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 3ip7_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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 D N 1.222 121.625 120.400 0.004 0.000 2.390 2 D HA 0.307 4.972 4.640 0.041 0.000 0.236 2 D C -0.568 175.739 176.300 0.011 0.000 1.189 2 D CA 0.019 54.019 54.000 -0.000 0.000 0.887 2 D CB 0.584 41.381 40.800 -0.004 0.000 1.198 2 D HN 0.354 nan 8.370 nan 0.000 0.444 3 V N 1.917 121.834 119.914 0.005 0.000 2.368 3 V HA 0.094 4.238 4.120 0.041 0.000 0.266 3 V C 0.298 176.412 176.094 0.033 0.000 1.045 3 V CA -0.685 61.637 62.300 0.037 0.000 0.899 3 V CB 1.240 33.061 31.823 -0.003 0.000 1.006 3 V HN 0.204 nan 8.190 nan 0.000 0.470 4 V N 7.329 127.278 119.914 0.058 0.000 2.427 4 V HA 0.379 4.523 4.120 0.041 0.000 0.268 4 V C 0.107 176.220 176.094 0.031 0.000 1.046 4 V CA 0.000 62.313 62.300 0.022 0.000 0.970 4 V CB 0.692 32.520 31.823 0.008 0.000 1.001 4 V HN 0.633 nan 8.190 nan 0.000 0.476 5 I N 4.219 124.768 120.570 -0.035 0.000 2.466 5 I HA 0.679 4.873 4.170 0.041 0.000 0.289 5 I C 0.287 176.286 176.117 -0.197 0.000 1.026 5 I CA -0.518 60.739 61.300 -0.072 0.000 1.078 5 I CB 1.921 39.873 38.000 -0.080 0.000 1.249 5 I HN 0.663 nan 8.210 nan 0.000 0.429 6 A N 6.195 128.792 122.820 -0.371 0.000 2.295 6 A HA 0.768 5.112 4.320 0.041 0.000 0.318 6 A C -0.614 176.701 177.584 -0.449 0.000 1.134 6 A CA -0.471 51.187 52.037 -0.632 0.000 0.827 6 A CB 1.309 19.333 19.000 -1.626 0.000 1.136 6 A HN 0.445 nan 8.150 nan 0.000 0.493 7 V N 1.623 121.361 119.914 -0.293 0.000 2.357 7 V HA 0.571 4.716 4.120 0.041 0.000 0.284 7 V C 0.725 176.798 176.094 -0.035 0.000 1.018 7 V CA -0.041 62.172 62.300 -0.144 0.000 0.841 7 V CB 1.342 33.131 31.823 -0.056 0.000 0.991 7 V HN 1.095 nan 8.190 nan 0.000 0.437 8 G N 3.636 112.349 108.800 -0.145 0.000 2.415 8 G HA2 0.760 4.745 3.960 0.041 0.000 0.317 8 G HA3 0.760 4.745 3.960 0.041 0.000 0.317 8 G C -0.359 174.380 174.900 -0.268 0.000 1.152 8 G CA 0.212 45.176 45.100 -0.228 0.000 0.956 8 G HN 1.130 nan 8.290 nan 0.000 0.458 9 A N 4.026 126.871 122.820 0.042 0.000 2.599 9 A HA 0.904 5.248 4.320 0.041 0.000 0.290 9 A C -3.099 174.565 177.584 0.133 0.000 1.101 9 A CA -1.339 50.760 52.037 0.103 0.000 0.674 9 A CB 1.651 20.676 19.000 0.042 0.000 1.277 9 A HN 0.341 nan 8.150 nan 0.000 0.419 10 P HA 0.315 nan 4.420 nan 0.000 0.260 10 P C 0.305 177.633 177.300 0.046 0.000 1.651 10 P CA 0.135 63.287 63.100 0.086 0.000 1.139 10 P CB -0.083 31.665 31.700 0.080 0.000 1.756 11 L N 0.917 122.172 121.223 0.054 0.000 2.341 11 L HA 0.060 4.424 4.340 0.041 0.000 0.214 11 L C 1.440 178.333 176.870 0.038 0.000 1.115 11 L CA 0.918 55.780 54.840 0.038 0.000 0.820 11 L CB -0.372 41.712 42.059 0.042 0.000 0.944 11 L HN 0.336 nan 8.230 nan 0.000 0.452 12 T N -3.121 111.461 114.554 0.046 0.000 2.858 12 T HA 0.761 5.136 4.350 0.041 0.000 0.285 12 T C 0.133 174.867 174.700 0.058 0.000 1.052 12 T CA -0.141 61.986 62.100 0.046 0.000 1.009 12 T CB 2.377 71.269 68.868 0.040 0.000 1.241 12 T HN 0.274 nan 8.240 nan 0.000 0.542 13 G N 1.004 109.838 108.800 0.056 0.000 2.660 13 G HA2 -0.026 3.959 3.960 0.041 0.000 0.247 13 G HA3 -0.026 3.959 3.960 0.041 0.000 0.247 13 G C -2.201 172.748 174.900 0.083 0.000 1.328 13 G CA -0.245 44.895 45.100 0.066 0.000 0.884 13 G HN 0.752 nan 8.290 nan 0.000 0.531 14 P HA 0.003 nan 4.420 nan 0.000 0.219 14 P C 1.095 178.527 177.300 0.219 0.000 1.146 14 P CA 1.446 64.612 63.100 0.110 0.000 0.808 14 P CB -0.003 31.752 31.700 0.092 0.000 0.779 15 N N -1.119 117.716 118.700 0.225 0.000 2.251 15 N HA 0.182 4.947 4.740 0.041 0.000 0.217 15 N C 1.283 176.862 175.510 0.115 0.000 1.124 15 N CA 0.239 53.464 53.050 0.291 0.000 0.843 15 N CB 0.067 38.703 38.487 0.250 0.000 1.024 15 N HN 0.032 nan 8.380 nan 0.000 0.501 16 A N 1.307 124.176 122.820 0.082 0.000 1.917 16 A HA -0.161 4.183 4.320 0.041 0.000 0.219 16 A C 2.366 179.944 177.584 -0.010 0.000 1.182 16 A CA 2.027 54.084 52.037 0.032 0.000 0.633 16 A CB -0.561 18.463 19.000 0.040 0.000 0.819 16 A HN 0.320 nan 8.150 nan 0.000 0.448 17 A N -1.312 121.474 122.820 -0.056 0.000 1.940 17 A HA -0.013 4.332 4.320 0.041 0.000 0.219 17 A C 1.932 179.390 177.584 -0.210 0.000 1.176 17 A CA 1.623 53.574 52.037 -0.145 0.000 0.631 17 A CB -0.724 18.119 19.000 -0.262 0.000 0.814 17 A HN 0.465 nan 8.150 nan 0.000 0.446 18 F N 0.299 120.109 119.950 -0.232 0.000 2.102 18 F HA -0.008 4.544 4.527 0.041 0.000 0.298 18 F C 2.683 178.285 175.800 -0.331 0.000 1.105 18 F CA 1.036 58.789 58.000 -0.410 0.000 1.239 18 F CB -1.079 37.262 39.000 -1.099 0.000 0.991 18 F HN 0.268 nan 8.300 nan 0.000 0.474 19 G N -0.512 108.224 108.800 -0.107 0.000 2.442 19 G HA2 -0.228 3.756 3.960 0.041 0.000 0.219 19 G HA3 -0.228 3.756 3.960 0.041 0.000 0.219 19 G C 1.875 176.766 174.900 -0.014 0.000 1.141 19 G CA 0.948 46.015 45.100 -0.055 0.000 0.763 19 G HN 0.474 nan 8.290 nan 0.000 0.554 20 A N 0.242 123.061 122.820 -0.002 0.000 1.929 20 A HA -0.010 4.334 4.320 0.041 0.000 0.216 20 A C 2.316 179.895 177.584 -0.008 0.000 1.176 20 A CA 1.752 53.780 52.037 -0.015 0.000 0.628 20 A CB -0.377 18.648 19.000 0.041 0.000 0.816 20 A HN 0.452 nan 8.150 nan 0.000 0.444 21 Q N -0.300 119.595 119.800 0.158 0.000 2.077 21 Q HA -0.196 4.169 4.340 0.041 0.000 0.206 21 Q C 2.039 178.120 176.000 0.135 0.000 0.989 21 Q CA 1.897 57.851 55.803 0.252 0.000 0.853 21 Q CB -0.421 28.483 28.738 0.275 0.000 0.907 21 Q HN 0.756 nan 8.270 nan 0.000 0.418 22 I N 0.248 120.884 120.570 0.110 0.000 2.202 22 I HA -0.280 3.915 4.170 0.041 0.000 0.242 22 I C 2.711 178.856 176.117 0.047 0.000 1.091 22 I CA 1.120 62.481 61.300 0.101 0.000 1.368 22 I CB -0.392 37.654 38.000 0.077 0.000 1.058 22 I HN 0.316 nan 8.210 nan 0.000 0.410 23 Q N 1.395 121.194 119.800 -0.002 0.000 2.020 23 Q HA -0.226 4.139 4.340 0.041 0.000 0.202 23 Q C 2.229 178.204 176.000 -0.042 0.000 0.982 23 Q CA 1.550 57.336 55.803 -0.027 0.000 0.838 23 Q CB 0.117 28.828 28.738 -0.045 0.000 0.899 23 Q HN 0.293 nan 8.270 nan 0.000 0.423 24 K N -0.360 119.956 120.400 -0.140 0.000 2.097 24 K HA -0.104 4.240 4.320 0.041 0.000 0.206 24 K C 2.025 178.712 176.600 0.145 0.000 1.049 24 K CA 1.289 57.485 56.287 -0.152 0.000 0.933 24 K CB -0.605 31.468 32.500 -0.712 0.000 0.717 24 K HN 0.414 nan 8.250 nan 0.000 0.442 25 G N 0.944 109.826 108.800 0.137 0.000 2.403 25 G HA2 -0.168 3.817 3.960 0.041 0.000 0.216 25 G HA3 -0.168 3.817 3.960 0.041 0.000 0.216 25 G C 1.675 176.761 174.900 0.310 0.000 1.154 25 G CA 0.918 46.213 45.100 0.325 0.000 0.784 25 G HN 0.366 nan 8.290 nan 0.000 0.538 26 A N 0.703 123.607 122.820 0.140 0.000 1.929 26 A HA 0.116 4.460 4.320 0.041 0.000 0.216 26 A C 2.124 179.715 177.584 0.013 0.000 1.176 26 A CA 1.673 53.735 52.037 0.041 0.000 0.628 26 A CB -0.223 18.778 19.000 0.001 0.000 0.816 26 A HN 0.418 nan 8.150 nan 0.000 0.444 27 E N -0.954 119.272 120.200 0.043 0.000 2.107 27 E HA -0.206 4.169 4.350 0.041 0.000 0.191 27 E C 2.202 178.822 176.600 0.035 0.000 0.982 27 E CA 1.210 57.620 56.400 0.017 0.000 0.809 27 E CB -0.091 29.613 29.700 0.007 0.000 0.756 27 E HN 0.622 nan 8.360 nan 0.000 0.459 28 Q N 0.812 120.691 119.800 0.132 0.000 2.124 28 Q HA -0.102 4.263 4.340 0.041 0.000 0.202 28 Q C 1.856 177.921 176.000 0.108 0.000 0.977 28 Q CA 1.704 57.584 55.803 0.128 0.000 0.850 28 Q CB -0.213 28.622 28.738 0.163 0.000 0.901 28 Q HN 0.245 nan 8.270 nan 0.000 0.429 29 A N -0.033 122.762 122.820 -0.042 0.000 1.929 29 A HA 0.052 4.397 4.320 0.041 0.000 0.216 29 A C 2.250 179.678 177.584 -0.260 0.000 1.176 29 A CA 1.546 53.282 52.037 -0.502 0.000 0.628 29 A CB -1.018 17.456 19.000 -0.877 0.000 0.816 29 A HN 0.482 nan 8.150 nan 0.000 0.444 30 A N -0.084 122.639 122.820 -0.162 0.000 1.902 30 A HA -0.161 4.183 4.320 0.041 0.000 0.217 30 A C 2.119 179.650 177.584 -0.088 0.000 1.181 30 A CA 2.001 53.962 52.037 -0.125 0.000 0.623 30 A CB -0.478 18.464 19.000 -0.096 0.000 0.818 30 A HN 0.531 nan 8.150 nan 0.000 0.443 31 K N -0.425 119.939 120.400 -0.060 0.000 2.032 31 K HA -0.222 4.123 4.320 0.041 0.000 0.209 31 K C 1.478 178.053 176.600 -0.041 0.000 1.048 31 K CA 1.918 58.179 56.287 -0.043 0.000 0.927 31 K CB -0.213 32.267 32.500 -0.033 0.000 0.712 31 K HN 0.430 nan 8.250 nan 0.000 0.441 32 D N 0.554 120.935 120.400 -0.033 0.000 2.084 32 D HA -0.154 4.511 4.640 0.041 0.000 0.194 32 D C 1.992 178.270 176.300 -0.037 0.000 0.990 32 D CA 1.235 55.228 54.000 -0.012 0.000 0.826 32 D CB -0.268 40.568 40.800 0.061 0.000 0.971 32 D HN 0.267 nan 8.370 nan 0.000 0.453 33 I N 1.188 121.710 120.570 -0.079 0.000 2.163 33 I HA -0.297 3.898 4.170 0.041 0.000 0.243 33 I C 2.022 178.099 176.117 -0.066 0.000 1.085 33 I CA 0.947 62.195 61.300 -0.085 0.000 1.347 33 I CB -0.265 37.656 38.000 -0.133 0.000 1.044 33 I HN -0.068 nan 8.210 nan 0.000 0.408 34 N N 1.107 119.768 118.700 -0.065 0.000 2.069 34 N HA -0.155 4.609 4.740 0.041 0.000 0.191 34 N C 1.850 177.338 175.510 -0.037 0.000 1.031 34 N CA 1.740 54.759 53.050 -0.051 0.000 0.852 34 N CB -0.534 37.924 38.487 -0.048 0.000 1.018 34 N HN 0.372 nan 8.380 nan 0.000 0.423 35 A N 0.139 122.939 122.820 -0.032 0.000 2.125 35 A HA 0.082 4.426 4.320 0.041 0.000 0.219 35 A C 1.937 179.509 177.584 -0.021 0.000 1.156 35 A CA 1.628 53.651 52.037 -0.024 0.000 0.671 35 A CB -0.468 18.520 19.000 -0.021 0.000 0.794 35 A HN 0.318 nan 8.150 nan 0.000 0.459 36 A N -2.216 120.590 122.820 -0.024 0.000 2.275 36 A HA 0.461 4.805 4.320 0.041 0.000 0.212 36 A C 1.543 179.114 177.584 -0.023 0.000 1.201 36 A CA 1.059 53.084 52.037 -0.020 0.000 0.843 36 A CB -0.485 18.504 19.000 -0.019 0.000 0.873 36 A HN 1.721 nan 8.150 nan 0.000 0.492 37 G N -2.624 106.160 108.800 -0.027 0.000 2.192 37 G HA2 0.308 4.292 3.960 0.041 0.000 0.193 37 G HA3 0.308 4.292 3.960 0.041 0.000 0.193 37 G C 1.327 176.206 174.900 -0.035 0.000 0.999 37 G CA 0.362 45.446 45.100 -0.026 0.000 0.659 37 G HN 2.249 nan 8.290 nan 0.000 0.503 38 G N -0.537 108.235 108.800 -0.046 0.000 2.642 38 G HA2 -0.057 3.927 3.960 0.041 0.000 0.231 38 G HA3 -0.057 3.927 3.960 0.041 0.000 0.231 38 G C -0.057 174.800 174.900 -0.072 0.000 1.338 38 G CA -0.163 44.901 45.100 -0.060 0.000 0.883 38 G HN 1.223 nan 8.290 nan 0.000 0.570 39 I N 1.666 122.185 120.570 -0.085 0.000 2.304 39 I HA 0.227 4.421 4.170 0.041 0.000 0.291 39 I C 0.174 176.253 176.117 -0.065 0.000 1.018 39 I CA -0.419 60.822 61.300 -0.099 0.000 1.260 39 I CB 0.929 38.838 38.000 -0.151 0.000 1.390 39 I HN 0.542 nan 8.210 nan 0.000 0.475 40 N N 5.592 124.262 118.700 -0.051 0.000 2.686 40 N HA -0.208 4.556 4.740 0.041 0.000 0.261 40 N C 0.936 176.432 175.510 -0.024 0.000 1.001 40 N CA 1.270 54.302 53.050 -0.030 0.000 0.764 40 N CB -1.173 37.300 38.487 -0.024 0.000 0.898 40 N HN 1.113 nan 8.380 nan 0.000 0.544 41 G N -1.718 107.068 108.800 -0.025 0.000 2.189 41 G HA2 -0.337 3.647 3.960 0.041 0.000 0.267 41 G HA3 -0.337 3.647 3.960 0.041 0.000 0.267 41 G C -0.249 174.639 174.900 -0.021 0.000 0.975 41 G CA 0.781 45.869 45.100 -0.020 0.000 0.644 41 G HN 0.512 nan 8.290 nan 0.000 0.537 42 E N 0.288 120.471 120.200 -0.028 0.000 2.227 42 E HA 0.448 4.822 4.350 0.041 0.000 0.268 42 E C -0.005 176.573 176.600 -0.037 0.000 0.907 42 E CA -0.723 55.662 56.400 -0.026 0.000 0.786 42 E CB 1.202 30.891 29.700 -0.018 0.000 1.191 42 E HN 0.287 nan 8.360 nan 0.000 0.411 43 Q N 1.215 120.997 119.800 -0.031 0.000 2.340 43 Q HA 0.370 4.734 4.340 0.041 0.000 0.249 43 Q C 0.174 176.148 176.000 -0.042 0.000 0.957 43 Q CA -0.218 55.563 55.803 -0.037 0.000 0.882 43 Q CB 1.165 29.887 28.738 -0.027 0.000 1.235 43 Q HN 0.476 nan 8.270 nan 0.000 0.439 44 I N 2.043 122.579 120.570 -0.057 0.000 2.365 44 I HA 0.135 4.330 4.170 0.041 0.000 0.291 44 I C 0.275 176.364 176.117 -0.048 0.000 1.004 44 I CA -0.554 60.707 61.300 -0.065 0.000 1.311 44 I CB 0.844 38.786 38.000 -0.096 0.000 1.401 44 I HN 0.248 nan 8.210 nan 0.000 0.491 45 K N 7.912 128.290 120.400 -0.038 0.000 2.367 45 K HA 0.406 4.750 4.320 0.041 0.000 0.263 45 K C -0.937 175.640 176.600 -0.040 0.000 1.000 45 K CA -0.371 55.899 56.287 -0.030 0.000 0.891 45 K CB 0.521 33.013 32.500 -0.014 0.000 1.117 45 K HN 0.356 nan 8.250 nan 0.000 0.443 46 I N 6.079 126.623 120.570 -0.043 0.000 2.441 46 I HA 0.158 4.352 4.170 0.041 0.000 0.287 46 I C 0.265 176.361 176.117 -0.036 0.000 1.049 46 I CA -0.557 60.711 61.300 -0.054 0.000 1.381 46 I CB 0.720 38.691 38.000 -0.049 0.000 1.409 46 I HN 0.519 nan 8.210 nan 0.000 0.523 47 V N 5.777 125.657 119.914 -0.056 0.000 2.815 47 V HA 0.694 4.838 4.120 0.041 0.000 0.314 47 V C -0.463 175.645 176.094 0.024 0.000 1.064 47 V CA -0.924 61.378 62.300 0.004 0.000 0.952 47 V CB 2.286 34.137 31.823 0.048 0.000 1.020 47 V HN 0.501 nan 8.190 nan 0.000 0.439 48 L N 2.674 123.972 121.223 0.126 0.000 2.346 48 L HA 0.930 5.294 4.340 0.041 0.000 0.274 48 L C 0.373 177.430 176.870 0.312 0.000 1.007 48 L CA -0.418 54.520 54.840 0.163 0.000 0.818 48 L CB 2.142 44.254 42.059 0.089 0.000 1.284 48 L HN 1.003 nan 8.230 nan 0.000 0.424 49 G N 0.167 109.199 108.800 0.386 0.000 2.739 49 G HA2 0.381 4.365 3.960 0.041 0.000 0.291 49 G HA3 0.381 4.365 3.960 0.041 0.000 0.291 49 G C -1.840 173.161 174.900 0.168 0.000 1.478 49 G CA -0.257 44.993 45.100 0.250 0.000 1.062 49 G HN 0.472 nan 8.290 nan 0.000 0.532 50 D N 1.975 122.430 120.400 0.092 0.000 2.347 50 D HA 0.222 4.887 4.640 0.041 0.000 0.235 50 D C 0.767 177.119 176.300 0.087 0.000 1.149 50 D CA -0.648 53.405 54.000 0.089 0.000 0.850 50 D CB 1.528 42.365 40.800 0.062 0.000 1.061 50 D HN 0.420 nan 8.370 nan 0.000 0.487 51 D N 1.860 122.342 120.400 0.137 0.000 2.340 51 D HA -0.072 4.592 4.640 0.041 0.000 0.220 51 D C 1.026 177.378 176.300 0.087 0.000 1.039 51 D CA -0.166 53.908 54.000 0.123 0.000 0.866 51 D CB -0.141 40.782 40.800 0.205 0.000 0.913 51 D HN 0.150 nan 8.370 nan 0.000 0.523 52 V N -0.278 119.688 119.914 0.086 0.000 3.473 52 V HA -0.365 3.780 4.120 0.041 0.000 0.186 52 V C 0.867 177.012 176.094 0.084 0.000 0.493 52 V CA 0.835 63.180 62.300 0.074 0.000 1.050 52 V CB -2.904 28.950 31.823 0.052 0.000 1.180 52 V HN 0.396 nan 8.190 nan 0.000 1.120 53 S N -1.377 114.388 115.700 0.108 0.000 3.445 53 S HA -0.270 4.224 4.470 0.041 0.000 0.319 53 S C 0.248 174.889 174.600 0.068 0.000 1.209 53 S CA 1.576 59.844 58.200 0.113 0.000 0.934 53 S CB -0.766 62.519 63.200 0.142 0.000 0.999 53 S HN 1.211 nan 8.310 nan 0.000 0.582 54 D N -0.396 120.032 120.400 0.046 0.000 2.408 54 D HA 0.525 5.190 4.640 0.041 0.000 0.243 54 D C -1.323 174.972 176.300 -0.008 0.000 1.075 54 D CA -2.351 51.661 54.000 0.021 0.000 0.832 54 D CB 1.396 42.207 40.800 0.020 0.000 1.162 54 D HN -0.147 nan 8.370 nan 0.000 0.515 55 P HA -0.219 nan 4.420 nan 0.000 0.216 55 P C 1.065 178.329 177.300 -0.059 0.000 1.157 55 P CA 1.266 64.335 63.100 -0.052 0.000 0.880 55 P CB 0.224 31.900 31.700 -0.040 0.000 0.791 56 K N -0.529 119.848 120.400 -0.038 0.000 2.097 56 K HA -0.166 4.178 4.320 0.041 0.000 0.206 56 K C 2.183 178.758 176.600 -0.042 0.000 1.049 56 K CA 1.355 57.619 56.287 -0.039 0.000 0.933 56 K CB -0.872 31.613 32.500 -0.025 0.000 0.717 56 K HN 0.153 nan 8.250 nan 0.000 0.442 57 Q N 0.334 120.116 119.800 -0.030 0.000 2.119 57 Q HA -0.043 4.321 4.340 0.041 0.000 0.201 57 Q C 1.940 177.916 176.000 -0.040 0.000 0.972 57 Q CA 1.859 57.646 55.803 -0.025 0.000 0.847 57 Q CB -0.571 28.166 28.738 -0.002 0.000 0.903 57 Q HN 0.343 nan 8.270 nan 0.000 0.433 58 G N 0.304 109.070 108.800 -0.056 0.000 2.408 58 G HA2 -0.195 3.790 3.960 0.041 0.000 0.217 58 G HA3 -0.195 3.790 3.960 0.041 0.000 0.217 58 G C 1.411 176.229 174.900 -0.136 0.000 1.150 58 G CA 0.841 45.880 45.100 -0.101 0.000 0.776 58 G HN 0.406 nan 8.290 nan 0.000 0.542 59 I N 1.074 121.566 120.570 -0.130 0.000 2.179 59 I HA -0.191 4.004 4.170 0.041 0.000 0.242 59 I C 3.020 179.072 176.117 -0.107 0.000 1.088 59 I CA 1.191 62.412 61.300 -0.131 0.000 1.357 59 I CB -0.217 37.721 38.000 -0.104 0.000 1.051 59 I HN 0.092 nan 8.210 nan 0.000 0.409 60 S N 0.289 115.937 115.700 -0.086 0.000 2.370 60 S HA -0.153 4.341 4.470 0.041 0.000 0.226 60 S C 2.101 176.625 174.600 -0.126 0.000 1.033 60 S CA 1.255 59.406 58.200 -0.081 0.000 1.011 60 S CB -0.341 62.823 63.200 -0.061 0.000 0.852 60 S HN 0.231 nan 8.310 nan 0.000 0.457 61 V N 1.821 121.639 119.914 -0.159 0.000 2.343 61 V HA -0.209 3.935 4.120 0.041 0.000 0.247 61 V C 2.601 178.403 176.094 -0.486 0.000 1.051 61 V CA 1.717 63.816 62.300 -0.335 0.000 1.036 61 V CB -1.135 30.546 31.823 -0.236 0.000 0.654 61 V HN 0.552 nan 8.190 nan 0.000 0.451 62 A N 0.130 122.852 122.820 -0.165 0.000 1.898 62 A HA -0.193 4.152 4.320 0.041 0.000 0.216 62 A C 2.080 179.727 177.584 0.106 0.000 1.181 62 A CA 1.768 53.861 52.037 0.093 0.000 0.620 62 A CB -0.605 18.277 19.000 -0.197 0.000 0.819 62 A HN 0.581 nan 8.150 nan 0.000 0.442 63 N N -0.064 118.627 118.700 -0.014 0.000 2.166 63 N HA -0.169 4.596 4.740 0.041 0.000 0.186 63 N C 1.704 177.234 175.510 0.034 0.000 1.019 63 N CA 1.650 54.712 53.050 0.020 0.000 0.856 63 N CB -0.279 38.200 38.487 -0.014 0.000 0.993 63 N HN 0.708 nan 8.380 nan 0.000 0.426 64 K N 0.284 120.658 120.400 -0.044 0.000 2.026 64 K HA -0.092 4.252 4.320 0.041 0.000 0.208 64 K C 1.734 178.401 176.600 0.112 0.000 1.048 64 K CA 1.051 57.324 56.287 -0.023 0.000 0.929 64 K CB -0.182 32.248 32.500 -0.117 0.000 0.713 64 K HN -0.125 nan 8.250 nan 0.000 0.439 65 F N 1.216 121.239 119.950 0.121 0.000 2.043 65 F HA -0.236 4.312 4.527 0.035 0.000 0.297 65 F C 2.400 178.255 175.800 0.093 0.000 1.121 65 F CA 0.971 59.035 58.000 0.107 0.000 1.199 65 F CB -1.263 37.823 39.000 0.144 0.000 0.968 65 F HN -0.151 nan 8.300 nan 0.000 0.478 66 V N 0.363 120.475 119.914 0.329 0.000 2.277 66 V HA -0.394 3.750 4.120 0.041 0.000 0.253 66 V C 2.631 178.809 176.094 0.140 0.000 1.067 66 V CA 2.196 64.621 62.300 0.208 0.000 1.047 66 V CB -1.546 30.383 31.823 0.177 0.000 0.649 66 V HN 0.410 nan 8.190 nan 0.000 0.447 67 A N -0.447 122.447 122.820 0.123 0.000 1.972 67 A HA -0.207 4.138 4.320 0.041 0.000 0.219 67 A C 1.765 179.402 177.584 0.088 0.000 1.169 67 A CA 1.878 53.967 52.037 0.087 0.000 0.635 67 A CB -0.493 18.546 19.000 0.066 0.000 0.810 67 A HN 0.580 nan 8.150 nan 0.000 0.446 68 D N -1.011 119.461 120.400 0.119 0.000 2.336 68 D HA 0.287 4.951 4.640 0.041 0.000 0.229 68 D C 1.235 177.583 176.300 0.081 0.000 1.061 68 D CA 0.992 55.054 54.000 0.104 0.000 0.875 68 D CB -0.143 40.740 40.800 0.138 0.000 0.904 68 D HN 0.582 nan 8.370 nan 0.000 0.525 69 G N 0.395 109.242 108.800 0.077 0.000 2.147 69 G HA2 -0.284 3.700 3.960 0.041 0.000 0.244 69 G HA3 -0.284 3.700 3.960 0.041 0.000 0.244 69 G C 0.425 175.342 174.900 0.028 0.000 1.005 69 G CA 0.073 45.202 45.100 0.047 0.000 0.713 69 G HN 0.295 nan 8.290 nan 0.000 0.515 70 V N 0.289 120.225 119.914 0.038 0.000 2.763 70 V HA 0.243 4.387 4.120 0.041 0.000 0.306 70 V C 1.401 177.446 176.094 -0.081 0.000 1.059 70 V CA 0.774 63.053 62.300 -0.035 0.000 1.138 70 V CB 1.441 33.215 31.823 -0.081 0.000 0.940 70 V HN 0.300 nan 8.190 nan 0.000 0.489 71 K N 2.861 123.185 120.400 -0.128 0.000 2.435 71 K HA 0.323 4.668 4.320 0.041 0.000 0.199 71 K C -0.428 175.740 176.600 -0.720 0.000 1.153 71 K CA 0.560 56.641 56.287 -0.344 0.000 0.974 71 K CB 0.646 32.975 32.500 -0.284 0.000 0.997 71 K HN 0.530 nan 8.250 nan 0.000 0.547 72 F N -0.023 119.828 119.950 -0.166 0.000 2.581 72 F HA 0.375 4.935 4.527 0.054 0.000 0.311 72 F C -0.437 175.172 175.800 -0.318 0.000 1.113 72 F CA -1.142 56.736 58.000 -0.204 0.000 0.935 72 F CB 2.033 40.932 39.000 -0.167 0.000 1.232 72 F HN -0.482 nan 8.300 nan 0.000 0.445 73 V N 3.603 123.404 119.914 -0.189 0.000 2.444 73 V HA 0.427 4.572 4.120 0.041 0.000 0.294 73 V C -0.709 175.301 176.094 -0.141 0.000 1.022 73 V CA -0.861 61.249 62.300 -0.316 0.000 0.850 73 V CB 1.917 33.409 31.823 -0.551 0.000 0.992 73 V HN 0.524 nan 8.190 nan 0.000 0.426 74 V N 5.099 124.931 119.914 -0.136 0.000 2.385 74 V HA 0.908 5.053 4.120 0.041 0.000 0.269 74 V C 0.745 176.790 176.094 -0.082 0.000 1.043 74 V CA 0.847 63.110 62.300 -0.061 0.000 0.906 74 V CB 0.470 32.266 31.823 -0.046 0.000 0.995 74 V HN 1.219 nan 8.190 nan 0.000 0.467 75 G N 3.978 112.760 108.800 -0.029 0.000 2.369 75 G HA2 0.097 4.082 3.960 0.041 0.000 0.293 75 G HA3 0.097 4.082 3.960 0.041 0.000 0.293 75 G C -0.938 174.025 174.900 0.105 0.000 1.301 75 G CA -0.828 44.239 45.100 -0.055 0.000 0.913 75 G HN 0.586 nan 8.290 nan 0.000 0.540 76 H N -1.461 117.619 119.070 0.016 0.000 2.885 76 H HA 0.532 5.112 4.556 0.039 0.000 0.263 76 H C 0.966 176.274 175.328 -0.033 0.000 1.564 76 H CA 0.098 56.175 56.048 0.047 0.000 1.632 76 H CB 1.159 30.972 29.762 0.084 0.000 1.650 76 H HN 0.299 nan 8.280 nan 0.000 0.928 77 F N 0.619 120.552 119.950 -0.028 0.000 2.164 77 F HA 0.070 4.621 4.527 0.040 0.000 0.287 77 F C 0.742 176.370 175.800 -0.287 0.000 1.086 77 F CA 0.257 58.123 58.000 -0.224 0.000 1.249 77 F CB 0.022 38.909 39.000 -0.187 0.000 1.059 77 F HN 0.306 nan 8.300 nan 0.000 0.490 78 N N 1.001 119.562 118.700 -0.231 0.000 2.520 78 N HA 0.010 4.775 4.740 0.041 0.000 0.273 78 N C 0.962 176.303 175.510 -0.282 0.000 1.155 78 N CA 0.329 53.162 53.050 -0.361 0.000 0.967 78 N CB 1.645 40.068 38.487 -0.108 0.000 1.092 78 N HN 0.161 nan 8.380 nan 0.000 0.457 79 S N 1.889 117.408 115.700 -0.301 0.000 2.370 79 S HA -0.128 4.366 4.470 0.041 0.000 0.226 79 S C 1.896 176.446 174.600 -0.084 0.000 1.033 79 S CA 1.507 59.599 58.200 -0.179 0.000 1.011 79 S CB -0.266 62.886 63.200 -0.080 0.000 0.852 79 S HN 0.825 nan 8.310 nan 0.000 0.457 80 G N 0.298 109.060 108.800 -0.063 0.000 2.534 80 G HA2 -0.043 3.941 3.960 0.041 0.000 0.217 80 G HA3 -0.043 3.941 3.960 0.041 0.000 0.217 80 G C 1.280 176.146 174.900 -0.057 0.000 1.128 80 G CA 0.588 45.666 45.100 -0.037 0.000 0.784 80 G HN 0.436 nan 8.290 nan 0.000 0.542 81 V N 0.443 120.307 119.914 -0.084 0.000 2.500 81 V HA -0.065 4.080 4.120 0.041 0.000 0.243 81 V C 2.965 178.938 176.094 -0.202 0.000 1.039 81 V CA 1.808 64.023 62.300 -0.143 0.000 1.053 81 V CB -0.071 31.676 31.823 -0.126 0.000 0.695 81 V HN 0.318 nan 8.190 nan 0.000 0.463 82 S N 0.283 115.903 115.700 -0.133 0.000 2.368 82 S HA -0.133 4.361 4.470 0.041 0.000 0.225 82 S C 1.902 176.607 174.600 0.176 0.000 1.030 82 S CA 1.671 59.855 58.200 -0.028 0.000 0.999 82 S CB -0.315 62.735 63.200 -0.250 0.000 0.844 82 S HN 0.454 nan 8.310 nan 0.000 0.459 83 I N 2.206 122.868 120.570 0.153 0.000 2.099 83 I HA -0.163 4.032 4.170 0.041 0.000 0.239 83 I C -0.647 175.491 176.117 0.034 0.000 1.066 83 I CA 1.291 62.697 61.300 0.177 0.000 1.324 83 I CB -1.309 36.758 38.000 0.111 0.000 1.037 83 I HN 0.256 nan 8.210 nan 0.000 0.401 84 P HA -0.124 nan 4.420 nan 0.000 0.217 84 P C 1.397 178.599 177.300 -0.163 0.000 1.151 84 P CA 1.889 64.936 63.100 -0.088 0.000 0.828 84 P CB -0.025 31.620 31.700 -0.092 0.000 0.788 85 A N 1.131 123.816 122.820 -0.226 0.000 1.972 85 A HA -0.164 4.181 4.320 0.041 0.000 0.219 85 A C 2.471 179.707 177.584 -0.580 0.000 1.169 85 A CA 2.301 54.072 52.037 -0.442 0.000 0.635 85 A CB -1.599 17.118 19.000 -0.471 0.000 0.810 85 A HN 0.390 nan 8.150 nan 0.000 0.446 86 S N -0.007 115.599 115.700 -0.156 0.000 2.419 86 S HA -0.201 4.294 4.470 0.041 0.000 0.233 86 S C 1.585 176.106 174.600 -0.131 0.000 1.016 86 S CA 1.408 59.597 58.200 -0.018 0.000 0.974 86 S CB -0.440 62.789 63.200 0.048 0.000 0.786 86 S HN 0.693 nan 8.310 nan 0.000 0.492 87 E N 0.918 121.028 120.200 -0.149 0.000 2.047 87 E HA -0.056 4.319 4.350 0.041 0.000 0.191 87 E C 2.168 178.709 176.600 -0.098 0.000 0.987 87 E CA 1.248 57.583 56.400 -0.109 0.000 0.799 87 E CB -0.401 29.245 29.700 -0.088 0.000 0.752 87 E HN 0.387 nan 8.360 nan 0.000 0.449 88 V N 0.879 120.684 119.914 -0.182 0.000 2.332 88 V HA -0.294 3.850 4.120 0.041 0.000 0.248 88 V C 1.896 177.971 176.094 -0.032 0.000 1.055 88 V CA 1.854 64.064 62.300 -0.150 0.000 1.038 88 V CB -0.681 30.990 31.823 -0.254 0.000 0.651 88 V HN 0.343 nan 8.190 nan 0.000 0.450 89 Y N 0.079 120.399 120.300 0.033 0.000 2.184 89 Y HA -0.099 4.470 4.550 0.032 0.000 0.290 89 Y C 2.604 178.505 175.900 0.002 0.000 1.129 89 Y CA 0.678 58.794 58.100 0.026 