 1.085 392 L CA 1.915 56.890 54.840 0.226 0.000 0.755 392 L CB -0.694 41.450 42.059 0.142 0.000 0.904 392 L HN 0.517 nan 8.230 nan 0.000 0.435 393 E N -1.220 119.086 120.200 0.176 0.000 2.208 393 E HA -0.230 4.136 4.350 0.026 0.000 0.193 393 E C 1.704 178.521 176.600 0.361 0.000 0.988 393 E CA 0.934 57.455 56.400 0.201 0.000 0.828 393 E CB 0.022 29.756 29.700 0.057 0.000 0.763 393 E HN 0.600 nan 8.360 nan 0.000 0.478 394 D N 0.585 121.206 120.400 0.368 0.000 2.077 394 D HA -0.136 4.520 4.640 0.026 0.000 0.196 394 D C 0.483 176.959 176.300 0.294 0.000 0.986 394 D CA 1.088 55.304 54.000 0.361 0.000 0.829 394 D CB 0.068 41.029 40.800 0.269 0.000 0.983 394 D HN 0.100 nan 8.370 nan 0.000 0.453 395 Q N 0.484 120.388 119.800 0.173 0.000 3.006 395 Q HA 0.144 4.499 4.340 0.026 0.000 0.260 395 Q C 0.291 176.234 176.000 -0.094 0.000 1.356 395 Q CA -0.394 55.397 55.803 -0.019 0.000 1.070 395 Q CB -0.051 28.719 28.738 0.054 0.000 1.507 395 Q HN 0.481 nan 8.270 nan 0.000 0.568 396 F N -1.198 118.767 119.950 0.025 0.000 2.456 396 F HA 0.193 4.736 4.527 0.026 0.000 0.298 396 F C 1.065 176.840 175.800 -0.041 0.000 1.104 396 F CA -0.421 57.574 58.000 -0.007 0.000 1.435 396 F CB -0.199 38.811 39.000 0.016 0.000 1.078 396 F HN 0.114 nan 8.300 nan 0.000 0.546 397 G N 0.329 108.930 108.800 -0.331 0.000 2.353 397 G HA2 0.405 4.381 3.960 0.026 0.000 0.284 397 G HA3 0.405 4.381 3.960 0.026 0.000 0.284 397 G C 0.999 175.819 174.900 -0.135 0.000 1.172 397 G CA -0.231 44.784 45.100 -0.142 0.000 0.854 397 G HN 0.383 nan 8.290 nan 0.000 0.485 398 G N 1.592 110.343 108.800 -0.081 0.000 2.450 398 G HA2 -0.118 3.858 3.960 0.026 0.000 0.220 398 G HA3 -0.118 3.858 3.960 0.026 0.000 0.220 398 G C 1.288 176.015 174.900 -0.287 0.000 1.130 398 G CA 1.104 46.111 45.100 -0.155 0.000 0.760 398 G HN 0.658 nan 8.290 nan 0.000 0.557 402 A N 1.719 124.468 122.820 -0.118 0.000 1.902 402 A HA 0.018 4.354 4.320 0.026 0.000 0.217 402 A C 2.231 179.658 177.584 -0.261 0.000 1.181 402 A CA 2.102 53.975 52.037 -0.273 0.000 0.623 402 A CB -0.527 18.052 19.000 -0.702 0.000 0.818 402 A HN 0.373 nan 8.150 nan 0.000 0.443 403 A N -0.692 122.020 122.820 -0.181 0.000 1.898 403 A HA 0.023 4.359 4.320 0.026 0.000 0.216 403 A C 2.246 179.828 177.584 -0.002 0.000 1.181 403 A CA 1.783 53.771 52.037 -0.082 0.000 0.620 403 A CB -0.906 18.127 19.000 0.056 0.000 0.819 403 A HN 0.378 nan 8.150 nan 0.000 0.442 404 V N -0.438 119.515 119.914 0.065 0.000 2.307 404 V HA -0.203 3.933 4.120 0.026 0.000 0.245 404 V C 2.581 178.829 176.094 0.256 0.000 1.045 404 V CA 1.933 64.325 62.300 0.154 0.000 1.024 404 V CB -0.663 31.258 31.823 0.163 0.000 0.651 404 V HN 0.365 nan 8.190 nan 0.000 0.449 405 V N 0.307 120.374 119.914 0.255 0.000 2.307 405 V HA -0.215 3.921 4.120 0.026 0.000 0.245 405 V C 2.671 178.770 176.094 0.007 0.000 1.045 405 V CA 2.008 64.423 62.300 0.191 0.000 1.024 405 V CB -1.057 30.831 31.823 0.110 0.000 0.651 405 V HN 0.550 nan 8.190 nan 0.000 0.449 406 A N -0.169 122.527 122.820 -0.206 0.000 1.969 406 A HA -0.006 4.329 4.320 0.026 0.000 0.218 406 A C 2.401 179.951 177.584 -0.057 0.000 1.169 406 A CA 1.758 53.528 52.037 -0.445 0.000 0.635 406 A CB -0.636 17.540 19.000 -1.373 0.000 0.810 406 A HN 0.543 nan 8.150 nan 0.000 0.445 407 A N 0.093 122.997 122.820 0.141 0.000 1.877 407 A HA 0.143 4.478 4.320 0.026 0.000 0.216 407 A C 2.506 180.176 177.584 0.144 0.000 1.186 407 A CA 2.083 54.305 52.037 0.308 0.000 0.620 407 A CB -1.026 18.125 19.000 0.252 0.000 0.822 407 A HN 1.024 nan 8.150 nan 0.000 0.443 408 A N -0.232 122.678 122.820 0.151 0.000 1.902 408 A HA 0.165 4.501 4.320 0.026 0.000 0.217 408 A C 2.497 180.124 177.584 0.071 0.000 1.181 408 A CA 2.118 54.245 52.037 0.150 0.000 0.623 408 A CB -0.971 18.210 19.000 0.303 0.000 0.818 408 A HN 1.043 nan 8.150 nan 0.000 0.443 409 A N -0.588 122.261 122.820 0.048 0.000 1.898 409 A HA 0.172 4.508 4.320 0.026 0.000 0.216 409 A C 2.387 179.963 177.584 -0.013 0.000 1.181 409 A CA 1.854 53.892 52.037 0.002 0.000 0.620 409 A CB -1.280 17.688 19.000 -0.053 0.000 0.819 409 A HN 0.678 nan 8.150 nan 0.000 0.442 410 G N -1.007 107.806 108.800 0.023 0.000 2.404 410 G HA2 -0.209 3.767 3.960 0.026 0.000 0.215 410 G HA3 -0.209 3.767 3.960 0.026 0.000 0.215 410 G C 1.586 176.403 174.900 -0.139 0.000 1.174 410 G CA 1.231 46.333 45.100 0.004 0.000 0.780 410 G HN 0.502 nan 8.290 nan 0.000 0.537 411 C N 0.828 119.997 119.300 -0.217 0.000 2.413 411 C HA -0.020 4.455 4.460 0.026 0.000 0.276 411 C C 3.410 177.852 174.990 -0.912 0.000 1.248 411 C CA 1.379 60.062 59.018 -0.559 0.000 1.742 411 C CB -0.817 26.608 27.740 -0.526 0.000 2.017 411 C HN 0.403 nan 8.230 nan 0.000 0.481 412 S N 0.237 115.662 115.700 -0.458 0.000 2.383 412 S HA -0.150 4.335 4.470 0.026 0.000 0.227 412 S C 1.878 176.453 174.600 -0.042 0.000 1.026 412 S CA 1.878 59.983 58.200 -0.159 0.000 0.981 412 S CB -0.511 62.734 63.200 0.075 0.000 0.818 412 S HN 0.715 nan 8.310 nan 0.000 0.472 413 T N 2.333 116.847 114.554 -0.066 0.000 2.746 413 T HA -0.016 4.349 4.350 0.026 0.000 0.267 413 T C 2.108 176.775 174.700 -0.054 0.000 1.039 413 T CA 1.213 63.298 62.100 -0.024 0.000 1.142 413 T CB -0.409 68.450 