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 3ipa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVIAVGAP LTGPNAAFGA QIQKGAEQAA KDINAAGGIN GEQIKIVLGD DATA SEQUENCE DVSDPKQGIS VANKFVADGV KFVVGHFNSG VSIPASEVYA ENGILEITPA DATA SEQUENCE ATNPVFTERG LWNTFRTCGR DDQQGGIAGK YLADHFKDAK VAIIHDKTPY DATA SEQUENCE GQGLADETKK AANAAGVTEV MYEGVNVGDK DFSALISKMK EAGVSIIYWG DATA SEQUENCE GLHTEAGLII RQAADQGLKA KLVSGDGIVS NELASIAGDA VEGTLNTFGP DATA SEQUENCE DPTLRPENKE LVEKFKAAGF NPEAYTLYSY AAMQAIAGAA KAAGSVEPEK DATA SEQUENCE VAEALKKGSF PTALGEISFD EKGDPKLPGY VMYEWKKGPD GKFTYIQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N 2.687 123.087 120.400 0.000 0.000 2.472 2 D HA 0.219 4.869 4.640 0.017 0.000 0.237 2 D C -0.427 175.877 176.300 0.007 0.000 1.141 2 D CA 0.269 54.267 54.000 -0.003 0.000 0.875 2 D CB 1.030 41.826 40.800 -0.007 0.000 1.192 2 D HN 0.332 nan 8.370 nan 0.000 0.450 3 V N 2.995 122.912 119.914 0.005 0.000 2.389 3 V HA 0.088 4.218 4.120 0.017 0.000 0.264 3 V C 0.347 176.457 176.094 0.027 0.000 1.049 3 V CA -0.658 61.663 62.300 0.035 0.000 0.932 3 V CB 1.159 32.995 31.823 0.022 0.000 1.011 3 V HN 0.217 nan 8.190 nan 0.000 0.475 4 V N 7.518 127.456 119.914 0.040 0.000 2.408 4 V HA 0.372 4.502 4.120 0.017 0.000 0.267 4 V C 0.113 176.210 176.094 0.005 0.000 1.047 4 V CA 0.027 62.327 62.300 0.001 0.000 0.937 4 V CB 0.670 32.486 31.823 -0.012 0.000 0.999 4 V HN 0.640 nan 8.190 nan 0.000 0.472 5 I N 4.338 124.879 120.570 -0.048 0.000 2.436 5 I HA 0.692 4.872 4.170 0.017 0.000 0.289 5 I C 0.285 176.276 176.117 -0.210 0.000 1.010 5 I CA -0.534 60.718 61.300 -0.080 0.000 1.098 5 I CB 1.914 39.869 38.000 -0.074 0.000 1.266 5 I HN 0.631 nan 8.210 nan 0.000 0.434 6 A N 6.122 128.714 122.820 -0.380 0.000 2.312 6 A HA 0.750 5.080 4.320 0.017 0.000 0.328 6 A C -0.560 176.769 177.584 -0.424 0.000 1.158 6 A CA -0.488 51.168 52.037 -0.635 0.000 0.821 6 A CB 1.276 19.287 19.000 -1.648 0.000 1.170 6 A HN 0.454 nan 8.150 nan 0.000 0.490 7 V N 1.982 121.739 119.914 -0.262 0.000 2.333 7 V HA 0.536 4.666 4.120 0.017 0.000 0.274 7 V C 0.821 176.925 176.094 0.016 0.000 1.028 7 V CA -0.041 62.191 62.300 -0.112 0.000 0.851 7 V CB 1.126 32.924 31.823 -0.041 0.000 1.000 7 V HN 1.063 nan 8.190 nan 0.000 0.456 8 G N 3.704 112.456 108.800 -0.081 0.000 2.347 8 G HA2 0.746 4.716 3.960 0.017 0.000 0.314 8 G HA3 0.746 4.716 3.960 0.017 0.000 0.314 8 G C -0.323 174.423 174.900 -0.257 0.000 1.126 8 G CA 0.237 45.215 45.100 -0.204 0.000 0.929 8 G HN 1.148 nan 8.290 nan 0.000 0.441 9 A N 4.085 126.935 122.820 0.050 0.000 2.601 9 A HA 0.878 5.208 4.320 0.017 0.000 0.291 9 A C -3.043 174.632 177.584 0.151 0.000 1.075 9 A CA -1.216 50.892 52.037 0.119 0.000 0.671 9 A CB 1.848 20.888 19.000 0.066 0.000 1.277 9 A HN 0.395 nan 8.150 nan 0.000 0.417 10 P HA 0.275 nan 4.420 nan 0.000 0.247 10 P C 0.367 177.709 177.300 0.070 0.000 1.756 10 P CA 0.064 63.232 63.100 0.113 0.000 1.117 10 P CB -0.050 31.722 31.700 0.121 0.000 1.869 11 L N 1.264 122.529 121.223 0.070 0.000 2.240 11 L HA 0.023 4.373 4.340 0.017 0.000 0.211 11 L C 1.555 178.453 176.870 0.047 0.000 1.106 11 L CA 1.113 55.983 54.840 0.050 0.000 0.793 11 L CB -0.536 41.554 42.059 0.051 0.000 0.927 11 L HN 0.347 nan 8.230 nan 0.000 0.446 12 T N -3.183 111.404 114.554 0.055 0.000 2.858 12 T HA 0.749 5.109 4.350 0.017 0.000 0.285 12 T C 0.133 174.872 174.700 0.064 0.000 1.052 12 T CA -0.166 61.966 62.100 0.052 0.000 1.009 12 T CB 2.301 71.196 68.868 0.044 0.000 1.241 12 T HN 0.292 nan 8.240 nan 0.000 0.542 13 G N 0.898 109.735 108.800 0.062 0.000 2.660 13 G HA2 -0.029 3.941 3.960 0.017 0.000 0.247 13 G HA3 -0.029 3.941 3.960 0.017 0.000 0.247 13 G C -2.247 172.709 174.900 0.093 0.000 1.328 13 G CA -0.269 44.874 45.100 0.072 0.000 0.884 13 G HN 0.743 nan 8.290 nan 0.000 0.531 14 P HA 0.021 nan 4.420 nan 0.000 0.219 14 P C 1.051 178.498 177.300 0.245 0.000 1.146 14 P CA 1.350 64.528 63.100 0.130 0.000 0.808 14 P CB 0.026 31.784 31.700 0.097 0.000 0.779 15 N N -1.036 117.804 118.700 0.233 0.000 2.321 15 N HA 0.189 4.939 4.740 0.017 0.000 0.242 15 N C 1.181 176.756 175.510 0.109 0.000 1.141 15 N CA 0.133 53.352 53.050 0.282 0.000 0.864 15 N CB 0.160 38.797 38.487 0.251 0.000 1.100 15 N HN 0.021 nan 8.380 nan 0.000 0.510 16 A N 1.085 123.955 122.820 0.084 0.000 1.948 16 A HA -0.150 4.180 4.320 0.017 0.000 0.220 16 A C 2.334 179.902 177.584 -0.027 0.000 1.177 16 A CA 1.960 54.016 52.037 0.031 0.000 0.636 16 A CB -0.382 18.643 19.000 0.041 0.000 0.815 16 A HN 0.336 nan 8.150 nan 0.000 0.449 17 A N -1.369 121.387 122.820 -0.108 0.000 1.933 17 A HA 0.040 4.370 4.320 0.017 0.000 0.218 17 A C 1.887 179.293 177.584 -0.297 0.000 1.175 17 A CA 1.477 53.374 52.037 -0.234 0.000 0.628 17 A CB -0.657 18.084 19.000 -0.432 0.000 0.814 17 A HN 0.474 nan 8.150 nan 0.000 0.444 18 F N 0.194 119.989 119.950 -0.258 0.000 2.259 18 F HA 0.077 4.614 4.527 0.017 0.000 0.298 18 F C 2.600 178.233 175.800 -0.279 0.000 1.088 18 F CA 0.729 58.489 58.000 -0.400 0.000 1.358 18 F CB -0.870 37.442 39.000 -1.147 0.000 1.040 18 F HN 0.267 nan 8.300 nan 0.000 0.505 19 G N -0.194 108.574 108.800 -0.054 0.000 2.440 19 G HA2 -0.224 3.746 3.960 0.017 0.000 0.218 19 G HA3 -0.224 3.746 3.960 0.017 0.000 0.218 19 G C 1.913 176.821 174.900 0.013 0.000 1.154 19 G CA 0.911 46.009 45.100 -0.004 0.000 0.767 19 G HN 0.437 nan 8.290 nan 0.000 0.552 20 A N 0.362 123.192 122.820 0.017 0.000 1.898 20 A HA -0.046 4.284 4.320 0.017 0.000 0.216 20 A C 2.328 179.916 177.584 0.006 0.000 1.181 20 A CA 1.866 53.905 52.037 0.003 0.000 0.620 20 A CB -0.440 18.626 19.000 0.109 0.000 0.819 20 A HN 0.451 nan 8.150 nan 0.000 0.442 21 Q N -0.395 119.517 119.800 0.187 0.000 2.045 21 Q HA -0.192 4.158 4.340 0.017 0.000 0.206 21 Q C 2.057 178.149 176.000 0.153 0.000 0.991 21 Q CA 1.900 57.864 55.803 0.268 0.000 0.851 21 Q CB -0.410 28.499 28.738 0.286 0.000 0.911 21 Q HN 0.746 nan 8.270 nan 0.000 0.418 22 I N 0.321 120.972 120.570 0.136 0.000 2.202 22 I HA -0.301 3.879 4.170 0.017 0.000 0.242 22 I C 2.732 178.886 176.117 0.060 0.000 1.091 22 I CA 1.227 62.600 61.300 0.122 0.000 1.368 22 I CB -0.331 37.732 38.000 0.104 0.000 1.058 22 I HN 0.312 nan 8.210 nan 0.000 0.410 23 Q N 1.198 121.003 119.800 0.009 0.000 2.020 23 Q HA -0.229 4.121 4.340 0.017 0.000 0.202 23 Q C 2.199 178.171 176.000 -0.046 0.000 0.982 23 Q CA 1.500 57.289 55.803 -0.023 0.000 0.838 23 Q CB 0.120 28.833 28.738 -0.042 0.000 0.899 23 Q HN 0.289 nan 8.270 nan 0.000 0.423 24 K N -0.267 120.040 120.400 -0.155 0.000 2.097 24 K HA -0.091 4.239 4.320 0.017 0.000 0.206 24 K C 2.045 178.742 176.600 0.163 0.000 1.049 24 K CA 1.238 57.424 56.287 -0.168 0.000 0.933 24 K CB -0.647 31.380 32.500 -0.788 0.000 0.717 24 K HN 0.411 nan 8.250 nan 0.000 0.442 25 G N 1.155 110.049 108.800 0.158 0.000 2.421 25 G HA2 -0.216 3.754 3.960 0.017 0.000 0.216 25 G HA3 -0.216 3.754 3.960 0.017 0.000 0.216 25 G C 1.710 176.796 174.900 0.309 0.000 1.171 25 G CA 1.112 46.424 45.100 0.353 0.000 0.775 25 G HN 0.376 nan 8.290 nan 0.000 0.543 26 A N 0.715 123.617 122.820 0.138 0.000 1.897 26 A HA 0.065 4.395 4.320 0.017 0.000 0.215 26 A C 2.150 179.731 177.584 -0.005 0.000 1.181 26 A CA 1.781 53.837 52.037 0.030 0.000 0.620 26 A CB -0.327 18.672 19.000 -0.001 0.000 0.821 26 A HN 0.437 nan 8.150 nan 0.000 0.443 27 E N -0.925 119.290 120.200 0.024 0.000 2.077 27 E HA -0.257 4.103 4.350 0.017 0.000 0.193 27 E C 2.249 178.853 176.600 0.006 0.000 0.989 27 E CA 1.442 57.841 56.400 -0.001 0.000 0.800 27 E CB -0.120 29.578 29.700 -0.004 0.000 0.746 27 E HN 0.647 nan 8.360 nan 0.000 0.452 28 Q N 0.776 120.628 119.800 0.088 0.000 2.119 28 Q HA -0.098 4.252 4.340 0.017 0.000 0.201 28 Q C 1.900 177.926 176.000 0.043 0.000 0.972 28 Q CA 1.713 57.556 55.803 0.068 0.000 0.847 28 Q CB -0.286 28.479 28.738 0.045 0.000 0.903 28 Q HN 0.244 nan 8.270 nan 0.000 0.433 29 A N 0.237 122.985 122.820 -0.119 0.000 1.902 29 A HA -0.057 4.273 4.320 0.017 0.000 0.217 29 A C 2.286 179.694 177.584 -0.294 0.000 1.181 29 A CA 1.856 53.531 52.037 -0.602 0.000 0.623 29 A CB -1.171 17.266 19.000 -0.938 0.000 0.818 29 A HN 0.507 nan 8.150 nan 0.000 0.443 30 A N -0.140 122.570 122.820 -0.184 0.000 1.902 30 A HA -0.176 4.154 4.320 0.017 0.000 0.217 30 A C 2.119 179.643 177.584 -0.100 0.000 1.181 30 A CA 1.843 53.798 52.037 -0.136 0.000 0.623 30 A CB -0.446 18.492 19.000 -0.104 0.000 0.818 30 A HN 0.550 nan 8.150 nan 0.000 0.443 31 K N -0.406 119.948 120.400 -0.076 0.000 2.026 31 K HA -0.161 4.169 4.320 0.017 0.000 0.208 31 K C 1.600 178.169 176.600 -0.051 0.000 1.048 31 K CA 1.570 57.824 56.287 -0.055 0.000 0.929 31 K CB -0.307 32.166 32.500 -0.046 0.000 0.713 31 K HN 0.409 nan 8.250 nan 0.000 0.439 32 D N 0.882 121.254 120.400 -0.047 0.000 2.117 32 D HA -0.120 4.530 4.640 0.017 0.000 0.197 32 D C 1.931 178.206 176.300 -0.043 0.000 0.987 32 D CA 1.045 55.032 54.000 -0.021 0.000 0.829 32 D CB -0.213 40.615 40.800 0.047 0.000 0.961 32 D HN 0.176 nan 8.370 nan 0.000 0.460 33 I N 1.004 121.523 120.570 -0.085 0.000 2.252 33 I HA -0.232 3.948 4.170 0.017 0.000 0.245 33 I C 1.920 177.997 176.117 -0.067 0.000 1.102 33 I CA 0.716 61.964 61.300 -0.087 0.000 1.385 33 I CB -0.178 37.743 38.000 -0.132 0.000 1.064 33 I HN -0.087 nan 8.210 nan 0.000 0.414 34 N N 1.192 119.852 118.700 -0.067 0.000 2.166 34 N HA -0.139 4.611 4.740 0.017 0.000 0.186 34 N C 1.843 177.330 175.510 -0.038 0.000 1.019 34 N CA 1.597 54.616 53.050 -0.052 0.000 0.856 34 N CB -0.385 38.072 38.487 -0.050 0.000 0.993 34 N HN 0.353 nan 8.380 nan 0.000 0.426 35 A N 0.182 122.981 122.820 -0.034 0.000 2.067 35 A HA 0.151 4.481 4.320 0.017 0.000 0.219 35 A C 1.943 179.514 177.584 -0.021 0.000 1.158 35 A CA 1.501 53.523 52.037 -0.025 0.000 0.661 35 A CB -0.331 18.656 19.000 -0.022 0.000 0.801 35 A HN 0.286 nan 8.150 nan 0.000 0.452 36 A N -2.133 120.673 122.820 -0.023 0.000 2.345 36 A HA 0.469 4.799 4.320 0.017 0.000 0.225 36 A C 1.471 179.042 177.584 -0.021 0.000 1.243 36 A CA 1.039 53.065 52.037 -0.019 0.000 0.875 36 A CB -0.487 18.504 19.000 -0.016 0.000 0.929 36 A HN 1.676 nan 8.150 nan 0.000 0.502 37 G N -2.694 106.090 108.800 -0.026 0.000 2.205 37 G HA2 0.329 4.299 3.960 0.017 0.000 0.180 37 G HA3 0.329 4.299 3.960 0.017 0.000 0.180 37 G C 1.288 176.169 174.900 -0.033 0.000 1.004 37 G CA 0.380 45.465 45.100 -0.025 0.000 0.670 37 G HN 2.255 nan 8.290 nan 0.000 0.496 38 G N -0.538 108.236 108.800 -0.044 0.000 2.632 38 G HA2 -0.012 3.958 3.960 0.017 0.000 0.224 38 G HA3 -0.012 3.958 3.960 0.017 0.000 0.224 38 G C -0.146 174.713 174.900 -0.067 0.000 1.341 38 G CA -0.181 44.886 45.100 -0.056 0.000 0.880 38 G HN 1.217 nan 8.290 nan 0.000 0.566 39 I N 1.493 122.016 120.570 -0.078 0.000 2.312 39 I HA 0.276 4.456 4.170 0.017 0.000 0.290 39 I C 0.357 176.438 176.117 -0.060 0.000 1.008 39 I CA -0.442 60.803 61.300 -0.091 0.000 1.226 39 I CB 1.127 39.043 38.000 -0.140 0.000 1.371 39 I HN 0.544 nan 8.210 nan 0.000 0.468 40 N N 5.403 124.074 118.700 -0.047 0.000 2.716 40 N HA -0.211 4.539 4.740 0.017 0.000 0.250 40 N C 0.912 176.409 175.510 -0.022 0.000 1.033 40 N CA 1.351 54.385 53.050 -0.028 0.000 0.727 40 N CB -1.029 37.445 38.487 -0.022 0.000 0.950 40 N HN 1.136 nan 8.380 nan 0.000 0.541 41 G N -1.518 107.267 108.800 -0.025 0.000 2.176 41 G HA2 -0.318 3.652 3.960 0.017 0.000 0.253 41 G HA3 -0.318 3.652 3.960 0.017 0.000 0.253 41 G C -0.208 174.679 174.900 -0.020 0.000 0.979 41 G CA 0.545 45.633 45.100 -0.019 0.000 0.641 41 G HN 0.549 nan 8.290 nan 0.000 0.530 42 E N 0.790 120.975 120.200 -0.025 0.000 2.183 42 E HA 0.445 4.805 4.350 0.017 0.000 0.271 42 E C -0.034 176.545 176.600 -0.034 0.000 0.919 42 E CA -0.815 55.571 56.400 -0.023 0.000 0.781 42 E CB 0.980 30.671 29.700 -0.015 0.000 1.140 42 E HN 0.194 nan 8.360 nan 0.000 0.402 43 Q N 1.722 121.504 119.800 -0.029 0.000 2.364 43 Q HA 0.196 4.546 4.340 0.017 0.000 0.267 43 Q C 0.042 176.017 176.000 -0.042 0.000 0.999 43 Q CA 0.243 56.024 55.803 -0.036 0.000 0.886 43 Q CB 0.851 29.572 28.738 -0.029 0.000 1.243 43 Q HN 0.503 nan 8.270 nan 0.000 0.415 44 I N 2.092 122.628 120.570 -0.057 0.000 2.474 