0.000 1.144 89 Y CB -0.557 37.905 38.460 0.003 0.000 0.995 89 Y HN 0.214 nan 8.280 nan 0.000 0.513 90 A N 0.299 123.149 122.820 0.050 0.000 1.948 90 A HA -0.221 4.123 4.320 0.041 0.000 0.220 90 A C 2.027 179.808 177.584 0.328 0.000 1.177 90 A CA 1.874 53.913 52.037 0.003 0.000 0.636 90 A CB -0.419 18.509 19.000 -0.120 0.000 0.815 90 A HN 0.358 nan 8.150 nan 0.000 0.449 91 E N -0.398 119.918 120.200 0.193 0.000 2.299 91 E HA -0.044 4.330 4.350 0.041 0.000 0.193 91 E C 0.131 176.836 176.600 0.175 0.000 0.998 91 E CA 0.660 57.162 56.400 0.170 0.000 0.851 91 E CB -0.134 29.619 29.700 0.089 0.000 0.795 91 E HN 0.738 nan 8.360 nan 0.000 0.492 92 N N -0.761 118.061 118.700 0.204 0.000 2.401 92 N HA 0.194 4.958 4.740 0.041 0.000 0.264 92 N C 0.075 175.705 175.510 0.200 0.000 1.238 92 N CA 0.426 53.579 53.050 0.172 0.000 0.889 92 N CB 1.467 40.046 38.487 0.153 0.000 1.196 92 N HN 0.039 nan 8.380 nan 0.000 0.511 93 G N 1.001 109.988 108.800 0.310 0.000 2.295 93 G HA2 -0.270 3.714 3.960 0.041 0.000 0.287 93 G HA3 -0.270 3.714 3.960 0.041 0.000 0.287 93 G C -0.278 174.804 174.900 0.303 0.000 1.055 93 G CA 0.019 45.317 45.100 0.330 0.000 0.922 93 G HN 0.375 nan 8.290 nan 0.000 0.503 94 I N -0.005 120.746 120.570 0.302 0.000 2.418 94 I HA 0.389 4.583 4.170 0.041 0.000 0.287 94 I C 0.419 176.451 176.117 -0.142 0.000 1.008 94 I CA -0.949 60.349 61.300 -0.003 0.000 1.104 94 I CB 1.881 39.858 38.000 -0.038 0.000 1.264 94 I HN 0.131 nan 8.210 nan 0.000 0.438 95 L N 6.755 127.848 121.223 -0.217 0.000 2.319 95 L HA 0.321 4.685 4.340 0.041 0.000 0.280 95 L C 0.114 176.938 176.870 -0.077 0.000 1.099 95 L CA 0.033 54.786 54.840 -0.146 0.000 0.828 95 L CB 0.753 42.849 42.059 0.061 0.000 1.150 95 L HN 0.662 nan 8.230 nan 0.000 0.442 96 E N 6.292 126.491 120.200 -0.001 0.000 2.145 96 E HA 0.352 4.726 4.350 0.041 0.000 0.270 96 E C -1.372 175.392 176.600 0.273 0.000 0.906 96 E CA -0.689 55.780 56.400 0.115 0.000 0.761 96 E CB 1.727 31.602 29.700 0.291 0.000 1.116 96 E HN 0.690 nan 8.360 nan 0.000 0.408 97 I N 4.383 125.077 120.570 0.206 0.000 2.411 97 I HA 0.247 4.441 4.170 0.041 0.000 0.284 97 I C -0.629 175.601 176.117 0.187 0.000 1.012 97 I CA -0.336 61.114 61.300 0.250 0.000 1.119 97 I CB 1.661 39.741 38.000 0.133 0.000 1.261 97 I HN 0.497 nan 8.210 nan 0.000 0.448 98 T N 8.302 122.968 114.554 0.187 0.000 2.856 98 T HA 0.442 4.817 4.350 0.041 0.000 0.292 98 T C -1.745 172.999 174.700 0.075 0.000 0.980 98 T CA -1.739 60.374 62.100 0.023 0.000 1.091 98 T CB 1.274 69.980 68.868 -0.270 0.000 0.936 98 T HN 0.499 nan 8.240 nan 0.000 0.503 99 P HA 0.300 nan 4.420 nan 0.000 0.255 99 P C 0.208 177.508 177.300 -0.001 0.000 1.248 99 P CA 0.130 63.333 63.100 0.171 0.000 0.807 99 P CB 0.398 32.232 31.700 0.224 0.000 1.150 100 A N -1.076 121.584 122.820 -0.266 0.000 2.414 100 A HA 0.525 4.869 4.320 0.041 0.000 0.165 100 A C 0.986 178.207 177.584 -0.605 0.000 1.718 100 A CA 0.351 51.951 52.037 -0.729 0.000 1.268 100 A CB -0.447 17.839 19.000 -1.189 0.000 1.547 100 A HN 0.143 nan 8.150 nan 0.000 0.462 101 A N 1.294 123.819 122.820 -0.492 0.000 2.451 101 A HA 0.488 4.833 4.320 0.041 0.000 0.266 101 A C 1.111 178.520 177.584 -0.292 0.000 1.119 101 A CA 0.834 52.571 52.037 -0.499 0.000 0.786 101 A CB -0.282 18.356 19.000 -0.604 0.000 1.061 101 A HN 0.853 nan 8.150 nan 0.000 0.503 102 T N -0.160 114.284 114.554 -0.183 0.000 3.010 102 T HA 0.092 4.466 4.350 0.041 0.000 0.257 102 T C 0.584 175.332 174.700 0.080 0.000 1.020 102 T CA -0.181 61.931 62.100 0.019 0.000 0.938 102 T CB -0.311 68.620 68.868 0.106 0.000 1.049 102 T HN 0.621 nan 8.240 nan 0.000 0.522 103 N N 2.843 121.579 118.700 0.061 0.000 2.468 103 N HA 0.081 4.845 4.740 0.041 0.000 0.265 103 N C -1.832 173.742 175.510 0.106 0.000 1.199 103 N CA -1.310 51.791 53.050 0.085 0.000 0.928 103 N CB 1.649 40.178 38.487 0.069 0.000 1.059 103 N HN -0.034 nan 8.380 nan 0.000 0.467 104 P HA -0.158 nan 4.420 nan 0.000 0.217 104 P C 1.448 178.801 177.300 0.087 0.000 1.151 104 P CA 0.797 63.948 63.100 0.085 0.000 0.849 104 P CB 0.261 31.991 31.700 0.050 0.000 0.787 105 V N -1.118 118.841 119.914 0.075 0.000 2.546 105 V HA -0.254 3.890 4.120 0.041 0.000 0.254 105 V C 2.115 178.256 176.094 0.078 0.000 1.076 105 V CA 1.597 63.930 62.300 0.056 0.000 1.087 105 V CB -1.401 30.447 31.823 0.042 0.000 0.674 105 V HN 0.041 nan 8.190 nan 0.000 0.470 106 F N 2.337 122.276 119.950 -0.019 0.000 2.126 106 F HA -0.201 4.354 4.527 0.047 0.000 0.299 106 F C 2.258 178.034 175.800 -0.040 0.000 1.096 106 F CA 2.032 60.017 58.000 -0.025 0.000 1.255 106 F CB -0.318 38.675 39.000 -0.011 0.000 0.997 106 F HN 0.314 nan 8.300 nan 0.000 0.479 107 T N -3.494 111.038 114.554 -0.037 0.000 3.134 107 T HA 0.202 4.576 4.350 0.041 0.000 0.260 107 T C 0.794 175.433 174.700 -0.102 0.000 1.027 107 T CA -0.162 61.844 62.100 -0.156 0.000 0.913 107 T CB 0.012 68.858 68.868 -0.036 0.000 1.046 107 T HN 0.134 nan 8.240 nan 0.000 0.553 108 E N 1.251 121.411 120.200 -0.066 0.000 2.496 108 E HA 0.267 4.642 4.350 0.041 0.000 0.200 108 E C 0.922 177.489 176.600 -0.056 0.000 1.016 108 E CA -0.075 56.300 56.400 -0.043 0.000 0.962 108 E CB 0.497 30.191 29.700 -0.010 0.000 1.071 108 E HN 0.505 nan 8.360 nan 0.000 0.457 109 R N -0.700 119.743 120.500 -0.094 0.000 2.472 109 R HA 0.163 4.528 4.340 0.041 0.000 0.279 109 R C 1.000 177.252 176.300 -0.080 0.000 0.953 109 R CA 0.435 56.486 56.100 -0.083 0.000 1.088 109 R CB 0.836 31.074 30.300 -0.102 0.000 1.197 109 R HN 0.167 nan 8.270 nan 0.000 0.536 110 G N 1.534 110.283 108.800 -0.085 0.000 2.155 110 G HA2 -0.295 3.689 3.960 0.041 0.000 0.257 110 G HA3 -0.295 3.689 3.960 0.041 0.000 0.257 110 G C 0.154 175.020 174.900 -0.057 0.000 0.983 110 G CA -0.041 45.025 45.100 -0.058 0.000 0.676 110 G HN 0.186 nan 8.290 nan 0.000 0.528 111 L N 0.462 121.606 121.223 -0.132 0.000 2.456 111 L HA 0.122 4.486 4.340 0.041 0.000 0.272 111 L C 2.184 178.959 176.870 -0.159 0.000 1.189 111 L CA -0.226 54.514 54.840 -0.166 0.000 0.846 111 L CB 0.317 42.187 42.059 -0.314 0.000 1.111 111 L HN 0.493 nan 8.230 nan 0.000 0.475 112 W N 3.129 124.381 121.300 -0.081 0.000 2.465 112 W HA -0.105 4.555 4.660 -0.001 0.000 0.268 112 W C 1.051 177.554 176.519 -0.026 0.000 1.242 112 W CA 0.898 58.214 57.345 -0.047 0.000 1.248 112 W CB -0.546 28.915 29.460 0.002 0.000 1.118 112 W HN 0.789 nan 8.180 nan 0.000 0.587 113 N N 1.587 119.767 118.700 -0.866 0.000 2.205 113 N HA -0.039 4.726 4.740 0.041 0.000 0.201 113 N C -0.090 175.192 175.510 -0.381 0.000 1.128 113 N CA 0.581 53.063 53.050 -0.947 0.000 0.867 113 N CB -0.548 36.848 38.487 -1.818 0.000 0.996 113 N HN -0.001 nan 8.380 nan 0.000 0.503 114 T N -1.070 113.158 114.554 -0.544 0.000 2.743 114 T HA 0.623 4.997 4.350 0.041 0.000 0.292 114 T C -0.587 173.776 174.700 -0.563 0.000 0.972 114 T CA -0.586 61.200 62.100 -0.524 0.000 0.967 114 T CB 0.069 68.364 68.868 -0.955 0.000 0.926 114 T HN 0.010 nan 8.240 nan 0.000 0.459 115 F N 1.159 121.163 119.950 0.090 0.000 2.631 115 F HA 0.758 5.306 4.527 0.036 0.000 0.328 115 F C 0.696 176.711 175.800 0.358 0.000 1.067 115 F CA -1.437 56.667 58.000 0.173 0.000 0.969 115 F CB 2.207 41.189 39.000 -0.031 0.000 1.332 115 F HN 0.436 nan 8.300 nan 0.000 0.490 116 R N -0.951 119.892 120.500 0.573 0.000 2.808 116 R HA 0.484 4.848 4.340 0.041 0.000 0.272 116 R C -0.372 176.220 176.300 0.486 0.000 0.995 116 R CA -0.675 55.688 56.100 0.438 0.000 0.917 116 R CB 1.718 32.216 30.300 0.330 0.000 1.217 116 R HN 0.740 nan 8.270 nan 0.000 0.471 117 T N -3.717 111.068 114.554 0.386 0.000 3.054 117 T HA 0.142 4.516 4.350 0.041 0.000 0.255 117 T C 0.956 175.907 174.700 0.418 0.000 1.035 117 T CA -0.319 62.011 62.100 0.383 0.000 0.941 117 T CB -0.558 68.531 68.868 0.369 0.000 1.026 117 T HN 0.676 nan 8.240 nan 0.000 0.533 118 C N 0.171 119.667 119.300 0.328 0.000 2.531 118 C HA 0.994 5.479 4.460 0.041 0.000 0.369 118 C C 1.352 176.445 174.990 0.172 0.000 1.258 118 C CA -0.827 58.331 59.018 0.232 0.000 1.876 118 C CB 0.819 28.642 27.740 0.139 0.000 2.256 118 C HN 0.409 nan 8.230 nan 0.000 0.510 119 G N 0.314 109.191 108.800 0.129 0.000 2.553 119 G HA2 0.650 4.634 3.960 0.041 0.000 0.278 119 G HA3 0.650 4.634 3.960 0.041 0.000 0.278 119 G C -0.542 174.549 174.900 0.318 0.000 1.349 119 G CA -0.846 44.390 45.100 0.226 0.000 1.037 119 G HN 1.097 nan 8.290 nan 0.000 0.508 120 R N -1.371 119.330 120.500 0.335 0.000 2.867 120 R HA 0.440 4.805 4.340 0.041 0.000 0.268 120 R C -0.817 175.568 176.300 0.142 0.000 1.014 120 R CA -0.895 55.330 56.100 0.209 0.000 0.946 120 R CB 1.578 31.974 30.300 0.161 0.000 1.208 120 R HN 0.261 nan 8.270 nan 0.000 0.477 121 D N 0.746 121.188 120.400 0.070 0.000 2.317 121 D HA -0.113 4.551 4.640 0.041 0.000 0.211 121 D C 0.877 177.163 176.300 -0.024 0.000 0.966 121 D CA 1.065 55.058 54.000 -0.013 0.000 0.876 121 D CB 0.046 40.838 40.800 -0.014 0.000 0.927 121 D HN 0.599 nan 8.370 nan 0.000 0.519 122 D N 0.861 121.270 120.400 0.016 0.000 2.144 122 D HA -0.199 4.465 4.640 0.041 0.000 0.199 122 D C 1.738 178.055 176.300 0.028 0.000 0.984 122 D CA 0.955 54.964 54.000 0.015 0.000 0.834 122 D CB -0.600 40.217 40.800 0.028 0.000 0.955 122 D HN 0.244 nan 8.370 nan 0.000 0.465 123 Q N 0.137 119.979 119.800 0.070 0.000 2.016 123 Q HA -0.164 4.201 4.340 0.041 0.000 0.200 123 Q C 2.423 178.447 176.000 0.041 0.000 0.978 123 Q CA 1.417 57.295 55.803 0.124 0.000 0.833 123 Q CB -0.234 28.669 28.738 0.277 0.000 0.895 123 Q HN 0.392 nan 8.270 nan 0.000 0.427 124 Q N -0.045 119.646 119.800 -0.183 0.000 2.084 124 Q HA -0.134 4.230 4.340 0.041 0.000 0.202 124 Q C 2.046 177.945 176.000 -0.167 0.000 0.978 124 Q CA 1.467 56.981 55.803 -0.480 0.000 0.844 124 Q CB -0.220 27.996 28.738 -0.870 0.000 0.898 124 Q HN 0.460 nan 8.270 nan 0.000 0.426 125 G N -0.473 108.265 108.800 -0.104 0.000 2.421 125 G HA2 -0.168 3.816 3.960 0.041 0.000 0.217 125 G HA3 -0.168 3.816 3.960 0.041 0.000 0.217 125 G C 1.241 176.115 174.900 -0.044 0.000 1.143 125 G CA 0.590 45.645 45.100 -0.076 0.000 0.784 125 G HN 0.517 nan 8.290 nan 0.000 0.541 126 G N 1.674 110.467 108.800 -0.011 0.000 2.514 126 G HA2 -0.242 3.742 3.960 0.041 0.000 0.217 126 G HA3 -0.242 3.742 3.960 0.041 0.000 0.217 126 G C 1.661 176.591 174.900 0.051 0.000 1.198 126 G CA 1.116 46.229 45.100 0.022 0.000 0.780 126 G HN 0.272 nan 8.290 nan 0.000 0.565 127 I N 1.994 122.610 120.570 0.077 0.000 2.163 127 I HA -0.190 4.004 4.170 0.041 0.000 0.243 127 I C 3.256 179.469 176.117 0.160 0.000 1.085 127 I CA 1.398 62.779 61.300 0.135 0.000 1.347 127 I CB -1.481 36.624 38.000 0.174 0.000 1.044 127 I HN 0.284 nan 8.210 nan 0.000 0.408 128 A N 0.856 123.738 122.820 0.103 0.000 1.873 128 A HA -0.029 4.315 4.320 0.041 0.000 0.215 128 A C 2.540 180.175 177.584 0.085 0.000 1.186 128 A CA 1.692 53.799 52.037 0.117 0.000 0.616 128 A CB -1.387 17.654 19.000 0.069 0.000 0.823 128 A HN 0.415 nan 8.150 nan 0.000 0.442 129 G N -0.183 108.606 108.800 -0.018 0.000 2.476 129 G HA2 -0.333 3.652 3.960 0.041 0.000 0.218 129 G HA3 -0.333 3.652 3.960 0.041 0.000 0.218 129 G C 1.677 176.613 174.900 0.061 0.000 1.164 129 G CA 1.416 46.502 45.100 -0.024 0.000 0.768 129 G HN 0.586 nan 8.290 nan 0.000 0.560 130 K N -0.856 119.594 120.400 0.083 0.000 2.026 130 K HA -0.174 4.170 4.320 0.041 0.000 0.208 130 K C 2.222 178.906 176.600 0.139 0.000 1.048 130 K CA 1.354 57.694 56.287 0.087 0.000 0.929 130 K CB -0.416 32.134 32.500 0.083 0.000 0.713 130 K HN 0.318 nan 8.250 nan 0.000 0.439 131 Y N 1.585 121.953 120.300 0.113 0.000 2.207 131 Y HA -0.216 4.359 4.550 0.041 0.000 0.287 131 Y C 1.724 177.761 175.900 0.227 0.000 1.156 131 Y CA 1.553 59.778 58.100 0.208 0.000 1.182 131 Y CB -0.157 38.446 38.460 0.237 0.000 0.979 131 Y HN 0.059 nan 8.280 nan 0.000 0.521 132 L N -0.862 120.632 121.223 0.451 0.000 2.127 132 L HA -0.247 4.117 4.340 0.041 0.000 0.211 132 L C 2.626 179.635 176.870 0.231 0.000 1.089 132 L CA 1.188 56.297 54.840 0.449 0.000 0.757 132 L CB -0.871 41.363 42.059 0.291 0.000 0.899 132 L HN 0.343 nan 8.230 nan 0.000 0.434 133 A N -0.636 122.244 122.820 0.099 0.000 1.930 133 A HA -0.141 4.203 4.320 0.041 0.000 0.215 133 A C 1.727 179.240 177.584 -0.117 0.000 1.176 133 A CA 1.291 53.332 52.037 0.007 0.000 0.632 133 A CB -0.261 18.737 19.000 -0.002 0.000 0.819 133 A HN 0.278 nan 8.150 nan 0.000 0.445 134 D N -1.336 118.925 120.400 -0.232 0.000 2.347 134 D HA 0.014 4.678 4.640 0.041 0.000 0.215 134 D C 0.995 176.728 176.300 -0.946 0.000 0.976 134 D CA 0.861 54.530 54.000 -0.551 0.000 0.884 134 D CB 0.015 40.427 40.800 -0.647 0.000 0.915 134 D HN 0.655 nan 8.370 nan 0.000 0.526 135 H N -2.417 116.376 119.070 -0.461 0.000 3.899 135 H HA 0.148 4.728 4.556 0.041 0.000 0.260 135 H C 0.001 174.833 175.328 -0.827 0.000 1.122 135 H CA 0.087 55.697 56.048 -0.731 0.000 1.165 135 H CB 0.658 29.745 29.762 -1.124 0.000 1.503 135 H HN 0.037 nan 8.280 nan 0.000 0.671 136 F N 1.606 121.626 119.950 0.117 0.000 2.841 136 F HA 0.307 4.858 4.527 0.040 0.000 0.358 136 F C 1.685 177.519 175.800 0.056 0.000 1.261 136 F CA -0.559 57.502 58.000 0.101 0.000 1.233 136 F CB 0.478 39.561 39.000 0.138 0.000 1.008 136 F HN -0.150 nan 8.300 nan 0.000 0.507 137 K N 0.945 121.402 120.400 0.095 0.000 2.090 137 K HA -0.248 4.096 4.320 0.041 0.000 0.218 137 K C 0.538 177.185 176.600 0.077 0.000 1.055 137 K CA 2.474 58.794 56.287 0.054 0.000 0.941 137 K CB -0.021 32.476 32.500 -0.005 0.000 0.722 137 K HN 0.250 nan 8.250 nan 0.000 0.458 138 D N -0.395 120.059 120.400 0.090 0.000 2.462 138 D HA 0.156 4.820 4.640 0.041 0.000 0.221 138 D C -0.535 175.821 176.300 0.093 0.000 1.173 138 D CA 0.078 54.123 54.000 0.076 0.000 0.831 138 D CB 0.781 41.614 40.800 0.055 0.000 1.001 138 D HN 0.322 nan 8.370 nan 0.000 0.499 139 A N 0.975 123.876 122.820 0.135 0.000 2.351 139 A HA 0.223 4.567 4.320 0.041 0.000 0.257 139 A C 0.474 178.104 177.584 0.076 0.000 1.087 139 A CA -0.244 51.864 52.037 0.118 0.000 0.798 139 A CB 0.626 19.721 19.000 0.159 0.000 1.033 139 A HN -0.069 nan 8.150 nan 0.000 0.488 140 K N 1.606 122.036 120.400 0.049 0.000 2.292 140 K HA 0.354 4.699 4.320 0.041 0.000 0.290 140 K C -1.089 175.528 176.600 0.028 0.000 1.083 140 K CA -0.167 56.142 56.287 0.038 0.000 0.918 140 K CB 0.781 33.298 32.500 0.028 0.000 1.089 140 K HN 0.372 nan 8.250 nan 0.000 0.473 141 V N 2.737 122.677 119.914 0.043 0.000 2.407 141 V HA 0.336 4.480 4.120 0.041 0.000 0.278 141 V C 0.173 176.300 176.094 0.056 0.000 1.037 141 V CA -0.787 61.539 62.300 0.044 0.000 0.900 141 V CB 1.329 33.192 31.823 0.067 0.000 0.983 141 V HN 0.818 nan 8.190 nan 0.000 0.459 142 A N 6.200 129.050 122.820 0.050 0.000 2.306 142 A HA 0.827 5.172 4.320 0.041 0.000 0.314 142 A C -0.526 177.116 177.584 0.098 0.000 1.164 142 A CA -0.514 51.560 52.037 0.062 0.000 0.822 142 A CB 0.471 19.489 19.000 0.031 0.000 1.130 142 A HN 0.785 nan 8.150 nan 0.000 0.496 143 I N 3.849 124.481 120.570 0.103 0.000 2.354 143 I HA 0.298 4.492 4.170 0.041 0.000 0.286 143 I C -0.812 175.275 176.117 -0.051 0.000 1.007 143 I CA -0.303 61.062 61.300 0.108 0.000 1.167 143 I CB 0.982 39.078 38.000 0.161 0.000 1.320 143 I HN 0.397 nan 8.210 nan 0.000 0.458 144 I N 6.071 126.642 120.570 0.002 0.000 2.603 144 I HA 0.486 4.681 4.170 0.041 0.000 0.300 144 I C -0.386 175.657 176.117 -0.123 0.000 1.017 144 I CA -0.590 60.675 61.300 -0.057 0.000 1.098 144 I CB 1.578 39.660 38.000 0.137 0.000 1.279 144 I HN 0.643 nan 8.210 nan 0.000 0.437 145 H N 1.172 120.074 119.070 -0.280 0.000 3.016 145 H HA 0.482 5.063 4.556 0.041 0.000 0.362 145 H C -0.727 174.355 175.328 -0.411 0.000 1.233 145 H CA -0.911 54.800 56.048 -0.560 0.000 1.124 145 H CB 1.058 30.550 29.762 -0.449 0.000 1.850 145 H HN 0.466 nan 8.280 nan 0.000 0.549 146 D N 0.582 120.779 120.400 -0.338 0.000 2.336 146 D HA 0.051 4.715 4.640 0.041 0.000 0.228 146 D C -0.211 176.143 176.300 0.091 0.000 1.120 146 D CA -0.383 53.585 54.000 -0.054 0.000 0.839 146 D CB -0.194 40.595 40.800 -0.018 0.000 0.932 146 D HN 0.719 nan 8.370 nan 0.000 0.509 147 K N -0.644 119.932 120.400 0.293 0.000 3.209 147 K HA -0.175 4.169 4.320 0.041 0.000 0.289 147 K C 0.033 176.674 176.600 0.068 0.000 1.191 147 K CA 1.243 57.661 56.287 0.218 0.000 0.851 147 K CB -2.548 30.044 32.500 0.154 0.000 1.242 147 K HN 0.609 nan 8.250 nan 0.000 0.480 148 T N -3.297 111.268 114.554 0.017 0.000 2.944 148 T HA 0.398 4.772 4.350 0.041 0.000 0.284 148 T C -1.830 172.847 174.700 -0.038 0.000 1.010 148 T CA -2.017 60.085 62.100 0.004 0.000 1.025 148 T CB 1.837 70.726 68.868 0.035 0.000 1.079 148 T HN -0.325 nan 8.240 nan 0.000 0.516 149 P HA -0.125 nan 4.420 nan 0.000 0.216 149 P C 1.103 178.387 177.300 -0.028 0.000 1.153 149 P CA 0.945 64.029 63.100 -0.027 0.000 0.858 149 P CB -0.174 31.523 31.700 -0.004 0.000 0.789 150 Y N 0.493 120.717 120.300 -0.127 0.000 2.163 150 Y HA -0.052 4.522 4.550 0.040 0.000 0.288 150 Y C 2.388 178.183 175.900 -0.176 0.000 1.136 150 Y CA 2.068 60.074 58.100 -0.157 0.000 1.147 150 Y CB -1.131 37.208 38.460 -0.201 0.000 0.987 150 Y HN -0.144 nan 8.280 nan 0.000 0.509 151 G N -0.453 108.096 108.800 -0.418 0.000 2.394 151 G HA2 -0.239 3.745 3.960 0.041 0.000 0.214 151 G HA3 -0.239 3.745 3.960 0.041 0.000 0.214 151 G C 1.573 176.163 174.900 -0.516 0.000 1.176 151 G CA 0.677 45.387 45.100 -0.650 0.000 0.786 151 G HN 0.496 nan 8.290 nan 0.000 0.533 152 Q N 0.120 119.681 119.800 -0.399 0.000 2.119 152 Q HA 0.005 4.369 4.340 0.041 0.000 0.201 152 Q C 2.615 178.414 176.000 -0.335 0.000 0.972 152 Q CA 1.525 57.005 55.803 -0.538 0.000 0.847 152 Q CB -0.520 27.844 28.738 -0.624 0.000 0.903 152 Q HN 0.379 nan 8.270 nan 0.000 0.433 153 G N 1.223 109.862 108.800 -0.268 0.000 2.446 153 G HA2 -0.290 3.695 3.960 0.041 0.000 0.217 153 G HA3 -0.290 3.695 3.960 0.041 0.000 0.217 153 G C 1.314 176.099 174.900 -0.193 0.000 1.168 153 G CA 0.994 45.982 45.100 -0.186 0.000 0.771 153 G HN 0.407 nan 8.290 nan 0.000 0.551 154 L N 1.263 122.299 121.223 -0.312 0.000 2.056 154 L HA 0.244 4.608 4.340 0.041 0.000 0.207 154 L C 3.012 179.815 176.870 -0.112 0.000 1.078 154 L CA 2.150 56.841 54.840 -0.249 0.000 0.749 154 L CB -0.704 41.095 42.059 -0.433 0.000 0.901 154 L HN 0.217 nan 8.230 nan 0.000 0.433 155 A N -0.777 121.972 122.820 -0.120 0.000 1.972 155 A HA -0.206 4.139 4.320 0.041 0.000 0.219 155 A C 1.936 179.538 177.584 0.029 0.000 1.169 155 A CA 1.912 53.967 52.037 0.029 0.000 0.635 155 A CB -0.754 18.230 19.000 -0.027 0.000 0.810 155 A HN 0.552 nan 8.150 nan 0.000 0.446 156 D N -0.360 120.032 120.400 -0.014 0.000 2.123 156 D HA -0.076 4.588 4.640 0.041 0.000 0.200 156 D C 1.895 178.173 176.300 -0.037 0.000 0.976 156 D CA 0.972 54.976 54.000 0.006 0.000 0.831 156 D CB -0.265 40.516 40.800 -0.033 0.000 0.974 156 D HN 0.365 nan 8.370 nan 0.000 0.469 157 E N 0.229 120.392 120.200 -0.061 0.000 2.153 157 E HA -0.089 4.286 4.350 0.041 0.000 0.194 157 E C 2.028 178.579 176.600 -0.083 0.000 0.988 157 E CA 0.848 57.211 56.400 -0.062 0.000 0.811 157 E CB -0.396 29.267 29.700 -0.061 0.000 0.746 157 E HN 0.249 nan 8.360 nan 0.000 0.466 158 T N 1.145 115.622 114.554 -0.129 0.000 2.770 158 T HA -0.109 4.266 4.350 0.041 0.000 0.263 158 T C 1.914 176.502 174.700 -0.186 0.000 1.039 158 T CA 1.459 63.412 62.100 -0.246 0.000 1.142 158 T CB -0.002 68.501 68.868 -0.608 0.000 0.868 158 T HN 0.168 nan 8.240 nan 0.000 0.435 159 K N 1.486 121.820 120.400 -0.110 0.000 2.032 159 K HA -0.167 4.178 4.320 0.041 0.000 0.209 159 K C 2.337 178.912 176.600 -0.041 0.000 1.048 159 K CA 1.549 57.814 56.287 -0.037 0.000 0.927 159 K CB -0.147 32.386 32.500 0.054 0.000 0.712 159 K HN 0.188 nan 8.250 nan 0.000 0.441 160 K N 0.189 120.562 120.400 -0.044 0.000 2.020 160 K HA -0.190 4.154 4.320 0.041 0.000 0.212 160 K C 1.998 178.578 176.600 -0.034 0.000 1.050 160 K CA 1.623 57.886 56.287 -0.040 0.000 0.929 160 K CB -0.311 32.167 32.500 -0.038 0.000 0.714 160 K HN 0.270 nan 8.250 nan 0.000 0.443 161 A N 0.824 123.621 122.820 -0.039 0.000 1.930 161 A HA -0.022 4.322 4.320 0.041 0.000 0.217 161 A C 2.302 179.874 177.584 -0.020 0.000 1.175 161 A CA 1.718 53.740 52.037 -0.026 0.000 0.627 161 A CB -0.674 18.311 19.000 -0.025 0.000 0.815 161 A HN 0.532 nan 8.150 nan 0.000 0.443 162 A N 0.419 123.220 122.820 -0.032 0.000 1.841 162 A HA -0.172 4.173 4.320 0.041 0.000 0.214 162 A C 1.868 179.449 177.584 -0.005 0.000 1.195 162 A CA 1.722 53.751 52.037 -0.014 0.000 0.611 162 A CB -0.794 18.191 19.000 -0.026 0.000 0.835 162 A HN 0.485 nan 8.150 nan 0.000 0.443 163 N N 0.586 119.280 118.700 -0.010 0.000 2.111 163 N HA -0.252 4.512 4.740 0.041 0.000 0.197 163 N C 1.728 177.233 175.510 -0.008 0.000 1.011 163 N CA 1.983 55.029 53.050 -0.008 0.000 0.880 163 N CB -0.583 37.893 38.487 -0.018 0.000 1.031 163 N HN 0.533 nan 8.380 nan 0.000 0.444 164 A N 0.200 123.014 122.820 -0.011 0.000 1.897 164 A HA 0.209 4.553 4.320 0.041 0.000 0.215 164 A C 2.151 179.732 177.584 -0.006 0.000 1.181 164 A CA 1.584 53.615 52.037 -0.009 0.000 0.620 164 A CB -0.635 18.359 19.000 -0.010 0.000 0.821 164 A HN 0.314 nan 8.150 nan 0.000 0.443 165 A N -2.034 120.784 122.820 -0.003 0.000 2.235 165 A HA 0.406 4.750 4.320 0.041 0.000 0.208 165 A C 1.679 179.261 177.584 -0.003 0.000 1.172 165 A CA 1.426 53.461 52.037 -0.003 0.000 0.786 165 A CB -0.655 18.345 19.000 -0.001 0.000 0.804 165 A HN 1.760 nan 8.150 nan 0.000 0.479 166 G N -2.423 106.378 108.800 0.001 0.000 2.296 166 G HA2 -0.136 3.849 3.960 0.041 0.000 0.188 166 G HA3 -0.136 3.849 3.960 0.041 0.000 0.188 166 G C 0.048 174.957 174.900 0.014 0.000 1.000 166 G CA -0.062 45.041 45.100 0.004 0.000 0.672 166 G HN 0.662 nan 8.290 nan 0.000 0.483 167 V N 2.456 122.382 119.914 0.020 0.000 2.406 167 V HA 0.588 4.732 4.120 0.041 0.000 0.272 167 V C 0.246 176.357 176.094 0.029 0.000 1.043 167 V CA 0.257 62.578 62.300 0.035 0.000 0.915 167 V CB 1.369 33.224 31.823 0.054 0.000 0.988 167 V HN 0.253 nan 8.190 nan 0.000 0.466 168 T N 5.316 119.890 114.554 0.032 0.000 2.821 168 T HA 0.245 4.620 4.350 0.041 0.000 0.307 168 T C 0.051 174.776 174.700 0.042 0.000 1.034 168 T CA -0.524 61.593 62.100 0.029 0.000 0.953 168 T CB 0.538 69.418 68.868 0.021 0.000 0.968 168 T HN 0.866 nan 8.240 nan 0.000 0.462 169 E N 2.952 123.184 120.200 0.053 0.000 2.436 169 E HA -0.021 4.354 4.350 0.041 0.000 0.262 169 E C 1.050 177.691 176.600 0.068 0.000 1.063 169 E CA -0.239 56.205 56.400 0.072 0.000 0.944 169 E CB 0.834 30.599 29.700 0.109 0.000 0.950 169 E HN 0.422 nan 8.360 nan 0.000 0.444 170 V N -0.055 119.898 119.914 0.065 0.000 3.590 170 V HA 0.316 4.460 4.120 0.041 0.000 0.265 170 V C 0.891 177.024 176.094 0.066 0.000 1.239 170 V CA 0.197 62.529 62.300 0.055 0.000 1.117 170 V CB -0.433 31.415 31.823 0.042 0.000 0.818 170 V HN 0.587 nan 8.190 nan 0.000 0.451 171 M N 0.040 119.694 119.600 0.089 0.000 2.465 171 M HA 0.507 5.011 4.480 0.041 0.000 0.284 171 M C -1.989 174.415 176.300 0.173 0.000 1.212 171 M CA -0.473 54.890 55.300 0.105 0.000 0.910 171 M CB 3.356 35.995 32.600 0.065 0.000 1.725 171 M HN 0.168 nan 8.290 nan 0.000 0.477 172 Y N 1.729 122.055 120.300 0.043 0.000 2.307 172 Y HA 0.484 5.058 4.550 0.040 0.000 0.323 172 Y C -1.564 174.366 175.900 0.050 0.000 1.100 172 Y CA -0.374 57.764 58.100 0.064 0.000 1.140 172 Y CB 1.167 39.666 38.460 0.067 0.000 1.159 172 Y HN 0.575 nan 8.280 nan 0.000 0.436 173 E N 3.643 123.702 120.200 -0.235 0.000 2.356 173 E HA 0.530 4.904 4.350 0.041 0.000 0.275 173 E C -1.018 175.258 176.600 -0.540 0.000 0.904 173 E CA -0.966 55.314 56.400 -0.201 0.000 0.757 173 E CB 2.300 31.949 29.700 -0.084 0.000 1.232 173 E HN 0.820 nan 8.360 nan 0.000 0.442 174 G N 0.238 108.727 108.800 -0.519 0.000 2.388 174 G HA2 0.600 4.585 3.960 0.041 0.000 0.330 174 G HA3 0.600 4.585 3.960 0.041 0.000 0.330 174 G C -0.218 174.544 174.900 -0.230 0.000 1.142 174 G CA -0.551 44.084 45.100 -0.774 0.000 0.908 174 G HN 0.256 nan 8.290 nan 0.000 0.473 175 V N -0.639 119.219 119.914 -0.094 0.000 3.113 175 V HA 0.658 4.803 4.120 0.041 0.000 0.316 175 V C -0.623 175.550 176.094 0.133 0.000 1.125 175 V CA -1.637 60.730 62.300 0.112 0.000 1.026 175 V CB 2.167 34.193 31.823 0.338 