68.868 -0.015 0.000 0.866 413 T HN 0.463 nan 8.240 nan 0.000 0.444 414 A N 0.921 123.662 122.820 -0.131 0.000 1.968 414 A HA 0.065 4.401 4.320 0.026 0.000 0.217 414 A C 1.860 179.444 177.584 0.001 0.000 1.169 414 A CA 0.919 52.888 52.037 -0.113 0.000 0.638 414 A CB -0.809 18.084 19.000 -0.179 0.000 0.812 414 A HN 0.398 nan 8.150 nan 0.000 0.446 415 F N 0.356 120.289 119.950 -0.030 0.000 2.161 415 F HA -0.129 4.412 4.527 0.024 0.000 0.300 415 F C 2.722 178.499 175.800 -0.038 0.000 1.089 415 F CA 0.422 58.406 58.000 -0.026 0.000 1.282 415 F CB -1.085 37.914 39.000 -0.001 0.000 1.010 415 F HN 0.293 nan 8.300 nan 0.000 0.485 416 A N -0.300 122.602 122.820 0.137 0.000 1.874 416 A HA -0.123 4.213 4.320 0.026 0.000 0.214 416 A C 2.241 179.767 177.584 -0.096 0.000 1.189 416 A CA 2.118 54.145 52.037 -0.017 0.000 0.615 416 A CB -1.204 17.724 19.000 -0.120 0.000 0.830 416 A HN 0.395 nan 8.150 nan 0.000 0.443 417 T N -4.501 110.005 114.554 -0.079 0.000 3.054 417 T HA 0.365 4.731 4.350 0.026 0.000 0.259 417 T C 1.484 176.149 174.700 -0.058 0.000 1.092 417 T CA 1.201 63.249 62.100 -0.086 0.000 1.121 417 T CB -0.168 68.660 68.868 -0.067 0.000 0.912 417 T HN 1.722 nan 8.240 nan 0.000 0.489 418 G N 1.653 110.427 108.800 -0.044 0.000 2.160 418 G HA2 -0.245 3.731 3.960 0.026 0.000 0.251 418 G HA3 -0.245 3.731 3.960 0.026 0.000 0.251 418 G C -0.123 174.709 174.900 -0.115 0.000 1.008 418 G CA 0.201 45.260 45.100 -0.069 0.000 0.724 418 G HN 0.823 nan 8.290 nan 0.000 0.514 419 N N -0.585 118.059 118.700 -0.095 0.000 2.371 419 N HA 0.569 5.325 4.740 0.026 0.000 0.291 419 N C 1.037 176.498 175.510 -0.081 0.000 1.053 419 N CA 0.261 53.260 53.050 -0.084 0.000 0.870 419 N CB 1.577 40.048 38.487 -0.027 0.000 1.503 419 N HN 0.326 nan 8.380 nan 0.000 0.485 420 A N 2.760 125.523 122.820 -0.096 0.000 2.014 420 A HA -0.125 4.211 4.320 0.026 0.000 0.218 420 A C 1.778 179.306 177.584 -0.094 0.000 1.163 420 A CA 1.295 53.274 52.037 -0.097 0.000 0.652 420 A CB -0.120 18.836 19.000 -0.074 0.000 0.808 420 A HN 0.713 nan 8.150 nan 0.000 0.449 421 Q N -0.105 119.663 119.800 -0.054 0.000 2.083 421 Q HA -0.100 4.256 4.340 0.026 0.000 0.198 421 Q C 2.200 178.181 176.000 -0.030 0.000 0.969 421 Q CA 2.307 58.065 55.803 -0.075 0.000 0.838 421 Q CB -0.511 28.243 28.738 0.026 0.000 0.900 421 Q HN 0.765 nan 8.270 nan 0.000 0.436 422 T N -3.331 111.285 114.554 0.103 0.000 2.951 422 T HA 0.005 4.370 4.350 0.026 0.000 0.268 422 T C 1.842 176.568 174.700 0.043 0.000 1.073 422 T CA 0.840 63.033 62.100 0.156 0.000 1.134 422 T CB -0.637 68.311 68.868 0.134 0.000 0.884 422 T HN 0.322 nan 8.240 nan 0.000 0.479 423 G N 1.698 110.482 108.800 -0.027 0.000 2.418 423 G HA2 -0.120 3.856 3.960 0.026 0.000 0.217 423 G HA3 -0.120 3.856 3.960 0.026 0.000 0.217 423 G C 1.417 176.276 174.900 -0.069 0.000 1.158 423 G CA 0.920 45.981 45.100 -0.066 0.000 0.771 423 G HN 0.460 nan 8.290 nan 0.000 0.545 424 L N 0.883 122.031 121.223 -0.124 0.000 2.056 424 L HA 0.066 4.422 4.340 0.026 0.000 0.207 424 L C 2.869 179.683 176.870 -0.093 0.000 1.078 424 L CA 2.312 57.033 54.840 -0.198 0.000 0.749 424 L CB -0.718 41.176 42.059 -0.274 0.000 0.901 424 L HN 0.215 nan 8.230 nan 0.000 0.433 425 S N -0.693 115.000 115.700 -0.011 0.000 2.383 425 S HA -0.135 4.351 4.470 0.026 0.000 0.229 425 S C 1.994 176.670 174.600 0.127 0.000 1.030 425 S CA 1.227 59.505 58.200 0.130 0.000 1.002 425 S CB -0.737 62.588 63.200 0.209 0.000 0.829 425 S HN 0.680 nan 8.310 nan 0.000 0.467 426 G N 0.736 109.576 108.800 0.067 0.000 2.408 426 G HA2 -0.209 3.767 3.960 0.026 0.000 0.217 426 G HA3 -0.209 3.767 3.960 0.026 0.000 0.217 426 G C 1.319 176.221 174.900 0.003 0.000 1.150 426 G CA 0.774 45.896 45.100 0.036 0.000 0.776 426 G HN 0.662 nan 8.290 nan 0.000 0.542 427 W N 0.850 122.014 121.300 -0.226 0.000 2.335 427 W HA -0.173 4.503 4.660 0.026 0.000 0.311 427 W C 1.934 178.240 176.519 -0.354 0.000 1.213 427 W CA 1.425 58.581 57.345 -0.315 0.000 1.274 427 W CB -0.576 28.628 29.460 -0.426 0.000 1.148 427 W HN 0.331 nan 8.180 nan 0.000 0.498 428 Y N 0.590 120.940 120.300 0.084 0.000 2.242 428 Y HA -0.193 4.372 4.550 0.025 0.000 0.291 428 Y C 2.564 178.094 175.900 -0.617 0.000 1.137 428 Y CA 1.545 59.497 58.100 -0.247 0.000 1.181 428 Y CB -1.603 36.807 38.460 -0.083 0.000 0.989 428 Y HN -0.069 nan 8.280 nan 0.000 0.527 429 L N -0.683 120.466 121.223 -0.124 0.000 2.042 429 L HA -0.191 4.164 4.340 0.026 0.000 0.210 429 L C 2.561 179.351 176.870 -0.135 0.000 1.076 429 L CA 2.054 56.870 54.840 -0.040 0.000 0.749 429 L CB -1.134 40.962 42.059 0.061 0.000 0.893 429 L HN 0.189 nan 8.230 nan 0.000 0.432 430 S N -1.146 114.429 115.700 -0.207 0.000 2.370 430 S HA -0.213 4.273 4.470 0.026 0.000 0.226 430 S C 2.047 176.521 174.600 -0.210 0.000 1.033 430 S CA 1.683 59.749 58.200 -0.223 0.000 1.011 430 S CB -0.197 62.838 63.200 -0.276 0.000 0.852 430 S HN 0.463 nan 8.310 nan 0.000 0.457 431 M N 0.203 119.593 119.600 -0.350 0.000 2.117 431 M HA -0.050 4.446 4.480 0.026 0.000 0.262 431 M C 1.985 178.239 176.300 -0.077 0.000 1.065 431 M CA 1.477 56.609 55.300 -0.279 0.000 1.114 431 M CB -1.764 30.635 32.600 -0.335 0.000 1.361 431 M HN 0.418 nan 8.290 