44 I HA 0.075 4.255 4.170 0.017 0.000 0.287 44 I C 0.414 176.501 176.117 -0.050 0.000 1.048 44 I CA -0.320 60.942 61.300 -0.064 0.000 1.383 44 I CB 0.566 38.509 38.000 -0.095 0.000 1.412 44 I HN 0.250 nan 8.210 nan 0.000 0.531 45 K N 7.511 127.886 120.400 -0.042 0.000 2.358 45 K HA 0.454 4.784 4.320 0.017 0.000 0.260 45 K C -1.078 175.493 176.600 -0.049 0.000 0.956 45 K CA -0.377 55.888 56.287 -0.036 0.000 0.834 45 K CB 0.693 33.180 32.500 -0.022 0.000 1.102 45 K HN 0.362 nan 8.250 nan 0.000 0.431 46 I N 5.945 126.484 120.570 -0.051 0.000 2.365 46 I HA 0.248 4.428 4.170 0.017 0.000 0.291 46 I C 0.074 176.160 176.117 -0.052 0.000 1.004 46 I CA -0.772 60.489 61.300 -0.066 0.000 1.311 46 I CB 1.105 39.070 38.000 -0.058 0.000 1.401 46 I HN 0.531 nan 8.210 nan 0.000 0.491 47 V N 5.783 125.647 119.914 -0.083 0.000 2.715 47 V HA 0.673 4.803 4.120 0.017 0.000 0.310 47 V C -0.536 175.551 176.094 -0.012 0.000 1.054 47 V CA -0.858 61.424 62.300 -0.031 0.000 0.928 47 V CB 2.236 34.052 31.823 -0.012 0.000 1.007 47 V HN 0.511 nan 8.190 nan 0.000 0.437 48 L N 3.211 124.498 121.223 0.107 0.000 2.334 48 L HA 0.944 5.294 4.340 0.017 0.000 0.273 48 L C 0.465 177.538 176.870 0.339 0.000 1.013 48 L CA -0.416 54.523 54.840 0.165 0.000 0.816 48 L CB 2.071 44.187 42.059 0.095 0.000 1.278 48 L HN 0.996 nan 8.230 nan 0.000 0.431 49 G N 0.057 109.098 108.800 0.401 0.000 2.732 49 G HA2 0.391 4.361 3.960 0.017 0.000 0.295 49 G HA3 0.391 4.361 3.960 0.017 0.000 0.295 49 G C -1.892 173.097 174.900 0.148 0.000 1.456 49 G CA -0.256 44.987 45.100 0.239 0.000 1.050 49 G HN 0.485 nan 8.290 nan 0.000 0.525 50 D N 1.770 122.220 120.400 0.083 0.000 2.359 50 D HA 0.245 4.895 4.640 0.017 0.000 0.230 50 D C 0.865 177.212 176.300 0.079 0.000 1.118 50 D CA -0.669 53.381 54.000 0.084 0.000 0.844 50 D CB 1.551 42.388 40.800 0.062 0.000 1.059 50 D HN 0.402 nan 8.370 nan 0.000 0.493 51 D N 2.010 122.486 120.400 0.127 0.000 2.348 51 D HA -0.087 4.563 4.640 0.017 0.000 0.211 51 D C 1.041 177.392 176.300 0.085 0.000 0.998 51 D CA -0.002 54.068 54.000 0.116 0.000 0.873 51 D CB -0.111 40.810 40.800 0.202 0.000 0.925 51 D HN 0.155 nan 8.370 nan 0.000 0.524 52 V N -0.408 119.560 119.914 0.089 0.000 3.883 52 V HA -0.344 3.786 4.120 0.017 0.000 0.217 52 V C 0.749 176.895 176.094 0.087 0.000 0.472 52 V CA 0.692 63.039 62.300 0.077 0.000 0.955 52 V CB -3.048 28.807 31.823 0.053 0.000 1.038 52 V HN 0.364 nan 8.190 nan 0.000 1.215 53 S N -0.862 114.906 115.700 0.112 0.000 3.533 53 S HA -0.231 4.249 4.470 0.017 0.000 0.347 53 S C 0.246 174.887 174.600 0.068 0.000 1.101 53 S CA 1.464 59.734 58.200 0.115 0.000 1.009 53 S CB -0.697 62.592 63.200 0.149 0.000 0.916 53 S HN 1.108 nan 8.310 nan 0.000 0.496 54 D N -0.326 120.101 120.400 0.045 0.000 2.471 54 D HA 0.448 5.098 4.640 0.017 0.000 0.245 54 D C -1.574 174.721 176.300 -0.008 0.000 1.116 54 D CA -2.379 51.633 54.000 0.020 0.000 0.853 54 D CB 1.625 42.437 40.800 0.020 0.000 1.123 54 D HN -0.084 nan 8.370 nan 0.000 0.540 55 P HA -0.154 nan 4.420 nan 0.000 0.216 55 P C 0.888 178.153 177.300 -0.058 0.000 1.150 55 P CA 1.458 64.526 63.100 -0.052 0.000 0.843 55 P CB 0.374 32.049 31.700 -0.041 0.000 0.787 56 K N -0.443 119.935 120.400 -0.037 0.000 2.057 56 K HA -0.139 4.191 4.320 0.017 0.000 0.206 56 K C 2.231 178.807 176.600 -0.041 0.000 1.050 56 K CA 1.229 57.494 56.287 -0.037 0.000 0.935 56 K CB -0.374 32.112 32.500 -0.023 0.000 0.715 56 K HN 0.294 nan 8.250 nan 0.000 0.439 57 Q N -0.033 119.749 119.800 -0.030 0.000 2.245 57 Q HA -0.035 4.315 4.340 0.017 0.000 0.201 57 Q C 2.307 178.281 176.000 -0.043 0.000 0.955 57 Q CA 1.050 56.836 55.803 -0.027 0.000 0.870 57 Q CB -0.039 28.697 28.738 -0.004 0.000 0.945 57 Q HN 0.463 nan 8.270 nan 0.000 0.461 58 G N 1.513 110.279 108.800 -0.057 0.000 2.422 58 G HA2 -0.212 3.759 3.960 0.017 0.000 0.218 58 G HA3 -0.212 3.759 3.960 0.017 0.000 0.218 58 G C 1.420 176.235 174.900 -0.141 0.000 1.146 58 G CA 0.407 45.444 45.100 -0.104 0.000 0.769 58 G HN 0.163 nan 8.290 nan 0.000 0.547 59 I N 1.443 121.934 120.570 -0.130 0.000 2.315 59 I HA -0.092 4.088 4.170 0.017 0.000 0.248 59 I C 2.855 178.905 176.117 -0.112 0.000 1.117 59 I CA 1.088 62.308 61.300 -0.134 0.000 1.404 59 I CB -0.956 36.981 38.000 -0.106 0.000 1.071 59 I HN 0.108 nan 8.210 nan 0.000 0.419 60 S N 0.541 116.187 115.700 -0.090 0.000 2.368 60 S HA -0.108 4.372 4.470 0.017 0.000 0.225 60 S C 2.262 176.784 174.600 -0.129 0.000 1.030 60 S CA 0.958 59.108 58.200 -0.083 0.000 0.999 60 S CB -0.306 62.859 63.200 -0.058 0.000 0.844 60 S HN 0.223 nan 8.310 nan 0.000 0.459 61 V N 2.190 121.999 119.914 -0.174 0.000 2.282 61 V HA -0.280 3.850 4.120 0.017 0.000 0.249 61 V C 2.677 178.455 176.094 -0.527 0.000 1.057 61 V CA 1.878 63.954 62.300 -0.373 0.000 1.032 61 V CB -1.243 30.402 31.823 -0.296 0.000 0.645 61 V HN 0.554 nan 8.190 nan 0.000 0.447 62 A N -0.069 122.615 122.820 -0.226 0.000 1.908 62 A HA -0.280 4.050 4.320 0.017 0.000 0.218 62 A C 2.112 179.731 177.584 0.058 0.000 1.181 62 A CA 2.206 54.242 52.037 -0.001 0.000 0.627 62 A CB -0.745 18.105 19.000 -0.249 0.000 0.818 62 A HN 0.645 nan 8.150 nan 0.000 0.445 63 N N -0.471 118.208 118.700 -0.035 0.000 2.120 63 N HA -0.175 4.575 4.740 0.017 0.000 0.188 63 N C 1.856 177.393 175.510 0.045 0.000 1.024 63 N CA 1.597 54.655 53.050 0.012 0.000 0.852 63 N CB -0.256 38.221 38.487 -0.017 0.000 1.003 63 N HN 0.642 nan 8.380 nan 0.000 0.424 64 K N 0.301 120.692 120.400 -0.015 0.000 2.063 64 K HA -0.140 4.190 4.320 0.017 0.000 0.208 64 K C 1.803 178.521 176.600 0.197 0.000 1.048 64 K CA 1.174 57.481 56.287 0.034 0.000 0.928 64 K CB -0.108 32.364 32.500 -0.046 0.000 0.713 64 K HN -0.035 nan 8.250 nan 0.000 0.442 65 F N 0.917 120.940 119.950 0.123 0.000 2.102 65 F HA -0.177 4.360 4.527 0.017 0.000 0.298 65 F C 2.390 178.253 175.800 0.105 0.000 1.105 65 F CA 0.665 58.736 58.000 0.119 0.000 1.239 65 F CB -1.134 37.974 39.000 0.179 0.000 0.991 65 F HN -0.160 nan 8.300 nan 0.000 0.474 66 V N 0.327 120.439 119.914 0.330 0.000 2.287 66 V HA -0.328 3.802 4.120 0.017 0.000 0.248 66 V C 2.685 178.864 176.094 0.141 0.000 1.053 66 V CA 1.922 64.348 62.300 0.209 0.000 1.027 66 V CB -1.554 30.372 31.823 0.172 0.000 0.646 66 V HN 0.349 nan 8.190 nan 0.000 0.447 67 A N -0.283 122.613 122.820 0.126 0.000 1.940 67 A HA -0.245 4.085 4.320 0.017 0.000 0.219 67 A C 1.813 179.450 177.584 0.088 0.000 1.176 67 A CA 2.059 54.150 52.037 0.090 0.000 0.631 67 A CB -0.561 18.484 19.000 0.074 0.000 0.814 67 A HN 0.550 nan 8.150 nan 0.000 0.446 68 D N -1.202 119.268 120.400 0.118 0.000 2.349 68 D HA 0.282 4.932 4.640 0.017 0.000 0.224 68 D C 1.281 177.623 176.300 0.069 0.000 1.029 68 D CA 1.039 55.098 54.000 0.098 0.000 0.879 68 D CB -0.137 40.742 40.800 0.132 0.000 0.906 68 D HN 0.589 nan 8.370 nan 0.000 0.528 69 G N 0.348 109.189 108.800 0.068 0.000 2.147 69 G HA2 -0.289 3.681 3.960 0.017 0.000 0.244 69 G HA3 -0.289 3.681 3.960 0.017 0.000 0.244 69 G C 0.458 175.367 174.900 0.015 0.000 1.005 69 G CA 0.147 45.270 45.100 0.039 0.000 0.713 69 G HN 0.291 nan 8.290 nan 0.000 0.515 70 V N 0.342 120.266 119.914 0.017 0.000 2.788 70 V HA 0.174 4.304 4.120 0.017 0.000 0.307 70 V C 1.470 177.511 176.094 -0.088 0.000 1.069 70 V CA 0.924 63.189 62.300 -0.059 0.000 1.173 70 V CB 1.326 33.071 31.823 -0.129 0.000 0.925 70 V HN 0.342 nan 8.190 nan 0.000 0.492 71 K N 3.005 123.324 120.400 -0.136 0.000 2.399 71 K HA 0.304 4.634 4.320 0.017 0.000 0.196 71 K C -0.300 175.873 176.600 -0.710 0.000 1.117 71 K CA 0.661 56.740 56.287 -0.347 0.000 0.965 71 K CB 0.599 32.925 32.500 -0.289 0.000 0.983 71 K HN 0.527 nan 8.250 nan 0.000 0.531 72 F N 0.176 120.034 119.950 -0.153 0.000 2.578 72 F HA 0.375 4.910 4.527 0.012 0.000 0.311 72 F C -0.358 175.265 175.800 -0.296 0.000 1.094 72 F CA -1.184 56.702 58.000 -0.191 0.000 0.923 72 F CB 1.996 40.898 39.000 -0.163 0.000 1.230 72 F HN -0.468 nan 8.300 nan 0.000 0.450 73 V N 3.512 123.326 119.914 -0.167 0.000 2.409 73 V HA 0.430 4.560 4.120 0.017 0.000 0.291 73 V C -0.662 175.362 176.094 -0.117 0.000 1.020 73 V CA -0.863 61.270 62.300 -0.278 0.000 0.848 73 V CB 1.871 33.391 31.823 -0.504 0.000 0.990 73 V HN 0.526 nan 8.190 nan 0.000 0.430 74 V N 5.098 124.943 119.914 -0.116 0.000 2.368 74 V HA 0.910 5.040 4.120 0.017 0.000 0.266 74 V C 0.727 176.783 176.094 -0.063 0.000 1.045 74 V CA 0.809 63.081 62.300 -0.048 0.000 0.899 74 V CB 0.419 32.220 31.823 -0.038 0.000 1.006 74 V HN 1.230 nan 8.190 nan 0.000 0.470 75 G N 3.995 112.787 108.800 -0.014 0.000 2.369 75 G HA2 0.079 4.049 3.960 0.017 0.000 0.295 75 G HA3 0.079 4.049 3.960 0.017 0.000 0.295 75 G C -0.880 174.090 174.900 0.116 0.000 1.298 75 G CA -0.816 44.263 45.100 -0.036 0.000 0.940 75 G HN 0.589 nan 8.290 nan 0.000 0.536 76 H N -1.497 117.591 119.070 0.029 0.000 3.039 76 H HA 0.541 5.106 4.556 0.016 0.000 0.234 76 H C 0.999 176.320 175.328 -0.012 0.000 1.570 76 H CA 0.140 56.224 56.048 0.060 0.000 1.674 76 H CB 1.011 30.829 29.762 0.093 0.000 1.538 76 H HN 0.307 nan 8.280 nan 0.000 0.963 77 F N 0.508 120.457 119.950 -0.002 0.000 2.243 77 F HA 0.109 4.646 4.527 0.017 0.000 0.287 77 F C 0.638 176.276 175.800 -0.270 0.000 1.067 77 F CA 0.131 58.014 58.000 -0.195 0.000 1.304 77 F CB 0.133 39.044 39.000 -0.149 0.000 1.087 77 F HN 0.275 nan 8.300 nan 0.000 0.513 78 N N 1.018 119.573 118.700 -0.241 0.000 2.514 78 N HA 0.028 4.778 4.740 0.017 0.000 0.277 78 N C 0.885 176.218 175.510 -0.295 0.000 1.126 78 N CA 0.294 53.120 53.050 -0.374 0.000 0.978 78 N CB 1.684 40.105 38.487 -0.111 0.000 1.106 78 N HN 0.134 nan 8.380 nan 0.000 0.461 79 S N 1.749 117.254 115.700 -0.324 0.000 2.382 79 S HA -0.101 4.379 4.470 0.017 0.000 0.228 79 S C 1.912 176.461 174.600 -0.085 0.000 1.027 79 S CA 1.305 59.391 58.200 -0.191 0.000 0.991 79 S CB -0.217 62.922 63.200 -0.102 0.000 0.823 79 S HN 0.819 nan 8.310 nan 0.000 0.469 80 G N 0.506 109.266 108.800 -0.067 0.000 2.509 80 G HA2 -0.059 3.911 3.960 0.017 0.000 0.218 80 G HA3 -0.059 3.911 3.960 0.017 0.000 0.218 80 G C 1.276 176.141 174.900 -0.059 0.000 1.124 80 G CA 0.623 45.700 45.100 -0.037 0.000 0.776 80 G HN 0.432 nan 8.290 nan 0.000 0.547 81 V N 0.513 120.374 119.914 -0.089 0.000 2.426 81 V HA -0.066 4.064 4.120 0.017 0.000 0.242 81 V C 2.959 178.929 176.094 -0.207 0.000 1.036 81 V CA 1.851 64.060 62.300 -0.151 0.000 1.044 81 V CB -0.126 31.611 31.823 -0.144 0.000 0.688 81 V HN 0.321 nan 8.190 nan 0.000 0.462 82 S N 0.223 115.841 115.700 -0.136 0.000 2.382 82 S HA -0.095 4.385 4.470 0.017 0.000 0.228 82 S C 1.885 176.597 174.600 0.186 0.000 1.027 82 S CA 1.498 59.692 58.200 -0.009 0.000 0.991 82 S CB -0.285 62.813 63.200 -0.171 0.000 0.823 82 S HN 0.454 nan 8.310 nan 0.000 0.469 83 I N 1.779 122.437 120.570 0.145 0.000 2.142 83 I HA -0.119 4.061 4.170 0.017 0.000 0.240 83 I C -0.926 175.209 176.117 0.030 0.000 1.078 83 I CA 1.141 62.542 61.300 0.168 0.000 1.343 83 I CB -1.227 36.841 38.000 0.113 0.000 1.046 83 I HN 0.201 nan 8.210 nan 0.000 0.405 84 P HA -0.129 nan 4.420 nan 0.000 0.216 84 P C 1.453 178.659 177.300 -0.157 0.000 1.153 84 P CA 1.701 64.749 63.100 -0.086 0.000 0.848 84 P CB -0.053 31.591 31.700 -0.093 0.000 0.787 85 A N 0.414 123.108 122.820 -0.210 0.000 1.940 85 A HA -0.206 4.124 4.320 0.017 0.000 0.219 85 A C 2.378 179.653 177.584 -0.514 0.000 1.176 85 A CA 2.389 54.177 52.037 -0.416 0.000 0.631 85 A CB -1.732 17.026 19.000 -0.403 0.000 0.814 85 A HN 0.348 nan 8.150 nan 0.000 0.446 86 S N -0.069 115.573 115.700 -0.097 0.000 2.419 86 S HA -0.196 4.284 4.470 0.017 0.000 0.233 86 S C 1.595 176.133 174.600 -0.103 0.000 1.016 86 S CA 1.401 59.623 58.200 0.037 0.000 0.974 86 S CB -0.469 62.762 63.200 0.052 0.000 0.786 86 S HN 0.691 nan 8.310 nan 0.000 0.492 87 E N 0.880 120.997 120.200 -0.139 0.000 2.072 87 E HA -0.051 4.309 4.350 0.017 0.000 0.190 87 E C 2.199 178.741 176.600 -0.098 0.000 0.982 87 E CA 1.210 57.547 56.400 -0.106 0.000 0.803 87 E CB -0.384 29.264 29.700 -0.087 0.000 0.755 87 E HN 0.428 nan 8.360 nan 0.000 0.453 88 V N 1.020 120.820 119.914 -0.191 0.000 2.287 88 V HA -0.295 3.835 4.120 0.017 0.000 0.248 88 V C 2.005 