0.000 1.080 175 V HN 0.593 nan 8.190 nan 0.000 0.444 176 N N 0.695 119.477 118.700 0.136 0.000 2.430 176 N HA 0.462 5.227 4.740 0.041 0.000 0.292 176 N C -0.456 175.144 175.510 0.149 0.000 1.051 176 N CA -0.374 52.741 53.050 0.109 0.000 0.917 176 N CB 2.024 40.543 38.487 0.053 0.000 1.164 176 N HN 0.634 nan 8.380 nan 0.000 0.484 177 V N 1.404 121.404 119.914 0.143 0.000 2.617 177 V HA 0.151 4.296 4.120 0.041 0.000 0.304 177 V C 1.560 177.715 176.094 0.101 0.000 1.040 177 V CA 1.454 63.844 62.300 0.150 0.000 1.149 177 V CB 0.235 32.134 31.823 0.126 0.000 0.914 177 V HN 1.082 nan 8.190 nan 0.000 0.487 178 G N 3.846 112.705 108.800 0.098 0.000 2.241 178 G HA2 -0.201 3.784 3.960 0.041 0.000 0.244 178 G HA3 -0.201 3.784 3.960 0.041 0.000 0.244 178 G C 0.001 174.902 174.900 0.002 0.000 0.998 178 G CA 0.050 45.178 45.100 0.047 0.000 0.621 178 G HN 0.682 nan 8.290 nan 0.000 0.519 179 D N 0.566 120.962 120.400 -0.007 0.000 2.472 179 D HA 0.428 5.092 4.640 0.041 0.000 0.237 179 D C 1.336 177.456 176.300 -0.301 0.000 1.141 179 D CA 0.222 54.114 54.000 -0.181 0.000 0.875 179 D CB 0.816 41.468 40.800 -0.247 0.000 1.192 179 D HN 0.164 nan 8.370 nan 0.000 0.450 180 K N 0.852 121.012 120.400 -0.400 0.000 2.412 180 K HA 0.060 4.404 4.320 0.041 0.000 0.202 180 K C -0.230 176.097 176.600 -0.454 0.000 1.102 180 K CA -0.061 56.041 56.287 -0.308 0.000 1.027 180 K CB 0.788 33.203 32.500 -0.142 0.000 0.931 180 K HN 0.323 nan 8.250 nan 0.000 0.557 181 D N -0.012 119.990 120.400 -0.663 0.000 2.453 181 D HA 0.211 4.875 4.640 0.041 0.000 0.238 181 D C -0.572 175.359 176.300 -0.614 0.000 1.088 181 D CA -0.571 53.158 54.000 -0.452 0.000 0.854 181 D CB 0.297 40.945 40.800 -0.253 0.000 1.076 181 D HN -0.171 nan 8.370 nan 0.000 0.533 182 F N 1.600 121.502 119.950 -0.080 0.000 2.647 182 F HA 0.091 4.642 4.527 0.040 0.000 0.300 182 F C 2.350 178.108 175.800 -0.071 0.000 1.106 182 F CA -0.283 57.666 58.000 -0.084 0.000 1.313 182 F CB 0.099 39.026 39.000 -0.122 0.000 1.007 182 F HN 0.305 nan 8.300 nan 0.000 0.536 183 S N 0.636 116.358 115.700 0.037 0.000 2.365 183 S HA -0.297 4.198 4.470 0.041 0.000 0.225 183 S C 2.394 177.002 174.600 0.014 0.000 1.039 183 S CA 1.209 59.419 58.200 0.016 0.000 1.033 183 S CB -0.805 62.386 63.200 -0.014 0.000 0.887 183 S HN 0.314 nan 8.310 nan 0.000 0.447 184 A N 2.133 124.955 122.820 0.004 0.000 1.858 184 A HA 0.036 4.380 4.320 0.041 0.000 0.216 184 A C 2.303 179.899 177.584 0.020 0.000 1.190 184 A CA 1.722 53.762 52.037 0.004 0.000 0.617 184 A CB -1.045 17.951 19.000 -0.007 0.000 0.827 184 A HN 0.565 nan 8.150 nan 0.000 0.443 185 L N 0.090 121.339 121.223 0.043 0.000 2.012 185 L HA -0.137 4.228 4.340 0.041 0.000 0.210 185 L C 2.223 179.109 176.870 0.026 0.000 1.073 185 L CA 1.889 56.756 54.840 0.046 0.000 0.748 185 L CB -0.520 41.591 42.059 0.087 0.000 0.891 185 L HN 0.448 nan 8.230 nan 0.000 0.431 186 I N -1.082 119.507 120.570 0.031 0.000 2.226 186 I HA -0.295 3.899 4.170 0.041 0.000 0.245 186 I C 2.422 178.538 176.117 -0.002 0.000 1.100 186 I CA 1.410 62.712 61.300 0.002 0.000 1.374 186 I CB -0.533 37.467 38.000 -0.000 0.000 1.057 186 I HN 0.209 nan 8.210 nan 0.000 0.413 187 S N 0.279 115.981 115.700 0.003 0.000 2.382 187 S HA -0.229 4.265 4.470 0.041 0.000 0.228 187 S C 2.012 176.613 174.600 0.002 0.000 1.027 187 S CA 1.396 59.596 58.200 0.000 0.000 0.991 187 S CB -0.209 62.991 63.200 -0.000 0.000 0.823 187 S HN 0.346 nan 8.310 nan 0.000 0.469 188 K N 0.786 121.190 120.400 0.006 0.000 2.057 188 K HA 0.019 4.363 4.320 0.041 0.000 0.207 188 K C 2.164 178.768 176.600 0.007 0.000 1.049 188 K CA 1.202 57.494 56.287 0.009 0.000 0.931 188 K CB -0.168 32.340 32.500 0.014 0.000 0.714 188 K HN 0.292 nan 8.250 nan 0.000 0.440 189 M N 0.432 120.033 119.600 0.002 0.000 2.175 189 M HA -0.169 4.335 4.480 0.041 0.000 0.264 189 M C 1.894 178.192 176.300 -0.004 0.000 1.063 189 M CA 1.613 56.912 55.300 -0.002 0.000 1.119 189 M CB -0.020 32.571 32.600 -0.015 0.000 1.377 189 M HN 0.074 nan 8.290 nan 0.000 0.415 190 K N 0.201 120.597 120.400 -0.006 0.000 2.057 190 K HA -0.167 4.178 4.320 0.041 0.000 0.207 190 K C 1.726 178.325 176.600 -0.000 0.000 1.049 190 K CA 1.441 57.725 56.287 -0.006 0.000 0.931 190 K CB -0.160 32.335 32.500 -0.008 0.000 0.714 190 K HN 0.430 nan 8.250 nan 0.000 0.440 191 E N 0.463 120.664 120.200 0.002 0.000 2.110 191 E HA -0.165 4.209 4.350 0.041 0.000 0.193 191 E C 1.870 178.475 176.600 0.008 0.000 0.988 191 E CA 1.044 57.447 56.400 0.005 0.000 0.804 191 E CB -0.095 29.609 29.700 0.006 0.000 0.745 191 E HN 0.331 nan 8.360 nan 0.000 0.458 192 A N 0.457 123.283 122.820 0.009 0.000 2.167 192 A HA 0.173 4.517 4.320 0.041 0.000 0.214 192 A C 1.827 179.419 177.584 0.013 0.000 1.151 192 A CA 0.893 52.938 52.037 0.013 0.000 0.735 192 A CB -0.389 18.622 19.000 0.017 0.000 0.802 192 A HN 0.348 nan 8.150 nan 0.000 0.467 193 G N -1.283 107.521 108.800 0.008 0.000 2.143 193 G HA2 -0.200 3.785 3.960 0.041 0.000 0.248 193 G HA3 -0.200 3.785 3.960 0.041 0.000 0.248 193 G C 0.188 175.091 174.900 0.006 0.000 0.991 193 G CA 0.094 45.199 45.100 0.008 0.000 0.689 193 G HN 0.808 nan 8.290 nan 0.000 0.522 194 V N 1.363 121.278 119.914 0.001 0.000 2.509 194 V HA 0.313 4.457 4.120 0.041 0.000 0.297 194 V C 1.611 177.693 176.094 -0.020 0.000 1.014 194 V CA 1.564 63.860 62.300 -0.006 0.000 1.127 194 V CB 1.283 33.099 31.823 -0.011 0.000 0.925 194 V HN 1.065 nan 8.190 nan 0.000 0.480 195 S N 4.795 120.479 115.700 -0.026 0.000 2.578 195 S HA 0.350 4.845 4.470 0.041 0.000 0.228 195 S C 0.124 174.657 174.600 -0.112 0.000 1.022 195 S CA -0.234 57.939 58.200 -0.046 0.000 0.967 195 S CB 0.427 63.619 63.200 -0.014 0.000 0.914 195 S HN 0.415 nan 8.310 nan 0.000 0.515 196 I N 2.302 122.801 120.570 -0.118 0.000 2.534 196 I HA 0.493 4.687 4.170 0.041 0.000 0.288 196 I C -1.108 174.962 176.117 -0.078 0.000 1.077 196 I CA -0.950 60.239 61.300 -0.184 0.000 1.051 196 I CB 1.947 39.771 38.000 -0.293 0.000 1.234 196 I HN 0.201 nan 8.210 nan 0.000 0.425 197 I N 6.328 126.855 120.570 -0.072 0.000 2.354 197 I HA 0.245 4.439 4.170 0.041 0.000 0.286 197 I C -0.950 175.191 176.117 0.040 0.000 1.007 197 I CA -0.809 60.479 61.300 -0.020 0.000 1.167 197 I CB 1.441 39.393 38.000 -0.079 0.000 1.320 197 I HN 0.448 nan 8.210 nan 0.000 0.458 198 Y N 7.263 127.567 120.300 0.007 0.000 2.341 198 Y HA 0.249 4.823 4.550 0.040 0.000 0.340 198 Y C -0.795 175.164 175.900 0.098 0.000 0.997 198 Y CA -0.453 57.672 58.100 0.041 0.000 1.149 198 Y CB 1.122 39.598 38.460 0.027 0.000 1.171 198 Y HN 0.577 nan 8.280 nan 0.000 0.494 199 W N 7.940 128.821 121.300 -0.698 0.000 2.318 199 W HA 0.528 5.213 4.660 0.042 0.000 0.315 199 W C -0.947 175.242 176.519 -0.550 0.000 1.033 199 W CA -1.155 55.908 57.345 -0.470 0.000 1.275 199 W CB 1.417 30.658 29.460 -0.365 0.000 1.250 199 W HN 0.894 nan 8.180 nan 0.000 0.421 200 G N 3.635 111.934 108.800 -0.834 0.000 2.546 200 G HA2 0.506 4.490 3.960 0.041 0.000 0.320 200 G HA3 0.506 4.490 3.960 0.041 0.000 0.320 200 G C -0.087 174.006 174.900 -1.345 0.000 0.984 200 G CA 0.263 44.846 45.100 -0.860 0.000 1.183 200 G HN 0.791 nan 8.290 nan 0.000 0.443 201 G N 0.850 108.919 108.800 -1.219 0.000 2.335 201 G HA2 0.398 4.382 3.960 0.041 0.000 0.291 201 G HA3 0.398 4.382 3.960 0.041 0.000 0.291 201 G C -0.836 174.168 174.900 0.173 0.000 1.261 201 G CA -0.933 43.760 45.100 -0.677 0.000 0.871 201 G HN 0.576 nan 8.290 nan 0.000 0.491 202 L N -0.548 120.971 121.223 0.493 0.000 2.492 202 L HA 0.459 4.824 4.340 0.041 0.000 0.263 202 L C 1.921 179.114 176.870 0.539 0.000 1.062 202 L CA -0.578 54.562 54.840 0.501 0.000 0.817 202 L CB 1.275 43.585 42.059 0.417 0.000 1.441 202 L HN 0.984 nan 8.230 nan 0.000 0.493 203 H N -2.562 116.703 119.070 0.324 0.000 2.436 203 H HA -0.033 4.548 4.556 0.040 0.000 0.294 203 H C 1.510 176.870 175.328 0.054 0.000 1.048 203 H CA 1.116 57.267 56.048 0.172 0.000 1.353 203 H CB -0.384 29.494 29.762 0.193 0.000 1.414 203 H HN 0.543 nan 8.280 nan 0.000 0.536 204 T N 1.020 115.267 114.554 -0.511 0.000 2.622 204 T HA -0.175 4.200 4.350 0.041 0.000 0.266 204 T C 1.704 176.285 174.700 -0.197 0.000 1.047 204 T CA 1.922 63.803 62.100 -0.366 0.000 1.159 204 T CB -0.225 68.487 68.868 -0.260 0.000 0.863 204 T HN 0.386 nan 8.240 nan 0.000 0.422 205 E N 1.142 121.268 120.200 -0.122 0.000 2.110 205 E HA 0.068 4.442 4.350 0.041 0.000 0.193 205 E C 2.349 178.464 176.600 -0.809 0.000 0.988 205 E CA 0.984 57.206 56.400 -0.297 0.000 0.804 205 E CB -0.583 29.060 29.700 -0.095 0.000 0.745 205 E HN 0.496 nan 8.360 nan 0.000 0.458 206 A N 0.537 122.882 122.820 -0.791 0.000 1.883 206 A HA -0.110 4.235 4.320 0.041 0.000 0.217 206 A C 2.461 179.681 177.584 -0.606 0.000 1.186 206 A CA 1.878 53.346 52.037 -0.949 0.000 0.624 206 A CB -1.270 17.409 19.000 -0.536 0.000 0.822 206 A HN 0.365 nan 8.150 nan 0.000 0.444 207 G N -0.432 108.131 108.800 -0.395 0.000 2.408 207 G HA2 -0.111 3.873 3.960 0.041 0.000 0.217 207 G HA3 -0.111 3.873 3.960 0.041 0.000 0.217 207 G C 1.541 176.275 174.900 -0.276 0.000 1.150 207 G CA 0.967 45.885 45.100 -0.304 0.000 0.776 207 G HN 0.432 nan 8.290 nan 0.000 0.542 208 L N -0.097 120.964 121.223 -0.270 0.000 2.056 208 L HA 0.035 4.400 4.340 0.041 0.000 0.207 208 L C 2.820 179.533 176.870 -0.262 0.000 1.078 208 L CA 0.596 55.341 54.840 -0.159 0.000 0.749 208 L CB -0.347 41.746 42.059 0.056 0.000 0.901 208 L HN 0.184 nan 8.230 nan 0.000 0.433 209 I N -0.013 120.212 120.570 -0.576 0.000 2.179 209 I HA -0.316 3.878 4.170 0.041 0.000 0.242 209 I C 2.445 178.340 176.117 -0.370 0.000 1.088 209 I CA 1.471 62.409 61.300 -0.604 0.000 1.357 209 I CB -0.198 37.264 38.000 -0.897 0.000 1.051 209 I HN 0.146 nan 8.210 nan 0.000 0.409 210 I N 0.315 120.662 120.570 -0.372 0.000 2.163 210 I HA -0.355 3.839 4.170 0.041 0.000 0.243 210 I C 2.806 178.799 176.117 -0.206 0.000 1.085 210 I CA 1.528 62.657 61.300 -0.284 0.000 1.347 210 I CB -0.468 37.345 38.000 -0.311 0.000 1.044 210 I HN 0.222 nan 8.210 nan 0.000 0.408 211 R N 0.970 121.359 120.500 -0.185 0.000 2.075 211 R HA -0.218 4.147 4.340 0.041 0.000 0.230 211 R C 2.383 178.626 176.300 -0.093 0.000 1.140 211 R CA 1.884 57.910 56.100 -0.124 0.000 0.928 211 R CB -0.243 29.998 30.300 -0.098 0.000 0.834 211 R HN 0.388 nan 8.270 nan 0.000 0.429 212 Q N -0.200 119.553 119.800 -0.078 0.000 2.124 212 Q HA -0.139 4.225 4.340 0.041 0.000 0.202 212 Q C 2.174 178.140 176.000 -0.058 0.000 0.977 212 Q CA 1.564 57.342 55.803 -0.043 0.000 0.850 212 Q CB -0.190 28.555 28.738 0.012 0.000 0.901 212 Q HN 0.473 nan 8.270 nan 0.000 0.429 213 A N 1.462 124.226 122.820 -0.093 0.000 1.892 213 A HA -0.224 4.121 4.320 0.041 0.000 0.218 213 A C 2.358 179.898 177.584 -0.074 0.000 1.188 213 A CA 1.869 53.852 52.037 -0.091 0.000 0.631 213 A CB -0.988 17.935 19.000 -0.128 0.000 0.822 213 A HN 0.423 nan 8.150 nan 0.000 0.447 214 A N -0.140 122.630 122.820 -0.083 0.000 1.902 214 A HA -0.192 4.153 4.320 0.041 0.000 0.217 214 A C 1.751 179.306 177.584 -0.048 0.000 1.181 214 A CA 1.928 53.924 52.037 -0.068 0.000 0.623 214 A CB -0.642 18.311 19.000 -0.078 0.000 0.818 214 A HN 0.473 nan 8.150 nan 0.000 0.443 215 D N -0.388 119.984 120.400 -0.046 0.000 2.178 215 D HA -0.113 4.551 4.640 0.041 0.000 0.201 215 D C 1.815 178.099 176.300 -0.027 0.000 0.980 215 D CA 1.138 55.119 54.000 -0.033 0.000 0.842 215 D CB -0.306 40.476 40.800 -0.030 0.000 0.948 215 D HN 0.629 nan 8.370 nan 0.000 0.472 216 Q N -0.728 119.054 119.800 -0.029 0.000 2.403 216 Q HA 0.231 4.596 4.340 0.041 0.000 0.203 216 Q C 0.982 176.968 176.000 -0.022 0.000 0.932 216 Q CA 0.375 56.164 55.803 -0.023 0.000 0.945 216 Q CB 0.778 29.504 28.738 -0.021 0.000 1.045 216 Q HN 0.279 nan 8.270 nan 0.000 0.511 217 G N 1.599 110.383 108.800 -0.026 0.000 2.148 217 G HA2 -0.271 3.713 3.960 0.041 0.000 0.254 217 G HA3 -0.271 3.713 3.960 0.041 0.000 0.254 217 G C -0.152 174.733 174.900 -0.025 0.000 0.981 217 G CA 0.040 45.127 45.100 -0.023 0.000 0.670 217 G HN 0.322 nan 8.290 nan 0.000 0.528 218 L N 1.172 122.375 121.223 -0.033 0.000 2.485 218 L HA 0.517 4.881 