nan 0.000 0.408 432 Y N 0.593 120.904 120.300 0.019 0.000 2.181 432 Y HA -0.101 4.463 4.550 0.024 0.000 0.288 432 Y C 2.473 178.393 175.900 0.032 0.000 1.146 432 Y CA 0.825 58.945 58.100 0.033 0.000 1.164 432 Y CB -1.488 36.999 38.460 0.046 0.000 0.982 432 Y HN 0.154 nan 8.280 nan 0.000 0.515 433 L N -1.220 120.097 121.223 0.156 0.000 2.056 433 L HA -0.236 4.119 4.340 0.026 0.000 0.207 433 L C 2.471 179.412 176.870 0.117 0.000 1.078 433 L CA 1.815 56.719 54.840 0.107 0.000 0.749 433 L CB -0.809 41.238 42.059 -0.020 0.000 0.901 433 L HN 0.314 nan 8.230 nan 0.000 0.433 434 H N 0.482 119.521 119.070 -0.053 0.000 2.319 434 H HA -0.253 4.319 4.556 0.026 0.000 0.299 434 H C 2.470 177.760 175.328 -0.063 0.000 1.092 434 H CA 1.939 57.924 56.048 -0.104 0.000 1.302 434 H CB 0.226 29.906 29.762 -0.137 0.000 1.373 434 H HN 0.141 nan 8.280 nan 0.000 0.497 435 K N 0.091 120.575 120.400 0.139 0.000 2.063 435 K HA -0.178 4.158 4.320 0.026 0.000 0.208 435 K C 1.930 178.592 176.600 0.103 0.000 1.048 435 K CA 1.833 58.172 56.287 0.086 0.000 0.928 435 K CB 0.147 32.697 32.500 0.082 0.000 0.713 435 K HN 0.315 nan 8.250 nan 0.000 0.442 436 E N 0.526 120.789 120.200 0.104 0.000 2.152 436 E HA -0.181 4.185 4.350 0.026 0.000 0.192 436 E C 1.929 178.574 176.600 0.074 0.000 0.983 436 E CA 0.916 57.367 56.400 0.084 0.000 0.818 436 E CB -0.085 29.666 29.700 0.086 0.000 0.758 436 E HN 0.480 nan 8.360 nan 0.000 0.467 437 Q N 0.031 119.862 119.800 0.053 0.000 2.050 437 Q HA -0.133 4.223 4.340 0.026 0.000 0.202 437 Q C 1.168 177.212 176.000 0.073 0.000 0.980 437 Q CA 1.511 57.305 55.803 -0.014 0.000 0.840 437 Q CB -0.033 28.595 28.738 -0.182 0.000 0.898 437 Q HN 0.474 nan 8.270 nan 0.000 0.424 438 H N -1.442 117.673 119.070 0.076 0.000 2.652 438 H HA 0.228 4.801 4.556 0.028 0.000 0.274 438 H C 0.148 175.500 175.328 0.041 0.000 1.021 438 H CA 0.125 56.203 56.048 0.051 0.000 1.187 438 H CB 0.883 30.684 29.762 0.066 0.000 1.505 438 H HN 0.189 nan 8.280 nan 0.000 0.530 439 S N 0.794 116.585 115.700 0.152 0.000 3.581 439 S HA -0.219 4.267 4.470 0.026 0.000 0.354 439 S C 0.051 174.690 174.600 0.064 0.000 1.059 439 S CA 1.040 59.291 58.200 0.085 0.000 1.060 439 S CB -0.938 62.297 63.200 0.059 0.000 0.908 439 S HN 0.790 nan 8.310 nan 0.000 0.475 440 R N -1.851 118.696 120.500 0.078 0.000 2.728 440 R HA 0.793 5.149 4.340 0.026 0.000 0.274 440 R C -0.499 175.779 176.300 -0.037 0.000 1.030 440 R CA -0.991 55.121 56.100 0.020 0.000 0.876 440 R CB 0.250 30.561 30.300 0.018 0.000 1.259 440 R HN 0.188 nan 8.270 nan 0.000 0.468 441 L N -1.100 120.042 121.223 -0.135 0.000 3.944 441 L HA 0.673 5.029 4.340 0.026 0.000 0.198 441 L C 0.298 176.933 176.870 -0.392 0.000 1.162 441 L CA 1.097 55.733 54.840 -0.340 0.000 1.054 441 L CB 0.573 42.484 42.059 -0.248 0.000 1.673 441 L HN 0.886 nan 8.230 nan 0.000 0.737 442 G N -1.216 107.362 108.800 -0.370 0.000 3.122 442 G HA2 0.368 4.343 3.960 0.026 0.000 0.180 442 G HA3 0.368 4.343 3.960 0.026 0.000 0.180 442 G C -0.626 174.228 174.900 -0.077 0.000 1.279 442 G CA -0.010 44.846 45.100 -0.407 0.000 0.987 442 G HN 0.392 nan 8.290 nan 0.000 0.589 443 F N -0.967 119.011 119.950 0.047 0.000 2.408 443 F HA 0.599 5.142 4.527 0.027 0.000 0.303 443 F C 0.710 176.635 175.800 0.209 0.000 1.268 443 F CA -1.684 56.401 58.000 0.143 0.000 1.218 443 F CB -0.087 39.035 39.000 0.203 0.000 1.283 443 F HN 0.453 nan 8.300 nan 0.000 0.545 447 D N 2.633 122.992 120.400 -0.069 0.000 2.722 447 D HA 0.070 4.725 4.640 0.026 0.000 0.239 447 D C 1.500 177.801 176.300 0.002 0.000 1.249 447 D CA 0.121 54.136 54.000 0.025 0.000 0.830 447 D CB 0.253 41.147 40.800 0.157 0.000 1.025 447 D HN 0.606 nan 8.370 nan 0.000 0.486 448 L N 0.859 122.040 121.223 -0.069 0.000 1.989 448 L HA -0.270 4.086 4.340 0.026 0.000 0.211 448 L C 2.603 179.469 176.870 -0.007 0.000 1.071 448 L CA 1.881 56.699 54.840 -0.037 0.000 0.749 448 L CB -0.287 41.741 42.059 -0.053 0.000 0.890 448 L HN 0.081 nan 8.230 nan 0.000 0.431 449 Q N -1.500 118.289 119.800 -0.018 0.000 2.230 449 Q HA -0.176 4.180 4.340 0.026 0.000 0.202 449 Q C 1.249 177.331 176.000 0.137 0.000 0.963 449 Q CA 1.514 57.378 55.803 0.101 0.000 0.866 449 Q CB -0.440 28.427 28.738 0.215 0.000 0.931 449 Q HN 0.597 nan 8.270 nan 0.000 0.452 450 D N 0.600 121.120 120.400 0.201 0.000 2.277 450 D HA -0.027 4.629 4.640 0.026 0.000 0.208 450 D C 0.695 177.115 176.300 0.199 0.000 0.962 450 D CA 0.540 54.723 54.000 0.305 0.000 0.865 450 D CB 0.246 41.257 40.800 0.352 0.000 0.939 450 D HN 0.273 nan 8.370 nan 0.000 0.510 454 A N 0.991 123.684 122.820 -0.211 0.000 1.908 454 A HA 0.072 4.408 4.320 0.026 0.000 0.218 454 A C 2.503 180.117 177.584 0.050 0.000 1.181 454 A CA 2.993 55.081 52.037 0.085 0.000 0.627 454 A CB -0.752 18.423 19.000 0.291 0.000 0.818 454 A HN 0.959 nan 8.150 nan 0.000 0.445 455 S N -0.562 115.144 115.700 0.011 0.000 2.428 455 S HA -0.085 4.400 4.470 0.026 0.000 0.230 455 S C 1.546 176.151 174.600 0.008 0.000 1.014 455 S CA 1.182 59.399 58.200 0.028 0.000 0.957 455 S CB -0.419 62.785 63.200 0.005 0.000 0.784 455 S HN 0.608 nan 8.310 nan 0.000 0.499 456 N N 0.725 119.396 118.700 -0.050 0.000 2.353 456 N HA 0.150 4.906 