178.075 176.094 -0.041 0.000 1.053 88 V CA 1.884 64.085 62.300 -0.165 0.000 1.027 88 V CB -0.799 30.851 31.823 -0.287 0.000 0.646 88 V HN 0.327 nan 8.190 nan 0.000 0.447 89 Y N 0.345 120.670 120.300 0.042 0.000 2.181 89 Y HA -0.172 4.388 4.550 0.016 0.000 0.288 89 Y C 2.590 178.501 175.900 0.018 0.000 1.146 89 Y CA 0.806 58.928 58.100 0.037 0.000 1.164 89 Y CB -0.515 37.956 38.460 0.017 0.000 0.982 89 Y HN 0.234 nan 8.280 nan 0.000 0.515 90 A N 0.407 123.273 122.820 0.077 0.000 2.019 90 A HA -0.183 4.147 4.320 0.017 0.000 0.219 90 A C 1.758 179.544 177.584 0.338 0.000 1.164 90 A CA 1.624 53.688 52.037 0.045 0.000 0.644 90 A CB -0.460 18.466 19.000 -0.124 0.000 0.805 90 A HN 0.525 nan 8.150 nan 0.000 0.449 91 E N -0.954 119.362 120.200 0.194 0.000 2.479 91 E HA 0.025 4.385 4.350 0.017 0.000 0.193 91 E C -0.203 176.494 176.600 0.160 0.000 1.049 91 E CA 0.231 56.730 56.400 0.164 0.000 0.870 91 E CB 0.076 29.825 29.700 0.083 0.000 0.944 91 E HN 0.692 nan 8.360 nan 0.000 0.492 92 N N -0.650 118.173 118.700 0.206 0.000 2.466 92 N HA 0.155 4.905 4.740 0.017 0.000 0.272 92 N C -0.127 175.501 175.510 0.198 0.000 1.455 92 N CA 0.160 53.313 53.050 0.170 0.000 0.875 92 N CB 1.879 40.457 38.487 0.152 0.000 1.372 92 N HN 0.101 nan 8.380 nan 0.000 0.492 93 G N 0.958 109.937 108.800 0.298 0.000 2.198 93 G HA2 -0.278 3.692 3.960 0.017 0.000 0.260 93 G HA3 -0.278 3.692 3.960 0.017 0.000 0.260 93 G C -0.194 174.877 174.900 0.284 0.000 1.025 93 G CA 0.093 45.364 45.100 0.285 0.000 0.769 93 G HN 0.358 nan 8.290 nan 0.000 0.507 94 I N 0.059 120.806 120.570 0.295 0.000 2.406 94 I HA 0.458 4.638 4.170 0.017 0.000 0.290 94 I C 0.427 176.472 176.117 -0.121 0.000 0.999 94 I CA -0.969 60.344 61.300 0.022 0.000 1.124 94 I CB 1.855 39.856 38.000 0.000 0.000 1.289 94 I HN 0.123 nan 8.210 nan 0.000 0.441 95 L N 6.701 127.793 121.223 -0.219 0.000 2.305 95 L HA 0.386 4.736 4.340 0.017 0.000 0.281 95 L C -0.090 176.732 176.870 -0.079 0.000 1.085 95 L CA -0.034 54.705 54.840 -0.168 0.000 0.813 95 L CB 0.873 42.951 42.059 0.031 0.000 1.157 95 L HN 0.646 nan 8.230 nan 0.000 0.436 96 E N 6.016 126.215 120.200 -0.002 0.000 2.165 96 E HA 0.325 4.685 4.350 0.017 0.000 0.266 96 E C -1.422 175.339 176.600 0.267 0.000 0.889 96 E CA -0.681 55.783 56.400 0.106 0.000 0.756 96 E CB 1.808 31.660 29.700 0.253 0.000 1.131 96 E HN 0.679 nan 8.360 nan 0.000 0.411 97 I N 4.390 125.082 120.570 0.203 0.000 2.382 97 I HA 0.228 4.408 4.170 0.017 0.000 0.285 97 I C -0.502 175.729 176.117 0.189 0.000 1.007 97 I CA -0.248 61.199 61.300 0.246 0.000 1.142 97 I CB 1.542 39.618 38.000 0.128 0.000 1.289 97 I HN 0.439 nan 8.210 nan 0.000 0.453 98 T N 8.184 122.850 114.554 0.188 0.000 2.856 98 T HA 0.458 4.818 4.350 0.017 0.000 0.292 98 T C -1.790 172.952 174.700 0.068 0.000 0.980 98 T CA -1.750 60.362 62.100 0.021 0.000 1.091 98 T CB 1.323 70.020 68.868 -0.286 0.000 0.936 98 T HN 0.491 nan 8.240 nan 0.000 0.503 99 P HA 0.323 nan 4.420 nan 0.000 0.261 99 P C 0.172 177.472 177.300 -0.001 0.000 1.268 99 P CA 0.079 63.277 63.100 0.164 0.000 0.833 99 P CB 0.435 32.275 31.700 0.233 0.000 1.231 100 A N -1.106 121.554 122.820 -0.267 0.000 2.533 100 A HA 0.545 4.875 4.320 0.017 0.000 0.180 100 A C 0.958 178.187 177.584 -0.593 0.000 1.566 100 A CA 0.293 51.913 52.037 -0.696 0.000 1.153 100 A CB -0.353 17.926 19.000 -1.201 0.000 1.462 100 A HN 0.141 nan 8.150 nan 0.000 0.523 101 A N 1.151 123.678 122.820 -0.489 0.000 2.404 101 A HA 0.505 4.835 4.320 0.017 0.000 0.273 101 A C 1.086 178.481 177.584 -0.314 0.000 1.144 101 A CA 0.786 52.514 52.037 -0.514 0.000 0.806 101 A CB -0.223 18.408 19.000 -0.615 0.000 1.080 101 A HN 0.822 nan 8.150 nan 0.000 0.509 102 T N -0.318 114.114 114.554 -0.203 0.000 3.003 102 T HA 0.104 4.464 4.350 0.017 0.000 0.261 102 T C 0.569 175.314 174.700 0.075 0.000 1.003 102 T CA -0.208 61.893 62.100 0.001 0.000 0.917 102 T CB -0.319 68.600 68.868 0.084 0.000 1.084 102 T HN 0.617 nan 8.240 nan 0.000 0.522 103 N N 2.815 121.554 118.700 0.064 0.000 2.468 103 N HA 0.078 4.828 4.740 0.017 0.000 0.265 103 N C -1.861 173.713 175.510 0.106 0.000 1.199 103 N CA -1.215 51.889 53.050 0.090 0.000 0.928 103 N CB 1.621 40.156 38.487 0.080 0.000 1.059 103 N HN -0.044 nan 8.380 nan 0.000 0.467 104 P HA -0.150 nan 4.420 nan 0.000 0.217 104 P C 1.465 178.819 177.300 0.089 0.000 1.148 104 P CA 0.764 63.915 63.100 0.085 0.000 0.828 104 P CB 0.295 32.025 31.700 0.050 0.000 0.783 105 V N -1.036 118.924 119.914 0.077 0.000 2.453 105 V HA -0.262 3.868 4.120 0.017 0.000 0.252 105 V C 2.104 178.243 176.094 0.076 0.000 1.068 105 V CA 1.654 63.989 62.300 0.057 0.000 1.070 105 V CB -1.381 30.468 31.823 0.043 0.000 0.664 105 V HN 0.053 nan 8.190 nan 0.000 0.461 106 F N 2.240 122.179 119.950 -0.018 0.000 2.154 106 F HA -0.228 4.310 4.527 0.019 0.000 0.301 106 F C 2.183 177.958 175.800 -0.041 0.000 1.087 106 F CA 2.027 60.012 58.000 -0.025 0.000 1.274 106 F CB -0.255 38.738 39.000 -0.012 0.000 1.009 106 F HN 0.331 nan 8.300 nan 0.000 0.485 107 T N -3.673 110.861 114.554 -0.033 0.000 3.174 107 T HA 0.217 4.577 4.350 0.017 0.000 0.269 107 T C 0.708 175.349 174.700 -0.099 0.000 1.017 107 T CA -0.203 61.812 62.100 -0.142 0.000 0.899 107 T CB 0.072 68.928 68.868 -0.020 0.000 1.077 107 T HN 0.141 nan 8.240 nan 0.000 0.552 108 E N 1.196 121.354 120.200 -0.070 0.000 2.651 108 E HA 0.277 4.637 4.350 0.017 0.000 0.208 108 E C 0.842 177.409 176.600 -0.055 0.000 0.997 108 E CA -0.086 56.288 56.400 -0.043 0.000 1.020 108 E CB 0.604 30.298 29.700 -0.010 0.000 1.052 108 E HN 0.496 nan 8.360 nan 0.000 0.465 109 R N -0.614 119.830 120.500 -0.093 0.000 2.437 109 R HA 0.172 4.522 4.340 0.017 0.000 0.257 109 R C 0.947 177.202 176.300 -0.075 0.000 0.927 109 R CA 0.440 56.491 56.100 -0.081 0.000 1.078 109 R CB 0.901 31.142 30.300 -0.100 0.000 1.161 109 R HN 0.154 nan 8.270 nan 0.000 0.529 110 G N 1.736 110.487 108.800 -0.083 0.000 2.176 110 G HA2 -0.273 3.697 3.960 0.017 0.000 0.252 110 G HA3 -0.273 3.697 3.960 0.017 0.000 0.252 110 G C 0.003 174.873 174.900 -0.051 0.000 1.024 110 G CA -0.096 44.972 45.100 -0.054 0.000 0.755 110 G HN 0.152 nan 8.290 nan 0.000 0.507 111 L N 0.283 121.430 121.223 -0.128 0.000 2.349 111 L HA 0.251 4.601 4.340 0.017 0.000 0.275 111 L C 2.090 178.857 176.870 -0.172 0.000 1.115 111 L CA -0.779 53.966 54.840 -0.158 0.000 0.820 111 L CB 0.466 42.344 42.059 -0.302 0.000 1.135 111 L HN 0.477 nan 8.230 nan 0.000 0.445 112 W N 3.039 124.287 121.300 -0.086 0.000 2.465 112 W HA -0.107 4.566 4.660 0.021 0.000 0.268 112 W C 1.055 177.551 176.519 -0.040 0.000 1.242 112 W CA 0.901 58.212 57.345 -0.056 0.000 1.248 112 W CB -0.571 28.887 29.460 -0.004 0.000 1.118 112 W HN 0.790 nan 8.180 nan 0.000 0.587 113 N N 1.666 119.773 118.700 -0.988 0.000 2.205 113 N HA -0.050 4.700 4.740 0.017 0.000 0.201 113 N C 0.052 175.301 175.510 -0.434 0.000 1.128 113 N CA 0.700 53.114 53.050 -1.061 0.000 0.867 113 N CB -0.653 36.699 38.487 -1.892 0.000 0.996 113 N HN -0.013 nan 8.380 nan 0.000 0.503 114 T N -0.968 113.235 114.554 -0.585 0.000 2.767 114 T HA 0.625 4.985 4.350 0.017 0.000 0.288 114 T C -0.561 173.785 174.700 -0.589 0.000 0.963 114 T CA -0.520 61.260 62.100 -0.533 0.000 1.019 114 T CB 0.359 68.661 68.868 -0.943 0.000 0.923 114 T HN 0.022 nan 8.240 nan 0.000 0.468 115 F N 0.885 120.884 119.950 0.081 0.000 2.629 115 F HA 0.722 5.254 4.527 0.009 0.000 0.316 115 F C 0.457 176.460 175.800 0.339 0.000 1.081 115 F CA -1.371 56.713 58.000 0.141 0.000 0.954 115 F CB 2.354 41.294 39.000 -0.099 0.000 1.337 115 F HN 0.505 nan 8.300 nan 0.000 0.474 116 R N -0.972 119.863 120.500 0.559 0.000 2.808 116 R HA 0.520 4.870 4.340 0.017 0.000 0.272 116 R C -0.312 176.280 176.300 0.486 0.000 0.995 116 R CA -0.710 55.648 56.100 0.430 0.000 0.917 116 R CB 1.711 32.197 30.300 0.310 0.000 1.217 116 R HN 0.733 nan 8.270 nan 0.000 0.471 117 T N -3.710 111.070 114.554 0.377 0.000 3.054 117 T HA 0.114 4.474 4.350 0.017 0.000 0.255 117 T C 1.056 175.986 174.700 0.383 0.000 1.035 117 T CA -0.257 62.059 62.100 0.360 0.000 0.941 117 T CB -0.472 68.605 68.868 0.347 0.000 1.026 117 T HN 0.679 nan 8.240 nan 0.000 0.533 118 C N 0.504 119.989 119.300 0.309 0.000 2.354 118 C HA 0.979 5.449 4.460 0.017 0.000 0.381 118 C C 1.443 176.521 174.990 0.148 0.000 1.240 118 C CA -0.752 58.389 59.018 0.205 0.000 2.089 118 C CB 0.643 28.460 27.740 0.130 0.000 2.234 118 C HN 0.422 nan 8.230 nan 0.000 0.544 119 G N 0.202 109.061 108.800 0.098 0.000 2.508 119 G HA2 0.687 4.657 3.960 0.017 0.000 0.278 119 G HA3 0.687 4.657 3.960 0.017 0.000 0.278 119 G C -0.586 174.489 174.900 0.292 0.000 1.389 119 G CA -0.896 44.313 45.100 0.182 0.000 1.050 119 G HN 1.108 nan 8.290 nan 0.000 0.522 120 R N -1.481 119.217 120.500 0.330 0.000 2.836 120 R HA 0.434 4.784 4.340 0.017 0.000 0.269 120 R C -0.845 175.544 176.300 0.149 0.000 1.010 120 R CA -0.868 55.357 56.100 0.208 0.000 0.930 120 R CB 1.567 31.961 30.300 0.157 0.000 1.218 120 R HN 0.271 nan 8.270 nan 0.000 0.473 121 D N 0.732 121.175 120.400 0.072 0.000 2.347 121 D HA -0.109 4.541 4.640 0.017 0.000 0.215 121 D C 0.764 177.049 176.300 -0.024 0.000 0.976 121 D CA 1.107 55.099 54.000 -0.013 0.000 0.884 121 D CB 0.092 40.883 40.800 -0.016 0.000 0.915 121 D HN 0.595 nan 8.370 nan 0.000 0.526 122 D N 0.839 121.249 120.400 0.017 0.000 2.144 122 D HA -0.183 4.467 4.640 0.017 0.000 0.200 122 D C 1.785 178.103 176.300 0.030 0.000 0.978 122 D CA 0.898 54.906 54.000 0.014 0.000 0.833 122 D CB -0.628 40.187 40.800 0.024 0.000 0.961 122 D HN 0.212 nan 8.370 nan 0.000 0.470 123 Q N 0.110 119.956 119.800 0.076 0.000 2.046 123 Q HA -0.173 4.177 4.340 0.017 0.000 0.200 123 Q C 2.389 178.432 176.000 0.072 0.000 0.975 123 Q CA 1.489 57.371 55.803 0.132 0.000 0.836 123 Q CB -0.228 28.669 28.738 0.265 0.000 0.896 123 Q HN 0.404 nan 8.270 nan 0.000 0.428 124 Q N 0.013 119.738 119.800 -0.124 0.000 2.050 124 Q HA -0.142 4.208 4.340 0.017 0.000 0.202 124 Q C 2.070 177.970 176.000 -0.166 0.000 0.980 124 Q CA 1.557 57.090 55.803 -0.451 0.000 0.840 124 Q CB -0.289 27.946 28.738 -0.839 0.000 0.898 124 Q HN 0.459 nan 8.270 nan 0.000 0.424 125 G N -0.528 108.208 108.800 -0.107 0.000 2.422 125 G HA2 -0.187 3.783 3.960 0.017 0.000 0.218 125 G HA3 -0.187 3.783 3.960 0.017 0.000 0.218 125 G C 1.254 176.125 174.900 -0.050 0.000 1.140 125 G CA 0.620 45.670 45.100 -0.084 0.000 0.775 125 G HN 0.523 nan 8.290 nan 0.000 0.545 126 G N 1.247 110.040 108.800 -0.013 0.000 2.421 126 G HA2 -0.168 3.802 3.960 0.017 0.000 0.216 126 G HA3 -0.168 3.802 3.960 0.017 0.000 0.216 126 G C 1.648 176.578 174.900 0.050 0.000 1.171 126 G CA 0.875 45.986 45.100 0.018 0.000 0.775 126 G HN 0.300 nan 8.290 nan 0.000 0.543 127 I N 1.822 122.436 120.570 0.074 0.000 2.202 127 I HA -0.102 4.078 4.170 0.017 0.000 0.242 127 I C 3.251 179.457 176.117 0.148 0.000 1.091 127 I CA 1.240 62.616 61.300 0.127 0.000 1.368 127 I CB -1.321 36.777 38.000 0.165 0.000 1.058 127 I HN 0.263 nan 8.210 nan 0.000 0.410 128 A N 0.979 123.855 122.820 0.093 0.000 1.877 128 A HA -0.081 4.249 4.320 0.017 0.000 0.216 128 A C 2.513 180.156 177.584 0.098 0.000 1.186 128 A CA 1.847 53.953 52.037 0.114 0.000 0.620 128 A CB -1.358 17.689 19.000 0.078 0.000 0.822 128 A HN 0.418 nan 8.150 nan 0.000 0.443 129 G N -0.453 108.344 108.800 -0.004 0.000 2.418 129 G HA2 -0.274 3.696 3.960 0.017 0.000 0.217 129 G HA3 -0.274 3.696 3.960 0.017 0.000 0.217 129 G C 1.656 176.599 174.900 0.072 0.000 1.158 129 G CA 1.236 46.329 45.100 -0.012 0.000 0.771 129 G HN 0.577 nan 8.290 nan 0.000 0.545 130 K N -0.827 119.628 120.400 0.091 0.000 2.097 130 K HA -0.120 4.210 4.320 0.017 0.000 0.205 130 K C 2.134 178.818 176.600 0.142 0.000 1.050 130 K CA 0.937 57.279 56.287 0.092 0.000 0.938 130 K CB -0.312 32.238 32.500 0.084 0.000 0.718 130 K HN 0.360 nan 8.250 nan 0.000 0.442 131 Y N 1.530 121.898 120.300 0.113 0.000 2.181 131 Y HA -0.191 4.369 4.550 0.017 0.000 0.288 131 Y C 1.758 177.783 175.900 0.208 0.000 1.146 131 Y CA 1.485 59.701 58.100 0.193 0.000 1.164 131 Y CB -0.129 38.436 38.460 0.175 0.000 0.982 131 Y HN -0.005 nan 8.280 nan 0.000 0.515 132 L N -0.590 120.884 121.223 0.419 0.000 2.042 132 L HA -0.285 4.065 4.340 0.017 0.000 0.210 132 L C 2.731 179.731 176.870 0.217 0.000 1.076 132 L CA 1.371 56.465 54.840 0.423 0.000 0.749 132 L CB -1.027 41.216 42.059 0.307 0.000 0.893 132 L HN 0.332 nan 8.230 nan 0.000 0.432 133 A N -0.445 122.437 122.820 0.104 0.000 1.930 133 A HA -0.194 4.136 4.320 0.017 0.000 0.217 133 A C 1.893 179.432 177.584 -0.076 0.000 1.175 133 A CA 1.778 53.831 52.037 0.026 0.000 0.627 133 A CB -0.400 18.608 19.000 0.013 0.000 0.815 133 A HN 0.349 nan 8.150 nan 0.000 0.443 134 D N -1.127 119.176 120.400 -0.162 0.000 2.149 134 D HA -0.071 4.579 4.640 0.017 0.000 0.201 134 D C 1.529 177.460 176.300 -0.615 0.000 0.972 134 D CA 1.204 54.975 54.000 -0.381 0.000 0.835 134 D CB -0.250 40.267 40.800 -0.471 0.000 0.966 134 D HN 0.657 nan 8.370 nan 0.000 0.476 135 H N -1.999 116.732 119.070 -0.565 0.000 2.729 135 H HA 0.156 4.722 4.556 0.016 0.000 0.263 135 H C 0.224 175.055 175.328 -0.828 0.000 0.961 135 H CA 0.273 55.815 56.048 -0.843 0.000 1.217 135 H CB 0.763 29.700 29.762 -1.376 0.000 1.447 135 H HN 0.082 nan 8.280 nan 0.000 0.496 136 F N 1.045 121.049 119.950 0.090 0.000 2.749 136 F HA 0.280 4.817 4.527 0.016 0.000 0.380 136 F C 1.575 177.406 175.800 0.051 0.000 1.365 136 F CA -0.726 57.326 58.000 0.087 0.000 1.186 136 F CB 0.348 39.425 39.000 0.128 0.000 1.080 136 F HN -0.146 nan 8.300 nan 0.000 0.513 137 K N 0.651 121.113 120.400 0.103 0.000 2.113 137 K HA -0.194 4.136 4.320 0.017 0.000 0.208 137 K C 0.538 177.186 176.600 0.082 0.000 1.047 137 K CA 2.108 58.433 56.287 0.064 0.000 0.928 137 K CB 0.085 32.587 32.500 0.003 0.000 0.716 137 K HN 0.216 nan 8.250 nan 0.000 0.446 138 D N -0.135 120.321 120.400 0.094 0.000 2.369 138 D HA 0.118 4.768 4.640 0.017 0.000 0.211 138 D C -0.127 176.226 176.300 0.089 0.000 1.077 138 D CA 0.110 54.155 54.000 0.076 0.000 0.842 138 D CB 0.605 41.440 40.800 0.058 0.000 0.947 138 D HN 0.269 nan 8.370 nan 0.000 0.509 139 A N 0.916 123.813 122.820 0.129 0.000 2.386 139 A HA 0.210 4.540 4.320 0.017 0.000 0.248 139 A C 0.405 178.033 177.584 0.073 0.000 1.082 139 A CA -0.164 51.936 52.037 0.105 0.000 0.789 139 A CB 0.515 19.591 19.000 0.127 0.000 1.025 139 A HN -0.096 nan 8.150 nan 0.000 0.490 140 K N 1.270 121.698 120.400 0.046 0.000 2.284 140 K HA 0.418 4.748 4.320 0.017 0.000 0.287 140 K C -1.096 175.524 176.600 0.034 0.000 1.081 140 K CA -0.158 56.153 56.287 0.039 0.000 0.910 140 K CB 1.012 33.529 32.500 0.029 0.000 1.088 140 K HN 0.391 nan 8.250 nan 0.000 0.478 141 V N 2.423 122.367 119.914 0.051 0.000 2.435 141 V HA 0.465 4.595 4.120 0.017 0.000 0.290 141 V C -0.168 175.969 176.094 0.073 0.000 1.030 141 V CA -0.951 61.385 62.300 0.060 0.000 0.881 141 V CB 1.566 33.441 31.823 0.087 0.000 0.983 141 V HN 0.833 nan 8.190 nan 0.000 0.445 142 A N 6.032 128.895 122.820 0.071 0.000 2.288 142 A HA 0.803 5.133 4.320 0.017 0.000 0.320 142 A C -0.547 177.110 177.584 0.122 0.000 1.217 142 A CA -0.476 51.610 52.037 0.081 0.000 0.840 142 A CB 0.369 19.396 19.000 0.044 0.000 1.179 142 A HN 0.787 nan 8.150 nan 0.000 0.504 143 I N 4.450 125.106 120.570 0.143 0.000 2.307 143 I HA 0.278 4.458 4.170 0.017 0.000 0.289 143 I C -0.725 175.405 176.117 0.021 0.000 1.021 143 I CA -0.291 61.111 61.300 0.171 0.000 1.224 143 I CB 0.764 38.913 38.000 0.248 0.000 1.376 143 I HN 0.405 nan 8.210 nan 0.000 0.470 144 I N 6.388 126.994 120.570 0.060 0.000 2.509 144 I HA 0.432 4.612 4.170 0.017 0.000 0.293 144 I C -0.269 175.811 176.117 -0.061 0.000 1.020 144 I CA -0.564 60.734 61.300 -0.003 0.000 1.088 144 I CB 1.432 39.533 38.000 0.170 0.000 1.267 144 I HN 0.641 nan 8.210 nan 0.000 0.430 145 H N 1.717 120.642 119.070 -0.241 0.000 2.907 145 H HA 0.567 5.133 4.556 0.017 0.000 0.361 145 H C -0.560 174.560 175.328 -0.347 0.000 1.194 145 H CA -0.863 54.881 56.048 -0.507 0.000 1.152 145 H CB 1.198 30.715 29.762 -0.409 0.000 1.867 145 H HN 0.463 nan 8.280 nan 0.000 0.561 146 D N -0.204 120.019 120.400 -0.294 0.000 2.388 146 D HA 0.059 4.709 4.640 0.017 0.000 0.221 146 D C -0.221 176.132 176.300 0.088 0.000 1.133 146 D CA -0.502 53.482 54.000 -0.028 0.000 0.831 146 D CB -0.202 40.603 40.800 0.009 0.000 0.962 146 D HN 0.693 nan 8.370 nan 0.000 0.502 147 K N -0.444 120.110 120.400 0.257 0.000 3.088 147 K HA -0.167 4.163 4.320 0.017 0.000 0.273 147 K C -0.093 176.560 176.600 0.089 0.000 1.111 147 K CA 1.235 57.652 56.287 0.217 0.000 0.803 147 K CB -2.415 30.163 32.500 0.130 0.000 1.226 147 K HN 0.626 nan 8.250 nan 0.000 0.485 148 T N -4.002 110.578 114.554 0.043 0.000 2.950 148 T HA 0.452 4.812 4.350 0.017 0.000 0.288 148 T C -1.988 172.700 174.700 -0.019 0.000 1.035 148 T CA -2.074 60.039 62.100 0.022 0.000 1.028 148 T CB 2.115 71.013 68.868 0.049 0.000 1.109 148 T HN -0.343 nan 8.240 nan 0.000 0.514 149 P HA -0.150 nan 4.420 nan 0.000 0.216 149 P C 1.128 178.414 177.300 -0.024 0.000 1.157 149 P CA 1.120 64.211 63.100 -0.015 0.000 0.880 149 P CB -0.207 31.498 31.700 0.009 0.000 0.791 150 Y N 0.577 120.811 120.300 -0.110 0.000 2.089 150 Y HA -0.117 4.443 4.550 0.016 0.000 0.282 150 Y C 2.486 178.289 175.900 -0.160 0.000 1.139 150 Y CA 2.203 60.218 58.100 -0.142 0.000 1.123 150 Y CB -1.241 37.109 38.460 -0.183 0.000 0.980 150 Y HN -0.128 nan 8.280 nan 0.000 0.493 151 G N -0.475 108.051 108.800 -0.456 0.000 2.414 151 G HA2 -0.298 3.672 3.960 0.017 0.000 0.215 151 G HA3 -0.298 3.672 3.960 0.017 0.000 0.215 151 G C 1.600 176.211 174.900 -0.482 0.000 1.188 151 G CA 0.836 45.553 45.100 -0.639 0.000 0.783 151 G HN 0.526 nan 8.290 nan 0.000 0.537 152 Q N 0.068 119.659 119.800 -0.349 0.000 2.119 152 Q HA 0.031 4.381 4.340 0.017 0.000 0.201 152 Q C 2.637 178.450 176.000 -0.312 0.000 0.972 152 Q CA 1.372 56.889 55.803 -0.476 0.000 0.847 152 Q CB -0.485 27.906 28.738 -0.579 0.000 0.903 152 Q HN 0.386 nan 8.270 nan 0.000 0.433 153 G N 1.246 109.894 108.800 -0.254 0.000 2.446 153 G HA2 -0.283 3.687 3.960 0.017 0.000 0.217 153 G HA3 -0.283 3.687 3.960 0.017 0.000 0.217 153 G C 1.306 176.093 174.900 -0.189 0.000 1.168 153 G CA 0.958 45.950 45.100 -0.180 0.000 0.771 153 G HN 0.395 nan 8.290 nan 0.000 0.551 154 L N 1.335 122.378 121.223 -0.301 0.000 2.056 154 L HA 0.232 4.582 4.340 0.017 0.000 0.207 154 L C 3.050 179.854 176.870 -0.108 0.000 1.078 154 L CA 2.104 56.797 54.840 -0.245 0.000 0.749 154 L CB -0.806 40.991 42.059 -0.437 0.000 0.901 154 L HN 0.230 nan 8.230 nan 0.000 0.433 155 A N -0.672 122.087 122.820 -0.100 0.000 1.908 155 A HA -0.235 4.095 4.320 0.017 0.000 0.218 155 A C 1.998 179.588 177.584 0.010 0.000 1.181 155 A CA 2.026 54.087 52.037 0.040 0.000 0.627 155 A CB -0.861 18.146 19.000 0.012 0.000 0.818 155 A HN 0.546 nan 8.150 nan 0.000 0.445 156 D N -0.395 119.990 120.400 -0.025 0.000 2.144 156 D HA -0.091 4.559 4.640 0.017 0.000 0.200 156 D C 1.967 178.233 176.300 -0.057 0.000 0.978 156 D CA 1.048 55.038 54.000 -0.017 0.000 0.833 156 D CB -0.258 40.512 40.800 -0.049 0.000 0.961 156 D HN 0.449 nan 8.370 nan 0.000 0.470 157 E N 0.245 120.399 120.200 -0.076 0.000 2.072 157 E HA -0.093 4.267 4.350 0.017 0.000 0.191 157 E C 2.104 178.645 176.600 -0.098 0.000 0.985 157 E CA 0.900 57.255 56.400 -0.075 0.000 0.801 157 E CB -0.420 29.239 29.700 -0.069 0.000 0.750 157 E HN 0.246 nan 8.360 nan 0.000 0.452 158 T N 1.632 116.091 114.554 -0.158 0.000 2.746 158 T HA -0.150 4.210 4.350 0.017 0.000 0.267 158 T C 1.882 176.460 174.700 -0.205 0.000 1.039 158 T CA 1.491 63.427 62.100 -0.273 0.000 1.142 158 T CB -0.067 68.389 68.868 -0.687 0.000 0.866 158 T HN 0.156 nan 8.240 nan 0.000 0.444 159 K N 1.310 121.627 120.400 -0.138 0.000 2.020 159 K HA -0.211 4.119 4.320 0.017 0.000 0.212 159 K C 2.377 178.942 176.600 -0.059 0.000 1.050 159 K CA 1.689 57.938 56.287 -0.062 0.000 0.929 159 K CB -0.194 32.307 32.500 0.001 0.000 0.714 159 K HN 0.220 nan 8.250 nan 0.000 0.443 160 K N 0.035 120.399 120.400 -0.061 0.000 2.032 160 K HA -0.179 4.151 4.320 0.017 0.000 0.209 160 K C 2.005 178.582 176.600 -0.039 0.000 1.048 160 K CA 1.538 57.795 56.287 -0.049 0.000 0.927 160 K CB -0.253 32.219 32.500 -0.047 0.000 0.712 160 K HN 0.263 nan 8.250 nan 0.000 0.441 161 A N 0.859 123.653 122.820 -0.043 0.000 1.898 161 A HA -0.051 4.279 4.320 0.017 0.000 0.216 161 A C 2.329 179.901 177.584 -0.019 0.000 1.181 161 A CA 1.775 53.796 52.037 -0.027 0.000 0.620 161 A CB -0.793 18.192 19.000 -0.024 0.000 0.819 161 A HN 0.509 nan 8.150 nan 0.000 0.442 162 A N 0.397 123.198 122.820 -0.032 0.000 1.877 162 A HA -0.202 4.128 4.320 0.017 0.000 0.216 162 A C 1.918 179.501 177.584 -0.001 0.000 1.186 162 A CA 1.872 53.903 52.037 -0.009 0.000 0.620 162 A CB -0.683 18.306 19.000 -0.019 0.000 0.822 162 A HN 0.530 nan 8.150 nan 0.000 0.443 163 N N 0.624 119.317 118.700 -0.012 0.000 2.104 163 N HA -0.135 4.615 4.740 0.017 0.000 0.190 163 N C 1.795 177.301 175.510 -0.008 0.000 1.024 163 N CA 1.730 54.774 53.050 -0.010 0.000 0.853 163 N CB -0.640 37.834 38.487 -0.022 0.000 1.008 163 N HN 0.474 nan 8.380 nan 0.000 0.424 164 A N 0.232 123.045 122.820 -0.011 0.000 2.015 164 A HA 0.142 4.472 4.320 0.017 0.000 0.219 164 A C 1.959 179.540 177.584 -0.004 0.000 1.163 164 A CA 1.586 53.617 52.037 -0.009 0.000 0.646 164 A CB -0.394 18.600 19.000 -0.009 0.000 0.806 164 A HN 0.307 nan 8.150 nan 0.000 0.448 165 A N -2.085 120.734 122.820 -0.001 0.000 2.345 165 A HA 0.461 4.791 4.320 0.017 0.000 0.225 165 A C 1.526 179.111 177.584 0.002 0.000 1.243 165 A CA 1.013 53.050 52.037 0.000 0.000 0.875 165 A CB -0.631 18.372 19.000 0.004 0.000 0.929 165 A HN 1.758 nan 8.150 nan 0.000 0.502 166 G N -1.785 107.017 108.800 0.004 0.000 2.163 166 G HA2 -0.159 3.811 3.960 0.017 0.000 0.213 166 G HA3 -0.159 3.811 3.960 0.017 0.000 0.213 166 G C 0.008 174.919 174.900 0.018 0.000 0.991 166 G CA 0.005 45.109 45.100 0.007 0.000 0.653 166 G HN 0.752 nan 8.290 nan 0.000 0.518 167 V N 1.995 121.924 119.914 0.026 0.000 2.350 167 V HA 0.600 4.730 4.120 0.017 0.000 0.276 167 V C 0.348 176.461 176.094 0.033 0.000 1.028 167 V CA -0.005 62.320 62.300 0.041 0.000 0.860 167 V CB 1.497 33.360 31.823 0.066 0.000 0.990 167 V HN 0.260 nan 8.190 nan 0.000 0.453 168 T N 5.491 120.065 114.554 0.033 0.000 2.756 168 T HA 0.274 4.634 4.350 0.017 0.000 0.290 168 T C 0.062 174.788 174.700 0.044 0.000 0.985 168 T CA -0.507 61.610 62.100 0.029 0.000 0.955 168 T CB 0.700 69.580 68.868 0.020 0.000 0.930 168 T HN 0.846 nan 8.240 nan 0.000 0.451 169 E N 3.141 123.373 120.200 0.054 0.000 2.418 169 E HA 0.024 4.384 4.350 0.017 0.000 0.261 169 E C 1.045 177.687 176.600 0.069 0.000 1.070 169 E CA -0.389 56.057 56.400 0.076 0.000 0.931 169 E CB 0.895 30.662 29.700 0.112 0.000 0.954 169 E HN 0.415 nan 8.360 nan 0.000 0.439 170 V N -0.302 119.653 119.914 0.069 0.000 3.590 170 V HA 0.292 4.422 4.120 0.017 0.000 0.265 170 V C 0.962 177.099 176.094 0.072 0.000 1.239 170 V CA 0.257 62.592 62.300 0.059 0.000 1.117 170 V CB -0.477 31.373 31.823 0.045 0.000 0.818 170 V HN 0.566 nan 8.190 nan 0.000 0.451 171 M N 0.152 119.810 119.600 0.096 0.000 2.433 171 M HA 0.529 5.019 4.480 0.017 0.000 0.290 171 M C -1.916 174.497 176.300 0.189 0.000 1.173 171 M CA -0.504 54.865 55.300 0.114 0.000 0.905 171 M CB 3.359 36.003 32.600 0.073 0.000 1.692 171 M HN 0.189 nan 8.290 nan 0.000 0.462 172 Y N 2.007 122.341 120.300 0.056 0.000 2.315 172 Y HA 0.479 5.039 4.550 0.016 0.000 0.324 172 Y C -1.497 174.447 175.900 0.074 0.000 1.062 172 Y CA -0.374 57.774 58.100 0.080 0.000 1.159 172 Y CB 1.184 39.690 38.460 0.077 0.000 1.145 172 Y HN 0.576 nan 8.280 nan 0.000 0.442 173 E N 3.613 123.653 120.200 -0.267 0.000 2.340 173 E HA 0.531 4.891 4.350 0.017 0.000 0.273 173 E C -1.011 175.262 176.600 -0.545 0.000 0.891 173 E CA -0.966 55.302 56.400 -0.219 0.000 0.757 173 E CB 2.300 31.947 29.700 -0.089 0.000 1.231 173 E HN 0.829 nan 8.360 nan 0.000 0.439 174 G N 0.184 108.681 108.800 -0.504 0.000 2.400 174 G HA2 0.605 4.575 3.960 0.017 0.000 0.333 174 G HA3 0.605 4.575 3.960 0.017 0.000 0.333 174 G C -0.331 174.422 174.900 -0.245 0.000 1.143 174 G CA -0.563 44.074 45.100 -0.770 0.000 0.914 174 G HN 0.257 nan 8.290 nan 0.000 0.480 175 V N -0.698 