4.340 0.041 0.000 0.279 218 L C 0.632 177.476 176.870 -0.043 0.000 1.124 218 L CA -0.098 54.720 54.840 -0.036 0.000 0.888 218 L CB 0.071 42.104 42.059 -0.044 0.000 1.217 218 L HN 0.169 nan 8.230 nan 0.000 0.464 219 K N 5.648 126.028 120.400 -0.033 0.000 2.150 219 K HA 0.600 4.945 4.320 0.041 0.000 0.261 219 K C -0.510 176.065 176.600 -0.041 0.000 1.127 219 K CA -0.009 56.258 56.287 -0.033 0.000 0.989 219 K CB 0.363 32.853 32.500 -0.017 0.000 1.475 219 K HN 0.715 nan 8.250 nan 0.000 0.391 220 A N 2.606 125.388 122.820 -0.062 0.000 2.486 220 A HA 0.374 4.719 4.320 0.041 0.000 0.300 220 A C -1.098 176.425 177.584 -0.102 0.000 1.048 220 A CA -0.865 51.124 52.037 -0.080 0.000 0.696 220 A CB 1.176 20.127 19.000 -0.082 0.000 1.278 220 A HN 0.519 nan 8.150 nan 0.000 0.405 221 K N 1.777 122.104 120.400 -0.123 0.000 2.205 221 K HA 0.492 4.836 4.320 0.041 0.000 0.279 221 K C -1.041 175.472 176.600 -0.146 0.000 1.027 221 K CA -0.374 55.835 56.287 -0.130 0.000 0.932 221 K CB 0.750 33.166 32.500 -0.140 0.000 1.032 221 K HN 0.682 nan 8.250 nan 0.000 0.466 222 L N 5.015 126.155 121.223 -0.139 0.000 2.292 222 L HA 0.323 4.687 4.340 0.041 0.000 0.284 222 L C -1.212 175.606 176.870 -0.088 0.000 1.065 222 L CA -0.567 54.190 54.840 -0.139 0.000 0.806 222 L CB 1.316 43.251 42.059 -0.206 0.000 1.175 222 L HN 0.329 nan 8.230 nan 0.000 0.431 223 V N 4.801 124.684 119.914 -0.052 0.000 2.487 223 V HA 0.650 4.794 4.120 0.041 0.000 0.298 223 V C -0.137 175.854 176.094 -0.171 0.000 1.028 223 V CA -0.226 62.083 62.300 0.015 0.000 0.860 223 V CB 1.369 33.305 31.823 0.188 0.000 0.991 223 V HN 0.895 nan 8.190 nan 0.000 0.427 224 S N 2.584 118.211 115.700 -0.122 0.000 2.998 224 S HA 0.922 5.417 4.470 0.041 0.000 0.321 224 S C 0.056 174.626 174.600 -0.049 0.000 1.171 224 S CA 0.244 58.284 58.200 -0.266 0.000 0.882 224 S CB 1.735 64.916 63.200 -0.031 0.000 1.301 224 S HN 1.005 nan 8.310 nan 0.000 0.629 225 G N 0.100 108.898 108.800 -0.003 0.000 3.257 225 G HA2 0.313 4.297 3.960 0.041 0.000 0.205 225 G HA3 0.313 4.297 3.960 0.041 0.000 0.205 225 G C 0.101 175.093 174.900 0.153 0.000 1.234 225 G CA 0.370 45.534 45.100 0.106 0.000 0.918 225 G HN 0.757 nan 8.290 nan 0.000 0.602 226 D N -0.204 120.329 120.400 0.221 0.000 2.263 226 D HA -0.064 4.601 4.640 0.041 0.000 0.208 226 D C 1.945 178.311 176.300 0.110 0.000 0.971 226 D CA 1.230 55.364 54.000 0.224 0.000 0.867 226 D CB -0.507 40.551 40.800 0.430 0.000 0.929 226 D HN 0.460 nan 8.370 nan 0.000 0.492 227 G N 1.564 110.447 108.800 0.139 0.000 2.679 227 G HA2 -0.029 3.956 3.960 0.041 0.000 0.212 227 G HA3 -0.029 3.956 3.960 0.041 0.000 0.212 227 G C 1.728 176.800 174.900 0.287 0.000 1.137 227 G CA 0.551 45.707 45.100 0.093 0.000 0.787 227 G HN 0.573 nan 8.290 nan 0.000 0.534 228 I N -1.096 119.622 120.570 0.246 0.000 3.976 228 I HA 0.285 4.479 4.170 0.041 0.000 0.337 228 I C 0.676 176.931 176.117 0.230 0.000 1.359 228 I CA -0.356 61.112 61.300 0.281 0.000 1.098 228 I CB 0.820 38.926 38.000 0.178 0.000 1.027 228 I HN -0.098 nan 8.210 nan 0.000 0.394 229 V N -0.030 119.911 119.914 0.044 0.000 2.052 229 V HA 0.419 4.564 4.120 0.041 0.000 0.281 229 V C 0.217 176.182 176.094 -0.215 0.000 1.668 229 V CA -0.020 62.036 62.300 -0.407 0.000 1.621 229 V CB -1.403 29.677 31.823 -1.239 0.000 1.488 229 V HN 0.400 nan 8.190 nan 0.000 0.513 230 S N 1.804 117.457 115.700 -0.079 0.000 2.541 230 S HA 0.460 4.954 4.470 0.041 0.000 0.280 230 S C 0.633 175.257 174.600 0.041 0.000 1.112 230 S CA -0.753 57.268 58.200 -0.298 0.000 0.925 230 S CB 1.866 64.450 63.200 -1.026 0.000 1.067 230 S HN 0.525 nan 8.310 nan 0.000 0.479 231 N N 2.319 121.031 118.700 0.020 0.000 2.609 231 N HA -0.019 4.745 4.740 0.041 0.000 0.190 231 N C 0.904 176.484 175.510 0.116 0.000 1.157 231 N CA 0.602 53.730 53.050 0.129 0.000 0.918 231 N CB 0.066 38.563 38.487 0.017 0.000 0.978 231 N HN 0.712 nan 8.380 nan 0.000 0.448 232 E N 0.139 120.369 120.200 0.050 0.000 2.285 232 E HA -0.090 4.285 4.350 0.041 0.000 0.194 232 E C 1.736 178.414 176.600 0.129 0.000 0.997 232 E CA 0.055 56.510 56.400 0.091 0.000 0.845 232 E CB 0.077 29.852 29.700 0.124 0.000 0.782 232 E HN 0.144 nan 8.360 nan 0.000 0.491 233 L N 1.303 122.611 121.223 0.143 0.000 2.042 233 L HA -0.198 4.166 4.340 0.041 0.000 0.210 233 L C 2.280 179.105 176.870 -0.076 0.000 1.076 233 L CA 1.961 56.796 54.840 -0.008 0.000 0.749 233 L CB -0.523 41.395 42.059 -0.235 0.000 0.893 233 L HN 0.054 nan 8.230 nan 0.000 0.432 234 A N -1.457 121.393 122.820 0.050 0.000 1.948 234 A HA -0.229 4.115 4.320 0.041 0.000 0.220 234 A C 2.339 179.961 177.584 0.062 0.000 1.177 234 A CA 2.226 54.324 52.037 0.103 0.000 0.636 234 A CB -0.893 18.284 19.000 0.295 0.000 0.815 234 A HN 0.595 nan 8.150 nan 0.000 0.449 235 S N 0.020 115.755 115.700 0.058 0.000 2.335 235 S HA -0.067 4.428 4.470 0.041 0.000 0.217 235 S C 1.830 176.432 174.600 0.002 0.000 1.032 235 S CA 1.283 59.505 58.200 0.037 0.000 0.985 235 S CB -0.621 62.602 63.200 0.039 0.000 0.896 235 S HN 0.525 nan 8.310 nan 0.000 0.445 236 I N 2.327 122.891 120.570 -0.010 0.000 2.113 236 I HA -0.300 3.894 4.170 0.041 0.000 0.242 236 I C 2.764 178.834 176.117 -0.079 0.000 1.064 236 I CA 1.567 62.840 61.300 -0.045 0.000 1.320 236 I CB -0.521 37.442 38.000 -0.062 0.000 1.028 236 I HN 0.316 nan 8.210 nan 0.000 0.406 237 A N -0.072 122.678 122.820 -0.115 0.000 1.970 237 A HA 0.298 4.642 4.320 0.041 0.000 0.216 237 A C 1.504 179.016 177.584 -0.120 0.000 1.170 237 A CA 1.120 53.061 52.037 -0.161 0.000 0.645 237 A CB -0.895 17.952 19.000 -0.254 0.000 0.816 237 A HN 0.639 nan 8.150 nan 0.000 0.447 238 G N -0.916 107.841 108.800 -0.071 0.000 2.681 238 G HA2 -0.216 3.769 3.960 0.041 0.000 0.220 238 G HA3 -0.216 3.769 3.960 0.041 0.000 0.220 238 G C -0.010 174.855 174.900 -0.058 0.000 1.353 238 G CA 0.165 45.245 45.100 -0.032 0.000 0.872 238 G HN 0.139 nan 8.290 nan 0.000 0.557 239 D N 0.373 120.764 120.400 -0.015 0.000 2.310 239 D HA 0.169 4.833 4.640 0.041 0.000 0.212 239 D C 2.616 178.759 176.300 -0.261 0.000 0.965 239 D CA 1.685 55.661 54.000 -0.040 0.000 0.879 239 D CB -0.493 40.380 40.800 0.122 0.000 0.921 239 D HN 0.915 nan 8.370 nan 0.000 0.510 240 A N 0.317 123.021 122.820 -0.193 0.000 2.125 240 A HA -0.115 4.229 4.320 0.041 0.000 0.219 240 A C 2.270 179.672 177.584 -0.303 0.000 1.156 240 A CA 0.619 52.529 52.037 -0.211 0.000 0.671 240 A CB -0.552 18.352 19.000 -0.159 0.000 0.794 240 A HN 0.202 nan 8.150 nan 0.000 0.459 241 V N 0.434 120.112 119.914 -0.393 0.000 2.720 241 V HA -0.150 3.994 4.120 0.041 0.000 0.256 241 V C 1.129 176.954 176.094 -0.448 0.000 1.082 241 V CA 1.517 63.546 62.300 -0.451 0.000 1.101 241 V CB -0.636 30.918 31.823 -0.449 0.000 0.693 241 V HN 0.749 nan 8.190 nan 0.000 0.479 242 E N -0.361 119.442 120.200 -0.661 0.000 2.480 242 E HA 0.268 4.642 4.350 0.041 0.000 0.258 242 E C 1.119 177.642 176.600 -0.128 0.000 0.984 242 E CA 0.761 56.874 56.400 -0.478 0.000 0.930 242 E CB -0.035 29.367 29.700 -0.496 0.000 0.936 242 E HN 0.521 nan 8.360 nan 0.000 0.466 243 G N 3.257 112.084 108.800 0.045 0.000 2.195 243 G HA2 -0.264 3.721 3.960 0.041 0.000 0.246 243 G HA3 -0.264 3.721 3.960 0.041 0.000 0.246 243 G C 0.432 175.389 174.900 0.095 0.000 0.984 243 G CA 0.162 45.315 45.100 0.088 0.000 0.633 243 G HN 0.652 nan 8.290 nan 0.000 0.525 244 T N 1.515 116.096 114.554 0.045 0.000 2.937 244 T HA 0.460 4.834 4.350 0.041 0.000 0.316 244 T C 0.566 175.404 174.700 0.230 0.000 1.079 244 T CA 0.487 62.588 62.100 0.003 0.000 1.131 244 T CB 0.927 69.617 68.868 -0.297 0.000 1.000 244 T HN 0.391 nan 8.240 nan 0.000 0.549 245 L N 3.824 125.150 121.223 0.171 0.000 2.342 245 L HA 0.653 5.018 4.340 0.041 0.000 0.271 245 L C 0.155 177.152 176.870 0.212 0.000 1.008 245 L CA -1.004 53.966 54.840 0.216 0.000 0.818 245 L CB 1.527 43.653 42.059 0.111 0.000 1.296 245 L HN 0.771 nan 8.230 nan 0.000 0.427 246 N N -0.491 118.365 118.700 0.261 0.000 2.598 246 N HA 0.280 5.044 4.740 0.041 0.000 0.263 246 N C -1.195 174.477 175.510 0.270 0.000 1.254 246 N CA -0.628 52.554 53.050 0.220 0.000 0.863 246 N CB 2.136 40.759 38.487 0.227 0.000 1.586 246 N HN 0.495 nan 8.380 nan 0.000 0.491 247 T N -1.345 113.356 114.554 0.246 0.000 2.913 247 T HA 0.720 5.095 4.350 0.041 0.000 0.287 247 T C -0.431 174.551 174.700 0.470 0.000 1.008 247 T CA -0.289 62.021 62.100 0.349 0.000 1.067 247 T CB 0.721 69.728 68.868 0.231 0.000 0.996 247 T HN 0.518 nan 8.240 nan 0.000 0.513 248 F N -0.705 119.496 119.950 0.418 0.000 2.799 248 F HA 0.527 5.078 4.527 0.040 0.000 0.316 248 F C 0.130 176.131 175.800 0.334 0.000 1.155 248 F CA -0.491 57.683 58.000 0.289 0.000 0.916 248 F CB 0.525 39.386 39.000 -0.232 0.000 1.294 248 F HN 1.039 nan 8.300 nan 0.000 0.447 249 G N 2.308 110.666 108.800 -0.736 0.000 2.732 249 G HA2 0.422 4.407 3.960 0.041 0.000 0.244 249 G HA3 0.422 4.407 3.960 0.041 0.000 0.244 249 G C -2.800 172.045 174.900 -0.091 0.000 1.226 249 G CA -1.043 43.755 45.100 -0.504 0.000 0.860 249 G HN 0.407 nan 8.290 nan 0.000 0.583 250 P HA 0.049 nan 4.420 nan 0.000 0.265 250 P C -0.249 177.158 177.300 0.179 0.000 1.193 250 P CA -0.200 62.976 63.100 0.126 0.000 0.765 250 P CB 0.609 32.323 31.700 0.024 0.000 0.823 251 D N 4.935 125.532 120.400 0.329 0.000 2.389 251 D HA 0.004 4.668 4.640 0.041 0.000 0.263 251 D C -1.362 175.029 176.300 0.152 0.000 1.255 251 D CA -1.665 52.531 54.000 0.326 0.000 0.914 251 D CB 0.437 41.448 40.800 0.352 0.000 1.116 251 D HN 0.188 nan 8.370 nan 0.000 0.502 252 P HA -0.077 nan 4.420 nan 0.000 0.226 252 P C 1.081 178.389 177.300 0.013 0.000 1.153 252 P CA 0.897 63.997 63.100 0.001 0.000 0.777 252 P CB -0.044 31.606 31.700 -0.083 0.000 0.794 253 T N -3.870 110.710 114.554 0.045 0.000 3.113 253 T HA 0.076 4.450 4.350 0.041 0.000 0.256 253 T C 1.460 176.166 174.700 0.010 0.000 1.131 253 T CA 0.443 62.553 62.100 0.016 0.000 1.074 253 T CB -0.877 67.995 68.868 0.005 0.000 0.944 253 T HN 0.074 nan 8.240 nan 0.000 0.516 254 L N -0.288 120.949 121.223 0.024 0.000 2.607 254 L HA 0.315 4.680 4.340 0.041 0.000 0.228 254 L C 1.074 177.946 176.870 0.004 0.000 1.123 254 L CA -0.308 54.540 54.840 0.014 0.000 0.890 254 L CB -0.082 41.994 42.059 0.028 0.000 1.103 254 L HN 0.068 nan 8.230 nan 0.000 0.468 255 R N 1.138 121.637 120.500 -0.000 0.000 2.370 255 R HA 0.049 4.414 4.340 0.041 0.000 0.309 255 R C -1.380 174.914 176.300 -0.010 0.000 1.059 255 R CA -1.408 54.686 56.100 -0.010 0.000 0.981 255 R CB 0.498 30.786 30.300 -0.020 0.000 0.972 255 R HN -0.117 nan 8.270 nan 0.000 0.437 256 P HA -0.215 nan 4.420 nan 0.000 0.216 256 P C 0.345 177.639 177.300 -0.009 0.000 1.154 256 P CA 1.347 64.441 63.100 -0.009 0.000 0.865 256 P CB 0.289 31.984 31.700 -0.008 0.000 0.789 257 E N -1.082 119.112 120.200 -0.010 0.000 2.267 257 E HA -0.152 4.223 4.350 0.041 0.000 0.197 257 E C 1.383 177.975 176.600 -0.012 0.000 0.998 257 E CA 0.895 57.290 56.400 -0.008 0.000 0.830 257 E CB -0.738 28.959 29.700 -0.006 0.000 0.751 257 E HN 0.305 nan 8.360 nan 0.000 0.491 258 N N 0.115 118.804 118.700 -0.017 0.000 2.353 258 N HA -0.018 4.746 4.740 0.041 0.000 0.185 258 N C 1.172 176.674 175.510 -0.014 0.000 1.098 258 N CA 0.222 53.257 53.050 -0.025 0.000 0.872 258 N CB 0.172 38.641 38.487 -0.031 0.000 0.970 258 N HN 0.158 nan 8.380 nan 0.000 0.467 259 K N 1.703 122.097 120.400 -0.009 0.000 2.049 259 K HA -0.248 4.097 4.320 0.041 0.000 0.219 259 K C 1.712 178.311 176.600 -0.002 0.000 1.056 259 K CA 1.758 58.042 56.287 -0.005 0.000 0.946 259 K CB -0.018 32.478 32.500 -0.007 0.000 0.723 259 K HN 0.165 nan 8.250 nan 0.000 0.453 260 E N -0.030 120.164 120.200 -0.009 0.000 2.106 260 E HA -0.186 4.189 4.350 0.041 0.000 0.192 260 E C 2.114 178.702 176.600 -0.020 0.000 0.984 260 E CA 0.927 57.319 56.400 -0.013 0.000 0.806 260 E CB -0.044 29.647 29.700 -0.016 0.000 0.750 260 E HN 0.311 nan 8.360 nan 0.000 0.458 261 L N 0.455 121.660 121.223 -0.030 0.000 2.017 261 L HA -0.152 4.213 4.340 0.041 0.000 0.208 261 L C 2.249 179.162 176.870 0.071 0.000 1.073 261 L CA 1.342 56.151 54.840 -0.052 0.000 0.745 261 L