4.740 0.026 0.000 0.185 456 N C 1.363 176.824 175.510 -0.082 0.000 1.098 456 N CA 0.262 53.289 53.050 -0.037 0.000 0.872 456 N CB 0.097 38.575 38.487 -0.014 0.000 0.970 456 N HN 0.208 nan 8.380 nan 0.000 0.467 457 V N -0.092 119.723 119.914 -0.165 0.000 2.295 457 V HA -0.149 3.987 4.120 0.026 0.000 0.246 457 V C 0.946 176.720 176.094 -0.535 0.000 1.049 457 V CA 1.532 63.590 62.300 -0.404 0.000 1.024 457 V CB -0.388 31.052 31.823 -0.639 0.000 0.648 457 V HN 0.154 nan 8.190 nan 0.000 0.447 458 F N -0.667 119.298 119.950 0.026 0.000 2.654 458 F HA 0.389 4.932 4.527 0.026 0.000 0.303 458 F C 1.259 177.064 175.800 0.007 0.000 1.099 458 F CA -0.317 57.691 58.000 0.013 0.000 1.270 458 F CB -0.116 38.894 39.000 0.018 0.000 1.024 458 F HN -0.047 nan 8.300 nan 0.000 0.548 459 S N 1.255 117.021 115.700 0.109 0.000 2.573 459 S HA 0.205 4.691 4.470 0.026 0.000 0.277 459 S C 0.914 175.547 174.600 0.056 0.000 1.346 459 S CA -0.227 58.016 58.200 0.071 0.000 1.034 459 S CB 0.430 63.650 63.200 0.034 0.000 0.879 459 S HN 0.317 nan 8.310 nan 0.000 0.528 460 I N 0.977 121.572 120.570 0.042 0.000 4.081 460 I HA 0.450 4.635 4.170 0.026 0.000 0.333 460 I C 0.614 176.738 176.117 0.012 0.000 1.413 460 I CA -0.356 60.962 61.300 0.029 0.000 1.110 460 I CB -0.074 37.945 38.000 0.032 0.000 1.082 460 I HN 0.323 nan 8.210 nan 0.000 0.402 461 R N 1.277 121.780 120.500 0.005 0.000 2.637 461 R HA 0.406 4.761 4.340 0.026 0.000 0.269 461 R C 1.544 177.831 176.300 -0.022 0.000 1.089 461 R CA 0.282 56.377 56.100 -0.010 0.000 1.177 461 R CB 0.367 30.657 30.300 -0.017 0.000 1.091 461 R HN 0.275 nan 8.270 nan 0.000 0.540 462 G N 1.373 110.155 108.800 -0.030 0.000 2.599 462 G HA2 -0.331 3.645 3.960 0.026 0.000 0.219 462 G HA3 -0.331 3.645 3.960 0.026 0.000 0.219 462 G C 0.667 175.532 174.900 -0.059 0.000 1.193 462 G CA 1.528 46.605 45.100 -0.039 0.000 0.778 462 G HN 0.794 nan 8.290 nan 0.000 0.589 463 D N -0.577 119.768 120.400 -0.092 0.000 2.463 463 D HA 0.190 4.845 4.640 0.026 0.000 0.224 463 D C 1.297 177.466 176.300 -0.218 0.000 1.174 463 D CA 0.058 53.963 54.000 -0.157 0.000 0.829 463 D CB 0.211 40.900 40.800 -0.185 0.000 0.993 463 D HN 0.512 nan 8.370 nan 0.000 0.497 464 E N -0.281 119.859 120.200 -0.100 0.000 2.354 464 E HA 0.206 4.571 4.350 0.026 0.000 0.203 464 E C 1.049 177.707 176.600 0.097 0.000 0.841 464 E CA 0.023 56.401 56.400 -0.038 0.000 1.046 464 E CB 0.449 30.126 29.700 -0.037 0.000 1.040 464 E HN 0.214 nan 8.360 nan 0.000 0.504 465 G N 1.828 110.653 108.800 0.041 0.000 2.339 465 G HA2 0.565 4.541 3.960 0.026 0.000 0.287 465 G HA3 0.565 4.541 3.960 0.026 0.000 0.287 465 G C -0.648 174.262 174.900 0.016 0.000 1.163 465 G CA -0.084 45.033 45.100 0.029 0.000 0.872 465 G HN -0.023 nan 8.290 nan 0.000 0.464 466 L N 3.101 124.303 121.223 -0.036 0.000 2.735 466 L HA 0.193 4.549 4.340 0.026 0.000 0.258 466 L C -2.616 174.162 176.870 -0.154 0.000 0.920 466 L CA -1.515 53.271 54.840 -0.089 0.000 0.958 466 L CB 3.121 45.112 42.059 -0.114 0.000 1.499 466 L HN 0.379 nan 8.230 nan 0.000 0.441 467 P HA -0.013 nan 4.420 nan 0.000 0.265 467 P C 0.544 177.713 177.300 -0.218 0.000 1.187 467 P CA -0.230 62.783 63.100 -0.145 0.000 0.766 467 P CB 0.697 32.331 31.700 -0.111 0.000 0.820 468 L N 3.950 125.050 121.223 -0.205 0.000 2.079 468 L HA -0.220 4.135 4.340 0.026 0.000 0.210 468 L C 1.776 178.553 176.870 -0.154 0.000 1.081 468 L CA 2.054 56.770 54.840 -0.207 0.000 0.752 468 L CB -1.107 40.828 42.059 -0.206 0.000 0.896 468 L HN 0.307 nan 8.230 nan 0.000 0.433 469 E N -0.762 119.318 120.200 -0.199 0.000 2.160 469 E HA -0.212 4.153 4.350 0.026 0.000 0.195 469 E C 1.957 178.175 176.600 -0.637 0.000 0.991 469 E CA 1.429 57.644 56.400 -0.308 0.000 0.810 469 E CB -0.254 29.245 29.700 -0.335 0.000 0.742 469 E HN 0.390 nan 8.360 nan 0.000 0.466 470 L N 0.173 121.020 121.223 -0.626 0.000 2.446 470 L HA 0.069 4.424 4.340 0.026 0.000 0.219 470 L C 0.802 177.428 176.870 -0.407 0.000 1.116 470 L CA 0.651 55.128 54.840 -0.604 0.000 0.844 470 L CB -0.060 41.768 42.059 -0.386 0.000 0.970 470 L HN -0.081 nan 8.230 nan 0.000 0.457 471 R N -0.715 119.558 120.500 -0.379 0.000 2.774 471 R HA 0.489 4.845 4.340 0.026 0.000 0.269 471 R C 0.279 176.067 176.300 -0.855 0.000 1.068 471 R CA 0.537 56.373 56.100 -0.439 0.000 1.180 471 R CB 0.216 30.278 30.300 -0.396 0.000 1.077 471 R HN 0.203 nan 8.270 nan 0.000 0.513 472 G N -0.169 108.052 108.800 -0.965 0.000 2.561 472 G HA2 0.216 4.191 3.960 0.026 0.000 0.310 472 G HA3 0.216 4.191 3.960 0.026 0.000 0.310 472 G C -2.568 171.919 174.900 -0.688 0.000 1.292 472 G CA -0.781 43.392 45.100 -1.545 0.000 0.811 472 G HN 0.275 nan 8.290 nan 0.000 0.482 473 P HA 0.035 nan 4.420 nan 0.000 0.234 473 P C 0.870 178.162 177.300 -0.012 0.000 1.167 473 P CA 0.965 63.971 63.100 -0.157 0.000 0.763 473 P CB 0.269 31.776 31.700 -0.322 0.000 0.835 474 N N -2.021 116.611 118.700 -0.113 0.000 2.205 474 N HA -0.029 4.727 4.740 0.026 0.000 0.201 474 N C -0.142 175.316 175.510 -0.087 0.000 1.128 474 N CA -0.448 52.559 53.050 -0.072 0.000 0.867 474 N CB -0.386 38.025 38.487 -0.127 0.000 0.996 474 N HN -0.047 nan 8.380 nan 0.000 0.503 475 Y N 1.552 121.716 120.300 -0.226 