119.146 119.914 -0.116 0.000 3.001 175 V HA 0.632 4.762 4.120 0.017 0.000 0.314 175 V C -0.655 175.502 176.094 0.106 0.000 1.099 175 V CA -1.645 60.706 62.300 0.085 0.000 0.989 175 V CB 2.149 34.163 31.823 0.320 0.000 1.040 175 V HN 0.591 nan 8.190 nan 0.000 0.434 176 N N 1.169 119.924 118.700 0.091 0.000 2.499 176 N HA 0.402 5.152 4.740 0.017 0.000 0.281 176 N C -0.288 175.294 175.510 0.120 0.000 1.098 176 N CA -0.297 52.801 53.050 0.080 0.000 0.979 176 N CB 1.941 40.447 38.487 0.031 0.000 1.121 176 N HN 0.657 nan 8.380 nan 0.000 0.466 177 V N 1.531 121.520 119.914 0.126 0.000 2.617 177 V HA 0.159 4.289 4.120 0.017 0.000 0.304 177 V C 1.539 177.683 176.094 0.083 0.000 1.040 177 V CA 1.456 63.838 62.300 0.136 0.000 1.149 177 V CB 0.252 32.147 31.823 0.120 0.000 0.914 177 V HN 1.076 nan 8.190 nan 0.000 0.487 178 G N 3.965 112.811 108.800 0.077 0.000 2.254 178 G HA2 -0.182 3.788 3.960 0.017 0.000 0.225 178 G HA3 -0.182 3.788 3.960 0.017 0.000 0.225 178 G C -0.040 174.848 174.900 -0.020 0.000 1.003 178 G CA 0.005 45.123 45.100 0.029 0.000 0.622 178 G HN 0.662 nan 8.290 nan 0.000 0.507 179 D N 0.487 120.861 120.400 -0.043 0.000 2.382 179 D HA 0.556 5.206 4.640 0.017 0.000 0.245 179 D C 1.284 177.385 176.300 -0.331 0.000 1.120 179 D CA 0.211 54.095 54.000 -0.192 0.000 0.890 179 D CB 1.032 41.689 40.800 -0.240 0.000 1.201 179 D HN 0.423 nan 8.370 nan 0.000 0.433 180 K N 0.419 120.569 120.400 -0.418 0.000 2.529 180 K HA 0.052 4.382 4.320 0.017 0.000 0.215 180 K C -0.338 176.002 176.600 -0.433 0.000 1.286 180 K CA -0.283 55.801 56.287 -0.340 0.000 0.997 180 K CB 1.115 33.540 32.500 -0.126 0.000 1.063 180 K HN 0.216 nan 8.250 nan 0.000 0.590 181 D N 0.254 120.334 120.400 -0.533 0.000 2.412 181 D HA 0.154 4.804 4.640 0.017 0.000 0.224 181 D C -0.531 175.468 176.300 -0.502 0.000 1.093 181 D CA -0.480 53.303 54.000 -0.362 0.000 0.850 181 D CB 0.383 41.054 40.800 -0.215 0.000 1.046 181 D HN -0.066 nan 8.370 nan 0.000 0.507 182 F N 1.447 121.344 119.950 -0.088 0.000 2.647 182 F HA 0.060 4.597 4.527 0.017 0.000 0.300 182 F C 2.335 178.087 175.800 -0.080 0.000 1.106 182 F CA -0.288 57.654 58.000 -0.095 0.000 1.313 182 F CB 0.081 38.998 39.000 -0.138 0.000 1.007 182 F HN 0.291 nan 8.300 nan 0.000 0.536 183 S N 0.440 116.162 115.700 0.036 0.000 2.359 183 S HA -0.268 4.212 4.470 0.017 0.000 0.224 183 S C 2.395 177.003 174.600 0.013 0.000 1.035 183 S CA 1.158 59.367 58.200 0.015 0.000 1.018 183 S CB -0.768 62.424 63.200 -0.013 0.000 0.876 183 S HN 0.292 nan 8.310 nan 0.000 0.448 184 A N 1.832 124.653 122.820 0.002 0.000 1.902 184 A HA 0.086 4.416 4.320 0.017 0.000 0.217 184 A C 2.272 179.867 177.584 0.018 0.000 1.181 184 A CA 1.577 53.615 52.037 0.003 0.000 0.623 184 A CB -0.928 18.066 19.000 -0.010 0.000 0.818 184 A HN 0.518 nan 8.150 nan 0.000 0.443 185 L N -0.051 121.198 121.223 0.043 0.000 2.046 185 L HA -0.096 4.254 4.340 0.017 0.000 0.208 185 L C 2.209 179.094 176.870 0.026 0.000 1.077 185 L CA 1.725 56.595 54.840 0.050 0.000 0.747 185 L CB -0.405 41.718 42.059 0.107 0.000 0.896 185 L HN 0.435 nan 8.230 nan 0.000 0.432 186 I N -1.290 119.296 120.570 0.027 0.000 2.252 186 I HA -0.275 3.905 4.170 0.017 0.000 0.245 186 I C 2.362 178.475 176.117 -0.007 0.000 1.102 186 I CA 1.261 62.557 61.300 -0.006 0.000 1.385 186 I CB -0.354 37.639 38.000 -0.011 0.000 1.064 186 I HN 0.204 nan 8.210 nan 0.000 0.414 187 S N 0.385 116.085 115.700 0.000 0.000 2.368 187 S HA -0.226 4.254 4.470 0.017 0.000 0.225 187 S C 2.015 176.615 174.600 0.000 0.000 1.030 187 S CA 1.321 59.520 58.200 -0.002 0.000 0.999 187 S CB -0.216 62.983 63.200 -0.002 0.000 0.844 187 S HN 0.356 nan 8.310 nan 0.000 0.459 188 K N 0.888 121.291 120.400 0.005 0.000 2.057 188 K HA -0.033 4.297 4.320 0.017 0.000 0.207 188 K C 2.141 178.745 176.600 0.007 0.000 1.049 188 K CA 1.237 57.529 56.287 0.008 0.000 0.931 188 K CB -0.200 32.308 32.500 0.013 0.000 0.714 188 K HN 0.328 nan 8.250 nan 0.000 0.440 189 M N 0.545 120.146 119.600 0.002 0.000 2.159 189 M HA -0.161 4.329 4.480 0.017 0.000 0.263 189 M C 2.054 178.351 176.300 -0.005 0.000 1.063 189 M CA 1.566 56.865 55.300 -0.002 0.000 1.110 189 M CB -0.148 32.444 32.600 -0.014 0.000 1.374 189 M HN 0.084 nan 8.290 nan 0.000 0.411 190 K N 0.217 120.612 120.400 -0.008 0.000 2.026 190 K HA -0.166 4.164 4.320 0.017 0.000 0.208 190 K C 1.885 178.484 176.600 -0.002 0.000 1.048 190 K CA 1.271 57.553 56.287 -0.008 0.000 0.929 190 K CB -0.240 32.254 32.500 -0.010 0.000 0.713 190 K HN 0.378 nan 8.250 nan 0.000 0.439 191 E N 0.170 120.371 120.200 0.001 0.000 2.160 191 E HA -0.176 4.184 4.350 0.017 0.000 0.195 191 E C 1.598 178.203 176.600 0.007 0.000 0.991 191 E CA 0.996 57.398 56.400 0.004 0.000 0.810 191 E CB 0.024 29.727 29.700 0.005 0.000 0.742 191 E HN 0.306 nan 8.360 nan 0.000 0.466 192 A N -0.325 122.501 122.820 0.009 0.000 2.218 192 A HA 0.217 4.547 4.320 0.017 0.000 0.209 192 A C 1.587 179.178 177.584 0.012 0.000 1.168 192 A CA 0.897 52.942 52.037 0.013 0.000 0.804 192 A CB -0.051 18.960 19.000 0.018 0.000 0.834 192 A HN 0.331 nan 8.150 nan 0.000 0.482 193 G N -0.876 107.928 108.800 0.007 0.000 2.160 193 G HA2 -0.202 3.768 3.960 0.017 0.000 0.251 193 G HA3 -0.202 3.768 3.960 0.017 0.000 0.251 193 G C 0.210 175.113 174.900 0.005 0.000 1.008 193 G CA 0.153 45.257 45.100 0.007 0.000 0.724 193 G HN 0.763 nan 8.290 nan 0.000 0.514 194 V N 1.086 121.001 119.914 0.001 0.000 2.617 194 V HA 0.334 4.464 4.120 0.017 0.000 0.304 194 V C 1.577 177.659 176.094 -0.020 0.000 1.040 194 V CA 1.466 63.763 62.300 -0.004 0.000 1.149 194 V CB 1.394 33.214 31.823 -0.006 0.000 0.914 194 V HN 1.042 nan 8.190 nan 0.000 0.487 195 S N 3.984 119.666 115.700 -0.029 0.000 2.632 195 S HA 0.383 4.863 4.470 0.017 0.000 0.237 195 S C 0.065 174.598 174.600 -0.113 0.000 1.037 195 S CA -0.262 57.905 58.200 -0.055 0.000 1.009 195 S CB 0.528 63.708 63.200 -0.034 0.000 0.974 195 S HN 0.400 nan 8.310 nan 0.000 0.544 196 I N 2.385 122.891 120.570 -0.106 0.000 2.534 196 I HA 0.490 4.670 4.170 0.017 0.000 0.288 196 I C -1.190 174.898 176.117 -0.048 0.000 1.077 196 I CA -0.897 60.314 61.300 -0.148 0.000 1.051 196 I CB 1.967 39.837 38.000 -0.218 0.000 1.234 196 I HN 0.184 nan 8.210 nan 0.000 0.425 197 I N 6.374 126.918 120.570 -0.044 0.000 2.354 197 I HA 0.236 4.416 4.170 0.017 0.000 0.286 197 I C -0.773 175.385 176.117 0.068 0.000 1.007 197 I CA -0.791 60.511 61.300 0.004 0.000 1.167 197 I CB 1.276 39.239 38.000 -0.063 0.000 1.320 197 I HN 0.437 nan 8.210 nan 0.000 0.458 198 Y N 7.207 127.533 120.300 0.043 0.000 2.350 198 Y HA 0.206 4.766 4.550 0.016 0.000 0.340 198 Y C -0.674 175.304 175.900 0.129 0.000 1.006 198 Y CA -0.339 57.806 58.100 0.075 0.000 1.166 198 Y CB 0.966 39.463 38.460 0.061 0.000 1.168 198 Y HN 0.586 nan 8.280 nan 0.000 0.502 199 W N 7.867 128.729 121.300 -0.730 0.000 2.361 199 W HA 0.531 5.202 4.660 0.017 0.000 0.314 199 W C -0.985 175.221 176.519 -0.522 0.000 1.041 199 W CA -1.173 55.888 57.345 -0.474 0.000 1.241 199 W CB 1.493 30.736 29.460 -0.362 0.000 1.279 199 W HN 0.878 nan 8.180 nan 0.000 0.436 200 G N 3.691 111.917 108.800 -0.956 0.000 2.696 200 G HA2 0.515 4.485 3.960 0.017 0.000 0.329 200 G HA3 0.515 4.485 3.960 0.017 0.000 0.329 200 G C -0.110 173.942 174.900 -1.414 0.000 0.973 200 G CA 0.246 44.792 45.100 -0.922 0.000 1.257 200 G HN 0.821 nan 8.290 nan 0.000 0.456 201 G N 0.728 108.771 108.800 -1.262 0.000 2.336 201 G HA2 0.380 4.350 3.960 0.017 0.000 0.286 201 G HA3 0.380 4.350 3.960 0.017 0.000 0.286 201 G C -0.913 174.064 174.900 0.128 0.000 1.269 201 G CA -0.910 43.789 45.100 -0.667 0.000 0.873 201 G HN 0.563 nan 8.290 nan 0.000 0.494 202 L N -0.638 120.865 121.223 0.466 0.000 2.421 202 L HA 0.486 4.836 4.340 0.017 0.000 0.267 202 L C 1.909 179.066 176.870 0.478 0.000 1.036 202 L CA -0.484 54.627 54.840 0.453 0.000 0.829 202 L CB 1.370 43.641 42.059 0.354 0.000 1.437 202 L HN 0.978 nan 8.230 nan 0.000 0.488 203 H N -2.396 116.875 119.070 0.336 0.000 2.428 203 H HA -0.046 4.520 4.556 0.017 0.000 0.296 203 H C 1.481 176.855 175.328 0.076 0.000 1.062 203 H CA 1.422 57.588 56.048 0.197 0.000 1.350 203 H CB -0.353 29.554 29.762 0.241 0.000 1.403 203 H HN 0.523 nan 8.280 nan 0.000 0.533 204 T N 0.768 114.914 114.554 -0.680 0.000 2.622 204 T HA -0.155 4.205 4.350 0.017 0.000 0.266 204 T C 1.684 176.251 174.700 -0.222 0.000 1.047 204 T CA 1.875 63.693 62.100 -0.469 0.000 1.159 204 T CB -0.199 68.472 68.868 -0.330 0.000 0.863 204 T HN 0.407 nan 8.240 nan 0.000 0.422 205 E N 1.163 121.277 120.200 -0.143 0.000 2.106 205 E HA 0.073 4.433 4.350 0.017 0.000 0.192 205 E C 2.366 178.493 176.600 -0.788 0.000 0.984 205 E CA 0.990 57.209 56.400 -0.301 0.000 0.806 205 E CB -0.541 29.089 29.700 -0.117 0.000 0.750 205 E HN 0.474 nan 8.360 nan 0.000 0.458 206 A N 0.635 122.995 122.820 -0.766 0.000 1.883 206 A HA -0.133 4.197 4.320 0.017 0.000 0.217 206 A C 2.464 179.714 177.584 -0.558 0.000 1.186 206 A CA 1.940 53.453 52.037 -0.873 0.000 0.624 206 A CB -1.341 17.390 19.000 -0.448 0.000 0.822 206 A HN 0.368 nan 8.150 nan 0.000 0.444 207 G N -0.417 108.167 108.800 -0.359 0.000 2.422 207 G HA2 -0.132 3.838 3.960 0.017 0.000 0.218 207 G HA3 -0.132 3.838 3.960 0.017 0.000 0.218 207 G C 1.561 176.305 174.900 -0.260 0.000 1.146 207 G CA 1.016 45.950 45.100 -0.276 0.000 0.769 207 G HN 0.435 nan 8.290 nan 0.000 0.547 208 L N -0.041 121.031 121.223 -0.252 0.000 2.056 208 L HA 0.013 4.363 4.340 0.017 0.000 0.207 208 L C 2.833 179.556 176.870 -0.244 0.000 1.078 208 L CA 0.652 55.401 54.840 -0.152 0.000 0.749 208 L CB -0.322 41.760 42.059 0.038 0.000 0.901 208 L HN 0.185 nan 8.230 nan 0.000 0.433 209 I N -0.207 120.036 120.570 -0.544 0.000 2.179 209 I HA -0.319 3.861 4.170 0.017 0.000 0.242 209 I C 2.426 178.320 176.117 -0.372 0.000 1.088 209 I CA 1.504 62.443 61.300 -0.601 0.000 1.357 209 I CB -0.194 37.258 38.000 -0.914 0.000 1.051 209 I HN 0.157 nan 8.210 nan 0.000 0.409 210 I N 0.281 120.631 120.570 -0.367 0.000 2.163 210 I HA -0.334 3.846 4.170 0.017 0.000 0.243 210 I C 2.809 178.800 176.117 -0.209 0.000 1.085 210 I CA 1.458 62.589 61.300 -0.281 0.000 1.347 210 I CB -0.397 37.421 38.000 -0.304 0.000 1.044 210 I HN 0.192 nan 8.210 nan 0.000 0.408 211 R N 0.743 121.129 120.500 -0.190 0.000 2.066 211 R HA -0.197 4.153 4.340 0.017 0.000 0.232 211 R C 2.324 178.563 176.300 -0.102 0.000 1.131 211 R CA 1.607 57.627 56.100 -0.134 0.000 0.955 211 R CB -0.114 30.119 30.300 -0.112 0.000 0.851 211 R HN 0.411 nan 8.270 nan 0.000 0.432 212 Q N -0.502 119.242 119.800 -0.094 0.000 2.167 212 Q HA -0.074 4.276 4.340 0.017 0.000 0.202 212 Q C 2.089 178.048 176.000 -0.067 0.000 0.970 212 Q CA 1.345 57.113 55.803 -0.057 0.000 0.855 212 Q CB -0.016 28.716 28.738 -0.009 0.000 0.911 212 Q HN 0.424 nan 8.270 nan 0.000 0.438 213 A N 1.240 123.999 122.820 -0.102 0.000 1.902 213 A HA -0.139 4.191 4.320 0.017 0.000 0.217 213 A C 2.313 179.850 177.584 -0.078 0.000 1.181 213 A CA 1.593 53.573 52.037 -0.094 0.000 0.623 213 A CB -0.815 18.108 19.000 -0.127 0.000 0.818 213 A HN 0.394 nan 8.150 nan 0.000 0.443 214 A N -0.032 122.735 122.820 -0.087 0.000 1.877 214 A HA -0.225 4.105 4.320 0.017 0.000 0.216 214 A C 1.850 179.402 177.584 -0.053 0.000 1.186 214 A CA 2.245 54.239 52.037 -0.072 0.000 0.620 214 A CB -0.796 18.154 19.000 -0.083 0.000 0.822 214 A HN 0.570 nan 8.150 nan 0.000 0.443 215 D N -0.929 119.440 120.400 -0.051 0.000 2.144 215 D HA -0.148 4.502 4.640 0.017 0.000 0.199 215 D C 1.986 178.268 176.300 -0.031 0.000 0.984 215 D CA 1.391 55.368 54.000 -0.038 0.000 0.834 215 D CB -0.119 40.660 40.800 -0.036 0.000 0.955 215 D HN 0.576 nan 8.370 nan 0.000 0.465 216 Q N -1.130 118.651 119.800 -0.033 0.000 2.403 216 Q HA 0.200 4.550 4.340 0.017 0.000 0.203 216 Q C 0.947 176.932 176.000 -0.025 0.000 0.932 216 Q CA 0.449 56.237 55.803 -0.026 0.000 0.945 216 Q CB 0.728 29.451 28.738 -0.024 0.000 1.045 216 Q HN 0.398 nan 8.270 nan 0.000 0.511 217 G N 1.716 110.499 108.800 -0.029 0.000 2.160 217 G HA2 -0.251 3.719 3.960 0.017 0.000 0.244 217 G HA3 -0.251 3.719 3.960 0.017 0.000 0.244 217 G C -0.389 174.495 174.900 -0.027 0.000 