CB -0.504 41.487 42.059 -0.113 0.000 0.894 261 L HN 0.009 nan 8.230 nan 0.000 0.432 262 V N -0.250 119.722 119.914 0.098 0.000 2.287 262 V HA -0.309 3.836 4.120 0.041 0.000 0.248 262 V C 2.506 178.682 176.094 0.136 0.000 1.053 262 V CA 2.107 64.500 62.300 0.155 0.000 1.027 262 V CB -0.698 31.161 31.823 0.060 0.000 0.646 262 V HN 0.504 nan 8.190 nan 0.000 0.447 263 E N -0.205 120.032 120.200 0.061 0.000 2.153 263 E HA -0.263 4.111 4.350 0.041 0.000 0.194 263 E C 2.263 178.885 176.600 0.037 0.000 0.988 263 E CA 1.294 57.718 56.400 0.039 0.000 0.811 263 E CB -0.125 29.582 29.700 0.012 0.000 0.746 263 E HN 0.558 nan 8.360 nan 0.000 0.466 264 K N 0.362 120.764 120.400 0.003 0.000 2.026 264 K HA -0.159 4.185 4.320 0.041 0.000 0.208 264 K C 1.813 178.391 176.600 -0.037 0.000 1.048 264 K CA 1.190 57.441 56.287 -0.060 0.000 0.929 264 K CB -0.139 32.266 32.500 -0.159 0.000 0.713 264 K HN -0.018 nan 8.250 nan 0.000 0.439 265 F N 1.720 121.695 119.950 0.042 0.000 2.120 265 F HA -0.181 4.370 4.527 0.040 0.000 0.300 265 F C 2.185 178.042 175.800 0.095 0.000 1.095 265 F CA 1.604 59.665 58.000 0.101 0.000 1.249 265 F CB -0.144 38.942 39.000 0.143 0.000 0.995 265 F HN 0.019 nan 8.300 nan 0.000 0.480 266 K N -0.409 120.132 120.400 0.234 0.000 2.148 266 K HA -0.039 4.306 4.320 0.041 0.000 0.204 266 K C 2.206 178.859 176.600 0.089 0.000 1.050 266 K CA 0.971 57.332 56.287 0.124 0.000 0.942 266 K CB -0.379 32.157 32.500 0.062 0.000 0.724 266 K HN 0.226 nan 8.250 nan 0.000 0.446 267 A N 1.164 124.027 122.820 0.072 0.000 2.066 267 A HA 0.006 4.350 4.320 0.041 0.000 0.218 267 A C 2.120 179.736 177.584 0.053 0.000 1.157 267 A CA 1.455 53.518 52.037 0.043 0.000 0.670 267 A CB -0.270 18.741 19.000 0.018 0.000 0.804 267 A HN 0.287 nan 8.150 nan 0.000 0.453 268 A N -1.859 121.012 122.820 0.085 0.000 2.251 268 A HA 0.430 4.774 4.320 0.041 0.000 0.209 268 A C 1.696 179.360 177.584 0.134 0.000 1.187 268 A CA 1.108 53.202 52.037 0.095 0.000 0.823 268 A CB -0.729 18.330 19.000 0.099 0.000 0.846 268 A HN 1.774 nan 8.150 nan 0.000 0.486 269 G N -2.037 106.846 108.800 0.137 0.000 2.141 269 G HA2 -0.251 3.734 3.960 0.041 0.000 0.242 269 G HA3 -0.251 3.734 3.960 0.041 0.000 0.242 269 G C -0.082 174.937 174.900 0.198 0.000 0.982 269 G CA 0.277 45.454 45.100 0.129 0.000 0.662 269 G HN 0.789 nan 8.290 nan 0.000 0.527 270 F N 1.319 121.323 119.950 0.090 0.000 2.444 270 F HA 0.693 5.245 4.527 0.041 0.000 0.342 270 F C -0.069 175.762 175.800 0.052 0.000 1.121 270 F CA -2.056 55.991 58.000 0.078 0.000 0.997 270 F CB 1.517 40.594 39.000 0.129 0.000 1.130 270 F HN 0.012 nan 8.300 nan 0.000 0.454 271 N N 7.548 125.814 118.700 -0.723 0.000 2.402 271 N HA 0.287 5.052 4.740 0.041 0.000 0.252 271 N C -2.445 172.562 175.510 -0.839 0.000 1.118 271 N CA -2.192 50.510 53.050 -0.581 0.000 0.945 271 N CB 0.762 38.989 38.487 -0.433 0.000 1.147 271 N HN 0.235 nan 8.380 nan 0.000 0.495 272 P HA 0.052 nan 4.420 nan 0.000 0.220 272 P C -0.599 176.570 177.300 -0.217 0.000 1.778 272 P CA -0.128 62.740 63.100 -0.386 0.000 0.912 272 P CB -0.730 30.618 31.700 -0.587 0.000 1.861 273 E N 0.319 120.387 120.200 -0.221 0.000 2.392 273 E HA 0.404 4.778 4.350 0.041 0.000 0.256 273 E C 0.716 177.340 176.600 0.040 0.000 1.145 273 E CA -0.357 55.998 56.400 -0.075 0.000 0.929 273 E CB 0.475 30.119 29.700 -0.093 0.000 0.998 273 E HN 0.112 nan 8.360 nan 0.000 0.442 274 A N 1.482 124.367 122.820 0.108 0.000 5.093 274 A HA -0.350 3.995 4.320 0.041 0.000 0.329 274 A C 1.112 178.860 177.584 0.274 0.000 1.836 274 A CA 1.809 53.884 52.037 0.064 0.000 0.707 274 A CB -2.075 16.836 19.000 -0.148 0.000 1.389 274 A HN 0.826 nan 8.150 nan 0.000 0.383 275 Y N 1.572 122.079 120.300 0.344 0.000 2.490 275 Y HA 0.132 4.707 4.550 0.042 0.000 0.281 275 Y C 2.773 178.882 175.900 0.349 0.000 1.174 275 Y CA 1.360 59.696 58.100 0.392 0.000 1.295 275 Y CB -0.366 38.285 38.460 0.319 0.000 1.062 275 Y HN 0.592 nan 8.280 nan 0.000 0.522 276 T N 0.192 114.956 114.554 0.350 0.000 2.684 276 T HA -0.199 4.175 4.350 0.041 0.000 0.267 276 T C 1.944 176.766 174.700 0.205 0.000 1.036 276 T CA 1.480 63.700 62.100 0.200 0.000 1.148 276 T CB -0.373 68.508 68.868 0.021 0.000 0.863 276 T HN 0.297 nan 8.240 nan 0.000 0.436 277 L N -0.847 120.489 121.223 0.189 0.000 2.313 277 L HA 0.069 4.433 4.340 0.041 0.000 0.214 277 L C 2.193 179.180 176.870 0.196 0.000 1.119 277 L CA 0.812 55.744 54.840 0.153 0.000 0.809 277 L CB -0.451 41.616 42.059 0.013 0.000 0.933 277 L HN 0.284 nan 8.230 nan 0.000 0.449 278 Y N -0.769 119.669 120.300 0.231 0.000 2.242 278 Y HA -0.249 4.325 4.550 0.040 0.000 0.291 278 Y C 3.042 179.086 175.900 0.240 0.000 1.137 278 Y CA 1.723 59.972 58.100 0.248 0.000 1.181 278 Y CB -0.146 38.533 38.460 0.364 0.000 0.989 278 Y HN 0.112 nan 8.280 nan 0.000 0.527 279 S N -1.008 114.933 115.700 0.401 0.000 2.371 279 S HA -0.232 4.262 4.470 0.041 0.000 0.224 279 S C 1.967 176.702 174.600 0.225 0.000 1.029 279 S CA 0.844 59.204 58.200 0.268 0.000 0.978 279 S CB -0.679 62.658 63.200 0.228 0.000 0.833 279 S HN 0.534 nan 8.310 nan 0.000 0.466 280 Y N 2.155 122.543 120.300 0.145 0.000 2.114 280 Y HA -0.199 4.376 4.550 0.042 0.000 0.282 280 Y C 2.443 178.392 175.900 0.081 0.000 1.165 280 Y CA 1.791 59.967 58.100 0.127 0.000 1.148 280 Y CB -0.810 37.754 38.460 0.174 0.000 0.972 280 Y HN 0.343 nan 8.280 nan 0.000 0.504 281 A N 0.154 123.146 122.820 0.287 0.000 1.933 281 A HA -0.110 4.234 4.320 0.041 0.000 0.218 281 A C 2.397 180.038 177.584 0.094 0.000 1.175 281 A CA 1.661 53.803 52.037 0.174 0.000 0.628 281 A CB -1.462 17.618 19.000 0.133 0.000 0.814 281 A HN 0.619 nan 8.150 nan 0.000 0.444 282 A N -0.855 122.031 122.820 0.110 0.000 1.908 282 A HA -0.191 4.154 4.320 0.041 0.000 0.218 282 A C 2.178 179.727 177.584 -0.058 0.000 1.181 282 A CA 2.349 54.427 52.037 0.068 0.000 0.627 282 A CB -0.480 18.574 19.000 0.089 0.000 0.818 282 A HN 0.548 nan 8.150 nan 0.000 0.445 283 M N -0.341 119.197 119.600 -0.103 0.000 2.132 283 M HA -0.140 4.365 4.480 0.041 0.000 0.263 283 M C 2.142 178.296 176.300 -0.244 0.000 1.065 283 M CA 1.818 56.993 55.300 -0.207 0.000 1.122 283 M CB -0.550 31.902 32.600 -0.247 0.000 1.365 283 M HN 0.531 nan 8.290 nan 0.000 0.411 284 Q N -0.591 119.083 119.800 -0.209 0.000 2.061 284 Q HA -0.170 4.195 4.340 0.041 0.000 0.204 284 Q C 2.118 178.012 176.000 -0.177 0.000 0.984 284 Q CA 1.853 57.560 55.803 -0.159 0.000 0.846 284 Q CB -0.478 28.239 28.738 -0.035 0.000 0.902 284 Q HN 0.690 nan 8.270 nan 0.000 0.421 285 A N 0.892 123.616 122.820 -0.160 0.000 1.902 285 A HA -0.183 4.161 4.320 0.041 0.000 0.217 285 A C 2.044 179.304 177.584 -0.540 0.000 1.181 285 A CA 1.165 53.024 52.037 -0.297 0.000 0.623 285 A CB -0.671 18.294 19.000 -0.060 0.000 0.818 285 A HN 0.311 nan 8.150 nan 0.000 0.443 286 I N -0.255 120.052 120.570 -0.439 0.000 2.127 286 I HA -0.332 3.863 4.170 0.041 0.000 0.241 286 I C 3.014 178.832 176.117 -0.498 0.000 1.075 286 I CA 1.256 62.239 61.300 -0.528 0.000 1.334 286 I CB -0.419 37.230 38.000 -0.583 0.000 1.040 286 I HN 0.380 nan 8.210 nan 0.000 0.405 287 A N 0.861 123.443 122.820 -0.397 0.000 1.902 287 A HA -0.136 4.209 4.320 0.041 0.000 0.217 287 A C 2.437 179.871 177.584 -0.251 0.000 1.181 287 A CA 1.949 53.808 52.037 -0.297 0.000 0.623 287 A CB -1.461 17.404 19.000 -0.226 0.000 0.818 287 A HN 0.478 nan 8.150 nan 0.000 0.443 288 G N -0.639 107.983 108.800 -0.297 0.000 2.418 288 G HA2 0.011 3.995 3.960 0.041 0.000 0.217 288 G HA3 0.011 3.995 3.960 0.041 0.000 0.217 288 G C 1.712 176.435 174.900 -0.297 0.000 1.158 288 G CA 1.455 46.434 45.100 -0.202 0.000 0.771 288 G HN 0.800 nan 8.290 nan 0.000 0.545 289 A N 1.047 123.401 122.820 -0.776 0.000 1.897 289 A HA 0.387 4.731 4.320 0.041 0.000 0.215 289 A C 2.789 180.294 177.584 -0.132 0.000 1.181 289 A CA 1.971 53.744 52.037 -0.440 0.000 0.620 289 A CB -0.691 17.967 19.000 -0.570 0.000 0.821 289 A HN 0.731 nan 8.150 nan 0.000 0.443 290 A N -0.085 122.620 122.820 -0.191 0.000 1.933 290 A HA -0.157 4.187 4.320 0.041 0.000 0.218 290 A C 2.115 179.674 177.584 -0.042 0.000 1.175 290 A CA 1.987 53.961 52.037 -0.105 0.000 0.628 290 A CB -0.399 18.503 19.000 -0.163 0.000 0.814 290 A HN 0.570 nan 8.150 nan 0.000 0.444 291 K N -0.315 120.064 120.400 -0.036 0.000 2.031 291 K HA -0.002 4.342 4.320 0.041 0.000 0.205 291 K C 2.160 178.790 176.600 0.050 0.000 1.049 291 K CA 1.116 57.408 56.287 0.007 0.000 0.939 291 K CB -0.364 32.144 32.500 0.015 0.000 0.717 291 K HN 0.308 nan 8.250 nan 0.000 0.438 292 A N 0.914 123.799 122.820 0.108 0.000 1.978 292 A HA -0.131 4.213 4.320 0.041 0.000 0.220 292 A C 2.184 179.822 177.584 0.090 0.000 1.170 292 A CA 2.015 54.133 52.037 0.135 0.000 0.636 292 A CB -0.666 18.495 19.000 0.269 0.000 0.810 292 A HN 0.501 nan 8.150 nan 0.000 0.448 293 A N -1.941 120.922 122.820 0.071 0.000 2.178 293 A HA 0.419 4.764 4.320 0.041 0.000 0.211 293 A C 1.837 179.442 177.584 0.035 0.000 1.157 293 A CA 1.157 53.226 52.037 0.053 0.000 0.780 293 A CB -0.895 18.134 19.000 0.048 0.000 0.828 293 A HN 1.881 nan 8.150 nan 0.000 0.476 294 G N -0.759 108.057 108.800 0.027 0.000 2.258 294 G HA2 -0.141 3.843 3.960 0.041 0.000 0.274 294 G HA3 -0.141 3.843 3.960 0.041 0.000 0.274 294 G C 0.167 175.076 174.900 0.015 0.000 1.021 294 G CA 0.948 46.058 45.100 0.018 0.000 0.798 294 G HN 1.560 nan 8.290 nan 0.000 0.507 295 S N -2.311 113.399 115.700 0.017 0.000 2.547 295 S HA 0.576 5.070 4.470 0.041 0.000 0.270 295 S C 0.486 175.111 174.600 0.041 0.000 1.150 295 S CA 0.420 58.635 58.200 0.026 0.000 0.850 295 S CB 1.723 64.940 63.200 0.029 0.000 1.118 295 S HN 1.552 nan 8.310 nan 0.000 0.461 296 V N 0.497 120.451 119.914 0.066 0.000 3.427 296 V HA 0.508 4.652 4.120 0.041 0.000 0.305 296 V C 0.507 176.735 176.094 0.223 0.000 1.412 296 V CA -0.028 62.358 62.300 0.143 0.000 1.086 296 V CB -0.280 31.610 31.823 0.113 0.000 0.964 296 V HN 0.838 nan 8.190 nan 0.000 0.439 297 E N 2.140 122.408 120.200 0.113 0.000 2.351 297 E HA 0.141 4.515 4.350 0.041 0.000 0.266 297 E C -1.536 175.102 176.600 0.064 0.000 1.031 297 E CA -1.520 54.908 56.400 0.047 0.000 0.911 297 E CB 1.532 31.233 29.700 0.001 0.000 0.986 297 E HN 0.237 nan 8.360 nan 0.000 0.446 298 P HA -0.189 nan 4.420 nan 0.000 0.216 298 P C 0.411 177.814 177.300 0.170 0.000 1.153 298 P CA 1.286 64.372 63.100 -0.025 0.000 0.858 298 P CB 0.268 31.860 31.700 -0.180 0.000 0.789 299 E N -0.443 119.721 120.200 -0.059 0.000 2.118 299 E HA -0.175 4.200 4.350 0.041 0.000 0.195 299 E C 1.893 178.500 176.600 0.011 0.000 0.992 299 E CA 1.182 57.468 56.400 -0.190 0.000 0.804 299 E CB -0.492 28.921 29.700 -0.478 0.000 0.741 299 E HN 0.234 nan 8.360 nan 0.000 0.458 300 K N 0.102 120.512 120.400 0.017 0.000 2.076 300 K HA 0.004 4.348 4.320 0.041 0.000 0.204 300 K C 2.178 178.824 176.600 0.076 0.000 1.051 300 K CA 0.747 57.059 56.287 0.041 0.000 0.949 300 K CB -0.353 32.162 32.500 0.026 0.000 0.726 300 K HN 0.086 nan 8.250 nan 0.000 0.443 301 V N 1.963 121.938 119.914 0.102 0.000 2.407 301 V HA -0.234 3.910 4.120 0.041 0.000 0.248 301 V C 2.531 178.627 176.094 0.003 0.000 1.055 301 V CA 1.924 64.261 62.300 0.061 0.000 1.049 301 V CB -0.845 31.062 31.823 0.141 0.000 0.662 301 V HN 0.270 nan 8.190 nan 0.000 0.455 302 A N -0.472 122.417 122.820 0.115 0.000 1.883 302 A HA -0.221 4.123 4.320 0.041 0.000 0.217 302 A C 2.240 179.969 177.584 0.242 0.000 1.186 302 A CA 1.723 53.872 52.037 0.186 0.000 0.624 302 A CB -0.456 18.892 19.000 0.580 0.000 0.822 302 A HN 0.490 nan 8.150 nan 0.000 0.444 303 E N -0.147 120.173 120.200 0.201 0.000 2.110 303 E HA -0.142 4.232 4.350 0.041 0.000 0.193 303 E C 2.340 179.034 176.600 0.157 0.000 0.988 303 E CA 1.189 57.694 56.400 0.174 0.000 0.804 303 E CB -0.509 29.262 29.700 0.117 0.000 0.745 303 E HN 0.576 nan 8.360 nan 0.000 0.458 304 A N 1.074 123.968 122.820 0.123 0.000 1.902 304 A HA -0.138 4.206 4.320 0.041 0.000 0.217 304 A C 2.391 180.134 177.584 0.265 0.000 1.181 304 A CA 1.032 53.166 52.037 0.163 0.000 0.623 304 A CB -0.704 18.369 19.000 0.122 0.000 0.818 304 A HN 0.189 nan 