0.000 2.632 475 Y HA 0.122 4.688 4.550 0.026 0.000 0.329 475 Y C -1.606 174.126 175.900 -0.279 0.000 1.174 475 Y CA -1.483 56.426 58.100 -0.319 0.000 1.469 475 Y CB 0.853 39.004 38.460 -0.515 0.000 1.242 475 Y HN 0.138 nan 8.280 nan 0.000 0.540 476 P HA -0.227 nan 4.420 nan 0.000 0.215 476 P C 0.625 177.752 177.300 -0.287 0.000 1.157 476 P CA 2.446 65.289 63.100 -0.430 0.000 0.874 476 P CB 0.151 31.567 31.700 -0.474 0.000 0.790 477 N N -2.164 116.300 118.700 -0.392 0.000 2.289 477 N HA -0.171 4.585 4.740 0.026 0.000 0.184 477 N C 0.868 176.510 175.510 0.221 0.000 1.016 477 N CA 0.658 53.667 53.050 -0.068 0.000 0.872 477 N CB -0.282 38.217 38.487 0.020 0.000 0.973 477 N HN 0.216 nan 8.380 nan 0.000 0.433 478 Y N -0.058 120.313 120.300 0.118 0.000 2.457 478 Y HA 0.369 4.934 4.550 0.026 0.000 0.263 478 Y C 1.780 177.724 175.900 0.074 0.000 1.164 478 Y CA -1.070 57.111 58.100 0.135 0.000 1.274 478 Y CB -0.566 38.071 38.460 0.295 0.000 1.097 478 Y HN -0.002 nan 8.280 nan 0.000 0.523 479 A N -0.701 122.225 122.820 0.177 0.000 2.209 479 A HA -0.016 4.320 4.320 0.026 0.000 0.212 479 A C 1.880 179.536 177.584 0.121 0.000 1.158 479 A CA 1.181 53.303 52.037 0.142 0.000 0.742 479 A CB -0.346 18.694 19.000 0.067 0.000 0.790 479 A HN 0.406 nan 8.150 nan 0.000 0.472 480 M N -1.800 117.849 119.600 0.081 0.000 2.669 480 M HA 0.184 4.680 4.480 0.026 0.000 0.248 480 M C -0.354 175.967 176.300 0.034 0.000 1.382 480 M CA 0.262 55.589 55.300 0.045 0.000 1.158 480 M CB 0.489 33.111 32.600 0.036 0.000 1.371 480 M HN 0.244 nan 8.290 nan 0.000 0.540 481 N N 0.289 119.001 118.700 0.021 0.000 2.361 481 N HA 0.457 5.212 4.740 0.026 0.000 0.302 481 N C -0.575 174.931 175.510 -0.007 0.000 1.074 481 N CA -0.782 52.285 53.050 0.028 0.000 0.850 481 N CB 2.316 40.828 38.487 0.041 0.000 1.228 481 N HN -0.060 nan 8.380 nan 0.000 0.491 482 V N -0.288 119.536 119.914 -0.151 0.000 3.376 482 V HA 0.552 4.688 4.120 0.026 0.000 0.303 482 V C 1.315 177.409 176.094 -0.001 0.000 1.100 482 V CA -0.044 62.105 62.300 -0.252 0.000 1.126 482 V CB 0.133 31.427 31.823 -0.881 0.000 1.085 482 V HN 0.958 nan 8.190 nan 0.000 0.480 483 G N 0.933 109.708 108.800 -0.041 0.000 2.176 483 G HA2 -0.245 3.731 3.960 0.026 0.000 0.252 483 G HA3 -0.245 3.731 3.960 0.026 0.000 0.252 483 G C 0.030 174.785 174.900 -0.241 0.000 1.024 483 G CA 1.155 46.257 45.100 0.004 0.000 0.755 483 G HN 1.353 nan 8.290 nan 0.000 0.507 484 H N -2.123 116.790 119.070 -0.262 0.000 2.006 484 H HA 0.215 4.787 4.556 0.026 0.000 0.189 484 H C 2.408 177.058 175.328 -1.130 0.000 0.887 484 H CA 0.684 56.263 56.048 -0.783 0.000 0.958 484 H CB -0.298 28.971 29.762 -0.823 0.000 1.163 484 H HN 0.303 nan 8.280 nan 0.000 0.364 485 Q N 0.620 120.138 119.800 -0.470 0.000 2.050 485 Q HA -0.083 4.273 4.340 0.026 0.000 0.202 485 Q C 2.305 178.091 176.000 -0.356 0.000 0.980 485 Q CA 1.534 57.072 55.803 -0.443 0.000 0.840 485 Q CB -0.209 28.388 28.738 -0.236 0.000 0.898 485 Q HN 0.518 nan 8.270 nan 0.000 0.424 486 G N 0.602 109.402 108.800 0.001 0.000 2.422 486 G HA2 -0.255 3.721 3.960 0.026 0.000 0.218 486 G HA3 -0.255 3.721 3.960 0.026 0.000 0.218 486 G C 1.034 175.860 174.900 -0.124 0.000 1.146 486 G CA 0.786 45.951 45.100 0.108 0.000 0.769 486 G HN 0.247 nan 8.290 nan 0.000 0.547 487 E N -0.123 119.895 120.200 -0.303 0.000 2.106 487 E HA -0.039 4.326 4.350 0.026 0.000 0.192 487 E C 2.099 178.388 176.600 -0.519 0.000 0.984 487 E CA 0.640 56.832 56.400 -0.346 0.000 0.806 487 E CB -0.288 29.219 29.700 -0.321 0.000 0.750 487 E HN 0.512 nan 8.360 nan 0.000 0.458 488 Y N 0.465 120.240 120.300 -0.875 0.000 2.224 488 Y HA -0.071 4.495 4.550 0.025 0.000 0.289 488 Y C 2.283 177.728 175.900 -0.757 0.000 1.146 488 Y CA 0.649 58.113 58.100 -1.060 0.000 1.182 488 Y CB -1.085 36.360 38.460 -1.692 0.000 0.983 488 Y HN 0.059 nan 8.280 nan 0.000 0.524 489 A N 0.082 122.630 122.820 -0.452 0.000 1.902 489 A HA -0.115 4.220 4.320 0.026 0.000 0.217 489 A C 2.675 180.239 177.584 -0.033 0.000 1.181 489 A CA 1.807 53.798 52.037 -0.076 0.000 0.623 489 A CB -1.407 17.679 19.000 0.142 0.000 0.818 489 A HN 0.450 nan 8.150 nan 0.000 0.443 490 G N 0.036 108.792 108.800 -0.073 0.000 2.418 490 G HA2 -0.182 3.794 3.960 0.026 0.000 0.217 490 G HA3 -0.182 3.794 3.960 0.026 0.000 0.217 490 G C 1.502 176.364 174.900 -0.064 0.000 1.158 490 G CA 1.116 46.194 45.100 -0.037 0.000 0.771 490 G HN 0.493 nan 8.290 nan 0.000 0.545 491 I N 1.790 122.282 120.570 -0.130 0.000 2.394 491 I HA -0.188 3.998 4.170 0.026 0.000 0.251 491 I C 3.161 179.221 176.117 -0.095 0.000 1.136 491 I CA 1.352 62.564 61.300 -0.147 0.000 1.425 491 I CB -0.228 37.657 38.000 -0.191 0.000 1.079 491 I HN 0.356 nan 8.210 nan 0.000 0.425 492 S N 0.744 116.409 115.700 -0.058 0.000 2.368 492 S HA -0.305 4.181 4.470 0.026 0.000 0.225 492 S C 2.025 176.719 174.600 0.156 0.000 1.030 492 S CA 1.597 59.822 58.200 0.043 0.000 0.999 492 S CB -0.406 62.840 63.200 0.077 0.000 0.844 492 S HN 0.429 nan 8.310 nan 0.000 0.459 493 Q N 1.735 121.608 119.800 0.123 0.000 2.172 493 Q HA 0.259 4.614 4.340 0.026 0.000 0.200 493 Q C 2.123 178.224 176.000 0.169 0.000 0.964 493 Q CA 1.509 57.417 55.803 0.175 0.000 0.855 