1.022 217 G CA -0.014 45.071 45.100 -0.025 0.000 0.741 217 G HN 0.278 nan 8.290 nan 0.000 0.508 218 L N 1.173 122.374 121.223 -0.036 0.000 2.295 218 L HA 0.632 4.982 4.340 0.017 0.000 0.288 218 L C 0.826 177.670 176.870 -0.045 0.000 1.079 218 L CA -1.114 53.703 54.840 -0.039 0.000 0.830 218 L CB 0.310 42.341 42.059 -0.047 0.000 1.200 218 L HN 0.292 nan 8.230 nan 0.000 0.438 219 K N 4.782 125.161 120.400 -0.035 0.000 2.127 219 K HA 0.694 5.024 4.320 0.017 0.000 0.261 219 K C -0.631 175.942 176.600 -0.045 0.000 1.129 219 K CA -0.088 56.178 56.287 -0.035 0.000 0.993 219 K CB 0.339 32.827 32.500 -0.020 0.000 1.410 219 K HN 0.573 nan 8.250 nan 0.000 0.380 220 A N 2.745 125.527 122.820 -0.064 0.000 2.449 220 A HA 0.437 4.767 4.320 0.017 0.000 0.302 220 A C -1.303 176.221 177.584 -0.099 0.000 1.048 220 A CA -1.019 50.968 52.037 -0.082 0.000 0.708 220 A CB 1.344 20.295 19.000 -0.082 0.000 1.274 220 A HN 0.633 nan 8.150 nan 0.000 0.410 221 K N 2.130 122.456 120.400 -0.122 0.000 2.201 221 K HA 0.533 4.863 4.320 0.017 0.000 0.278 221 K C -1.152 175.374 176.600 -0.123 0.000 1.027 221 K CA -0.438 55.778 56.287 -0.118 0.000 0.909 221 K CB 0.857 33.274 32.500 -0.137 0.000 1.062 221 K HN 0.699 nan 8.250 nan 0.000 0.465 222 L N 5.094 126.249 121.223 -0.114 0.000 2.305 222 L HA 0.329 4.679 4.340 0.017 0.000 0.281 222 L C -1.212 175.623 176.870 -0.058 0.000 1.085 222 L CA -0.526 54.247 54.840 -0.113 0.000 0.813 222 L CB 1.280 43.230 42.059 -0.183 0.000 1.157 222 L HN 0.361 nan 8.230 nan 0.000 0.436 223 V N 4.835 124.731 119.914 -0.030 0.000 2.540 223 V HA 0.651 4.781 4.120 0.017 0.000 0.302 223 V C -0.160 175.829 176.094 -0.174 0.000 1.035 223 V CA -0.230 62.084 62.300 0.023 0.000 0.873 223 V CB 1.472 33.416 31.823 0.202 0.000 0.992 223 V HN 0.906 nan 8.190 nan 0.000 0.428 224 S N 2.435 118.066 115.700 -0.114 0.000 2.998 224 S HA 0.914 5.394 4.470 0.017 0.000 0.321 224 S C 0.043 174.615 174.600 -0.046 0.000 1.171 224 S CA 0.240 58.296 58.200 -0.240 0.000 0.882 224 S CB 1.699 64.904 63.200 0.008 0.000 1.301 224 S HN 1.017 nan 8.310 nan 0.000 0.629 225 G N 0.097 108.898 108.800 0.002 0.000 3.212 225 G HA2 0.321 4.291 3.960 0.017 0.000 0.188 225 G HA3 0.321 4.291 3.960 0.017 0.000 0.188 225 G C 0.021 175.018 174.900 0.162 0.000 1.254 225 G CA 0.335 45.491 45.100 0.094 0.000 0.957 225 G HN 0.761 nan 8.290 nan 0.000 0.596 226 D N -0.327 120.207 120.400 0.223 0.000 2.351 226 D HA -0.042 4.608 4.640 0.017 0.000 0.216 226 D C 1.863 178.284 176.300 0.203 0.000 0.968 226 D CA 1.055 55.237 54.000 0.304 0.000 0.899 226 D CB -0.414 40.663 40.800 0.462 0.000 0.907 226 D HN 0.446 nan 8.370 nan 0.000 0.514 227 G N 1.537 110.447 108.800 0.185 0.000 2.679 227 G HA2 0.001 3.971 3.960 0.017 0.000 0.212 227 G HA3 0.001 3.971 3.960 0.017 0.000 0.212 227 G C 1.682 176.751 174.900 0.283 0.000 1.137 227 G CA 0.473 45.647 45.100 0.122 0.000 0.787 227 G HN 0.561 nan 8.290 nan 0.000 0.534 228 I N -1.156 119.586 120.570 0.288 0.000 4.025 228 I HA 0.293 4.473 4.170 0.017 0.000 0.336 228 I C 0.647 176.971 176.117 0.346 0.000 1.390 228 I CA -0.405 61.108 61.300 0.354 0.000 1.099 228 I CB 0.866 38.998 38.000 0.219 0.000 1.049 228 I HN -0.108 nan 8.210 nan 0.000 0.394 229 V N 0.115 120.133 119.914 0.174 0.000 1.973 229 V HA 0.419 4.549 4.120 0.017 0.000 0.255 229 V C 0.197 176.275 176.094 -0.027 0.000 1.605 229 V CA 0.107 62.231 62.300 -0.293 0.000 1.542 229 V CB -1.514 29.542 31.823 -1.278 0.000 1.504 229 V HN 0.419 nan 8.190 nan 0.000 0.505 230 S N 2.170 117.924 115.700 0.090 0.000 2.546 230 S HA 0.332 4.812 4.470 0.017 0.000 0.274 230 S C 0.892 175.542 174.600 0.084 0.000 1.121 230 S CA -0.326 57.760 58.200 -0.190 0.000 0.887 230 S CB 1.873 64.555 63.200 -0.863 0.000 1.094 230 S HN 0.671 nan 8.310 nan 0.000 0.474 231 N N 2.011 120.720 118.700 0.015 0.000 2.258 231 N HA -0.159 4.591 4.740 0.017 0.000 0.187 231 N C 0.725 176.257 175.510 0.037 0.000 1.012 231 N CA 1.424 54.521 53.050 0.079 0.000 0.870 231 N CB -0.043 38.427 38.487 -0.029 0.000 0.977 231 N HN 0.629 nan 8.380 nan 0.000 0.434 232 E N 0.989 121.132 120.200 -0.095 0.000 2.265 232 E HA -0.156 4.204 4.350 0.017 0.000 0.196 232 E C 1.946 178.575 176.600 0.047 0.000 0.996 232 E CA 0.210 56.577 56.400 -0.054 0.000 0.832 232 E CB -0.372 29.248 29.700 -0.132 0.000 0.756 232 E HN 0.422 nan 8.360 nan 0.000 0.491 233 L N 0.904 122.141 121.223 0.023 0.000 2.012 233 L HA -0.136 4.214 4.340 0.017 0.000 0.210 233 L C 2.193 178.972 176.870 -0.151 0.000 1.073 233 L CA 2.159 56.966 54.840 -0.055 0.000 0.748 233 L CB -0.596 41.293 42.059 -0.283 0.000 0.891 233 L HN 0.060 nan 8.230 nan 0.000 0.431 234 A N -1.568 121.206 122.820 -0.077 0.000 1.930 234 A HA -0.158 4.172 4.320 0.017 0.000 0.217 234 A C 2.363 179.950 177.584 0.005 0.000 1.175 234 A CA 1.828 53.857 52.037 -0.012 0.000 0.627 234 A CB -0.860 18.276 19.000 0.227 0.000 0.815 234 A HN 0.541 nan 8.150 nan 0.000 0.443 235 S N -0.208 115.506 115.700 0.024 0.000 2.382 235 S HA -0.083 4.397 4.470 0.017 0.000 0.228 235 S C 1.782 176.380 174.600 -0.003 0.000 1.027 235 S CA 1.463 59.674 58.200 0.019 0.000 0.991 235 S CB -0.406 62.807 63.200 0.022 0.000 0.823 235 S HN 0.565 nan 8.310 nan 0.000 0.469 236 I N 1.259 121.821 120.570 -0.014 0.000 2.277 236 I HA -0.090 4.090 4.170 0.017 0.000 0.243 236 I C 2.616 178.686 176.117 -0.077 0.000 1.094 236 I CA 1.056 62.335 61.300 -0.036 0.000 1.393 236 I CB -0.378 37.601 38.000 -0.034 0.000 1.078 236 I HN 0.259 nan 8.210 nan 0.000 0.417 237 A N 0.410 123.158 122.820 -0.121 0.000 2.016 237 A HA 0.280 4.610 4.320 0.017 0.000 0.217 237 A C 1.546 179.044 177.584 -0.144 0.000 1.162 237 A CA 1.035 52.971 52.037 -0.169 0.000 0.662 237 A CB -0.843 18.001 19.000 -0.259 0.000 0.812 237 A HN 0.534 nan 8.150 nan 0.000 0.450 238 G N -0.524 108.212 108.800 -0.106 0.000 2.645 238 G HA2 -0.278 3.692 3.960 0.017 0.000 0.239 238 G HA3 -0.278 3.692 3.960 0.017 0.000 0.239 238 G C 0.141 174.948 174.900 -0.156 0.000 1.331 238 G CA 0.211 45.266 45.100 -0.075 0.000 0.890 238 G HN 0.192 nan 8.290 nan 0.000 0.572 239 D N 0.389 120.723 120.400 -0.111 0.000 2.265 239 D HA 0.065 4.715 4.640 0.017 0.000 0.208 239 D C 2.631 178.717 176.300 -0.357 0.000 0.977 239 D CA 1.794 55.666 54.000 -0.212 0.000 0.871 239 D CB -0.601 40.205 40.800 0.009 0.000 0.925 239 D HN 0.928 nan 8.370 nan 0.000 0.485 240 A N 0.453 123.127 122.820 -0.243 0.000 2.178 240 A HA -0.103 4.227 4.320 0.017 0.000 0.218 240 A C 2.280 179.687 177.584 -0.295 0.000 1.157 240 A CA 0.612 52.516 52.037 -0.223 0.000 0.689 240 A CB -0.509 18.391 19.000 -0.167 0.000 0.787 240 A HN 0.205 nan 8.150 nan 0.000 0.465 241 V N 0.301 119.969 119.914 -0.410 0.000 2.759 241 V HA -0.121 4.009 4.120 0.017 0.000 0.256 241 V C 1.093 176.973 176.094 -0.356 0.000 1.080 241 V CA 1.334 63.374 62.300 -0.434 0.000 1.101 241 V CB -0.579 30.954 31.823 -0.483 0.000 0.698 241 V HN 0.722 nan 8.190 nan 0.000 0.477 242 E N -0.434 119.468 120.200 -0.496 0.000 2.558 242 E HA 0.251 4.611 4.350 0.017 0.000 0.255 242 E C 1.159 177.753 176.600 -0.010 0.000 0.968 242 E CA 0.789 57.066 56.400 -0.204 0.000 0.939 242 E CB 0.033 29.646 29.700 -0.145 0.000 0.921 242 E HN 0.548 nan 8.360 nan 0.000 0.477 243 G N 3.236 112.114 108.800 0.130 0.000 2.213 243 G HA2 -0.262 3.708 3.960 0.017 0.000 0.236 243 G HA3 -0.262 3.708 3.960 0.017 0.000 0.236 243 G C 0.430 175.413 174.900 0.137 0.000 0.991 243 G CA 0.153 45.333 45.100 0.132 0.000 0.629 243 G HN 0.643 nan 8.290 nan 0.000 0.517 244 T N 1.899 116.515 114.554 0.103 0.000 2.946 244 T HA 0.452 4.812 4.350 0.017 0.000 0.311 244 T C 0.561 175.433 174.700 0.285 0.000 1.063 244 T CA 0.500 62.639 62.100 0.065 0.000 1.139 244 T CB 0.848 69.586 68.868 -0.217 0.000 0.994 244 T HN 0.401 nan 8.240 nan 0.000 0.547 245 L N 4.221 125.569 121.223 0.207 0.000 2.342 245 L HA 0.658 5.008 4.340 0.017 0.000 0.271 245 L C 0.239 177.242 176.870 0.222 0.000 1.008 245 L CA -1.010 53.970 54.840 0.233 0.000 0.818 245 L CB 1.421 43.555 42.059 0.124 0.000 1.296 245 L HN 0.762 nan 8.230 nan 0.000 0.427 246 N N -0.452 118.404 118.700 0.259 0.000 2.598 246 N HA 0.271 5.021 4.740 0.017 0.000 0.263 246 N C -1.198 174.466 175.510 0.257 0.000 1.254 246 N CA -0.637 52.545 53.050 0.221 0.000 0.863 246 N CB 2.107 40.745 38.487 0.251 0.000 1.586 246 N HN 0.491 nan 8.380 nan 0.000 0.491 247 T N -1.203 113.488 114.554 0.228 0.000 2.909 247 T HA 0.683 5.043 4.350 0.017 0.000 0.289 247 T C -0.465 174.510 174.700 0.458 0.000 1.005 247 T CA -0.300 61.993 62.100 0.321 0.000 1.084 247 T CB 0.640 69.613 68.868 0.176 0.000 0.975 247 T HN 0.496 nan 8.240 nan 0.000 0.509 248 F N -0.349 119.860 119.950 0.432 0.000 2.741 248 F HA 0.586 5.124 4.527 0.018 0.000 0.311 248 F C 0.239 176.261 175.800 0.370 0.000 1.149 248 F CA -0.586 57.593 58.000 0.298 0.000 0.930 248 F CB 0.827 39.672 39.000 -0.257 0.000 1.312 248 F HN 0.988 nan 8.300 nan 0.000 0.450 249 G N 1.925 110.287 108.800 -0.730 0.000 2.570 249 G HA2 0.443 4.413 3.960 0.017 0.000 0.276 249 G HA3 0.443 4.413 3.960 0.017 0.000 0.276 249 G C -2.760 172.077 174.900 -0.105 0.000 1.346 249 G CA -1.266 43.520 45.100 -0.522 0.000 1.034 249 G HN 0.428 nan 8.290 nan 0.000 0.512 250 P HA 0.057 nan 4.420 nan 0.000 0.266 250 P C -0.555 176.893 177.300 0.245 0.000 1.193 250 P CA 0.013 63.191 63.100 0.130 0.000 0.770 250 P CB 0.557 32.274 31.700 0.028 0.000 0.836 251 D N 4.035 124.651 120.400 0.361 0.000 2.365 251 D HA 0.082 4.732 4.640 0.017 0.000 0.237 251 D C -1.440 174.975 176.300 0.192 0.000 1.190 251 D CA -2.210 52.019 54.000 0.382 0.000 0.867 251 D CB 0.494 41.534 40.800 0.400 0.000 1.050 251 D HN 0.177 nan 8.370 nan 0.000 0.491 252 P HA -0.084 nan 4.420 nan 0.000 0.229 252 P C 1.154 178.468 177.300 0.024 0.000 1.160 252 P CA 0.738 63.852 63.100 0.023 0.000 0.777 252 P CB -0.116 31.540 31.700 -0.074 0.000 0.814 253 T N -2.741 111.842 114.554 0.048 0.000 3.051 253 T HA -0.026 4.334 4.350 0.017 0.000 0.269 253 T C 1.649 176.353 174.700 0.008 0.000 1.127 253 T CA 0.705 62.813 62.100 0.012 0.000 1.107 253 T CB -1.024 67.839 68.868 -0.009 0.000 0.898 253 T HN 0.091 nan 8.240 nan 0.000 0.517 254 L N -0.516 120.722 121.223 0.025 0.000 2.567 254 L HA 0.301 4.651 4.340 0.017 0.000 0.225 254 L C 1.153 178.028 176.870 0.007 0.000 1.119 254 L CA -0.315 54.534 54.840 0.015 0.000 0.871 254 L CB -0.126 41.952 42.059 0.032 0.000 1.036 254 L HN 0.060 nan 8.230 nan 0.000 0.459 255 R N 1.104 121.606 120.500 0.004 0.000 2.401 255 R HA 0.072 4.422 4.340 0.017 0.000 0.299 255 R C -1.450 174.845 176.300 -0.008 0.000 1.064 255 R CA -1.464 54.632 56.100 -0.006 0.000 1.000 255 R CB 0.338 30.628 30.300 -0.016 0.000 0.973 255 R HN -0.143 nan 8.270 nan 0.000 0.438 256 P HA -0.229 nan 4.420 nan 0.000 0.216 256 P C 0.675 177.970 177.300 -0.008 0.000 1.150 256 P CA 1.225 64.321 63.100 -0.008 0.000 0.837 256 P CB 0.179 31.874 31.700 -0.007 0.000 0.786 257 E N -0.944 119.251 120.200 -0.009 0.000 2.409 257 E HA -0.121 4.239 4.350 0.017 0.000 0.198 257 E C 0.735 177.326 176.600 -0.014 0.000 1.024 257 E CA 0.862 57.257 56.400 -0.008 0.000 0.861 257 E CB -1.009 28.689 29.700 -0.005 0.000 0.788 257 E HN 0.310 nan 8.360 nan 0.000 0.521 258 N N 1.087 119.775 118.700 -0.019 0.000 2.270 258 N HA 0.022 4.772 4.740 0.017 0.000 0.198 258 N C 1.309 176.811 175.510 -0.013 0.000 1.117 258 N CA 0.124 53.157 53.050 -0.028 0.000 0.845 258 N CB 0.383 38.848 38.487 -0.036 0.000 0.980 258 N HN 0.272 nan 8.380 nan 0.000 0.486 259 K N 1.550 121.945 120.400 -0.009 0.000 2.009 259 K HA -0.176 4.154 4.320 0.017 0.000 0.210 259 K C 1.727 178.328 176.600 0.001 0.000 1.049 259 K CA 1.409 57.694 56.287 -0.003 0.000 0.929 259 K CB 0.115 32.612 32.500 -0.005 0.000 0.714 259 K HN 0.170 nan 8.250 nan 0.000 0.440 260 E N 0.289 120.486 120.200 -0.005 0.000 2.072 260 E HA -0.201 4.159 4.350 0.017 0.000 0.191 260 E C 2.103 178.696 176.600 -0.011 0.000 0.985 260 E CA 0.879 57.274 56.400 -0.008 0.000 0.801 260 E CB -0.072 29.621 29.700 -0.013 0.000 0.750 260 E HN 0.266 nan 8.360 nan 0.000 0.452 261 L N 0.577 121.788 121.223 -0.021 0.000 2.046 261 L HA -0.144 4.206 4.340 0.017 0.000 0.208 261 