8.150 nan 0.000 0.443 305 L N -0.510 120.769 121.223 0.093 0.000 2.042 305 L HA -0.232 4.133 4.340 0.041 0.000 0.210 305 L C 2.511 179.606 176.870 0.375 0.000 1.076 305 L CA 1.809 56.697 54.840 0.080 0.000 0.749 305 L CB -0.442 41.151 42.059 -0.777 0.000 0.893 305 L HN 0.375 nan 8.230 nan 0.000 0.432 306 K N -0.094 120.510 120.400 0.340 0.000 2.217 306 K HA -0.138 4.207 4.320 0.041 0.000 0.202 306 K C 2.041 178.805 176.600 0.274 0.000 1.051 306 K CA 1.035 57.545 56.287 0.372 0.000 0.952 306 K CB 0.016 32.704 32.500 0.313 0.000 0.736 306 K HN 0.298 nan 8.250 nan 0.000 0.453 307 K N 0.488 121.023 120.400 0.225 0.000 2.078 307 K HA 0.025 4.370 4.320 0.041 0.000 0.203 307 K C 1.378 178.033 176.600 0.091 0.000 1.043 307 K CA 0.635 57.008 56.287 0.144 0.000 0.960 307 K CB 0.004 32.574 32.500 0.115 0.000 0.761 307 K HN 0.116 nan 8.250 nan 0.000 0.448 308 G N 0.284 109.140 108.800 0.094 0.000 2.563 308 G HA2 0.278 4.262 3.960 0.041 0.000 0.283 308 G HA3 0.278 4.262 3.960 0.041 0.000 0.283 308 G C -0.683 173.896 174.900 -0.535 0.000 1.309 308 G CA -0.348 44.613 45.100 -0.232 0.000 1.022 308 G HN 0.246 nan 8.290 nan 0.000 0.501 309 S N -1.481 113.602 115.700 -1.028 0.000 2.546 309 S HA 0.788 5.283 4.470 0.041 0.000 0.274 309 S C -1.383 172.604 174.600 -1.021 0.000 1.121 309 S CA -0.853 56.863 58.200 -0.807 0.000 0.887 309 S CB 1.546 64.559 63.200 -0.312 0.000 1.094 309 S HN 0.506 nan 8.310 nan 0.000 0.474 310 F N 0.484 120.471 119.950 0.061 0.000 2.581 310 F HA 0.574 5.125 4.527 0.041 0.000 0.311 310 F C -2.855 172.965 175.800 0.033 0.000 1.113 310 F CA -2.221 55.811 58.000 0.053 0.000 0.935 310 F CB 1.983 41.032 39.000 0.082 0.000 1.232 310 F HN 0.314 nan 8.300 nan 0.000 0.445 311 P HA 0.224 nan 4.420 nan 0.000 0.271 311 P C -0.365 177.015 177.300 0.132 0.000 1.226 311 P CA 0.080 63.250 63.100 0.116 0.000 0.765 311 P CB 0.896 32.651 31.700 0.090 0.000 0.835 312 T N -1.085 113.531 114.554 0.103 0.000 2.812 312 T HA 0.600 4.974 4.350 0.041 0.000 0.294 312 T C 1.001 175.754 174.700 0.089 0.000 1.159 312 T CA -0.442 61.728 62.100 0.117 0.000 1.008 312 T CB 1.190 70.124 68.868 0.109 0.000 1.289 312 T HN 0.087 nan 8.240 nan 0.000 0.514 313 A N 0.123 123.021 122.820 0.131 0.000 2.131 313 A HA 0.155 4.500 4.320 0.041 0.000 0.220 313 A C 1.909 179.470 177.584 -0.038 0.000 1.158 313 A CA 1.120 53.184 52.037 0.045 0.000 0.665 313 A CB -1.030 17.994 19.000 0.040 0.000 0.795 313 A HN 0.762 nan 8.150 nan 0.000 0.460 314 L N -1.780 119.406 121.223 -0.061 0.000 2.607 314 L HA 0.383 4.747 4.340 0.041 0.000 0.228 314 L C 1.190 178.005 176.870 -0.091 0.000 1.123 314 L CA 0.301 55.052 54.840 -0.149 0.000 0.890 314 L CB -0.396 41.514 42.059 -0.248 0.000 1.103 314 L HN 0.578 nan 8.230 nan 0.000 0.468 315 G N 0.576 109.352 108.800 -0.040 0.000 2.422 315 G HA2 -0.184 3.801 3.960 0.041 0.000 0.607 315 G HA3 -0.184 3.801 3.960 0.041 0.000 0.607 315 G C -0.881 174.014 174.900 -0.008 0.000 1.270 315 G CA -0.882 44.202 45.100 -0.027 0.000 0.992 315 G HN 0.032 nan 8.290 nan 0.000 0.499 316 E N -0.194 119.997 120.200 -0.014 0.000 2.265 316 E HA 0.500 4.874 4.350 0.041 0.000 0.272 316 E C 0.114 176.693 176.600 -0.034 0.000 1.067 316 E CA -0.132 56.261 56.400 -0.011 0.000 0.900 316 E CB 0.425 30.109 29.700 -0.027 0.000 1.017 316 E HN 0.637 nan 8.360 nan 0.000 0.431 317 I N 3.970 124.538 120.570 -0.002 0.000 2.377 317 I HA 0.355 4.549 4.170 0.041 0.000 0.293 317 I C -0.544 175.506 176.117 -0.112 0.000 0.987 317 I CA -0.167 61.080 61.300 -0.088 0.000 1.185 317 I CB 0.838 38.816 38.000 -0.037 0.000 1.341 317 I HN 0.677 nan 8.210 nan 0.000 0.455 318 S N 5.771 121.291 115.700 -0.301 0.000 2.667 318 S HA 0.715 5.209 4.470 0.041 0.000 0.292 318 S C -1.005 173.302 174.600 -0.488 0.000 1.126 318 S CA -0.681 57.402 58.200 -0.196 0.000 0.881 318 S CB 1.852 65.013 63.200 -0.066 0.000 1.132 318 S HN 0.395 nan 8.310 nan 0.000 0.492 319 F N 0.823 120.888 119.950 0.191 0.000 2.576 319 F HA 0.483 5.037 4.527 0.045 0.000 0.313 319 F C 0.157 176.060 175.800 0.173 0.000 1.078 319 F CA -0.764 57.372 58.000 0.228 0.000 0.921 319 F CB 1.664 40.889 39.000 0.375 0.000 1.232 319 F HN 0.801 nan 8.300 nan 0.000 0.459 320 D N 0.264 120.836 120.400 0.287 0.000 2.478 320 D HA 0.069 4.734 4.640 0.041 0.000 0.274 320 D C 1.055 177.464 176.300 0.182 0.000 1.234 320 D CA -0.342 53.770 54.000 0.187 0.000 1.069 320 D CB 0.237 41.108 40.800 0.119 0.000 1.113 320 D HN 0.592 nan 8.370 nan 0.000 0.571 321 E N -0.124 120.144 120.200 0.114 0.000 2.409 321 E HA -0.199 4.175 4.350 0.041 0.000 0.198 321 E C 0.916 177.532 176.600 0.025 0.000 1.024 321 E CA 1.039 57.489 56.400 0.084 0.000 0.861 321 E CB -0.272 29.465 29.700 0.063 0.000 0.788 321 E HN 0.533 nan 8.360 nan 0.000 0.521 322 K N -0.522 119.882 120.400 0.006 0.000 2.354 322 K HA 0.200 4.545 4.320 0.041 0.000 0.194 322 K C 0.898 177.379 176.600 -0.198 0.000 1.038 322 K CA 0.498 56.739 56.287 -0.076 0.000 1.052 322 K CB 0.765 33.246 32.500 -0.032 0.000 0.861 322 K HN 0.281 nan 8.250 nan 0.000 0.535 323 G N 1.487 110.218 108.800 -0.114 0.000 2.168 323 G HA2 -0.162 3.822 3.960 0.041 0.000 0.197 323 G HA3 -0.162 3.822 3.960 0.041 0.000 0.197 323 G C -0.618 174.457 174.900 0.292 0.000 0.997 323 G CA -0.429 44.540 45.100 -0.219 0.000 0.658 323 G HN 0.183 nan 8.290 nan 0.000 0.513 324 D N 1.867 122.424 120.400 0.261 0.000 2.255 324 D HA 0.463 5.128 4.640 0.041 0.000 0.249 324 D C -2.188 174.275 176.300 0.272 0.000 1.078 324 D CA -0.856 53.310 54.000 0.276 0.000 0.896 324 D CB 1.857 42.758 40.800 0.168 0.000 1.194 324 D HN 0.147 nan 8.370 nan 0.000 0.429 325 P HA 0.224 nan 4.420 nan 0.000 0.282 325 P C -0.879 176.371 177.300 -0.083 0.000 1.249 325 P CA -0.576 62.450 63.100 -0.124 0.000 0.806 325 P CB 0.822 32.464 31.700 -0.097 0.000 0.984 326 K N 2.642 122.950 120.400 -0.154 0.000 2.257 326 K HA 0.493 4.837 4.320 0.041 0.000 0.270 326 K C -0.266 176.279 176.600 -0.092 0.000 1.098 326 K CA -0.174 56.066 56.287 -0.079 0.000 0.943 326 K CB 0.090 32.556 32.500 -0.058 0.000 1.316 326 K HN 0.418 nan 8.250 nan 0.000 0.447 327 L N 2.136 123.318 121.223 -0.067 0.000 2.397 327 L HA 0.561 4.925 4.340 0.041 0.000 0.251 327 L C -2.184 174.648 176.870 -0.064 0.000 1.064 327 L CA -2.508 52.288 54.840 -0.073 0.000 0.859 327 L CB 1.415 43.425 42.059 -0.081 0.000 1.468 327 L HN 0.380 nan 8.230 nan 0.000 0.411 328 P HA 0.202 nan 4.420 nan 0.000 0.268 328 P C -0.067 177.176 177.300 -0.096 0.000 1.204 328 P CA -0.154 62.909 63.100 -0.062 0.000 0.768 328 P CB 0.495 32.160 31.700 -0.059 0.000 0.842 329 G N 1.322 110.089 108.800 -0.056 0.000 2.611 329 G HA2 0.197 4.181 3.960 0.041 0.000 0.273 329 G HA3 0.197 4.181 3.960 0.041 0.000 0.273 329 G C -0.823 174.024 174.900 -0.088 0.000 1.305 329 G CA -0.530 44.534 45.100 -0.059 0.000 1.010 329 G HN 0.374 nan 8.290 nan 0.000 0.509 330 Y N -0.904 119.435 120.300 0.064 0.000 2.497 330 Y HA 0.325 4.899 4.550 0.040 0.000 0.334 330 Y C 1.057 177.027 175.900 0.116 0.000 1.199 330 Y CA 0.067 58.223 58.100 0.093 0.000 1.425 330 Y CB 1.008 39.534 38.460 0.110 0.000 1.291 330 Y HN 0.372 nan 8.280 nan 0.000 0.562 331 V N 1.408 121.504 119.914 0.304 0.000 3.074 331 V HA 0.672 4.817 4.120 0.041 0.000 0.314 331 V C -0.642 175.602 176.094 0.249 0.000 1.117 331 V CA -1.440 60.981 62.300 0.202 0.000 1.014 331 V CB 2.057 33.915 31.823 0.059 0.000 1.057 331 V HN 0.692 nan 8.190 nan 0.000 0.438 332 M N 2.559 122.230 119.600 0.118 0.000 2.233 332 M HA 0.613 5.118 4.480 0.041 0.000 0.355 332 M C -1.396 174.922 176.300 0.030 0.000 1.191 332 M CA -0.255 55.102 55.300 0.094 0.000 1.101 332 M CB 0.703 33.234 32.600 -0.115 0.000 1.592 332 M HN 0.722 nan 8.290 nan 0.000 0.461 333 Y N 1.467 121.818 120.300 0.085 0.000 2.509 333 Y HA 0.573 5.148 4.550 0.041 0.000 0.341 333 Y C -0.327 175.638 175.900 0.108 0.000 1.038 333 Y CA -0.737 57.420 58.100 0.096 0.000 1.089 333 Y CB 1.727 40.253 38.460 0.110 0.000 1.241 333 Y HN 0.607 nan 8.280 nan 0.000 0.468 334 E N 1.269 121.611 120.200 0.236 0.000 2.256 334 E HA 0.324 4.698 4.350 0.041 0.000 0.267 334 E C -1.960 174.773 176.600 0.221 0.000 0.892 334 E CA -0.864 55.688 56.400 0.252 0.000 0.775 334 E CB 1.096 30.903 29.700 0.180 0.000 1.207 334 E HN 0.541 nan 8.360 nan 0.000 0.420 335 W N 3.797 125.190 121.300 0.156 0.000 2.358 335 W HA 0.345 5.029 4.660 0.040 0.000 0.307 335 W C -0.222 176.419 176.519 0.203 0.000 1.203 335 W CA -0.220 57.227 57.345 0.170 0.000 1.279 335 W CB 0.732 30.248 29.460 0.094 0.000 1.264 335 W HN 0.323 nan 8.180 nan 0.000 0.474 336 K N 1.758 122.389 120.400 0.385 0.000 2.466 336 K HA 0.471 4.816 4.320 0.041 0.000 0.260 336 K C -0.704 176.091 176.600 0.325 0.000 1.011 336 K CA -1.423 55.109 56.287 0.410 0.000 0.871 336 K CB 1.908 34.528 32.500 0.200 0.000 1.404 336 K HN 0.067 nan 8.250 nan 0.000 0.450 337 K N 1.036 121.498 120.400 0.104 0.000 2.379 337 K HA 0.149 4.494 4.320 0.041 0.000 0.284 337 K C 0.291 176.817 176.600 -0.124 0.000 1.044 337 K CA -0.145 55.995 56.287 -0.246 0.000 0.974 337 K CB 0.784 33.060 32.500 -0.373 0.000 0.962 337 K HN 0.746 nan 8.250 nan 0.000 0.474 338 G N 3.303 112.015 108.800 -0.146 0.000 2.557 338 G HA2 0.141 4.126 3.960 0.041 0.000 0.292 338 G HA3 0.141 4.126 3.960 0.041 0.000 0.292 338 G C -1.663 173.171 174.900 -0.110 0.000 1.237 338 G CA -1.236 43.794 45.100 -0.116 0.000 0.978 338 G HN 0.328 nan 8.290 nan 0.000 0.498 339 P HA -0.159 nan 4.420 nan 0.000 0.215 339 P C 1.257 178.509 177.300 -0.080 0.000 1.163 339 P CA 1.868 64.923 63.100 -0.075 0.000 0.894 339 P CB -0.014 31.647 31.700 -0.065 0.000 0.791 340 D N -2.153 118.195 120.400 -0.086 0.000 2.351 340 D HA -0.010 4.654 4.640 0.041 0.000 0.216 340 D C 1.452 177.692 176.300 -0.101 0.000 0.968 340 D CA 1.285 55.236 54.000 -0.083 0.000 0.899 340 D CB -1.074 39.678 40.800 -0.079 0.000 0.907 340 D HN 0.337 nan 8.370 nan 0.000 0.514 341 G N 0.020 108.738 108.800 -0.136 0.000 2.176 341 G HA2 -0.278 3.706 3.960 0.041 0.000 0.232 341 G HA3 -0.278 3.706 3.960 0.041 0.000 0.232 341 G C 0.138 174.866 174.900 -0.286 0.000 0.986 341 G CA 0.170 45.158 45.100 -0.186 0.000 0.643 341 G HN 0.743 nan 8.290 nan 0.000 0.522 342 K N -0.085 120.174 120.400 -0.234 0.000 2.118 342 K HA 0.727 5.072 4.320 0.041 0.000 0.254 342 K C -0.529 175.936 176.600 -0.226 0.000 0.961 342 K CA -1.087 55.062 56.287 -0.230 0.000 0.876 342 K CB 1.322 33.778 32.500 -0.072 0.000 1.077 342 K HN -0.065 nan 8.250 nan 0.000 0.440 343 F N 1.129 121.132 119.950 0.088 0.000 2.495 343 F HA 0.209 4.761 4.527 0.041 0.000 0.365 343 F C 1.103 177.009 175.800 0.176 0.000 1.090 343 F CA 0.464 58.563 58.000 0.165 0.000 1.235 343 F CB 1.363 40.521 39.000 0.263 0.000 1.119 343 F HN 0.668 nan 8.300 nan 0.000 0.562 344 T N 2.532 117.182 114.554 0.160 0.000 2.754 344 T HA 0.499 4.874 4.350 0.041 0.000 0.296 344 T C -1.572 172.711 174.700 -0.695 0.000 1.205 344 T CA -0.685 61.218 62.100 -0.328 0.000 1.009 344 T CB 0.679 69.293 68.868 -0.423 0.000 1.368 344 T HN 0.320 nan 8.240 nan 0.000 0.509 345 Y N 1.681 121.343 120.300 -1.064 0.000 2.327 345 Y HA 0.795 5.370 4.550 0.041 0.000 0.336 345 Y C -0.470 175.302 175.900 -0.215 0.000 1.035 345 Y CA -1.238 56.304 58.100 -0.929 0.000 1.165 345 Y CB 0.298 38.078 38.460 -1.134 0.000 1.181 345 Y HN 0.220 nan 8.280 nan 0.000 0.494 346 I N 3.698 124.304 120.570 0.060 0.000 2.545 346 I HA 0.256 4.451 4.170 0.041 0.000 0.292 346 I C -0.237 175.899 176.117 0.031 0.000 1.040 346 I CA -1.245 60.108 61.300 0.089 0.000 1.068 346 I CB 1.872 39.860 38.000 -0.021 0.000 1.251 346 I HN 0.801 nan 8.210 nan 0.000 0.424 347 Q N 4.154 123.807 119.800 -0.244 0.000 2.361 347 Q HA 0.081 4.446 4.340 0.041 0.000 0.276 347 Q C -0.153 175.712 176.000 -0.225 0.000 1.022 347 Q CA 0.068 55.511 55.803 -0.599 0.000 0.898 347 Q CB 1.071 29.459 28.738 -0.584 0.000 1.246 347 Q HN 0.543 nan 8.270 nan 0.000 0.410 348 Q N 0.000 119.699 119.800 -0.168 0.000 2.315 348 Q HA 0.000 4.364 4.340 0.041 0.000 0.214 348 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 348 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481