493 Q CB -0.965 27.853 28.738 0.133 0.000 0.918 493 Q HN 0.640 nan 8.270 nan 0.000 0.444 494 A N 1.749 124.617 122.820 0.081 0.000 1.873 494 A HA -0.150 4.185 4.320 0.026 0.000 0.218 494 A C -0.333 177.357 177.584 0.176 0.000 1.193 494 A CA 1.835 53.933 52.037 0.102 0.000 0.629 494 A CB -1.905 16.941 19.000 -0.257 0.000 0.826 494 A HN 0.558 nan 8.150 nan 0.000 0.447 495 P HA -0.153 nan 4.420 nan 0.000 0.219 495 P C 0.880 178.083 177.300 -0.162 0.000 1.150 495 P CA 1.392 64.433 63.100 -0.098 0.000 0.814 495 P CB -0.373 31.166 31.700 -0.268 0.000 0.787 496 H N 0.028 119.129 119.070 0.052 0.000 2.428 496 H HA 0.134 4.707 4.556 0.028 0.000 0.296 496 H C 2.104 177.459 175.328 0.045 0.000 1.062 496 H CA 1.392 57.450 56.048 0.016 0.000 1.350 496 H CB -0.642 29.112 29.762 -0.012 0.000 1.403 496 H HN 0.124 nan 8.280 nan 0.000 0.533 497 A N 1.244 124.176 122.820 0.187 0.000 1.898 497 A HA -0.023 4.313 4.320 0.026 0.000 0.216 497 A C 2.668 180.304 177.584 0.087 0.000 1.181 497 A CA 1.489 53.617 52.037 0.152 0.000 0.620 497 A CB -0.662 18.448 19.000 0.183 0.000 0.819 497 A HN 0.403 nan 8.150 nan 0.000 0.442 498 A N -0.291 122.581 122.820 0.088 0.000 1.930 498 A HA -0.109 4.227 4.320 0.026 0.000 0.217 498 A C 2.206 179.797 177.584 0.010 0.000 1.175 498 A CA 1.411 53.451 52.037 0.005 0.000 0.627 498 A CB -0.383 18.660 19.000 0.072 0.000 0.815 498 A HN 0.523 nan 8.150 nan 0.000 0.443 499 R N -1.645 118.868 120.500 0.022 0.000 2.189 499 R HA 0.122 4.478 4.340 0.026 0.000 0.218 499 R C 1.355 177.670 176.300 0.027 0.000 1.074 499 R CA 0.641 56.748 56.100 0.011 0.000 0.991 499 R CB -0.154 30.142 30.300 -0.006 0.000 0.883 499 R HN 0.719 nan 8.270 nan 0.000 0.457 500 G N 1.444 110.274 108.800 0.050 0.000 2.136 500 G HA2 -0.215 3.760 3.960 0.026 0.000 0.242 500 G HA3 -0.215 3.760 3.960 0.026 0.000 0.242 500 G C -0.590 174.336 174.900 0.044 0.000 0.989 500 G CA 0.008 45.145 45.100 0.061 0.000 0.682 500 G HN 0.254 nan 8.290 nan 0.000 0.522 501 D N -0.052 120.371 120.400 0.039 0.000 2.443 501 D HA 0.460 5.116 4.640 0.026 0.000 0.239 501 D C 1.519 177.806 176.300 -0.021 0.000 1.136 501 D CA 0.575 54.556 54.000 -0.032 0.000 0.879 501 D CB 1.107 41.879 40.800 -0.047 0.000 1.195 501 D HN 0.384 nan 8.370 nan 0.000 0.443 502 A N 2.333 125.127 122.820 -0.042 0.000 2.014 502 A HA 0.056 4.391 4.320 0.026 0.000 0.218 502 A C 0.515 178.203 177.584 0.173 0.000 1.163 502 A CA 0.987 53.073 52.037 0.082 0.000 0.652 502 A CB -0.399 18.656 19.000 0.092 0.000 0.808 502 A HN 0.549 nan 8.150 nan 0.000 0.449 503 F N -6.137 113.787 119.950 -0.044 0.000 2.685 503 F HA 0.630 5.173 4.527 0.027 0.000 0.315 503 F C 0.214 175.909 175.800 -0.176 0.000 1.126 503 F CA -0.954 57.000 58.000 -0.076 0.000 0.950 503 F CB 0.836 39.764 39.000 -0.119 0.000 1.360 503 F HN -0.279 nan 8.300 nan 0.000 0.469 504 V N -0.138 119.743 119.914 -0.055 0.000 2.788 504 V HA 0.077 4.213 4.120 0.026 0.000 0.241 504 V C 0.482 176.548 176.094 -0.048 0.000 1.083 504 V CA 1.445 63.513 62.300 -0.387 0.000 1.103 504 V CB 0.381 32.171 31.823 -0.056 0.000 0.800 504 V HN 0.865 nan 8.190 nan 0.000 0.476 505 F N -0.737 119.302 119.950 0.149 0.000 2.533 505 F HA 0.465 5.008 4.527 0.027 0.000 0.313 505 F C 0.162 176.086 175.800 0.207 0.000 0.834 505 F CA -0.057 58.059 58.000 0.192 0.000 1.061 505 F CB 0.644 39.758 39.000 0.190 0.000 0.915 505 F HN 0.081 nan 8.300 nan 0.000 0.693 506 N N 2.050 120.731 118.700 -0.031 0.000 2.519 506 N HA 0.306 5.061 4.740 0.026 0.000 0.286 506 N C -2.449 172.705 175.510 -0.594 0.000 1.079 506 N CA -1.727 51.042 53.050 -0.469 0.000 0.878 506 N CB 2.412 40.471 38.487 -0.713 0.000 1.375 506 N HN -0.079 nan 8.380 nan 0.000 0.514 507 P HA -0.047 nan 4.420 nan 0.000 0.219 507 P C 1.557 178.466 177.300 -0.653 0.000 1.150 507 P CA 0.646 63.110 63.100 -1.060 0.000 0.814 507 P CB 0.805 31.687 31.700 -1.364 0.000 0.787 508 L N -0.737 120.129 121.223 -0.594 0.000 2.056 508 L HA -0.108 4.248 4.340 0.026 0.000 0.207 508 L C 2.683 179.338 176.870 -0.359 0.000 1.078 508 L CA 1.227 55.799 54.840 -0.447 0.000 0.749 508 L CB -1.221 40.505 42.059 -0.555 0.000 0.901 508 L HN -0.160 nan 8.230 nan 0.000 0.433 509 V N 0.157 119.837 119.914 -0.390 0.000 2.343 509 V HA -0.262 3.874 4.120 0.026 0.000 0.247 509 V C 2.590 178.628 176.094 -0.092 0.000 1.051 509 V CA 1.816 63.968 62.300 -0.248 0.000 1.036 509 V CB -0.503 31.035 31.823 -0.475 0.000 0.654 509 V HN 0.375 nan 8.190 nan 0.000 0.451 510 K N 0.979 121.279 120.400 -0.166 0.000 2.032 510 K HA -0.142 4.194 4.320 0.026 0.000 0.209 510 K C 1.772 178.389 176.600 0.028 0.000 1.048 510 K CA 1.918 58.189 56.287 -0.027 0.000 0.927 510 K CB -0.639 31.837 32.500 -0.041 0.000 0.712 510 K HN 0.461 nan 8.250 nan 0.000 0.441 511 I N 0.437 120.865 120.570 -0.236 0.000 2.315 511 I HA -0.180 4.005 4.170 0.026 0.000 0.248 511 I C 2.211 178.160 176.117 -0.280 0.000 1.117 511 I CA 1.042 62.145 61.300 -0.328 0.000 1.404 511 I CB -0.370 37.020 38.000 -1.016 0.000 1.071 511 I HN 0.231 nan 8.210 nan 0.000 0.419 512 A N 0.356 123.018 122.820 -0.264 0.000 2.019 512 A HA -0.138 4.197 4.320 0.026 0.000 0.219 512 A C 1.742 179.104 177.584 -0.370 0.000 1.164 512 A CA 1.518 53.426 