L C 2.240 179.168 176.870 0.097 0.000 1.077 261 L CA 1.409 56.227 54.840 -0.037 0.000 0.747 261 L CB -0.496 41.499 42.059 -0.105 0.000 0.896 261 L HN 0.061 nan 8.230 nan 0.000 0.432 262 V N -0.293 119.695 119.914 0.123 0.000 2.358 262 V HA -0.267 3.863 4.120 0.017 0.000 0.246 262 V C 2.507 178.694 176.094 0.155 0.000 1.047 262 V CA 1.937 64.350 62.300 0.189 0.000 1.035 262 V CB -0.624 31.243 31.823 0.074 0.000 0.658 262 V HN 0.502 nan 8.190 nan 0.000 0.452 263 E N -0.077 120.167 120.200 0.073 0.000 2.110 263 E HA -0.276 4.084 4.350 0.017 0.000 0.193 263 E C 2.265 178.894 176.600 0.048 0.000 0.988 263 E CA 1.383 57.812 56.400 0.047 0.000 0.804 263 E CB -0.134 29.576 29.700 0.017 0.000 0.745 263 E HN 0.540 nan 8.360 nan 0.000 0.458 264 K N 0.304 120.715 120.400 0.017 0.000 2.057 264 K HA -0.155 4.175 4.320 0.017 0.000 0.206 264 K C 1.816 178.400 176.600 -0.027 0.000 1.050 264 K CA 1.114 57.372 56.287 -0.048 0.000 0.935 264 K CB -0.112 32.302 32.500 -0.143 0.000 0.715 264 K HN -0.013 nan 8.250 nan 0.000 0.439 265 F N 1.688 121.668 119.950 0.051 0.000 2.095 265 F HA -0.165 4.372 4.527 0.016 0.000 0.298 265 F C 2.197 178.060 175.800 0.104 0.000 1.104 265 F CA 1.614 59.680 58.000 0.111 0.000 1.232 265 F CB -0.166 38.930 39.000 0.160 0.000 0.987 265 F HN -0.009 nan 8.300 nan 0.000 0.475 266 K N -0.252 120.296 120.400 0.246 0.000 2.147 266 K HA -0.094 4.236 4.320 0.017 0.000 0.205 266 K C 2.168 178.825 176.600 0.095 0.000 1.049 266 K CA 1.106 57.471 56.287 0.131 0.000 0.936 266 K CB -0.444 32.096 32.500 0.066 0.000 0.722 266 K HN 0.230 nan 8.250 nan 0.000 0.446 267 A N 0.978 123.842 122.820 0.075 0.000 2.121 267 A HA 0.018 4.348 4.320 0.017 0.000 0.218 267 A C 2.015 179.630 177.584 0.052 0.000 1.154 267 A CA 1.433 53.497 52.037 0.044 0.000 0.679 267 A CB -0.256 18.756 19.000 0.020 0.000 0.795 267 A HN 0.295 nan 8.150 nan 0.000 0.458 268 A N -1.898 120.972 122.820 0.084 0.000 2.308 268 A HA 0.459 4.789 4.320 0.017 0.000 0.217 268 A C 1.540 179.205 177.584 0.135 0.000 1.216 268 A CA 0.954 53.045 52.037 0.089 0.000 0.864 268 A CB -0.635 18.411 19.000 0.077 0.000 0.902 268 A HN 1.750 nan 8.150 nan 0.000 0.499 269 G N -1.745 107.141 108.800 0.144 0.000 2.132 269 G HA2 -0.229 3.741 3.960 0.017 0.000 0.234 269 G HA3 -0.229 3.741 3.960 0.017 0.000 0.234 269 G C -0.186 174.846 174.900 0.221 0.000 0.989 269 G CA 0.273 45.456 45.100 0.140 0.000 0.676 269 G HN 0.797 nan 8.290 nan 0.000 0.522 270 F N 0.756 120.761 119.950 0.092 0.000 2.529 270 F HA 0.693 5.230 4.527 0.017 0.000 0.320 270 F C -0.288 175.542 175.800 0.050 0.000 1.118 270 F CA -1.976 56.072 58.000 0.080 0.000 0.915 270 F CB 1.804 40.890 39.000 0.143 0.000 1.161 270 F HN -0.003 nan 8.300 nan 0.000 0.445 271 N N 6.948 125.196 118.700 -0.753 0.000 2.415 271 N HA 0.341 5.091 4.740 0.017 0.000 0.246 271 N C -2.483 172.538 175.510 -0.816 0.000 1.078 271 N CA -2.265 50.430 53.050 -0.592 0.000 0.942 271 N CB 0.922 39.133 38.487 -0.460 0.000 1.140 271 N HN 0.206 nan 8.380 nan 0.000 0.501 272 P HA 0.063 nan 4.420 nan 0.000 0.220 272 P C -0.640 176.532 177.300 -0.214 0.000 1.778 272 P CA -0.130 62.747 63.100 -0.373 0.000 0.912 272 P CB -0.720 30.575 31.700 -0.674 0.000 1.861 273 E N 0.158 120.230 120.200 -0.213 0.000 2.371 273 E HA 0.423 4.783 4.350 0.017 0.000 0.257 273 E C 0.684 177.298 176.600 0.025 0.000 1.134 273 E CA -0.490 55.856 56.400 -0.091 0.000 0.919 273 E CB 0.464 30.089 29.700 -0.124 0.000 1.025 273 E HN 0.112 nan 8.360 nan 0.000 0.438 274 A N 1.255 124.119 122.820 0.073 0.000 5.150 274 A HA -0.354 3.976 4.320 0.017 0.000 0.324 274 A C 1.106 178.826 177.584 0.227 0.000 1.862 274 A CA 1.831 53.843 52.037 -0.042 0.000 0.710 274 A CB -2.108 16.736 19.000 -0.260 0.000 1.367 274 A HN 0.828 nan 8.150 nan 0.000 0.380 275 Y N 1.658 122.170 120.300 0.353 0.000 2.578 275 Y HA 0.052 4.612 4.550 0.016 0.000 0.297 275 Y C 2.818 178.940 175.900 0.370 0.000 1.176 275 Y CA 1.472 59.818 58.100 0.409 0.000 1.315 275 Y CB -0.653 38.008 38.460 0.335 0.000 1.031 275 Y HN 0.598 nan 8.280 nan 0.000 0.524 276 T N 0.239 115.012 114.554 0.366 0.000 2.635 276 T HA -0.215 4.145 4.350 0.017 0.000 0.267 276 T C 1.916 176.755 174.700 0.231 0.000 1.040 276 T CA 1.516 63.748 62.100 0.221 0.000 1.156 276 T CB -0.426 68.462 68.868 0.033 0.000 0.863 276 T HN 0.315 nan 8.240 nan 0.000 0.430 277 L N -0.785 120.564 121.223 0.210 0.000 2.395 277 L HA 0.072 4.422 4.340 0.017 0.000 0.218 277 L C 2.127 179.120 176.870 0.206 0.000 1.130 277 L CA 0.758 55.702 54.840 0.173 0.000 0.826 277 L CB -0.462 41.612 42.059 0.025 0.000 0.941 277 L HN 0.296 nan 8.230 nan 0.000 0.451 278 Y N -0.880 119.569 120.300 0.248 0.000 2.314 278 Y HA -0.217 4.343 4.550 0.016 0.000 0.293 278 Y C 3.019 179.069 175.900 0.251 0.000 1.129 278 Y CA 1.604 59.862 58.100 0.263 0.000 1.201 278 Y CB -0.092 38.597 38.460 0.382 0.000 0.999 278 Y HN 0.104 nan 8.280 nan 0.000 0.541 279 S N -0.963 114.980 115.700 0.405 0.000 2.371 279 S HA -0.229 4.251 4.470 0.017 0.000 0.224 279 S C 1.961 176.698 174.600 0.229 0.000 1.029 279 S CA 0.812 59.175 58.200 0.271 0.000 0.978 279 S CB -0.649 62.692 63.200 0.235 0.000 0.833 279 S HN 0.539 nan 8.310 nan 0.000 0.466 280 Y N 2.059 122.452 120.300 0.154 0.000 2.114 280 Y HA -0.187 4.374 4.550 0.017 0.000 0.282 280 Y C 2.430 178.380 175.900 0.084 0.000 1.165 280 Y CA 1.767 59.946 58.100 0.131 0.000 1.148 280 Y CB -0.704 37.864 38.460 0.181 0.000 0.972 280 Y HN 0.352 nan 8.280 nan 0.000 0.504 281 A N 0.047 123.043 122.820 0.293 0.000 1.969 281 A HA -0.091 4.239 4.320 0.017 0.000 0.218 281 A C 2.363 180.011 177.584 0.107 0.000 1.169 281 A CA 1.557 53.702 52.037 0.180 0.000 0.635 281 A CB -1.383 17.688 19.000 0.117 0.000 0.810 281 A HN 0.599 nan 8.150 nan 0.000 0.445 282 A N -0.823 122.069 122.820 0.120 0.000 1.902 282 A HA -0.140 4.190 4.320 0.017 0.000 0.217 282 A C 2.166 179.726 177.584 -0.041 0.000 1.181 282 A CA 2.212 54.298 52.037 0.081 0.000 0.623 282 A CB -0.483 18.582 19.000 0.107 0.000 0.818 282 A HN 0.544 nan 8.150 nan 0.000 0.443 283 M N -0.190 119.358 119.600 -0.088 0.000 2.117 283 M HA -0.186 4.304 4.480 0.017 0.000 0.262 283 M C 2.134 178.303 176.300 -0.218 0.000 1.065 283 M CA 1.935 57.122 55.300 -0.189 0.000 1.114 283 M CB -0.542 31.916 32.600 -0.236 0.000 1.361 283 M HN 0.527 nan 8.290 nan 0.000 0.408 284 Q N -0.668 119.026 119.800 -0.176 0.000 2.124 284 Q HA -0.142 4.208 4.340 0.017 0.000 0.202 284 Q C 2.119 178.042 176.000 -0.129 0.000 0.977 284 Q CA 1.682 57.409 55.803 -0.128 0.000 0.850 284 Q CB -0.425 28.301 28.738 -0.021 0.000 0.901 284 Q HN 0.703 nan 8.270 nan 0.000 0.429 285 A N 0.912 123.672 122.820 -0.100 0.000 1.902 285 A HA -0.179 4.151 4.320 0.017 0.000 0.217 285 A C 2.033 179.362 177.584 -0.425 0.000 1.181 285 A CA 1.147 53.081 52.037 -0.172 0.000 0.623 285 A CB -0.630 18.405 19.000 0.058 0.000 0.818 285 A HN 0.301 nan 8.150 nan 0.000 0.443 286 I N -0.183 120.155 120.570 -0.387 0.000 2.163 286 I HA -0.315 3.865 4.170 0.017 0.000 0.243 286 I C 2.998 178.818 176.117 -0.496 0.000 1.085 286 I CA 1.202 62.188 61.300 -0.523 0.000 1.347 286 I CB -0.394 37.231 38.000 -0.625 0.000 1.044 286 I HN 0.363 nan 8.210 nan 0.000 0.408 287 A N 0.892 123.483 122.820 -0.381 0.000 1.877 287 A HA -0.136 4.194 4.320 0.017 0.000 0.216 287 A C 2.446 179.884 177.584 -0.244 0.000 1.186 287 A CA 1.983 53.848 52.037 -0.287 0.000 0.620 287 A CB -1.489 17.384 19.000 -0.211 0.000 0.822 287 A HN 0.473 nan 8.150 nan 0.000 0.443 288 G N -0.643 107.995 108.800 -0.269 0.000 2.418 288 G HA2 0.018 3.987 3.960 0.017 0.000 0.217 288 G HA3 0.018 3.987 3.960 0.017 0.000 0.217 288 G C 1.734 176.414 174.900 -0.367 0.000 1.158 288 G CA 1.450 46.437 45.100 -0.190 0.000 0.771 288 G HN 0.806 nan 8.290 nan 0.000 0.545 289 A N 1.100 123.419 122.820 -0.835 0.000 1.930 289 A HA 0.334 4.664 4.320 0.017 0.000 0.217 289 A C 2.796 180.255 177.584 -0.209 0.000 1.175 289 A CA 2.078 53.746 52.037 -0.616 0.000 0.627 289 A CB -0.712 17.875 19.000 -0.689 0.000 0.815 289 A HN 0.750 nan 8.150 nan 0.000 0.443 290 A N -0.185 122.498 122.820 -0.228 0.000 1.933 290 A HA -0.167 4.163 4.320 0.017 0.000 0.218 290 A C 2.116 179.667 177.584 -0.055 0.000 1.175 290 A CA 1.983 53.948 52.037 -0.121 0.000 0.628 290 A CB -0.433 18.469 19.000 -0.164 0.000 0.814 290 A HN 0.551 nan 8.150 nan 0.000 0.444 291 K N -0.355 120.013 120.400 -0.053 0.000 2.057 291 K HA -0.077 4.253 4.320 0.017 0.000 0.207 291 K C 2.117 178.744 176.600 0.046 0.000 1.049 291 K CA 1.207 57.495 56.287 0.001 0.000 0.931 291 K CB -0.304 32.205 32.500 0.014 0.000 0.714 291 K HN 0.374 nan 8.250 nan 0.000 0.440 292 A N 0.649 123.527 122.820 0.098 0.000 1.969 292 A HA -0.019 4.311 4.320 0.017 0.000 0.218 292 A C 2.180 179.819 177.584 0.091 0.000 1.169 292 A CA 1.626 53.746 52.037 0.138 0.000 0.635 292 A CB -0.518 18.655 19.000 0.289 0.000 0.810 292 A HN 0.448 nan 8.150 nan 0.000 0.445 293 A N -1.628 121.230 122.820 0.064 0.000 2.123 293 A HA 0.384 4.714 4.320 0.017 0.000 0.214 293 A C 1.917 179.521 177.584 0.034 0.000 1.152 293 A CA 1.270 53.337 52.037 0.049 0.000 0.728 293 A CB -0.967 18.056 19.000 0.039 0.000 0.814 293 A HN 1.847 nan 8.150 nan 0.000 0.464 294 G N -1.059 107.757 108.800 0.026 0.000 2.225 294 G HA2 -0.140 3.830 3.960 0.017 0.000 0.267 294 G HA3 -0.140 3.830 3.960 0.017 0.000 0.267 294 G C 0.178 175.087 174.900 0.015 0.000 1.024 294 G CA 0.935 46.046 45.100 0.018 0.000 0.784 294 G HN 1.582 nan 8.290 nan 0.000 0.507 295 S N -2.171 113.539 115.700 0.017 0.000 2.537 295 S HA 0.566 5.046 4.470 0.017 0.000 0.271 295 S C 0.533 175.157 174.600 0.041 0.000 1.148 295 S CA 0.376 58.591 58.200 0.025 0.000 0.868 295 S CB 1.754 64.971 63.200 0.028 0.000 1.115 295 S HN 1.549 nan 8.310 nan 0.000 0.461 296 V N 0.727 120.679 119.914 0.064 0.000 3.376 296 V HA 0.484 4.614 4.120 0.017 0.000 0.313 296 V C 0.533 176.757 176.094 0.217 0.000 1.393 296 V CA -0.033 62.352 62.300 0.141 0.000 1.125 296 V CB -0.518 31.375 31.823 0.116 0.000 1.037 296 V HN 0.834 nan 8.190 nan 0.000 0.440 297 E N 1.983 122.249 120.200 0.109 0.000 2.324 297 E HA 0.156 4.516 4.350 0.017 0.000 0.271 297 E C -1.569 175.073 176.600 0.068 0.000 1.028 297 E CA -1.580 54.848 56.400 0.047 0.000 0.890 297 E CB 1.548 31.249 29.700 0.000 0.000 1.004 297 E HN 0.211 nan 8.360 nan 0.000 0.431 298 P HA -0.191 nan 4.420 nan 0.000 0.216 298 P C 0.348 177.766 177.300 0.196 0.000 1.153 298 P CA 1.329 64.410 63.100 -0.033 0.000 0.858 298 P CB 0.262 31.858 31.700 -0.174 0.000 0.789 299 E N -0.440 119.754 120.200 -0.010 0.000 2.110 299 E HA -0.155 4.205 4.350 0.017 0.000 0.193 299 E C 1.832 178.449 176.600 0.029 0.000 0.988 299 E CA 1.217 57.539 56.400 -0.129 0.000 0.804 299 E CB -0.496 28.951 29.700 -0.421 0.000 0.745 299 E HN 0.298 nan 8.360 nan 0.000 0.458 300 K N -0.034 120.383 120.400 0.029 0.000 2.167 300 K HA 0.003 4.333 4.320 0.017 0.000 0.203 300 K C 2.032 178.677 176.600 0.076 0.000 1.052 300 K CA 0.779 57.094 56.287 0.046 0.000 0.956 300 K CB 0.085 32.602 32.500 0.029 0.000 0.735 300 K HN -0.011 nan 8.250 nan 0.000 0.451 301 V N 1.630 121.607 119.914 0.105 0.000 2.407 301 V HA -0.245 3.885 4.120 0.017 0.000 0.248 301 V C 2.366 178.461 176.094 0.000 0.000 1.055 301 V CA 1.999 64.334 62.300 0.059 0.000 1.049 301 V CB -0.648 31.271 31.823 0.160 0.000 0.662 301 V HN 0.322 nan 8.190 nan 0.000 0.455 302 A N -0.080 122.815 122.820 0.125 0.000 1.883 302 A HA -0.265 4.065 4.320 0.017 0.000 0.217 302 A C 2.176 179.905 177.584 0.242 0.000 1.186 302 A CA 2.016 54.182 52.037 0.215 0.000 0.624 302 A CB -0.483 18.870 19.000 0.589 0.000 0.822 302 A HN 0.633 nan 8.150 nan 0.000 0.444 303 E N -0.290 120.026 120.200 0.194 0.000 2.077 303 E HA -0.110 4.250 4.350 0.017 0.000 0.193 303 E C 2.302 178.996 176.600 0.158 0.000 0.989 303 E CA 0.947 57.447 56.400 0.168 0.000 0.800 303 E CB -0.302 29.466 29.700 0.114 0.000 0.746 303 E HN 0.627 nan 8.360 nan 0.000 0.452 304 A N 1.240 124.134 122.820 0.124 0.000 1.930 304 A HA -0.139 4.191 4.320 0.017 0.000 0.217 304 A C 2.197 179.942 177.584 0.270 0.000 1.175 304 A CA 0.922 53.060 52.037 0.168 0.000 0.627 304 A CB -0.611 18.460 