52.037 -0.215 0.000 0.644 512 A CB -0.683 18.213 19.000 -0.173 0.000 0.805 512 A HN 0.431 nan 8.150 nan 0.000 0.449 513 F N -0.988 118.893 119.950 -0.114 0.000 2.653 513 F HA 0.400 4.943 4.527 0.027 0.000 0.304 513 F C 1.515 177.294 175.800 -0.034 0.000 1.092 513 F CA 0.126 58.046 58.000 -0.133 0.000 1.279 513 F CB 0.368 39.167 39.000 -0.334 0.000 1.044 513 F HN 0.157 nan 8.300 nan 0.000 0.564 514 A N 0.403 123.272 122.820 0.081 0.000 3.135 514 A HA 0.223 4.558 4.320 0.026 0.000 0.253 514 A C -0.407 177.188 177.584 0.019 0.000 1.638 514 A CA 0.113 52.159 52.037 0.016 0.000 1.295 514 A CB -0.784 18.195 19.000 -0.036 0.000 1.106 514 A HN 0.119 nan 8.150 nan 0.000 0.648 515 D N -0.129 120.310 120.400 0.065 0.000 2.620 515 D HA 0.227 4.883 4.640 0.026 0.000 0.252 515 D C -0.238 176.123 176.300 0.101 0.000 1.207 515 D CA -0.406 53.641 54.000 0.078 0.000 0.884 515 D CB 1.235 42.090 40.800 0.091 0.000 1.262 515 D HN 0.158 nan 8.370 nan 0.000 0.552 516 D N 2.429 122.860 120.400 0.052 0.000 2.348 516 D HA -0.062 4.594 4.640 0.026 0.000 0.216 516 D C 0.737 177.057 176.300 0.033 0.000 0.970 516 D CA 0.545 54.568 54.000 0.038 0.000 0.889 516 D CB 0.165 40.963 40.800 -0.002 0.000 0.912 516 D HN 0.444 nan 8.370 nan 0.000 0.524 517 N N -0.424 118.291 118.700 0.024 0.000 2.336 517 N HA 0.100 4.856 4.740 0.026 0.000 0.189 517 N C 0.268 175.885 175.510 0.177 0.000 1.113 517 N CA -0.101 52.935 53.050 -0.024 0.000 0.858 517 N CB 0.500 38.761 38.487 -0.377 0.000 0.970 517 N HN 0.077 nan 8.380 nan 0.000 0.471 518 L N 0.247 121.622 121.223 0.254 0.000 2.467 518 L HA 0.017 4.373 4.340 0.026 0.000 0.270 518 L C 1.445 178.480 176.870 0.276 0.000 1.205 518 L CA -0.320 54.717 54.840 0.329 0.000 0.828 518 L CB 0.901 43.221 42.059 0.436 0.000 1.101 518 L HN -0.021 nan 8.230 nan 0.000 0.479 519 V N 1.674 121.771 119.914 0.305 0.000 2.407 519 V HA -0.158 3.978 4.120 0.026 0.000 0.245 519 V C 0.601 176.891 176.094 0.327 0.000 1.041 519 V CA 0.883 63.331 62.300 0.245 0.000 1.040 519 V CB -0.370 31.610 31.823 0.261 0.000 0.671 519 V HN 0.484 nan 8.190 nan 0.000 0.455 520 F N 1.666 121.786 119.950 0.283 0.000 2.412 520 F HA 0.374 4.916 4.527 0.026 0.000 0.348 520 F C 0.234 176.028 175.800 -0.011 0.000 1.102 520 F CA -0.997 57.093 58.000 0.151 0.000 1.196 520 F CB 0.714 39.616 39.000 -0.164 0.000 1.144 520 F HN 0.003 nan 8.300 nan 0.000 0.541 521 D N 5.604 125.712 120.400 -0.487 0.000 2.393 521 D HA 0.072 4.728 4.640 0.026 0.000 0.232 521 D C 0.387 176.524 176.300 -0.271 0.000 1.192 521 D CA 0.057 53.904 54.000 -0.254 0.000 0.882 521 D CB -0.083 40.570 40.800 -0.245 0.000 1.038 521 D HN 0.449 nan 8.370 nan 0.000 0.499 522 F N 1.004 121.077 119.950 0.206 0.000 2.748 522 F HA -0.045 4.497 4.527 0.026 0.000 0.299 522 F C 2.561 178.419 175.800 0.096 0.000 1.154 522 F CA 0.720 58.874 58.000 0.258 0.000 1.446 522 F CB -0.036 39.130 39.000 0.276 0.000 1.112 522 F HN 0.375 nan 8.300 nan 0.000 0.584 523 T N -3.412 111.233 114.554 0.151 0.000 3.067 523 T HA -0.027 4.338 4.350 0.026 0.000 0.261 523 T C 0.884 175.582 174.700 -0.003 0.000 1.110 523 T CA 0.628 62.769 62.100 0.068 0.000 1.113 523 T CB -0.188 68.699 68.868 0.031 0.000 0.917 523 T HN 0.082 nan 8.240 nan 0.000 0.499 524 N N 1.075 119.729 118.700 -0.077 0.000 2.711 524 N HA 0.228 4.984 4.740 0.026 0.000 0.263 524 N C 0.980 176.331 175.510 -0.266 0.000 1.667 524 N CA 0.011 52.978 53.050 -0.139 0.000 0.785 524 N CB 1.131 39.541 38.487 -0.129 0.000 1.231 524 N HN 0.145 nan 8.380 nan 0.000 0.503 525 V N 0.495 120.260 119.914 -0.248 0.000 2.287 525 V HA -0.169 3.967 4.120 0.026 0.000 0.248 525 V C 2.034 177.656 176.094 -0.786 0.000 1.053 525 V CA 1.392 63.438 62.300 -0.423 0.000 1.027 525 V CB -0.454 31.176 31.823 -0.322 0.000 0.646 525 V HN 0.343 nan 8.190 nan 0.000 0.447 526 R N 1.098 121.286 120.500 -0.520 0.000 2.115 526 R HA 0.059 4.414 4.340 0.026 0.000 0.226 526 R C 2.579 178.769 176.300 -0.183 0.000 1.100 526 R CA 1.251 57.128 56.100 -0.372 0.000 0.980 526 R CB -0.892 29.329 30.300 -0.132 0.000 0.875 526 R HN 0.654 nan 8.270 nan 0.000 0.445 527 G N 1.271 109.966 108.800 -0.174 0.000 2.418 527 G HA2 -0.247 3.729 3.960 0.026 0.000 0.217 527 G HA3 -0.247 3.729 3.960 0.026 0.000 0.217 527 G C 1.217 176.054 174.900 -0.104 0.000 1.158 527 G CA 0.493 45.529 45.100 -0.107 0.000 0.771 527 G HN 0.206 nan 8.290 nan 0.000 0.545 528 E N 0.368 120.424 120.200 -0.239 0.000 2.072 528 E HA -0.052 4.314 4.350 0.026 0.000 0.191 528 E C 2.305 178.951 176.600 0.076 0.000 0.985 528 E CA 0.435 56.704 56.400 -0.218 0.000 0.801 528 E CB -0.365 28.843 29.700 -0.820 0.000 0.750 528 E HN 0.400 nan 8.360 nan 0.000 0.452 529 F N 1.238 121.156 119.950 -0.053 0.000 2.126 529 F HA -0.126 4.416 4.527 0.026 0.000 0.299 529 F C 2.484 178.293 175.800 0.015 0.000 1.096 529 F CA 0.723 58.706 58.000 -0.028 0.000 1.255 529 F CB -1.442 37.498 39.000 -0.100 0.000 0.997 529 F HN -0.018 nan 8.300 nan 0.000 0.479 530 A N -0.272 122.676 122.820 0.213 0.000 1.898 530 A HA -0.219 4.117 4.320 0.026 0.000 0.216 530 A C 2.355 180.016 177.584 0.128 0.000 1.181 530 A CA 1.744 53.868 52.037 0.146 0.000 0.620 530 A CB -0.752 18.304 19.000 0.092 0.000 0.819 