19.000 0.119 0.000 0.815 304 A HN 0.129 nan 8.150 nan 0.000 0.443 305 L N -0.758 120.521 121.223 0.092 0.000 2.079 305 L HA -0.201 4.149 4.340 0.017 0.000 0.210 305 L C 2.202 179.315 176.870 0.405 0.000 1.081 305 L CA 1.630 56.522 54.840 0.087 0.000 0.752 305 L CB -0.291 41.366 42.059 -0.670 0.000 0.896 305 L HN 0.338 nan 8.230 nan 0.000 0.433 306 K N -0.712 119.893 120.400 0.342 0.000 2.444 306 K HA -0.078 4.252 4.320 0.017 0.000 0.193 306 K C 1.784 178.542 176.600 0.264 0.000 1.024 306 K CA 0.289 56.790 56.287 0.356 0.000 1.077 306 K CB 0.275 32.956 32.500 0.302 0.000 0.833 306 K HN 0.206 nan 8.250 nan 0.000 0.517 307 K N 0.213 120.761 120.400 0.245 0.000 2.286 307 K HA 0.061 4.391 4.320 0.017 0.000 0.203 307 K C 0.891 177.548 176.600 0.096 0.000 1.078 307 K CA 0.370 56.751 56.287 0.156 0.000 0.957 307 K CB 0.559 33.140 32.500 0.135 0.000 1.018 307 K HN 0.126 nan 8.250 nan 0.000 0.484 308 G N -0.250 108.601 108.800 0.084 0.000 2.887 308 G HA2 0.449 4.419 3.960 0.017 0.000 0.277 308 G HA3 0.449 4.419 3.960 0.017 0.000 0.277 308 G C -1.162 173.390 174.900 -0.580 0.000 1.346 308 G CA -0.626 44.332 45.100 -0.237 0.000 1.058 308 G HN 0.148 nan 8.290 nan 0.000 0.535 309 S N -1.186 113.976 115.700 -0.895 0.000 2.536 309 S HA 0.779 5.259 4.470 0.017 0.000 0.298 309 S C -1.528 172.427 174.600 -1.076 0.000 1.083 309 S CA -0.291 57.447 58.200 -0.771 0.000 0.995 309 S CB 1.361 64.370 63.200 -0.318 0.000 1.058 309 S HN 0.397 nan 8.310 nan 0.000 0.488 310 F N 1.582 121.556 119.950 0.041 0.000 2.591 310 F HA 0.487 5.020 4.527 0.010 0.000 0.309 310 F C -2.619 173.194 175.800 0.022 0.000 1.098 310 F CA -2.308 55.715 58.000 0.038 0.000 0.937 310 F CB 1.636 40.675 39.000 0.065 0.000 1.250 310 F HN 0.259 nan 8.300 nan 0.000 0.447 311 P HA 0.230 nan 4.420 nan 0.000 0.276 311 P C -0.507 176.866 177.300 0.123 0.000 1.235 311 P CA 0.045 63.211 63.100 0.110 0.000 0.772 311 P CB 1.441 33.191 31.700 0.084 0.000 0.871 312 T N -1.496 113.115 114.554 0.095 0.000 2.787 312 T HA 0.577 4.938 4.350 0.017 0.000 0.297 312 T C 0.959 175.707 174.700 0.081 0.000 1.221 312 T CA -0.325 61.840 62.100 0.109 0.000 1.006 312 T CB 1.004 69.932 68.868 0.099 0.000 1.328 312 T HN 0.143 nan 8.240 nan 0.000 0.509 313 A N 0.054 122.943 122.820 0.115 0.000 2.172 313 A HA 0.267 4.597 4.320 0.017 0.000 0.216 313 A C 1.887 179.443 177.584 -0.047 0.000 1.154 313 A CA 0.727 52.784 52.037 0.032 0.000 0.701 313 A CB -0.957 18.051 19.000 0.014 0.000 0.789 313 A HN 0.751 nan 8.150 nan 0.000 0.465 314 L N -1.356 119.824 121.223 -0.072 0.000 2.607 314 L HA 0.347 4.697 4.340 0.017 0.000 0.228 314 L C 1.177 177.991 176.870 -0.093 0.000 1.123 314 L CA 0.332 55.078 54.840 -0.157 0.000 0.890 314 L CB -0.498 41.412 42.059 -0.249 0.000 1.103 314 L HN 0.561 nan 8.230 nan 0.000 0.468 315 G N 0.838 109.611 108.800 -0.044 0.000 2.592 315 G HA2 -0.214 3.756 3.960 0.017 0.000 0.684 315 G HA3 -0.214 3.756 3.960 0.017 0.000 0.684 315 G C -0.582 174.307 174.900 -0.018 0.000 1.291 315 G CA -0.738 44.344 45.100 -0.031 0.000 0.891 315 G HN 0.164 nan 8.290 nan 0.000 0.544 316 E N -0.591 119.597 120.200 -0.020 0.000 2.415 316 E HA 0.363 4.723 4.350 0.017 0.000 0.260 316 E C 0.149 176.724 176.600 -0.041 0.000 1.016 316 E CA -0.247 56.143 56.400 -0.017 0.000 0.924 316 E CB 0.367 30.047 29.700 -0.034 0.000 0.961 316 E HN 0.576 nan 8.360 nan 0.000 0.459 317 I N 3.839 124.402 120.570 -0.012 0.000 2.525 317 I HA 0.334 4.514 4.170 0.017 0.000 0.301 317 I C -0.642 175.410 176.117 -0.108 0.000 0.992 317 I CA -0.183 61.060 61.300 -0.095 0.000 1.162 317 I CB 1.332 39.290 38.000 -0.070 0.000 1.332 317 I HN 0.698 nan 8.210 nan 0.000 0.458 318 S N 4.935 120.451 115.700 -0.305 0.000 2.671 318 S HA 0.690 5.170 4.470 0.017 0.000 0.277 318 S C -1.163 173.178 174.600 -0.431 0.000 1.165 318 S CA -0.736 57.359 58.200 -0.175 0.000 0.822 318 S CB 1.685 64.849 63.200 -0.061 0.000 1.150 318 S HN 0.398 nan 8.310 nan 0.000 0.479 319 F N 0.969 121.035 119.950 0.194 0.000 2.578 319 F HA 0.499 5.035 4.527 0.016 0.000 0.311 319 F C 0.046 175.948 175.800 0.171 0.000 1.094 319 F CA -0.706 57.428 58.000 0.222 0.000 0.923 319 F CB 1.669 40.886 39.000 0.362 0.000 1.230 319 F HN 0.810 nan 8.300 nan 0.000 0.450 320 D N 0.298 120.877 120.400 0.298 0.000 2.447 320 D HA 0.110 4.760 4.640 0.017 0.000 0.265 320 D C 0.739 177.148 176.300 0.182 0.000 1.250 320 D CA -0.291 53.824 54.000 0.191 0.000 1.046 320 D CB 0.588 41.462 40.800 0.123 0.000 1.095 320 D HN 0.391 nan 8.370 nan 0.000 0.555 321 E N -0.736 119.534 120.200 0.115 0.000 2.338 321 E HA -0.097 4.263 4.350 0.017 0.000 0.197 321 E C 1.233 177.847 176.600 0.024 0.000 1.007 321 E CA 0.740 57.190 56.400 0.084 0.000 0.849 321 E CB -0.088 29.650 29.700 0.064 0.000 0.774 321 E HN 0.515 nan 8.360 nan 0.000 0.506 322 K N -1.024 119.383 120.400 0.012 0.000 2.379 322 K HA 0.120 4.450 4.320 0.017 0.000 0.194 322 K C 1.055 177.557 176.600 -0.163 0.000 1.031 322 K CA 0.545 56.795 56.287 -0.062 0.000 1.037 322 K CB 0.769 33.256 32.500 -0.021 0.000 0.824 322 K HN 0.161 nan 8.250 nan 0.000 0.516 323 G N 1.659 110.404 108.800 -0.092 0.000 2.179 323 G HA2 -0.170 3.800 3.960 0.017 0.000 0.220 323 G HA3 -0.170 3.800 3.960 0.017 0.000 0.220 323 G C -0.512 174.555 174.900 0.278 0.000 0.990 323 G CA -0.355 44.630 45.100 -0.192 0.000 0.646 323 G HN 0.217 nan 8.290 nan 0.000 0.517 324 D N 2.242 122.796 120.400 0.256 0.000 2.304 324 D HA 0.407 5.057 4.640 0.017 0.000 0.250 324 D C -2.013 174.471 176.300 0.305 0.000 1.107 324 D CA -0.735 53.437 54.000 0.286 0.000 0.885 324 D CB 1.780 42.684 40.800 0.173 0.000 1.192 324 D HN 0.193 nan 8.370 nan 0.000 0.436 325 P HA 0.141 nan 4.420 nan 0.000 0.278 325 P C -0.743 176.509 177.300 -0.081 0.000 1.238 325 P CA -0.509 62.520 63.100 -0.120 0.000 0.794 325 P CB 0.944 32.578 31.700 -0.110 0.000 0.955 326 K N 2.781 123.085 120.400 -0.159 0.000 2.229 326 K HA 0.387 4.717 4.320 0.017 0.000 0.247 326 K C -0.311 176.231 176.600 -0.096 0.000 1.117 326 K CA -0.383 55.855 56.287 -0.083 0.000 1.036 326 K CB 0.117 32.581 32.500 -0.061 0.000 1.654 326 K HN 0.356 nan 8.250 nan 0.000 0.405 327 L N 1.647 122.825 121.223 -0.075 0.000 2.303 327 L HA 0.561 4.911 4.340 0.017 0.000 0.256 327 L C -2.113 174.717 176.870 -0.065 0.000 1.034 327 L CA -2.338 52.456 54.840 -0.077 0.000 0.832 327 L CB 0.843 42.853 42.059 -0.082 0.000 1.403 327 L HN 0.314 nan 8.230 nan 0.000 0.419 328 P HA 0.247 nan 4.420 nan 0.000 0.267 328 P C 0.053 177.292 177.300 -0.101 0.000 1.200 328 P CA -0.103 62.961 63.100 -0.061 0.000 0.772 328 P CB 0.428 32.097 31.700 -0.052 0.000 0.855 329 G N 0.442 109.202 108.800 -0.067 0.000 2.563 329 G HA2 0.274 4.244 3.960 0.017 0.000 0.283 329 G HA3 0.274 4.244 3.960 0.017 0.000 0.283 329 G C -0.929 173.902 174.900 -0.116 0.000 1.309 329 G CA -0.496 44.555 45.100 -0.081 0.000 1.022 329 G HN 0.361 nan 8.290 nan 0.000 0.501 330 Y N -0.925 119.410 120.300 0.058 0.000 2.411 330 Y HA 0.351 4.911 4.550 0.017 0.000 0.333 330 Y C 1.008 176.968 175.900 0.101 0.000 1.186 330 Y CA -0.024 58.126 58.100 0.083 0.000 1.381 330 Y CB 1.213 39.731 38.460 0.096 0.000 1.273 330 Y HN 0.361 nan 8.280 nan 0.000 0.546 331 V N 0.993 121.083 119.914 0.293 0.000 3.074 331 V HA 0.645 4.775 4.120 0.017 0.000 0.314 331 V C -0.677 175.535 176.094 0.198 0.000 1.117 331 V CA -1.444 60.958 62.300 0.169 0.000 1.014 331 V CB 2.025 33.858 31.823 0.017 0.000 1.057 331 V HN 0.679 nan 8.190 nan 0.000 0.438 332 M N 2.616 122.250 119.600 0.057 0.000 2.209 332 M HA 0.605 5.095 4.480 0.017 0.000 0.355 332 M C -1.378 174.904 176.300 -0.031 0.000 1.171 332 M CA -0.299 55.007 55.300 0.009 0.000 1.069 332 M CB 0.482 32.911 32.600 -0.285 0.000 1.622 332 M HN 0.705 nan 8.290 nan 0.000 0.459 333 Y N 1.634 121.967 120.300 0.056 0.000 2.528 333 Y HA 0.589 5.149 4.550 0.016 0.000 0.335 333 Y C -0.179 175.773 175.900 0.086 0.000 1.093 333 Y CA -0.672 57.474 58.100 0.077 0.000 1.134 333 Y CB 1.581 40.105 38.460 0.106 0.000 1.253 333 Y HN 0.592 nan 8.280 nan 0.000 0.478 334 E N 1.146 121.485 120.200 0.230 0.000 2.266 334 E HA 0.293 4.653 4.350 0.017 0.000 0.268 334 E C -1.959 174.767 176.600 0.210 0.000 0.879 334 E CA -0.864 55.682 56.400 0.244 0.000 0.762 334 E CB 1.079 30.890 29.700 0.185 0.000 1.199 334 E HN 0.550 nan 8.360 nan 0.000 0.422 335 W N 3.702 125.103 121.300 0.169 0.000 2.335 335 W HA 0.357 5.027 4.660 0.016 0.000 0.306 335 W C -0.033 176.626 176.519 0.233 0.000 1.216 335 W CA -0.121 57.336 57.345 0.185 0.000 1.237 335 W CB 0.740 30.272 29.460 0.120 0.000 1.243 335 W HN 0.293 nan 8.180 nan 0.000 0.493 336 K N 1.865 122.505 120.400 0.400 0.000 2.555 336 K HA 0.339 4.669 4.320 0.017 0.000 0.279 336 K C -0.828 175.886 176.600 0.190 0.000 0.986 336 K CA -1.383 55.126 56.287 0.370 0.000 0.880 336 K CB 2.127 34.728 32.500 0.168 0.000 1.474 336 K HN 0.121 nan 8.250 nan 0.000 0.433 337 K N 1.041 121.374 120.400 -0.112 0.000 2.416 337 K HA 0.131 4.461 4.320 0.017 0.000 0.283 337 K C 0.358 176.846 176.600 -0.186 0.000 1.037 337 K CA -0.106 55.953 56.287 -0.380 0.000 0.995 337 K CB 0.696 32.876 32.500 -0.533 0.000 0.938 337 K HN 0.722 nan 8.250 nan 0.000 0.475 338 G N 3.125 111.816 108.800 -0.182 0.000 2.588 338 G HA2 0.124 4.094 3.960 0.017 0.000 0.281 338 G HA3 0.124 4.094 3.960 0.017 0.000 0.281 338 G C -1.648 173.174 174.900 -0.131 0.000 1.236 338 G CA -1.190 43.821 45.100 -0.148 0.000 0.969 338 G HN 0.358 nan 8.290 nan 0.000 0.504 339 P HA -0.054 nan 4.420 nan 0.000 0.219 339 P C 0.993 178.239 177.300 -0.089 0.000 1.146 339 P CA 1.391 64.439 63.100 -0.087 0.000 0.808 339 P CB 0.165 31.821 31.700 -0.074 0.000 0.779 340 D N -1.991 118.348 120.400 -0.101 0.000 2.328 340 D HA 0.103 4.753 4.640 0.017 0.000 0.226 340 D C 1.371 177.609 176.300 -0.103 0.000 1.066 340 D CA 0.418 54.362 54.000 -0.092 0.000 0.861 340 D CB -0.895 39.851 40.800 -0.091 0.000 0.912 340 D HN 0.203 nan 8.370 nan 0.000 0.521 341 G N 0.098 108.820 108.800 -0.131 0.000 2.179 341 G HA2 -0.291 3.679 3.960 0.017 0.000 0.260 341 G HA3 -0.291 3.679 3.960 0.017 0.000 0.260 341 G C 0.093 174.866 174.900 -0.211 0.000 0.977 341 G CA 0.195 45.198 45.100 -0.162 0.000 0.641 341 G HN 0.477 nan 8.290 nan 0.000 0.533 342 K N -0.314 119.978 120.400 -0.180 0.000 2.138 342 K HA 0.604 4.934 4.320 0.017 0.000 0.263 342 K C -0.269 176.241 176.600 -0.150 0.000 0.965 342 K CA -0.943 55.261 56.287 -0.137 0.000 0.868 342 K CB 1.055 33.520 32.500 -0.058 0.000 1.083 342 K HN 0.007 nan 8.250 nan 0.000 0.443 343 F N 1.184 121.172 119.950 0.063 0.000 2.538 343 F HA 0.106 4.643 4.527 0.016 0.000 0.371 343 F C 1.174 177.059 175.800 0.142 0.000 1.087 343 F CA 0.809 58.896 58.000 0.145 0.000 1.250 343 F CB 0.979 40.126 39.000 0.245 0.000 1.110 343 F HN 0.411 nan 8.300 nan 0.000 0.570 344 T N 2.629 117.249 114.554 0.110 0.000 2.739 344 T HA 0.422 4.782 4.350 0.017 0.000 0.303 344 T C -1.591 172.544 174.700 -0.942 0.000 1.389 344 T CA -0.779 61.009 62.100 -0.520 0.000 1.001 344 T CB 0.498 69.037 68.868 -0.548 0.000 1.436 344 T HN 0.319 nan 8.240 nan 0.000 0.500 345 Y N 1.975 121.468 120.300 -1.345 0.000 2.336 345 Y HA 0.762 5.322 4.550 0.017 0.000 0.335 345 Y C -0.241 175.502 175.900 -0.261 0.000 1.046 345 Y CA -1.129 56.350 58.100 -1.035 0.000 1.198 345 Y CB 0.215 38.020 38.460 -1.093 0.000 1.182 345 Y HN 0.230 nan 8.280 nan 0.000 0.502 346 I N 3.929 124.521 120.570 0.037 0.000 2.498 346 I HA 0.221 4.401 4.170 0.017 0.000 0.290 346 I C -0.219 175.952 176.117 0.090 0.000 1.032 346 I CA -1.266 60.089 61.300 0.092 0.000 1.073 346 I CB 1.756 39.743 38.000 -0.021 0.000 1.251 346 I HN 0.807 nan 8.210 nan 0.000 0.426 347 Q N 4.898 124.625 119.800 -0.121 0.000 2.330 347 Q HA 0.087 4.437 4.340 0.017 0.000 0.279 347 Q C -0.273 175.619 176.000 -0.181 0.000 1.024 347 Q CA 0.121 55.638 55.803 -0.478 0.000 0.900 347 Q CB 1.114 29.525 28.738 -0.544 0.000 1.221 347 Q HN 0.559 nan 8.270 nan 0.000 0.396 348 Q N 0.000 119.716 119.800 -0.141 0.000 2.315 348 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 348 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 348 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481