530 A HN 0.325 nan 8.150 nan 0.000 0.442 531 K N -0.650 119.823 120.400 0.123 0.000 2.057 531 K HA -0.124 4.211 4.320 0.026 0.000 0.207 531 K C 2.002 178.714 176.600 0.187 0.000 1.049 531 K CA 1.399 57.773 56.287 0.145 0.000 0.931 531 K CB -0.498 32.102 32.500 0.168 0.000 0.714 531 K HN 0.406 nan 8.250 nan 0.000 0.440 532 G N 0.199 109.105 108.800 0.178 0.000 2.408 532 G HA2 -0.225 3.751 3.960 0.026 0.000 0.217 532 G HA3 -0.225 3.751 3.960 0.026 0.000 0.217 532 G C 1.518 176.493 174.900 0.125 0.000 1.150 532 G CA 0.809 45.994 45.100 0.141 0.000 0.776 532 G HN 0.424 nan 8.290 nan 0.000 0.542 533 A N 0.390 123.286 122.820 0.126 0.000 1.969 533 A HA 0.190 4.525 4.320 0.026 0.000 0.218 533 A C 2.236 179.887 177.584 0.111 0.000 1.169 533 A CA 0.854 52.962 52.037 0.119 0.000 0.635 533 A CB -0.241 18.839 19.000 0.133 0.000 0.810 533 A HN 0.360 nan 8.150 nan 0.000 0.445 534 L N -2.029 119.261 121.223 0.112 0.000 2.591 534 L HA 0.126 4.482 4.340 0.026 0.000 0.228 534 L C 0.484 177.410 176.870 0.094 0.000 1.133 534 L CA 0.033 54.931 54.840 0.097 0.000 0.880 534 L CB -0.092 42.021 42.059 0.091 0.000 1.033 534 L HN 0.383 nan 8.230 nan 0.000 0.450 535 R N 0.234 120.801 120.500 0.112 0.000 3.418 535 R HA -0.180 4.176 4.340 0.026 0.000 0.274 535 R C 0.263 176.627 176.300 0.107 0.000 1.108 535 R CA 0.570 56.737 56.100 0.111 0.000 0.741 535 R CB -1.953 28.399 30.300 0.086 0.000 1.223 535 R HN 0.470 nan 8.270 nan 0.000 0.434 536 E N -0.529 119.749 120.200 0.131 0.000 2.601 536 E HA 0.097 4.463 4.350 0.026 0.000 0.219 536 E C -0.312 176.363 176.600 0.124 0.000 0.964 536 E CA -0.245 56.216 56.400 0.102 0.000 1.050 536 E CB 0.417 30.166 29.700 0.082 0.000 1.068 536 E HN 0.183 nan 8.360 nan 0.000 0.496 537 F N 2.691 122.665 119.950 0.041 0.000 2.410 537 F HA 0.187 4.730 4.527 0.026 0.000 0.348 537 F C 0.012 175.840 175.800 0.048 0.000 1.106 537 F CA -0.409 57.616 58.000 0.043 0.000 1.163 537 F CB 0.727 39.769 39.000 0.070 0.000 1.129 537 F HN -0.240 nan 8.300 nan 0.000 0.516 538 E N 8.080 128.069 120.200 -0.352 0.000 2.073 538 E HA 0.255 4.621 4.350 0.026 0.000 0.269 538 E C -2.331 174.191 176.600 -0.130 0.000 0.917 538 E CA -1.951 54.361 56.400 -0.148 0.000 0.757 538 E CB 0.870 30.474 29.700 -0.160 0.000 1.111 538 E HN 0.384 nan 8.360 nan 0.000 0.410 539 P HA 0.220 nan 4.420 nan 0.000 0.278 539 P C -0.752 176.633 177.300 0.141 0.000 1.258 539 P CA -0.457 62.824 63.100 0.302 0.000 0.811 539 P CB 1.066 32.965 31.700 0.333 0.000 1.063 540 A N -0.208 122.699 122.820 0.146 0.000 2.257 540 A HA 0.598 4.934 4.320 0.026 0.000 0.289 540 A C 1.137 178.762 177.584 0.068 0.000 1.095 540 A CA 0.119 52.207 52.037 0.084 0.000 0.836 540 A CB -0.631 18.418 19.000 0.081 0.000 1.111 540 A HN 0.866 nan 8.150 nan 0.000 0.497 541 G N -0.734 108.087 108.800 0.035 0.000 2.157 541 G HA2 -0.153 3.822 3.960 0.026 0.000 0.239 541 G HA3 -0.153 3.822 3.960 0.026 0.000 0.239 541 G C 0.008 174.920 174.900 0.020 0.000 0.982 541 G CA 0.262 45.374 45.100 0.019 0.000 0.650 541 G HN 0.722 nan 8.290 nan 0.000 0.527 542 E N -0.183 120.031 120.200 0.022 0.000 2.383 542 E HA 0.393 4.759 4.350 0.026 0.000 0.264 542 E C 1.208 177.805 176.600 -0.004 0.000 1.050 542 E CA -0.351 56.058 56.400 0.016 0.000 0.896 542 E CB 0.533 30.245 29.700 0.020 0.000 0.982 542 E HN 0.456 nan 8.360 nan 0.000 0.424 543 R N 1.143 121.641 120.500 -0.003 0.000 2.427 543 R HA 0.171 4.526 4.340 0.026 0.000 0.262 543 R C 1.522 177.810 176.300 -0.020 0.000 0.943 543 R CA 0.276 56.368 56.100 -0.012 0.000 1.081 543 R CB 0.237 30.535 30.300 -0.003 0.000 1.166 543 R HN 0.467 nan 8.270 nan 0.000 0.534 544 A N 1.120 123.929 122.820 -0.019 0.000 1.978 544 A HA -0.187 4.149 4.320 0.026 0.000 0.220 544 A C 1.922 179.487 177.584 -0.031 0.000 1.170 544 A CA 1.169 53.196 52.037 -0.018 0.000 0.636 544 A CB -0.214 18.778 19.000 -0.013 0.000 0.810 544 A HN 0.309 nan 8.150 nan 0.000 0.448 545 L N 0.120 121.307 121.223 -0.059 0.000 2.141 545 L HA 0.002 4.358 4.340 0.026 0.000 0.209 545 L C 1.723 178.554 176.870 -0.064 0.000 1.094 545 L CA 1.905 56.692 54.840 -0.088 0.000 0.763 545 L CB -0.304 41.639 42.059 -0.194 0.000 0.908 545 L HN 0.591 nan 8.230 nan 0.000 0.437 546 I N -3.107 117.435 120.570 -0.047 0.000 3.914 546 I HA 0.305 4.491 4.170 0.026 0.000 0.333 546 I C 0.055 176.172 176.117 -0.000 0.000 1.449 546 I CA -0.016 61.275 61.300 -0.014 0.000 1.135 546 I CB -0.560 37.438 38.000 -0.004 0.000 1.073 546 I HN 0.170 nan 8.210 nan 0.000 0.401 547 T N -1.963 112.589 114.554 -0.004 0.000 2.916 547 T HA 0.684 5.050 4.350 0.026 0.000 0.292 547 T C -2.627 172.075 174.700 0.003 0.000 1.064 547 T CA -1.612 60.490 62.100 0.002 0.000 1.011 547 T CB 1.371 70.239 68.868 0.001 0.000 1.152 547 T HN -0.118 nan 8.240 nan 0.000 0.510 548 P HA 0.460 nan 4.420 nan 0.000 0.270 548 P C -0.089 177.213 177.300 0.004 0.000 1.223 548 P CA -0.438 62.666 63.100 0.006 0.000 0.785 548 P CB -0.033 31.670 31.700 0.006 0.000 0.923 549 A N 0.000 122.823 122.820 0.005 0.000 2.254 549 A HA 0.000 4.336 4.320 0.026 0.000 0.244 549 A CA 0.000 52.039 52.037 0.004 0.000 0.836 549 A CB 0.000 19.003 19.000 0.005 0.000 0.831 549 A HN 0.000 nan 8.150 nan 0.000 0.486